FMO DATABASE

FMODB ID: MV97Z

Calculation Name: 4TRK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TRK

Chain ID: A

ChEMBL ID:

UniProt ID: G5EBG0

Base Structure: X-ray

Registration Date: 2023-06-22

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3294533.312957
FMO2-HF: Nuclear repulsion	3197398.788428
FMO2-HF: Total energy	-97134.524529
FMO2-MP2: Total energy	-97416.13258

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:19:SER)

Summations of interaction energy for fragment #1(A:19:SER)

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.
-6.105	-0.363	4.116	-4.306	-5.553	-0.005

Interaction energy analysis for fragmet #1(A:19:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / 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	21	TRP	0	0.043	0.015	3.732	-1.507	0.096	-0.017	-0.830	-0.756	0.003
4	A	22	LYS	1	0.978	0.982	6.399	0.340	0.340	0.000	0.000	0.000	0.000
5	A	23	ALA	0	-0.047	0.006	2.656	-0.255	0.206	0.249	-0.232	-0.478	-0.001
6	A	24	THR	0	-0.032	-0.018	4.642	0.010	0.116	-0.001	-0.004	-0.100	0.000
7	A	25	PHE	0	-0.007	-0.009	6.816	0.307	0.307	0.000	0.000	0.000	0.000
8	A	26	PRO	0	0.003	0.016	9.563	0.008	0.008	0.000	0.000	0.000	0.000
9	A	27	VAL	0	-0.013	-0.022	11.067	-0.097	-0.097	0.000	0.000	0.000	0.000
10	A	28	ASP	-1	-0.843	-0.924	13.623	-0.179	-0.179	0.000	0.000	0.000	0.000
11	A	29	LEU	0	-0.020	-0.027	14.556	0.016	0.016	0.000	0.000	0.000	0.000
12	A	30	GLU	-1	-0.884	-0.937	18.046	-0.175	-0.175	0.000	0.000	0.000	0.000
13	A	31	ILE	0	0.001	0.008	20.010	0.020	0.020	0.000	0.000	0.000	0.000
14	A	32	GLU	-1	-0.877	-0.930	20.948	-0.164	-0.164	0.000	0.000	0.000	0.000
15	A	33	LYS	1	1.007	0.992	19.559	0.142	0.142	0.000	0.000	0.000	0.000
16	A	34	ASN	0	-0.037	-0.033	16.665	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	35	SER	0	0.008	-0.019	16.990	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	36	GLU	-1	-0.857	-0.935	19.097	-0.199	-0.199	0.000	0.000	0.000	0.000
19	A	37	MET	0	-0.102	-0.049	15.425	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	38	PHE	0	-0.028	-0.020	13.164	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	39	ALA	0	0.051	0.036	15.492	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	40	LEU	0	0.018	0.015	17.810	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	41	ARG	1	0.875	0.916	10.706	0.475	0.475	0.000	0.000	0.000	0.000
24	A	42	TYR	0	0.005	0.009	13.921	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	43	ILE	0	0.056	0.038	15.177	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	44	LYS	1	0.850	0.959	14.739	0.297	0.297	0.000	0.000	0.000	0.000
27	A	45	CYS	0	-0.070	-0.037	10.806	0.010	0.010	0.000	0.000	0.000	0.000
28	A	46	ALA	0	0.024	0.013	13.454	0.025	0.025	0.000	0.000	0.000	0.000
29	A	47	SER	0	0.045	-0.001	15.938	0.049	0.049	0.000	0.000	0.000	0.000
30	A	48	ALA	0	-0.037	-0.009	14.052	0.034	0.034	0.000	0.000	0.000	0.000
31	A	49	PHE	0	-0.041	-0.023	12.942	0.037	0.037	0.000	0.000	0.000	0.000
32	A	50	ILE	0	0.006	-0.003	15.553	0.037	0.037	0.000	0.000	0.000	0.000
33	A	51	LEU	0	-0.017	-0.017	19.269	0.025	0.025	0.000	0.000	0.000	0.000
34	A	52	ASP	-1	-0.916	-0.954	16.409	-0.072	-0.072	0.000	0.000	0.000	0.000
35	A	53	ARG	1	0.866	0.929	16.849	0.161	0.161	0.000	0.000	0.000	0.000
36	A	54	ARG	1	0.718	0.821	19.889	0.113	0.113	0.000	0.000	0.000	0.000
37	A	55	GLY	0	0.013	0.025	22.228	0.009	0.009	0.000	0.000	0.000	0.000
38	A	56	ILE	0	-0.026	-0.007	23.306	0.006	0.006	0.000	0.000	0.000	0.000
39	A	57	LEU	0	-0.066	-0.039	20.966	0.004	0.004	0.000	0.000	0.000	0.000
40	A	58	ASP	-1	-0.823	-0.923	22.973	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	59	GLU	-1	-0.815	-0.912	19.606	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	60	LYS	1	0.899	0.955	18.424	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	61	CYS	0	-0.123	-0.052	18.551	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	62	PHE	0	0.033	0.017	14.862	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	63	LYS	1	0.911	0.967	10.070	0.311	0.311	0.000	0.000	0.000	0.000
46	A	64	THR	0	0.043	0.026	8.606	-0.119	-0.119	0.000	0.000	0.000	0.000
47	A	65	ARG	1	0.851	0.933	4.795	1.628	1.699	-0.001	-0.004	-0.066	0.000
48	A	66	THR	0	0.032	0.008	2.354	-1.712	-0.903	2.865	-1.371	-2.304	0.010
49	A	67	ILE	0	-0.040	-0.010	2.635	-4.930	-2.941	1.020	-1.519	-1.491	-0.016
50	A	68	ASP	-1	-0.848	-0.933	3.523	-1.685	-1.227	0.001	-0.225	-0.234	0.000
51	A	69	LYS	1	0.932	0.953	3.773	0.265	0.510	0.000	-0.121	-0.124	-0.001
52	A	70	LEU	0	-0.019	0.000	6.133	0.668	0.668	0.000	0.000	0.000	0.000
53	A	71	LEU	0	-0.041	0.001	6.135	-0.287	-0.287	0.000	0.000	0.000	0.000
54	A	72	VAL	0	0.002	-0.025	7.054	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	73	THR	0	0.076	0.035	9.402	0.126	0.126	0.000	0.000	0.000	0.000
56	A	74	ALA	0	-0.056	-0.031	10.078	-0.113	-0.113	0.000	0.000	0.000	0.000
57	A	75	PHE	0	0.086	0.039	11.789	0.061	0.061	0.000	0.000	0.000	0.000
58	A	76	GLN	0	0.000	0.006	13.881	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	77	SER	0	-0.006	-0.018	15.471	0.018	0.018	0.000	0.000	0.000	0.000
60	A	78	SER	0	0.020	-0.001	17.173	0.016	0.016	0.000	0.000	0.000	0.000
61	A	79	VAL	0	-0.021	0.003	19.263	0.017	0.017	0.000	0.000	0.000	0.000
62	A	80	PRO	0	0.030	0.011	21.397	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	81	ALA	0	0.023	0.004	23.913	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	82	ALA	0	0.068	0.041	18.482	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	83	LYS	1	0.927	0.960	19.755	0.073	0.073	0.000	0.000	0.000	0.000
66	A	84	ARG	1	0.899	0.967	20.742	0.065	0.065	0.000	0.000	0.000	0.000
67	A	85	VAL	0	0.068	0.039	20.749	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	86	SER	0	-0.034	-0.013	16.993	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	87	SER	0	0.018	-0.014	19.302	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	88	THR	0	-0.045	-0.007	21.786	0.001	0.001	0.000	0.000	0.000	0.000
71	A	89	PHE	0	0.024	-0.009	19.519	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	90	ASP	-1	-0.952	-0.970	20.460	-0.171	-0.171	0.000	0.000	0.000	0.000
73	A	91	GLY	0	0.026	0.017	22.234	0.001	0.001	0.000	0.000	0.000	0.000
74	A	92	LEU	0	-0.023	-0.021	22.810	0.003	0.003	0.000	0.000	0.000	0.000
75	A	93	ARG	1	0.906	0.963	19.377	0.168	0.168	0.000	0.000	0.000	0.000
76	A	94	ASP	-1	-0.844	-0.911	22.853	-0.111	-0.111	0.000	0.000	0.000	0.000
77	A	95	ALA	0	0.047	0.031	26.419	0.003	0.003	0.000	0.000	0.000	0.000
78	A	96	ILE	0	-0.050	-0.028	21.502	0.000	0.000	0.000	0.000	0.000	0.000
79	A	97	GLN	0	-0.046	-0.026	23.593	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	98	GLN	0	-0.021	-0.010	26.009	0.010	0.010	0.000	0.000	0.000	0.000
81	A	99	GLY	0	-0.008	-0.004	28.198	0.008	0.008	0.000	0.000	0.000	0.000
82	A	100	TYR	0	0.005	0.010	29.440	0.007	0.007	0.000	0.000	0.000	0.000
83	A	101	LEU	0	-0.020	0.008	24.610	0.005	0.005	0.000	0.000	0.000	0.000
84	A	102	ARG	1	0.819	0.892	28.099	0.122	0.122	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.838	-0.916	27.570	-0.147	-0.147	0.000	0.000	0.000	0.000
86	A	104	PHE	0	0.006	0.008	21.817	0.006	0.006	0.000	0.000	0.000	0.000
87	A	105	ALA	0	0.005	0.002	25.357	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	106	ILE	0	-0.037	-0.015	21.362	0.006	0.006	0.000	0.000	0.000	0.000
89	A	107	VAL	0	0.011	0.005	25.999	0.000	0.000	0.000	0.000	0.000	0.000
90	A	108	PHE	0	0.002	-0.021	24.030	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	109	TYR	0	0.020	0.010	30.147	0.003	0.003	0.000	0.000	0.000	0.000
92	A	110	LYS	1	0.869	0.928	33.520	0.047	0.047	0.000	0.000	0.000	0.000
93	A	111	LYS	1	0.934	1.004	35.059	0.055	0.055	0.000	0.000	0.000	0.000
94	A	112	PRO	0	-0.063	-0.056	38.263	0.002	0.002	0.000	0.000	0.000	0.000
95	A	113	ASN	0	0.010	0.003	40.064	0.001	0.001	0.000	0.000	0.000	0.000
96	A	114	GLU	-1	-0.921	-0.968	36.764	-0.060	-0.060	0.000	0.000	0.000	0.000
97	A	115	GLU	-1	-0.892	-0.964	36.729	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	116	ASP	-1	-0.965	-0.960	38.431	-0.062	-0.062	0.000	0.000	0.000	0.000
99	A	117	ILE	0	-0.082	-0.039	32.361	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	118	ASN	0	0.032	0.010	32.951	0.001	0.001	0.000	0.000	0.000	0.000
101	A	119	GLU	-1	-0.739	-0.829	26.590	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	120	VAL	0	-0.008	0.008	28.145	0.000	0.000	0.000	0.000	0.000	0.000
103	A	121	PHE	0	-0.022	-0.015	22.931	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	122	ALA	0	0.027	0.018	25.188	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	123	PHE	0	-0.034	-0.032	19.148	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	124	ARG	1	0.964	0.982	24.228	0.144	0.144	0.000	0.000	0.000	0.000
107	A	125	PHE	0	-0.010	-0.011	21.969	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	126	ALA	0	0.005	0.010	26.388	0.016	0.016	0.000	0.000	0.000	0.000
109	A	127	TYR	0	-0.085	-0.074	26.171	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.013	-0.006	27.530	0.007	0.007	0.000	0.000	0.000	0.000
111	A	129	ASP	-1	-0.997	-1.004	29.033	-0.113	-0.113	0.000	0.000	0.000	0.000
112	A	130	GLU	-1	-0.708	-0.806	31.287	-0.125	-0.125	0.000	0.000	0.000	0.000
113	A	131	GLY	0	-0.040	-0.006	33.326	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	132	GLU	-1	-0.926	-0.975	36.009	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	133	ILE	0	-0.092	-0.050	31.675	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	134	PHE	0	0.012	0.006	36.032	0.002	0.002	0.000	0.000	0.000	0.000
117	A	135	VAL	0	0.015	0.009	36.511	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	136	SER	0	-0.047	-0.025	37.170	0.008	0.008	0.000	0.000	0.000	0.000
119	A	137	LEU	0	-0.006	-0.014	38.929	0.000	0.000	0.000	0.000	0.000	0.000
120	A	138	ASN	0	-0.021	-0.016	41.018	0.003	0.003	0.000	0.000	0.000	0.000
121	A	139	ASN	0	-0.082	-0.039	37.634	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	140	GLY	0	0.036	0.027	34.003	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	141	ILE	0	-0.016	-0.016	29.388	0.004	0.004	0.000	0.000	0.000	0.000
124	A	142	ASP	-1	-0.894	-0.948	32.555	-0.111	-0.111	0.000	0.000	0.000	0.000
125	A	143	THR	0	0.046	0.019	33.593	0.008	0.008	0.000	0.000	0.000	0.000
126	A	144	ASN	0	0.060	0.011	35.293	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	145	GLU	-1	-0.916	-0.945	33.531	-0.111	-0.111	0.000	0.000	0.000	0.000
128	A	146	SER	0	0.049	0.021	30.574	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	147	SER	0	-0.043	-0.011	31.152	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	148	GLN	0	0.073	0.024	32.942	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	149	GLU	-1	-0.911	-0.957	29.207	-0.159	-0.159	0.000	0.000	0.000	0.000
132	A	150	LEU	0	-0.066	-0.039	26.757	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	151	LEU	0	0.018	0.005	29.037	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	152	GLN	0	-0.049	-0.031	31.255	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	153	ALA	0	-0.033	0.012	25.520	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	154	LYS	1	0.905	0.934	26.256	0.162	0.162	0.000	0.000	0.000	0.000
137	A	155	PHE	0	-0.011	0.005	19.162	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	156	VAL	0	-0.010	0.005	22.054	0.018	0.018	0.000	0.000	0.000	0.000
139	A	157	ASP	-1	-0.782	-0.905	19.302	-0.306	-0.306	0.000	0.000	0.000	0.000
140	A	158	THR	0	0.024	0.002	14.221	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	159	ASP	-1	-0.938	-0.970	13.958	-0.675	-0.675	0.000	0.000	0.000	0.000
142	A	160	ASN	0	0.072	0.033	15.120	-0.075	-0.075	0.000	0.000	0.000	0.000
143	A	161	THR	0	-0.023	-0.021	15.302	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	162	LYS	1	0.882	0.948	10.085	0.863	0.863	0.000	0.000	0.000	0.000
145	A	163	GLN	0	-0.008	-0.004	12.231	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	164	MET	0	0.031	0.021	14.417	0.014	0.014	0.000	0.000	0.000	0.000
147	A	165	PHE	0	-0.001	-0.004	9.562	0.012	0.012	0.000	0.000	0.000	0.000
148	A	166	ALA	0	-0.007	-0.010	11.117	0.028	0.028	0.000	0.000	0.000	0.000
149	A	167	SER	0	-0.046	-0.024	12.705	0.089	0.089	0.000	0.000	0.000	0.000
150	A	168	THR	0	0.039	0.012	16.269	0.067	0.067	0.000	0.000	0.000	0.000
151	A	169	ILE	0	0.005	0.008	12.253	0.054	0.054	0.000	0.000	0.000	0.000
152	A	170	LYS	1	0.906	0.949	12.589	0.536	0.536	0.000	0.000	0.000	0.000
153	A	171	LYS	1	0.897	0.970	15.921	0.255	0.255	0.000	0.000	0.000	0.000
154	A	172	LEU	0	0.054	0.035	16.692	0.033	0.033	0.000	0.000	0.000	0.000
155	A	173	HIS	0	0.037	0.026	16.117	0.030	0.030	0.000	0.000	0.000	0.000
156	A	174	ARG	1	0.906	0.942	18.243	0.255	0.255	0.000	0.000	0.000	0.000
157	A	175	CYS	0	-0.009	0.014	21.011	0.023	0.023	0.000	0.000	0.000	0.000
158	A	176	ILE	0	0.088	0.023	19.627	0.017	0.017	0.000	0.000	0.000	0.000
159	A	177	LYS	1	0.869	0.938	19.549	0.101	0.101	0.000	0.000	0.000	0.000
160	A	178	LYS	1	0.907	0.965	23.361	0.102	0.102	0.000	0.000	0.000	0.000
161	A	179	MET	0	-0.017	0.005	25.987	0.005	0.005	0.000	0.000	0.000	0.000
162	A	180	GLU	-1	-0.941	-0.967	27.698	-0.049	-0.049	0.000	0.000	0.000	0.000
163	A	181	PRO	0	0.007	-0.007	28.188	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	182	LEU	0	0.007	0.019	27.085	0.000	0.000	0.000	0.000	0.000	0.000
165	A	183	PRO	0	-0.005	0.015	30.014	0.006	0.006	0.000	0.000	0.000	0.000
166	A	184	GLN	0	0.072	0.038	32.124	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	185	GLY	0	-0.005	-0.011	32.007	0.000	0.000	0.000	0.000	0.000	0.000
168	A	186	SER	0	-0.002	0.007	30.108	0.000	0.000	0.000	0.000	0.000	0.000
169	A	187	ASP	-1	-0.874	-0.924	30.712	-0.056	-0.056	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.010	-0.015	26.950	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	189	SER	0	-0.023	-0.010	29.042	0.006	0.006	0.000	0.000	0.000	0.000
172	A	190	PHE	0	-0.038	-0.006	22.076	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	191	ARG	1	0.949	0.977	27.684	0.096	0.096	0.000	0.000	0.000	0.000
174	A	192	VAL	0	-0.038	-0.010	27.360	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	193	SER	0	0.059	0.033	30.124	0.010	0.010	0.000	0.000	0.000	0.000
176	A	194	TYR	0	0.042	-0.003	30.601	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	195	THR	0	-0.059	-0.044	31.231	0.005	0.005	0.000	0.000	0.000	0.000
178	A	196	GLU	-1	-0.868	-0.949	34.023	-0.082	-0.082	0.000	0.000	0.000	0.000
179	A	197	LYS	1	0.858	0.946	32.768	0.107	0.107	0.000	0.000	0.000	0.000
180	A	198	ALA	0	-0.020	0.007	33.993	0.003	0.003	0.000	0.000	0.000	0.000
181	A	199	PRO	0	0.008	0.006	35.496	0.004	0.004	0.000	0.000	0.000	0.000
182	A	200	LYS	1	0.947	0.963	38.188	0.056	0.056	0.000	0.000	0.000	0.000
183	A	201	ASP	-1	-0.879	-0.942	39.593	-0.061	-0.061	0.000	0.000	0.000	0.000
184	A	202	TYR	0	-0.030	-0.017	30.007	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	203	THR	0	0.010	-0.006	33.463	0.000	0.000	0.000	0.000	0.000	0.000
186	A	204	PRO	0	-0.075	-0.010	28.381	0.001	0.001	0.000	0.000	0.000	0.000
187	A	205	GLU	-1	-0.849	-0.931	28.174	-0.077	-0.077	0.000	0.000	0.000	0.000
188	A	206	GLY	0	-0.040	-0.028	28.019	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	207	TYR	0	-0.086	-0.053	25.121	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	208	LEU	0	-0.012	-0.007	30.999	0.005	0.005	0.000	0.000	0.000	0.000
191	A	209	LEU	0	0.044	0.037	34.683	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	210	SER	0	-0.015	-0.011	36.742	0.006	0.006	0.000	0.000	0.000	0.000
193	A	211	PRO	0	0.034	0.016	38.458	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	212	MET	0	-0.025	-0.006	37.538	0.000	0.000	0.000	0.000	0.000	0.000
195	A	213	PHE	0	0.007	-0.004	30.958	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	214	TYR	0	-0.041	-0.049	30.589	0.003	0.003	0.000	0.000	0.000	0.000
197	A	215	THR	0	0.062	0.027	35.681	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	216	LEU	0	-0.022	-0.008	32.848	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	217	ASN	0	0.051	0.031	37.216	0.002	0.002	0.000	0.000	0.000	0.000
200	A	218	GLN	0	0.019	-0.004	38.715	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	219	ASP	-1	-0.956	-0.972	39.943	-0.064	-0.064	0.000	0.000	0.000	0.000
202	A	220	ILE	0	-0.053	-0.001	33.505	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	221	ARG	1	0.896	0.974	33.254	0.067	0.067	0.000	0.000	0.000	0.000
204	A	222	LYS	1	0.938	0.946	31.176	0.097	0.097	0.000	0.000	0.000	0.000
205	A	223	ALA	0	-0.012	-0.013	26.870	0.001	0.001	0.000	0.000	0.000	0.000
206	A	224	SER	0	0.027	0.044	26.965	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	225	ILE	0	-0.060	-0.060	20.426	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	226	GLY	0	0.008	-0.001	21.495	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	227	ILE	0	0.007	0.017	22.307	0.000	0.000	0.000	0.000	0.000	0.000
210	A	228	VAL	0	-0.036	-0.006	16.687	-0.028	-0.028	0.000	0.000	0.000	0.000
211	A	229	CYS	0	0.000	0.003	19.575	0.034	0.034	0.000	0.000	0.000	0.000
212	A	230	GLY	0	-0.008	0.010	19.245	-0.045	-0.045	0.000	0.000	0.000	0.000
213	A	231	GLY	0	-0.021	-0.020	20.006	0.018	0.018	0.000	0.000	0.000	0.000
214	A	232	HIS	0	0.018	0.010	22.657	0.019	0.019	0.000	0.000	0.000	0.000
215	A	233	HIS	0	0.053	0.052	21.667	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	234	LYS	1	0.875	0.964	22.322	0.150	0.150	0.000	0.000	0.000	0.000
217	A	235	ILE	0	0.003	-0.008	19.441	0.011	0.011	0.000	0.000	0.000	0.000
218	A	236	GLN	0	0.002	-0.016	21.872	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	237	MET	0	-0.045	-0.006	18.349	0.012	0.012	0.000	0.000	0.000	0.000
220	A	238	LEU	0	-0.003	-0.002	23.380	0.004	0.004	0.000	0.000	0.000	0.000
221	A	239	ALA	0	0.002	-0.004	25.215	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	240	ALA	0	0.026	0.018	27.215	0.005	0.005	0.000	0.000	0.000	0.000
223	A	241	SER	0	-0.045	-0.065	29.123	0.001	0.001	0.000	0.000	0.000	0.000
224	A	242	GLN	0	0.058	0.022	31.255	0.004	0.004	0.000	0.000	0.000	0.000
225	A	243	TYR	0	0.022	0.018	30.113	0.004	0.004	0.000	0.000	0.000	0.000
226	A	244	LEU	0	-0.036	-0.008	27.612	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	245	LYS	1	0.876	0.934	30.245	0.069	0.069	0.000	0.000	0.000	0.000
228	A	246	GLN	0	-0.027	-0.030	32.118	0.001	0.001	0.000	0.000	0.000	0.000
229	A	247	ASP	-1	-0.756	-0.855	32.013	-0.098	-0.098	0.000	0.000	0.000	0.000
230	A	248	PHE	0	-0.103	-0.067	23.507	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	258	PRO	0	0.028	0.007	14.131	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	259	ASN	0	-0.013	-0.007	11.320	0.061	0.061	0.000	0.000	0.000	0.000
233	A	260	MET	0	0.001	0.009	9.873	-0.167	-0.167	0.000	0.000	0.000	0.000
234	A	261	SER	0	0.006	0.006	4.967	0.044	0.044	0.000	0.000	0.000	0.000
235	A	278	PRO	0	0.023	0.016	38.296	0.002	0.002	0.000	0.000	0.000	0.000
236	A	279	TYR	0	-0.040	-0.020	34.755	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	280	GLY	0	0.040	0.022	32.355	0.005	0.005	0.000	0.000	0.000	0.000
238	A	281	LEU	0	-0.056	-0.031	31.920	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	282	SER	0	0.051	0.030	27.954	0.003	0.003	0.000	0.000	0.000	0.000
240	A	283	GLN	0	0.034	0.000	29.566	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	284	GLY	0	0.006	0.007	26.988	0.006	0.006	0.000	0.000	0.000	0.000
242	A	285	ILE	0	-0.021	0.001	24.569	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:SER)