FMO DATABASE

FMODB ID: GNZR1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2615396.652249
FMO2-HF: Nuclear repulsion	2520900.637752
FMO2-HF: Total energy	-94496.014496
FMO2-MP2: Total energy	-94771.191379

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.
-4.948	-0.803	0.084	-1.996	-2.229	0.004

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 : 0.037 / q_NPA : 0.014

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	0.039	0.020	3.258	-0.475	2.570	0.059	-1.635	-1.468	0.002
4	A	12	GLY	0	0.030	0.006	5.115	0.012	0.033	-0.001	-0.002	-0.017	0.000
5	A	13	ASP	-1	-0.803	-0.922	8.673	-0.378	-0.378	0.000	0.000	0.000	0.000
6	A	14	CYS	0	-0.048	-0.029	10.876	0.125	0.125	0.000	0.000	0.000	0.000
7	A	15	ARG	1	0.917	0.971	13.493	0.306	0.306	0.000	0.000	0.000	0.000
8	A	16	VAL	0	0.053	0.022	16.142	0.034	0.034	0.000	0.000	0.000	0.000
9	A	17	CYS	0	-0.021	0.026	14.102	0.049	0.049	0.000	0.000	0.000	0.000
10	A	18	SER	0	0.083	0.028	16.707	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	19	PHE	0	0.002	-0.017	15.853	0.000	0.000	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.868	0.937	16.719	0.144	0.144	0.000	0.000	0.000	0.000
13	A	21	MET	0	-0.007	-0.014	17.586	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	22	SER	0	0.017	0.008	19.891	0.006	0.006	0.000	0.000	0.000	0.000
15	A	23	LEU	0	0.001	0.008	16.760	0.000	0.000	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.041	0.009	13.499	0.013	0.013	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.040	-0.011	16.138	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	26	THR	0	-0.020	-0.022	18.473	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.013	0.020	15.837	0.011	0.011	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.911	0.972	15.796	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	29	CYS	0	0.000	0.017	12.879	0.038	0.038	0.000	0.000	0.000	0.000
22	A	30	THR	0	-0.040	-0.025	9.352	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	31	PRO	0	0.034	0.008	7.783	0.218	0.218	0.000	0.000	0.000	0.000
24	A	32	GLY	0	0.019	0.014	3.634	-0.445	-0.309	0.004	-0.039	-0.101	0.000
25	A	33	ASP	-1	-0.902	-0.935	4.386	1.632	1.787	-0.001	-0.013	-0.140	0.000
26	A	34	ALA	0	0.041	0.022	7.120	0.285	0.285	0.000	0.000	0.000	0.000
27	A	35	CYS	0	-0.056	-0.033	8.177	-0.289	-0.289	0.000	0.000	0.000	0.000
28	A	36	VAL	0	0.088	0.044	10.101	0.169	0.169	0.000	0.000	0.000	0.000
29	A	37	ALA	0	-0.037	-0.024	11.441	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	38	VAL	0	0.012	0.004	5.662	-0.172	-0.172	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.927	-0.945	8.884	0.349	0.349	0.000	0.000	0.000	0.000
32	A	40	SER	0	-0.013	-0.018	4.591	0.318	0.381	-0.001	-0.002	-0.059	0.000
33	A	41	GLY	0	0.129	0.067	7.083	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	42	ARG	1	0.923	0.960	5.254	-1.331	-1.331	0.000	0.000	0.000	0.000
35	A	43	GLN	0	-0.023	-0.009	3.377	-3.016	-2.291	0.024	-0.305	-0.444	0.002
36	A	44	ILE	0	0.018	0.010	7.877	-0.385	-0.385	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.757	-0.843	10.888	0.410	0.410	0.000	0.000	0.000	0.000
38	A	46	ARG	1	0.857	0.916	6.039	-1.770	-1.770	0.000	0.000	0.000	0.000
39	A	47	PHE	0	-0.017	-0.002	12.008	-0.140	-0.140	0.000	0.000	0.000	0.000
40	A	48	PHE	0	0.029	-0.001	13.695	-0.098	-0.098	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.846	0.916	14.789	-0.504	-0.504	0.000	0.000	0.000	0.000
42	A	50	ASN	0	-0.045	-0.026	14.317	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.078	-0.034	16.764	-0.084	-0.084	0.000	0.000	0.000	0.000
44	A	52	PRO	0	0.062	0.024	19.778	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	53	HIS	0	0.001	-0.011	21.370	0.006	0.006	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.030	0.020	19.356	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	55	ALA	0	-0.010	0.009	20.128	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	56	VAL	0	0.031	0.022	21.062	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	57	GLN	0	-0.047	-0.034	22.724	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	58	TYR	0	-0.027	-0.031	17.741	0.002	0.002	0.000	0.000	0.000	0.000
51	A	59	LEU	0	0.002	0.005	20.920	0.009	0.009	0.000	0.000	0.000	0.000
52	A	60	ALA	0	0.011	0.010	23.375	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.835	-0.911	17.618	0.193	0.193	0.000	0.000	0.000	0.000
54	A	62	PRO	0	0.036	0.012	19.388	0.009	0.009	0.000	0.000	0.000	0.000
55	A	63	PHE	0	-0.017	0.001	11.466	0.004	0.004	0.000	0.000	0.000	0.000
56	A	64	TRP	0	0.094	0.039	14.103	0.044	0.044	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.845	-0.918	10.960	0.733	0.733	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.804	0.901	12.418	-0.297	-0.297	0.000	0.000	0.000	0.000
59	A	67	ARG	1	0.768	0.854	15.167	-0.176	-0.176	0.000	0.000	0.000	0.000
60	A	68	ALA	0	0.019	0.000	16.803	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	69	ILE	0	-0.080	-0.042	12.907	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.020	0.013	16.533	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.024	0.025	19.192	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.817	0.906	14.773	-0.472	-0.472	0.000	0.000	0.000	0.000
65	A	73	TYR	0	-0.071	-0.077	16.130	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.009	0.011	21.881	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	75	PRO	0	0.024	0.028	24.569	0.004	0.004	0.000	0.000	0.000	0.000
68	A	76	VAL	0	0.061	0.009	28.102	0.001	0.001	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.853	-0.924	29.397	0.113	0.113	0.000	0.000	0.000	0.000
70	A	78	ALA	0	-0.072	-0.035	28.112	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	79	LEU	0	0.018	-0.004	25.548	0.002	0.002	0.000	0.000	0.000	0.000
72	A	80	THR	0	0.047	0.035	28.731	0.000	0.000	0.000	0.000	0.000	0.000
73	A	81	PRO	0	-0.051	-0.037	29.872	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.007	-0.007	24.916	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	83	ILE	0	-0.043	0.004	27.957	0.003	0.003	0.000	0.000	0.000	0.000
76	A	84	ARG	1	0.875	0.936	30.466	-0.089	-0.089	0.000	0.000	0.000	0.000
77	A	85	ASP	-1	-0.733	-0.828	24.242	0.154	0.154	0.000	0.000	0.000	0.000
78	A	86	SER	0	0.014	0.005	24.760	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	87	ASP	-1	-0.874	-0.942	20.288	0.220	0.220	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.791	-0.906	22.017	0.200	0.200	0.000	0.000	0.000	0.000
81	A	89	VAL	0	0.001	0.009	17.390	0.007	0.007	0.000	0.000	0.000	0.000
82	A	90	VAL	0	-0.034	-0.018	20.169	0.015	0.015	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.794	0.879	21.819	-0.130	-0.130	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.752	0.844	20.919	-0.208	-0.208	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.036	-0.013	20.475	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	94	VAL	0	0.015	-0.007	22.485	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	95	ALA	0	0.015	0.025	25.776	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	96	TYR	0	-0.021	-0.011	22.441	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.811	0.876	23.613	-0.200	-0.200	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.026	0.018	27.915	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	99	PRO	0	0.074	0.045	30.879	0.002	0.002	0.000	0.000	0.000	0.000
92	A	100	ARG	1	0.954	0.962	34.033	-0.106	-0.106	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.799	-0.910	35.588	0.082	0.082	0.000	0.000	0.000	0.000
94	A	102	GLN	0	0.004	-0.007	34.803	0.004	0.004	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.105	-0.037	31.449	0.002	0.002	0.000	0.000	0.000	0.000
96	A	104	SER	0	-0.008	-0.029	34.979	0.001	0.001	0.000	0.000	0.000	0.000
97	A	105	ALA	0	-0.081	-0.036	34.938	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.005	-0.007	29.959	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.049	-0.010	33.413	0.002	0.002	0.000	0.000	0.000	0.000
100	A	108	PHE	0	0.001	-0.009	35.819	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.796	-0.882	29.592	0.121	0.121	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.861	-0.908	29.594	0.104	0.104	0.000	0.000	0.000	0.000
103	A	111	ASP	-1	-0.752	-0.864	26.111	0.167	0.167	0.000	0.000	0.000	0.000
104	A	112	ARG	1	0.789	0.868	27.618	-0.138	-0.138	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.821	-0.900	24.194	0.167	0.167	0.000	0.000	0.000	0.000
106	A	114	VAL	0	0.011	0.026	26.465	0.004	0.004	0.000	0.000	0.000	0.000
107	A	115	ARG	1	0.771	0.857	28.066	-0.106	-0.106	0.000	0.000	0.000	0.000
108	A	116	ILE	0	0.010	0.007	28.785	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	117	THR	0	-0.030	-0.015	26.925	0.002	0.002	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.005	-0.016	29.429	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	119	ALA	0	0.002	0.017	32.436	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.951	-0.965	31.351	0.128	0.128	0.000	0.000	0.000	0.000
113	A	121	ARG	1	0.772	0.868	29.935	-0.145	-0.145	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.025	-0.021	34.034	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	123	PRO	0	0.005	0.007	37.329	0.001	0.001	0.000	0.000	0.000	0.000
116	A	124	LEU	0	0.019	-0.001	40.609	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	125	GLU	-1	-0.832	-0.898	42.609	0.070	0.070	0.000	0.000	0.000	0.000
118	A	126	GLN	0	0.043	0.027	40.384	0.003	0.003	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.006	0.010	38.105	0.000	0.000	0.000	0.000	0.000	0.000
120	A	128	GLU	-1	-0.729	-0.841	41.055	0.062	0.062	0.000	0.000	0.000	0.000
121	A	129	GLN	0	-0.051	-0.017	42.235	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.046	-0.016	34.938	0.000	0.000	0.000	0.000	0.000	0.000
123	A	131	ALA	0	-0.057	-0.031	40.326	0.002	0.002	0.000	0.000	0.000	0.000
124	A	132	ALA	0	-0.009	-0.004	42.608	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.765	-0.857	36.361	0.092	0.092	0.000	0.000	0.000	0.000
126	A	134	ARG	1	0.933	0.961	33.795	-0.090	-0.090	0.000	0.000	0.000	0.000
127	A	135	ASP	-1	-0.877	-0.938	33.096	0.108	0.108	0.000	0.000	0.000	0.000
128	A	136	TYR	0	0.083	0.026	32.517	0.004	0.004	0.000	0.000	0.000	0.000
129	A	137	LEU	0	-0.004	0.011	29.899	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	138	VAL	0	0.023	0.021	33.228	0.001	0.001	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.748	0.828	35.158	-0.076	-0.076	0.000	0.000	0.000	0.000
132	A	140	ALA	0	-0.013	-0.002	35.706	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	141	TYR	0	-0.001	-0.006	30.045	0.000	0.000	0.000	0.000	0.000	0.000
134	A	142	VAL	0	-0.005	-0.005	36.122	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	143	VAL	0	-0.027	-0.012	39.487	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	144	GLN	0	-0.025	-0.002	36.389	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	145	ARG	1	0.830	0.893	36.255	-0.101	-0.101	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.007	0.018	40.725	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	147	PRO	0	0.034	0.005	44.117	0.000	0.000	0.000	0.000	0.000	0.000
140	A	148	PRO	0	0.081	0.032	47.195	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	149	GLY	0	0.034	0.025	48.810	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.804	0.875	48.104	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.029	0.005	44.902	0.000	0.000	0.000	0.000	0.000	0.000
144	A	152	PHE	0	0.040	0.031	48.409	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.795	0.894	46.800	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	154	PHE	0	0.002	-0.011	43.412	0.000	0.000	0.000	0.000	0.000	0.000
147	A	155	MET	0	-0.008	0.006	46.825	0.001	0.001	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.886	0.938	49.261	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	157	ASP	-1	-0.778	-0.869	42.841	0.071	0.071	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.822	-0.880	42.030	0.068	0.068	0.000	0.000	0.000	0.000
151	A	159	ASP	-1	-0.807	-0.921	38.917	0.085	0.085	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.864	0.919	39.127	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	161	GLN	0	0.012	0.016	35.922	0.000	0.000	0.000	0.000	0.000	0.000
154	A	162	VAL	0	0.023	0.006	39.007	0.001	0.001	0.000	0.000	0.000	0.000
155	A	163	ARG	1	0.765	0.843	40.636	-0.063	-0.063	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.790	0.890	38.406	-0.087	-0.087	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.039	-0.015	37.248	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.015	-0.011	41.771	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	167	ALA	0	0.030	0.010	45.147	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	168	LYS	1	0.930	0.974	39.441	-0.087	-0.087	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.842	0.909	41.843	-0.078	-0.078	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.029	0.007	46.244	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	171	PRO	0	0.002	-0.001	49.545	0.001	0.001	0.000	0.000	0.000	0.000
164	A	172	GLU	-1	-0.831	-0.931	52.443	0.049	0.049	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.882	-0.937	54.052	0.047	0.047	0.000	0.000	0.000	0.000
166	A	174	SER	0	-0.051	-0.033	54.714	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.003	-0.001	50.194	0.000	0.000	0.000	0.000	0.000	0.000
168	A	176	GLY	0	0.057	0.048	53.998	0.001	0.001	0.000	0.000	0.000	0.000
169	A	177	LEU	0	-0.046	-0.018	54.889	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	178	MET	0	-0.076	-0.062	47.768	0.001	0.001	0.000	0.000	0.000	0.000
171	A	179	THR	0	-0.016	-0.010	52.374	0.002	0.002	0.000	0.000	0.000	0.000
172	A	180	GLN	0	-0.007	-0.009	54.580	0.000	0.000	0.000	0.000	0.000	0.000
173	A	181	ASP	-1	-0.827	-0.870	48.385	0.058	0.058	0.000	0.000	0.000	0.000
174	A	182	PRO	0	0.039	0.005	49.105	0.000	0.000	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.861	-0.898	44.043	0.066	0.066	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.056	0.012	46.385	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.882	-0.931	40.401	0.081	0.081	0.000	0.000	0.000	0.000
178	A	186	VAL	0	-0.002	-0.009	44.806	0.001	0.001	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.779	0.867	46.435	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	188	ARG	1	0.940	0.976	42.870	-0.066	-0.066	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.053	-0.018	44.447	0.001	0.001	0.000	0.000	0.000	0.000
182	A	190	VAL	0	0.009	-0.003	46.846	0.000	0.000	0.000	0.000	0.000	0.000
183	A	191	ALA	0	0.032	0.013	50.220	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	192	SER	0	-0.096	-0.044	47.845	0.000	0.000	0.000	0.000	0.000	0.000
185	A	193	ARG	1	0.805	0.869	47.300	-0.060	-0.060	0.000	0.000	0.000	0.000
186	A	194	LEU	0	0.064	0.057	51.194	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.858	0.921	52.114	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	196	GLY	0	-0.018	-0.019	57.532	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	ASP	-1	-0.914	-0.975	61.034	0.035	0.035	0.000	0.000	0.000	0.000
190	A	198	ASP	-1	-0.931	-0.950	58.485	0.041	0.041	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.033	-0.008	55.070	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	LEU	0	0.012	-0.003	58.557	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	GLU	-1	-0.844	-0.875	58.697	0.040	0.040	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.030	0.004	53.990	0.000	0.000	0.000	0.000	0.000	0.000
195	A	203	LEU	0	-0.049	-0.012	56.729	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	HIS	1	0.811	0.882	58.663	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	205	ASP	-1	-0.741	-0.833	53.664	0.047	0.047	0.000	0.000	0.000	0.000
198	A	206	PRO	0	0.006	-0.004	54.563	0.000	0.000	0.000	0.000	0.000	0.000
199	A	207	ASP	-1	-0.865	-0.895	49.101	0.054	0.054	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.056	0.006	47.559	0.000	0.000	0.000	0.000	0.000	0.000
201	A	209	THR	0	-0.017	-0.011	46.556	0.002	0.002	0.000	0.000	0.000	0.000
202	A	210	VAL	0	-0.049	-0.022	49.407	0.001	0.001	0.000	0.000	0.000	0.000
203	A	211	ARG	1	0.806	0.893	50.937	-0.042	-0.042	0.000	0.000	0.000	0.000
204	A	212	LEU	0	0.002	-0.003	49.001	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	213	ALA	0	-0.002	-0.006	49.149	0.000	0.000	0.000	0.000	0.000	0.000
206	A	214	ALA	0	-0.029	-0.021	51.058	0.000	0.000	0.000	0.000	0.000	0.000
207	A	215	VAL	0	-0.039	-0.038	54.571	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	216	GLU	-1	-0.977	-0.969	50.224	0.052	0.052	0.000	0.000	0.000	0.000
209	A	217	HIS	0	-0.025	-0.012	50.843	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	218	ALA	0	0.002	0.024	56.078	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	SER	0	0.037	0.017	59.184	0.000	0.000	0.000	0.000	0.000	0.000
212	A	220	LEU	0	0.023	-0.008	62.084	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.815	-0.894	64.172	0.031	0.031	0.000	0.000	0.000	0.000
214	A	222	ALA	0	0.043	0.036	62.881	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.017	0.000	59.387	0.000	0.000	0.000	0.000	0.000	0.000
216	A	224	ARG	1	0.712	0.825	63.329	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	225	GLU	-1	-0.883	-0.918	65.629	0.032	0.032	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.045	-0.023	61.221	0.000	0.000	0.000	0.000	0.000	0.000
219	A	227	ASP	-1	-0.946	-0.951	64.555	0.030	0.030	0.000	0.000	0.000	0.000
220	A	228	GLU	-1	-0.792	-0.901	57.805	0.040	0.040	0.000	0.000	0.000	0.000
221	A	229	PRO	0	0.020	0.009	58.832	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.837	-0.920	53.743	0.044	0.044	0.000	0.000	0.000	0.000
223	A	231	PRO	0	-0.040	-0.042	55.453	0.000	0.000	0.000	0.000	0.000	0.000
224	A	232	GLU	-1	-0.901	-0.942	49.521	0.052	0.052	0.000	0.000	0.000	0.000
225	A	233	VAL	0	0.007	0.006	53.445	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	ARG	1	0.834	0.914	55.358	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.020	-0.002	54.994	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.035	0.021	53.846	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	ILE	0	-0.014	-0.014	55.796	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	238	ALA	0	-0.062	-0.040	59.207	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	239	GLY	0	-0.024	0.022	57.861	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.875	0.933	58.907	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.055	-0.032	60.299	-0.002	-0.002	0.000	0.000	0.000	0.000

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