FMO DATABASE

FMODB ID: MN36Z

Calculation Name: 4Z85-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z85

Chain ID: A

ChEMBL ID:

UniProt ID: A4UVY1

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	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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2179159.547769
FMO2-HF: Nuclear repulsion	2099031.400516
FMO2-HF: Total energy	-80128.147253
FMO2-MP2: Total energy	-80357.392129

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:THR)

Summations of interaction energy for fragment #1(A:2: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.
-0.41	1.402	0.04	-0.721	-1.132	0.001

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / 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	4	ILE	0	0.021	-0.001	3.097	-0.488	1.324	0.040	-0.721	-1.132	0.001
4	A	5	ALA	0	0.024	0.023	5.401	0.059	0.059	0.000	0.000	0.000	0.000
5	A	6	MET	0	0.042	0.006	8.398	0.092	0.092	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.007	-0.009	11.478	0.034	0.034	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.007	0.018	11.971	0.055	0.055	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.034	-0.002	8.800	0.006	0.006	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.050	-0.001	13.015	0.008	0.008	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.032	-0.016	15.016	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	12	MET	0	0.059	0.050	16.783	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.078	0.050	11.470	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.877	0.941	12.160	0.204	0.204	0.000	0.000	0.000	0.000
14	A	15	TYR	0	0.032	0.026	13.362	-0.068	-0.068	0.000	0.000	0.000	0.000
15	A	16	TRP	0	0.019	0.019	13.053	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.002	0.002	7.499	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.009	0.028	10.895	-0.103	-0.103	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.045	-0.039	13.613	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.007	0.000	12.674	0.059	0.059	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.088	-0.054	10.058	-0.092	-0.092	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.003	0.011	11.976	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.010	0.005	15.550	0.064	0.064	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.001	0.004	17.552	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.778	0.885	17.711	0.461	0.461	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.038	0.029	22.226	0.012	0.012	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.016	-0.034	25.796	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.037	0.029	28.203	0.013	0.013	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.003	-0.002	31.056	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.017	0.002	33.111	0.008	0.008	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.018	0.006	35.454	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.001	-0.012	38.800	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.019	0.011	40.809	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.022	0.008	43.471	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.018	-0.037	44.622	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.885	-0.933	47.818	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.021	-0.006	48.080	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.016	0.009	44.438	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	CYS	0	0.012	0.002	41.708	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.036	-0.003	38.393	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.021	-0.014	37.400	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.015	0.015	32.426	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.014	0.003	29.120	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.035	0.018	27.447	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.013	-0.001	23.162	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.057	-0.029	23.146	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.001	-0.005	24.184	0.018	0.018	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.010	0.007	24.786	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	49	TYR	0	0.012	0.007	27.688	0.007	0.007	0.000	0.000	0.000	0.000
49	A	50	MET	0	-0.100	-0.058	27.113	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.015	0.017	31.253	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.940	-0.978	34.256	-0.140	-0.140	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.956	-0.952	37.419	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.027	0.002	39.229	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.001	0.013	37.867	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.015	0.006	35.060	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.002	-0.018	31.955	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.012	-0.002	27.961	0.008	0.008	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.018	0.004	28.645	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.051	-0.020	25.274	0.011	0.011	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.011	-0.009	27.133	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.846	-0.916	26.507	-0.193	-0.193	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.856	0.941	29.351	0.127	0.127	0.000	0.000	0.000	0.000
63	A	75	LYS	1	0.821	0.886	32.049	0.130	0.130	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.853	-0.932	34.634	-0.094	-0.094	0.000	0.000	0.000	0.000
65	A	77	THR	0	-0.023	-0.018	34.101	0.005	0.005	0.000	0.000	0.000	0.000
66	A	78	LEU	0	0.018	0.011	33.611	0.001	0.001	0.000	0.000	0.000	0.000
67	A	79	LYS	1	0.868	0.924	36.377	0.079	0.079	0.000	0.000	0.000	0.000
68	A	80	ASN	0	-0.011	-0.021	39.807	0.007	0.007	0.000	0.000	0.000	0.000
69	A	81	ILE	0	-0.009	-0.004	36.009	0.002	0.002	0.000	0.000	0.000	0.000
70	A	82	ILE	0	-0.045	-0.029	37.948	0.003	0.003	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.835	-0.887	41.478	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	84	ARG	1	0.857	0.938	43.767	0.077	0.077	0.000	0.000	0.000	0.000
73	A	85	GLU	-1	-0.922	-0.946	42.829	-0.076	-0.076	0.000	0.000	0.000	0.000
74	A	86	GLN	0	-0.037	-0.027	42.801	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	87	PHE	0	-0.037	-0.037	35.401	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	88	VAL	0	0.029	0.030	39.209	0.001	0.001	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.015	-0.001	33.386	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	90	ASN	0	-0.015	-0.022	36.171	0.007	0.007	0.000	0.000	0.000	0.000
79	A	91	MET	0	-0.025	-0.002	33.092	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	92	VAL	0	0.028	-0.004	30.671	0.008	0.008	0.000	0.000	0.000	0.000
81	A	93	ASP	-1	-0.765	-0.874	31.658	-0.151	-0.151	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.720	-0.807	32.783	-0.158	-0.158	0.000	0.000	0.000	0.000
83	A	95	ARG	1	0.782	0.874	34.468	0.125	0.125	0.000	0.000	0.000	0.000
84	A	96	ILE	0	0.003	0.001	34.621	0.006	0.006	0.000	0.000	0.000	0.000
85	A	97	ALA	0	-0.009	0.015	31.017	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	98	GLU	-1	-0.863	-0.935	31.960	-0.147	-0.147	0.000	0.000	0.000	0.000
87	A	99	ARG	1	0.850	0.896	33.468	0.105	0.105	0.000	0.000	0.000	0.000
88	A	100	MET	0	-0.024	0.003	28.471	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	101	VAL	0	-0.012	-0.017	28.296	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	102	LEU	0	0.009	0.019	30.594	0.000	0.000	0.000	0.000	0.000	0.000
91	A	103	CYS	0	0.002	0.020	33.482	0.006	0.006	0.000	0.000	0.000	0.000
92	A	104	GLY	0	-0.050	-0.024	29.804	0.000	0.000	0.000	0.000	0.000	0.000
93	A	105	SER	0	-0.076	-0.044	30.341	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	106	ASP	-1	-0.923	-0.970	30.967	-0.113	-0.113	0.000	0.000	0.000	0.000
95	A	107	PHE	0	0.046	0.007	32.903	0.006	0.006	0.000	0.000	0.000	0.000
96	A	108	PRO	0	-0.031	0.031	34.644	0.006	0.006	0.000	0.000	0.000	0.000
97	A	109	SER	0	-0.062	-0.054	36.692	0.002	0.002	0.000	0.000	0.000	0.000
98	A	110	HIS	0	-0.066	-0.038	40.288	0.007	0.007	0.000	0.000	0.000	0.000
99	A	111	ILE	0	-0.005	0.006	40.109	0.004	0.004	0.000	0.000	0.000	0.000
100	A	112	SER	0	-0.016	-0.020	40.883	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	113	GLU	-1	-0.743	-0.863	36.048	-0.112	-0.112	0.000	0.000	0.000	0.000
102	A	114	ALA	0	-0.004	-0.011	39.222	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.909	-0.954	41.163	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	116	ALA	0	-0.037	-0.013	39.983	0.001	0.001	0.000	0.000	0.000	0.000
105	A	117	VAL	0	-0.067	-0.031	36.685	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	118	GLY	0	0.015	0.024	39.944	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	119	PHE	0	-0.071	-0.058	36.309	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.848	-0.918	42.281	-0.080	-0.080	0.000	0.000	0.000	0.000
109	A	121	LEU	0	-0.023	-0.014	42.719	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	122	THR	0	-0.049	-0.036	45.699	0.005	0.005	0.000	0.000	0.000	0.000
111	A	123	PRO	0	-0.005	-0.014	46.635	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	124	SER	0	-0.033	-0.027	45.259	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	125	THR	0	-0.057	-0.043	47.704	0.004	0.004	0.000	0.000	0.000	0.000
114	A	126	THR	0	-0.081	-0.067	46.668	0.003	0.003	0.000	0.000	0.000	0.000
115	A	127	ILE	0	-0.057	-0.033	43.618	0.000	0.000	0.000	0.000	0.000	0.000
116	A	128	ASP	-1	-0.845	-0.914	47.809	-0.071	-0.071	0.000	0.000	0.000	0.000
117	A	129	VAL	0	-0.076	-0.020	42.025	0.000	0.000	0.000	0.000	0.000	0.000
118	A	130	PRO	0	0.047	0.048	44.622	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	131	ARG	1	0.924	0.974	41.846	0.091	0.091	0.000	0.000	0.000	0.000
120	A	132	ILE	0	0.020	0.005	37.792	0.004	0.004	0.000	0.000	0.000	0.000
121	A	133	THR	0	0.009	-0.002	41.778	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	134	ASP	-1	-0.816	-0.894	40.554	-0.100	-0.100	0.000	0.000	0.000	0.000
123	A	135	ALA	0	-0.025	0.007	38.582	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	136	PRO	0	-0.043	-0.014	35.553	0.006	0.006	0.000	0.000	0.000	0.000
125	A	137	ILE	0	0.032	-0.002	36.083	0.004	0.004	0.000	0.000	0.000	0.000
126	A	138	ALA	0	-0.012	0.000	37.477	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	139	TRP	0	0.019	0.005	32.612	0.000	0.000	0.000	0.000	0.000	0.000
128	A	140	GLU	-1	-0.696	-0.808	39.271	-0.090	-0.090	0.000	0.000	0.000	0.000
129	A	141	CYS	0	-0.075	-0.039	38.376	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.945	0.978	40.760	0.086	0.086	0.000	0.000	0.000	0.000
131	A	143	LEU	0	-0.031	-0.022	37.866	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	144	TYR	0	0.009	0.026	37.324	0.003	0.003	0.000	0.000	0.000	0.000
133	A	145	LYS	1	0.927	0.946	35.983	0.111	0.111	0.000	0.000	0.000	0.000
134	A	146	ILE	0	0.034	0.025	34.076	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	147	ILE	0	-0.027	-0.009	31.325	0.008	0.008	0.000	0.000	0.000	0.000
136	A	148	ASP	-1	-0.800	-0.887	31.203	-0.128	-0.128	0.000	0.000	0.000	0.000
137	A	149	PHE	0	-0.045	-0.014	21.950	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	150	SER	0	-0.018	-0.046	26.791	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.985	0.980	28.919	0.080	0.080	0.000	0.000	0.000	0.000
140	A	152	GLN	0	0.017	0.031	27.081	0.007	0.007	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.845	0.937	24.293	0.217	0.217	0.000	0.000	0.000	0.000
142	A	154	SER	0	-0.006	-0.028	28.856	0.007	0.007	0.000	0.000	0.000	0.000
143	A	155	MET	0	-0.051	-0.021	27.353	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	156	VAL	0	0.035	0.017	30.064	0.011	0.011	0.000	0.000	0.000	0.000
145	A	157	PHE	0	0.001	-0.012	30.144	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	158	GLY	0	0.024	0.012	34.344	0.009	0.009	0.000	0.000	0.000	0.000
147	A	159	GLU	-1	-0.883	-0.957	36.530	-0.105	-0.105	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.035	-0.023	35.749	0.003	0.003	0.000	0.000	0.000	0.000
149	A	161	VAL	0	-0.008	-0.004	40.012	0.003	0.003	0.000	0.000	0.000	0.000
150	A	162	ALA	0	0.017	0.011	43.066	0.004	0.004	0.000	0.000	0.000	0.000
151	A	163	MET	0	-0.051	-0.025	38.232	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	164	TYR	0	0.005	0.004	41.426	0.007	0.007	0.000	0.000	0.000	0.000
153	A	165	PHE	0	0.020	-0.017	39.270	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	166	ARG	1	0.849	0.927	40.812	0.107	0.107	0.000	0.000	0.000	0.000
155	A	167	GLU	-1	-0.881	-0.938	43.380	-0.081	-0.081	0.000	0.000	0.000	0.000
156	A	168	GLU	-1	-0.799	-0.889	42.248	-0.101	-0.101	0.000	0.000	0.000	0.000
157	A	169	LEU	0	-0.070	-0.042	38.060	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	170	ILE	0	-0.010	0.005	40.458	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.853	-0.923	43.092	-0.089	-0.089	0.000	0.000	0.000	0.000
160	A	172	GLU	-1	-0.899	-0.955	44.985	-0.079	-0.079	0.000	0.000	0.000	0.000
161	A	173	GLU	-1	-0.896	-0.945	47.363	-0.071	-0.071	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.818	0.903	43.371	0.096	0.096	0.000	0.000	0.000	0.000
163	A	175	LEU	0	0.007	0.008	44.084	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	176	ARG	1	0.854	0.930	39.751	0.103	0.103	0.000	0.000	0.000	0.000
165	A	177	VAL	0	0.076	0.042	36.352	0.003	0.003	0.000	0.000	0.000	0.000
166	A	178	ARG	1	0.824	0.920	38.746	0.095	0.095	0.000	0.000	0.000	0.000
167	A	179	VAL	0	0.006	-0.011	33.108	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	180	ASP	-1	-0.922	-0.946	34.485	-0.152	-0.152	0.000	0.000	0.000	0.000
169	A	181	LEU	0	-0.005	0.007	35.585	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	182	PHE	0	0.027	0.013	32.745	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	183	GLN	0	-0.041	-0.024	31.944	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	184	PRO	0	-0.009	0.012	29.496	0.001	0.001	0.000	0.000	0.000	0.000
173	A	185	TYR	0	-0.051	-0.053	27.547	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	186	GLY	0	0.020	0.016	24.239	0.004	0.004	0.000	0.000	0.000	0.000
175	A	187	ARG	1	0.816	0.908	21.293	0.295	0.295	0.000	0.000	0.000	0.000
176	A	188	LEU	0	0.035	0.016	17.071	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.084	0.042	15.455	0.017	0.017	0.000	0.000	0.000	0.000
178	A	190	GLY	0	0.029	0.000	16.532	0.030	0.030	0.000	0.000	0.000	0.000
179	A	191	PRO	0	-0.024	-0.011	18.288	0.000	0.000	0.000	0.000	0.000	0.000
180	A	192	ASN	0	-0.031	-0.005	17.823	0.045	0.045	0.000	0.000	0.000	0.000
181	A	193	TYR	0	0.046	0.008	21.207	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	194	CYS	0	-0.029	-0.016	21.746	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	195	ARG	1	0.887	0.919	23.812	0.186	0.186	0.000	0.000	0.000	0.000
184	A	196	THR	0	-0.018	-0.017	26.209	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	197	THR	0	0.036	0.002	27.738	0.009	0.009	0.000	0.000	0.000	0.000
186	A	198	ASP	-1	-0.933	-0.949	25.529	-0.235	-0.235	0.000	0.000	0.000	0.000
187	A	199	ARG	1	0.777	0.855	26.571	0.178	0.178	0.000	0.000	0.000	0.000
188	A	200	VAL	0	0.034	0.021	24.674	0.011	0.011	0.000	0.000	0.000	0.000
189	A	201	ARG	1	0.952	0.975	27.994	0.138	0.138	0.000	0.000	0.000	0.000
190	A	202	LEU	0	0.007	0.000	23.728	0.013	0.013	0.000	0.000	0.000	0.000
191	A	203	THR	0	-0.028	-0.008	27.952	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	204	VAL	0	0.037	0.012	27.755	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	205	PRO	0	-0.033	0.000	29.046	0.010	0.010	0.000	0.000	0.000	0.000
194	A	206	THR	0	0.046	0.002	32.127	0.000	0.000	0.000	0.000	0.000	0.000
195	A	207	PHE	0	-0.046	-0.015	32.996	0.006	0.006	0.000	0.000	0.000	0.000
196	A	208	LEU	0	0.032	0.014	30.915	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	209	PRO	0	-0.008	0.006	26.951	0.008	0.008	0.000	0.000	0.000	0.000
198	A	210	SER	0	0.023	-0.009	28.790	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	211	ALA	0	-0.041	-0.018	25.416	0.008	0.008	0.000	0.000	0.000	0.000
200	A	212	GLY	0	0.005	0.022	26.438	0.009	0.009	0.000	0.000	0.000	0.000

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