FMO DATABASE

FMODB ID: LNJM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2177021.129925
FMO2-HF: Nuclear repulsion	2096893.848185
FMO2-HF: Total energy	-80127.28174
FMO2-MP2: Total energy	-80356.491984

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.
-0.024	2.046	0.351	-0.758	-1.663	-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 : 0.000 / q_NPA : -0.017

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	0.017	0.002	2.551	-0.975	1.067	0.352	-0.753	-1.641	-0.001
4	A	5	ALA	0	0.010	0.019	4.789	0.239	0.267	-0.001	-0.005	-0.022	0.000
5	A	6	MET	0	0.047	-0.003	8.567	0.023	0.023	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.031	-0.016	11.101	0.028	0.028	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.005	0.013	11.449	0.069	0.069	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.024	0.006	8.811	0.001	0.001	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.053	0.019	12.827	0.070	0.070	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.046	-0.015	15.007	-0.090	-0.090	0.000	0.000	0.000	0.000
11	A	12	MET	0	0.034	0.030	16.804	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.056	0.028	11.488	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.954	0.987	12.057	0.432	0.432	0.000	0.000	0.000	0.000
14	A	15	TYR	0	0.022	0.019	13.361	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	16	TRP	0	0.021	0.009	12.917	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.003	0.006	7.347	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.006	0.028	10.814	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.070	-0.048	13.508	0.020	0.020	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.010	-0.005	12.639	0.086	0.086	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.069	-0.045	10.059	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.018	0.013	12.006	0.074	0.074	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.004	0.001	15.513	0.029	0.029	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.014	0.002	17.819	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.798	0.889	17.630	0.574	0.574	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.054	0.047	22.326	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.005	-0.030	26.004	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.028	0.021	28.120	0.017	0.017	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.007	-0.007	31.090	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.017	-0.006	33.090	0.012	0.012	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.040	0.021	35.601	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.011	-0.016	38.957	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.023	0.008	40.926	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.085	0.061	43.573	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.008	-0.024	44.871	0.004	0.004	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.939	-0.966	48.040	-0.101	-0.101	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.047	-0.012	48.411	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.002	0.011	43.812	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	CYS	0	0.000	0.003	42.853	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.019	-0.004	38.638	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.037	-0.005	37.292	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.026	-0.010	32.483	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.002	0.013	29.313	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.006	-0.010	27.440	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.010	0.003	23.173	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.069	-0.028	22.993	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.011	-0.010	24.146	0.021	0.021	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.015	0.005	24.316	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	TYR	0	0.019	0.013	27.639	0.004	0.004	0.000	0.000	0.000	0.000
49	A	50	MET	0	-0.096	-0.066	26.588	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.014	0.007	30.911	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.950	-0.980	33.798	-0.110	-0.110	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.968	-0.948	37.050	-0.077	-0.077	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.020	-0.004	38.819	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.027	0.012	37.501	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.013	0.015	35.035	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.018	0.000	31.710	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.011	0.003	27.591	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.030	0.003	28.505	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.071	-0.025	25.214	0.009	0.009	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.004	-0.005	27.304	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.849	-0.908	26.334	-0.311	-0.311	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.868	0.927	29.130	0.205	0.205	0.000	0.000	0.000	0.000
63	A	75	LYS	1	0.870	0.921	32.086	0.209	0.209	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.828	-0.911	34.476	-0.155	-0.155	0.000	0.000	0.000	0.000
65	A	77	THR	0	-0.010	0.005	34.364	0.001	0.001	0.000	0.000	0.000	0.000
66	A	78	LEU	0	0.020	0.008	33.336	0.006	0.006	0.000	0.000	0.000	0.000
67	A	79	LYS	1	0.956	0.983	36.265	0.128	0.128	0.000	0.000	0.000	0.000
68	A	80	ASN	0	0.041	0.008	39.707	0.010	0.010	0.000	0.000	0.000	0.000
69	A	81	ILE	0	-0.025	-0.007	35.972	0.005	0.005	0.000	0.000	0.000	0.000
70	A	82	ILE	0	-0.072	-0.038	37.790	0.005	0.005	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.939	-0.972	41.138	-0.109	-0.109	0.000	0.000	0.000	0.000
72	A	84	ARG	1	0.902	0.943	43.710	0.108	0.108	0.000	0.000	0.000	0.000
73	A	85	GLU	-1	-0.938	-0.957	42.373	-0.097	-0.097	0.000	0.000	0.000	0.000
74	A	86	GLN	0	0.023	0.001	42.724	0.000	0.000	0.000	0.000	0.000	0.000
75	A	87	PHE	0	-0.040	-0.034	35.687	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	88	VAL	0	0.023	0.026	39.149	0.003	0.003	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.032	-0.008	33.454	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	90	ASN	0	-0.007	-0.008	35.931	0.015	0.015	0.000	0.000	0.000	0.000
79	A	91	MET	0	-0.014	-0.001	33.190	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	92	VAL	0	0.035	0.001	30.705	0.006	0.006	0.000	0.000	0.000	0.000
81	A	93	ASP	-1	-0.843	-0.939	31.576	-0.164	-0.164	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.945	-0.983	33.375	-0.158	-0.158	0.000	0.000	0.000	0.000
83	A	95	ARG	1	0.921	0.986	34.259	0.125	0.125	0.000	0.000	0.000	0.000
84	A	96	ILE	0	0.007	-0.002	34.673	0.004	0.004	0.000	0.000	0.000	0.000
85	A	97	ALA	0	0.003	0.014	30.940	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	98	GLU	-1	-0.896	-0.951	32.052	-0.223	-0.223	0.000	0.000	0.000	0.000
87	A	99	ARG	1	0.873	0.910	33.634	0.136	0.136	0.000	0.000	0.000	0.000
88	A	100	MET	0	-0.027	0.004	28.466	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	101	VAL	0	-0.006	-0.018	28.510	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	102	LEU	0	0.003	0.010	30.881	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	103	CYS	0	0.007	0.013	33.758	0.005	0.005	0.000	0.000	0.000	0.000
92	A	104	GLY	0	-0.073	-0.032	30.053	0.001	0.001	0.000	0.000	0.000	0.000
93	A	105	SER	0	-0.066	-0.031	30.195	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	106	ASP	-1	-0.940	-0.986	31.324	-0.209	-0.209	0.000	0.000	0.000	0.000
95	A	107	PHE	0	0.049	0.017	33.118	0.007	0.007	0.000	0.000	0.000	0.000
96	A	108	PRO	0	-0.028	0.027	34.572	0.008	0.008	0.000	0.000	0.000	0.000
97	A	109	SER	0	-0.083	-0.058	36.642	0.005	0.005	0.000	0.000	0.000	0.000
98	A	110	HIS	0	-0.047	-0.023	40.056	0.010	0.010	0.000	0.000	0.000	0.000
99	A	111	ILE	0	0.009	0.013	39.878	0.007	0.007	0.000	0.000	0.000	0.000
100	A	112	SER	0	-0.015	-0.012	40.896	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	113	GLU	-1	-0.794	-0.909	36.332	-0.168	-0.168	0.000	0.000	0.000	0.000
102	A	114	ALA	0	-0.007	-0.011	39.579	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.885	-0.937	41.498	-0.110	-0.110	0.000	0.000	0.000	0.000
104	A	116	ALA	0	-0.061	-0.021	40.256	0.001	0.001	0.000	0.000	0.000	0.000
105	A	117	VAL	0	-0.072	-0.040	37.001	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	118	GLY	0	0.010	0.016	40.101	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	119	PHE	0	-0.089	-0.065	36.444	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.839	-0.901	42.367	-0.104	-0.104	0.000	0.000	0.000	0.000
109	A	121	LEU	0	-0.030	-0.027	42.928	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	122	THR	0	-0.040	-0.026	45.743	0.007	0.007	0.000	0.000	0.000	0.000
111	A	123	PRO	0	-0.013	-0.013	46.677	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	124	SER	0	-0.032	-0.026	45.140	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	125	THR	0	-0.052	-0.026	47.599	0.005	0.005	0.000	0.000	0.000	0.000
114	A	126	THR	0	-0.085	-0.078	46.558	0.002	0.002	0.000	0.000	0.000	0.000
115	A	127	ILE	0	-0.110	-0.045	43.538	0.000	0.000	0.000	0.000	0.000	0.000
116	A	128	ASP	-1	-0.871	-0.941	47.922	-0.087	-0.087	0.000	0.000	0.000	0.000
117	A	129	VAL	0	-0.104	-0.033	42.094	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	130	PRO	0	0.043	0.048	44.789	0.001	0.001	0.000	0.000	0.000	0.000
119	A	131	ARG	1	0.938	0.978	41.871	0.102	0.102	0.000	0.000	0.000	0.000
120	A	132	ILE	0	0.011	-0.001	37.866	0.004	0.004	0.000	0.000	0.000	0.000
121	A	133	THR	0	-0.002	-0.012	41.795	0.000	0.000	0.000	0.000	0.000	0.000
122	A	134	ASP	-1	-0.826	-0.901	40.722	-0.120	-0.120	0.000	0.000	0.000	0.000
123	A	135	ALA	0	-0.059	-0.023	38.396	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	136	PRO	0	-0.049	-0.017	35.618	0.009	0.009	0.000	0.000	0.000	0.000
125	A	137	ILE	0	0.034	-0.003	36.034	0.007	0.007	0.000	0.000	0.000	0.000
126	A	138	ALA	0	-0.010	0.000	37.673	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	139	TRP	0	0.000	-0.002	32.737	0.003	0.003	0.000	0.000	0.000	0.000
128	A	140	GLU	-1	-0.708	-0.832	39.254	-0.104	-0.104	0.000	0.000	0.000	0.000
129	A	141	CYS	0	-0.054	-0.022	38.420	0.000	0.000	0.000	0.000	0.000	0.000
130	A	142	LYS	1	1.025	1.017	40.918	0.094	0.094	0.000	0.000	0.000	0.000
131	A	143	LEU	0	-0.042	-0.017	37.466	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	144	TYR	0	-0.004	0.019	37.504	0.005	0.005	0.000	0.000	0.000	0.000
133	A	145	LYS	1	0.960	0.955	35.849	0.128	0.128	0.000	0.000	0.000	0.000
134	A	146	ILE	0	0.016	0.017	33.965	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	147	ILE	0	-0.029	-0.010	30.840	0.009	0.009	0.000	0.000	0.000	0.000
136	A	148	ASP	-1	-0.879	-0.928	31.325	-0.179	-0.179	0.000	0.000	0.000	0.000
137	A	149	PHE	0	-0.062	-0.027	22.076	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	150	SER	0	0.018	-0.013	26.490	0.002	0.002	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.974	0.972	28.808	0.166	0.166	0.000	0.000	0.000	0.000
140	A	152	GLN	0	-0.024	-0.010	26.392	0.010	0.010	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.910	0.947	23.207	0.330	0.330	0.000	0.000	0.000	0.000
142	A	154	SER	0	0.009	0.011	28.483	0.008	0.008	0.000	0.000	0.000	0.000
143	A	155	MET	0	-0.035	-0.007	27.177	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	156	VAL	0	0.037	0.021	29.992	0.015	0.015	0.000	0.000	0.000	0.000
145	A	157	PHE	0	0.003	-0.005	29.989	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	158	GLY	0	0.031	0.017	34.244	0.009	0.009	0.000	0.000	0.000	0.000
147	A	159	GLU	-1	-0.906	-0.965	36.503	-0.106	-0.106	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.053	-0.035	35.833	0.000	0.000	0.000	0.000	0.000	0.000
149	A	161	VAL	0	-0.017	-0.012	39.947	0.005	0.005	0.000	0.000	0.000	0.000
150	A	162	ALA	0	0.001	0.004	42.987	0.006	0.006	0.000	0.000	0.000	0.000
151	A	163	MET	0	-0.042	-0.021	37.914	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	164	TYR	0	0.019	0.022	41.859	0.008	0.008	0.000	0.000	0.000	0.000
153	A	165	PHE	0	0.021	-0.017	39.096	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	166	ARG	1	0.882	0.937	40.933	0.114	0.114	0.000	0.000	0.000	0.000
155	A	167	GLU	-1	-0.864	-0.936	43.578	-0.076	-0.076	0.000	0.000	0.000	0.000
156	A	168	GLU	-1	-0.852	-0.907	42.409	-0.099	-0.099	0.000	0.000	0.000	0.000
157	A	169	LEU	0	-0.088	-0.052	38.190	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	170	ILE	0	-0.017	-0.003	40.589	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.940	-0.977	43.105	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	172	GLU	-1	-0.905	-0.971	45.008	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	173	GLU	-1	-0.910	-0.945	47.421	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.863	0.946	41.702	0.069	0.069	0.000	0.000	0.000	0.000
163	A	175	LEU	0	0.020	0.013	43.969	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	ARG	1	0.844	0.920	39.361	0.075	0.075	0.000	0.000	0.000	0.000
165	A	177	VAL	0	0.073	0.047	36.529	0.001	0.001	0.000	0.000	0.000	0.000
166	A	178	ARG	1	0.920	0.962	38.642	0.082	0.082	0.000	0.000	0.000	0.000
167	A	179	VAL	0	-0.008	-0.014	32.889	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	180	ASP	-1	-0.933	-0.947	34.492	-0.109	-0.109	0.000	0.000	0.000	0.000
169	A	181	LEU	0	-0.027	-0.012	35.762	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	182	PHE	0	0.034	0.032	32.854	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	183	GLN	0	-0.005	-0.005	32.039	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	184	PRO	0	0.001	0.019	29.367	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	185	TYR	0	0.005	-0.001	27.368	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	186	GLY	0	0.007	0.013	24.025	0.002	0.002	0.000	0.000	0.000	0.000
175	A	187	ARG	1	0.839	0.918	20.997	0.437	0.437	0.000	0.000	0.000	0.000
176	A	188	LEU	0	0.033	0.011	17.313	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.040	0.022	15.632	0.011	0.011	0.000	0.000	0.000	0.000
178	A	190	GLY	0	0.031	0.013	16.697	0.027	0.027	0.000	0.000	0.000	0.000
179	A	191	PRO	0	-0.032	-0.001	18.667	0.017	0.017	0.000	0.000	0.000	0.000
180	A	192	ASN	0	-0.009	-0.011	18.626	0.069	0.069	0.000	0.000	0.000	0.000
181	A	193	TYR	0	0.050	0.010	21.696	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	194	CYS	0	-0.020	-0.004	21.649	0.001	0.001	0.000	0.000	0.000	0.000
183	A	195	ARG	1	1.003	1.003	23.653	0.221	0.221	0.000	0.000	0.000	0.000
184	A	196	THR	0	-0.004	-0.011	26.306	0.001	0.001	0.000	0.000	0.000	0.000
185	A	197	THR	0	0.032	0.003	28.048	0.010	0.010	0.000	0.000	0.000	0.000
186	A	198	ASP	-1	-0.965	-0.959	25.279	-0.162	-0.162	0.000	0.000	0.000	0.000
187	A	199	ARG	1	0.795	0.856	26.175	0.143	0.143	0.000	0.000	0.000	0.000
188	A	200	VAL	0	0.042	0.018	24.742	0.014	0.014	0.000	0.000	0.000	0.000
189	A	201	ARG	1	0.946	0.980	27.831	0.065	0.065	0.000	0.000	0.000	0.000
190	A	202	LEU	0	0.016	-0.003	23.720	0.010	0.010	0.000	0.000	0.000	0.000
191	A	203	THR	0	-0.027	-0.013	27.955	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	204	VAL	0	0.025	0.010	27.766	0.005	0.005	0.000	0.000	0.000	0.000
193	A	205	PRO	0	-0.040	-0.004	28.815	0.001	0.001	0.000	0.000	0.000	0.000
194	A	206	THR	0	0.042	0.005	31.958	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	207	PHE	0	-0.042	-0.016	33.874	0.004	0.004	0.000	0.000	0.000	0.000
196	A	208	LEU	0	0.028	0.010	30.725	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	209	PRO	0	0.008	0.013	26.911	0.007	0.007	0.000	0.000	0.000	0.000
198	A	210	SER	0	0.024	-0.006	28.725	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	211	ALA	0	-0.034	-0.008	25.203	0.004	0.004	0.000	0.000	0.000	0.000
200	A	212	GLY	0	0.005	0.014	26.232	0.010	0.010	0.000	0.000	0.000	0.000

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