FMO DATABASE

FMODB ID: LZY89

Calculation Name: 4EC9-A-Xray372

Preferred Name: Cyclin T1

Target Type: SINGLE PROTEIN

Ligand Name: phosphothreonine

ligand 3-letter code: TPO

PDB ID: 4EC9

Chain ID: A

ChEMBL ID: CHEMBL2108

UniProt ID: O60563

Base Structure: X-ray

Registration Date: 2023-09-19

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4795300.782339
FMO2-HF: Nuclear repulsion	4668021.336891
FMO2-HF: Total energy	-127279.445448
FMO2-MP2: Total energy	-127649.614452

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:7:SER)

Summations of interaction energy for fragment #1(A:7: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.
-5.88	-2.569	-0.022	-1.787	-1.502	0.004

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.011

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	9	GLU	-1	-0.874	-0.930	3.465	-4.582	-1.313	-0.021	-1.785	-1.463	0.004
4	A	10	CYS	0	-0.074	-0.047	5.372	0.988	1.030	-0.001	-0.002	-0.039	0.000
5	A	11	PRO	0	0.036	0.019	7.514	0.394	0.394	0.000	0.000	0.000	0.000
6	A	12	PHE	0	0.009	0.010	10.324	0.128	0.128	0.000	0.000	0.000	0.000
7	A	13	CYS	0	-0.036	-0.007	11.046	0.122	0.122	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.736	-0.835	10.291	0.371	0.371	0.000	0.000	0.000	0.000
9	A	15	GLU	-1	-0.835	-0.907	7.010	2.750	2.750	0.000	0.000	0.000	0.000
10	A	16	VAL	0	0.033	0.006	11.557	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	17	SER	0	-0.013	-0.007	12.871	0.001	0.001	0.000	0.000	0.000	0.000
12	A	18	LYS	1	0.760	0.866	14.750	-0.307	-0.307	0.000	0.000	0.000	0.000
13	A	19	TYR	0	-0.079	-0.072	16.239	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.841	-0.894	18.939	0.506	0.506	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.894	0.928	19.623	-0.545	-0.545	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.029	-0.015	23.403	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.035	0.008	27.159	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.829	0.908	26.779	-0.281	-0.281	0.000	0.000	0.000	0.000
19	A	25	ILE	0	0.031	0.022	29.703	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	26	GLY	0	0.045	0.029	30.660	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	27	GLN	0	0.019	0.015	31.797	0.006	0.006	0.000	0.000	0.000	0.000
22	A	28	GLY	0	-0.059	-0.049	29.020	0.015	0.015	0.000	0.000	0.000	0.000
23	A	29	THR	0	-0.026	-0.003	29.693	0.013	0.013	0.000	0.000	0.000	0.000
24	A	30	PHE	0	0.029	0.008	29.846	0.003	0.003	0.000	0.000	0.000	0.000
25	A	31	GLY	0	0.026	0.017	28.500	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.824	-0.896	24.083	0.334	0.334	0.000	0.000	0.000	0.000
27	A	33	VAL	0	0.034	0.018	25.831	0.012	0.012	0.000	0.000	0.000	0.000
28	A	34	PHE	0	-0.014	-0.013	23.856	0.007	0.007	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.920	0.997	26.042	-0.171	-0.171	0.000	0.000	0.000	0.000
30	A	36	ALA	0	-0.005	-0.006	22.649	0.025	0.025	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.935	0.986	23.715	-0.272	-0.272	0.000	0.000	0.000	0.000
32	A	38	HIS	0	0.082	0.042	19.464	0.058	0.058	0.000	0.000	0.000	0.000
33	A	39	ARG	1	0.812	0.865	16.572	-0.617	-0.617	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.932	0.970	17.670	-0.275	-0.275	0.000	0.000	0.000	0.000
35	A	41	THR	0	0.072	0.041	22.320	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.012	0.005	24.759	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	43	GLN	0	0.026	0.016	24.263	0.004	0.004	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.860	0.919	25.412	-0.142	-0.142	0.000	0.000	0.000	0.000
39	A	45	VAL	0	0.045	0.017	22.362	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	46	ALA	0	-0.005	-0.004	25.852	0.013	0.013	0.000	0.000	0.000	0.000
41	A	47	LEU	0	-0.042	-0.015	20.123	0.004	0.004	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.851	0.914	23.277	-0.131	-0.131	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.867	0.935	19.757	-0.405	-0.405	0.000	0.000	0.000	0.000
44	A	50	VAL	0	-0.021	-0.017	19.800	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	51	LEU	0	-0.053	-0.020	20.848	0.036	0.036	0.000	0.000	0.000	0.000
46	A	52	MET	0	0.014	0.006	18.723	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	53	GLU	-1	-0.834	-0.895	22.345	0.172	0.172	0.000	0.000	0.000	0.000
48	A	54	ASN	0	-0.092	-0.058	24.827	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.902	-0.951	22.759	0.125	0.125	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.859	0.913	22.675	-0.111	-0.111	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.919	-0.956	23.891	0.008	0.008	0.000	0.000	0.000	0.000
52	A	58	GLY	0	-0.007	0.010	19.480	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	59	PHE	0	-0.016	-0.030	17.755	0.029	0.029	0.000	0.000	0.000	0.000
54	A	60	PRO	0	0.115	0.060	20.174	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	61	ILE	0	0.058	0.021	23.732	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.009	-0.006	26.000	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.070	0.039	23.031	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.000	0.010	20.930	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.858	0.927	24.304	-0.052	-0.052	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.827	-0.914	26.830	0.099	0.099	0.000	0.000	0.000	0.000
61	A	67	ILE	0	0.033	0.009	21.036	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.963	0.988	25.221	0.024	0.024	0.000	0.000	0.000	0.000
63	A	69	ILE	0	-0.027	-0.025	26.979	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	70	LEU	0	-0.020	-0.012	26.367	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	71	GLN	0	-0.053	-0.030	21.412	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.034	-0.002	26.778	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.057	-0.025	30.219	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	74	LYS	1	0.876	0.948	26.149	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	75	HIS	0	0.084	0.035	32.180	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	76	GLU	-1	-0.904	-0.945	34.780	0.034	0.034	0.000	0.000	0.000	0.000
71	A	77	ASN	0	-0.004	-0.005	36.747	0.003	0.003	0.000	0.000	0.000	0.000
72	A	78	VAL	0	-0.042	-0.015	32.943	0.002	0.002	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.027	0.005	30.091	0.001	0.001	0.000	0.000	0.000	0.000
74	A	80	ASN	0	0.020	-0.007	27.102	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.046	-0.018	22.763	0.014	0.014	0.000	0.000	0.000	0.000
76	A	82	ILE	0	-0.017	-0.020	21.576	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.761	-0.857	17.033	0.198	0.198	0.000	0.000	0.000	0.000
78	A	84	ILE	0	-0.008	-0.009	16.574	0.026	0.026	0.000	0.000	0.000	0.000
79	A	85	CYS	0	-0.020	0.012	14.570	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.922	0.943	6.444	-1.590	-1.590	0.000	0.000	0.000	0.000
81	A	87	THR	0	-0.043	-0.034	11.927	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.893	0.947	7.010	-2.559	-2.559	0.000	0.000	0.000	0.000
83	A	97	GLY	0	0.083	0.047	11.759	0.089	0.089	0.000	0.000	0.000	0.000
84	A	98	SER	0	-0.110	-0.076	12.388	-0.135	-0.135	0.000	0.000	0.000	0.000
85	A	99	ILE	0	0.033	0.011	13.836	0.066	0.066	0.000	0.000	0.000	0.000
86	A	100	TYR	0	0.003	-0.002	16.433	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	101	LEU	0	0.034	0.019	18.835	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	102	VAL	0	0.001	0.003	19.144	0.021	0.021	0.000	0.000	0.000	0.000
89	A	103	PHE	0	0.022	0.005	22.206	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	104	ASP	-1	-0.800	-0.896	25.851	0.107	0.107	0.000	0.000	0.000	0.000
91	A	105	PHE	0	-0.031	-0.010	28.054	0.004	0.004	0.000	0.000	0.000	0.000
92	A	106	CYS	0	-0.050	-0.027	29.836	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	107	GLU	-1	-0.909	-0.975	33.576	0.126	0.126	0.000	0.000	0.000	0.000
94	A	108	HIS	0	0.019	0.018	35.774	0.007	0.007	0.000	0.000	0.000	0.000
95	A	109	ASP	-1	-0.809	-0.925	37.384	0.099	0.099	0.000	0.000	0.000	0.000
96	A	110	LEU	0	0.010	-0.003	39.204	0.000	0.000	0.000	0.000	0.000	0.000
97	A	111	ALA	0	0.039	0.029	41.553	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	112	GLY	0	0.027	0.031	41.621	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	113	LEU	0	-0.053	-0.025	42.586	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	114	LEU	0	-0.028	-0.018	45.083	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	115	SER	0	-0.016	-0.014	45.160	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	116	ASN	0	-0.006	0.006	45.220	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	117	VAL	0	0.080	0.018	47.990	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	118	LEU	0	-0.106	-0.037	48.810	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	119	VAL	0	0.010	0.019	46.656	0.000	0.000	0.000	0.000	0.000	0.000
106	A	120	LYS	1	0.936	0.955	50.054	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	121	PHE	0	0.066	0.041	46.748	0.000	0.000	0.000	0.000	0.000	0.000
108	A	122	THR	0	-0.033	-0.039	52.455	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	123	LEU	0	0.004	-0.011	53.929	0.001	0.001	0.000	0.000	0.000	0.000
110	A	124	SER	0	0.089	0.049	54.363	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	125	GLU	-1	-0.801	-0.867	49.742	0.044	0.044	0.000	0.000	0.000	0.000
112	A	126	ILE	0	0.015	-0.004	49.669	0.001	0.001	0.000	0.000	0.000	0.000
113	A	127	LYS	1	0.856	0.949	50.511	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	128	ARG	1	0.902	0.955	44.634	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	129	VAL	0	-0.029	-0.026	45.366	0.000	0.000	0.000	0.000	0.000	0.000
116	A	130	MET	0	-0.001	-0.005	45.997	0.001	0.001	0.000	0.000	0.000	0.000
117	A	131	GLN	0	0.048	0.043	47.634	0.000	0.000	0.000	0.000	0.000	0.000
118	A	132	MET	0	-0.027	0.001	42.539	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	133	LEU	0	-0.007	-0.006	42.868	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	134	LEU	0	0.012	-0.001	43.477	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	135	ASN	0	0.027	0.013	42.462	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	136	GLY	0	0.004	0.002	40.133	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	137	LEU	0	-0.044	-0.036	40.340	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	138	TYR	0	0.041	0.033	42.339	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	139	TYR	0	-0.026	-0.019	34.756	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	140	ILE	0	-0.019	-0.021	36.760	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	141	HIS	0	-0.031	-0.026	38.782	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	142	ARG	1	0.914	0.977	38.451	0.014	0.014	0.000	0.000	0.000	0.000
129	A	143	ASN	0	-0.085	-0.034	36.440	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	144	LYS	1	0.906	0.957	37.423	0.018	0.018	0.000	0.000	0.000	0.000
131	A	145	ILE	0	0.000	-0.007	34.343	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	146	LEU	0	0.003	0.010	38.015	0.001	0.001	0.000	0.000	0.000	0.000
133	A	147	HIS	0	0.126	0.029	35.901	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	148	ARG	1	1.252	1.444	36.172	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	149	ASP	-1	-0.759	-0.874	37.471	0.076	0.076	0.000	0.000	0.000	0.000
136	A	150	MET	0	0.033	0.024	39.530	0.006	0.006	0.000	0.000	0.000	0.000
137	A	151	LYS	1	0.848	0.907	37.634	-0.082	-0.082	0.000	0.000	0.000	0.000
138	A	152	ALA	0	0.068	0.034	41.460	0.002	0.002	0.000	0.000	0.000	0.000
139	A	153	ALA	0	0.002	-0.001	38.938	0.001	0.001	0.000	0.000	0.000	0.000
140	A	154	ASN	0	-0.059	-0.021	36.920	0.013	0.013	0.000	0.000	0.000	0.000
141	A	155	VAL	0	-0.040	-0.010	37.455	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	156	LEU	0	0.021	0.009	33.245	0.005	0.005	0.000	0.000	0.000	0.000
143	A	157	ILE	0	0.011	-0.006	37.559	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	158	THR	0	-0.043	-0.004	34.623	0.007	0.007	0.000	0.000	0.000	0.000
145	A	159	ARG	1	0.974	0.979	36.430	-0.097	-0.097	0.000	0.000	0.000	0.000
146	A	160	ASP	-1	-0.911	-0.954	38.272	0.065	0.065	0.000	0.000	0.000	0.000
147	A	161	GLY	0	-0.028	-0.018	40.091	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	162	VAL	0	0.005	0.000	38.080	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	163	LEU	0	-0.029	-0.016	38.718	0.007	0.007	0.000	0.000	0.000	0.000
150	A	164	LYS	1	0.857	0.912	33.397	-0.059	-0.059	0.000	0.000	0.000	0.000
151	A	165	LEU	0	0.042	0.026	36.906	0.006	0.006	0.000	0.000	0.000	0.000
152	A	166	ALA	0	0.040	0.001	32.813	0.001	0.001	0.000	0.000	0.000	0.000
153	A	167	ASP	-1	-0.866	-0.924	31.112	0.107	0.107	0.000	0.000	0.000	0.000
154	A	168	PHE	0	0.033	0.013	31.108	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	169	GLY	0	0.035	0.037	30.128	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	170	LEU	0	-0.006	-0.017	31.003	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	171	ALA	0	0.130	0.078	33.603	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	172	ARG	1	1.167	1.314	34.165	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	173	ALA	0	0.011	0.015	35.024	0.000	0.000	0.000	0.000	0.000	0.000
160	A	174	PHE	0	-0.040	-0.021	36.795	0.001	0.001	0.000	0.000	0.000	0.000
161	A	175	SER	0	0.003	-0.011	40.447	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	176	LEU	0	0.013	0.003	42.718	0.004	0.004	0.000	0.000	0.000	0.000
163	A	177	ALA	0	0.007	0.026	46.206	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	178	LYS	1	0.984	0.984	47.332	0.036	0.036	0.000	0.000	0.000	0.000
165	A	179	ASN	0	-0.030	-0.032	48.301	0.000	0.000	0.000	0.000	0.000	0.000
166	A	180	SER	0	0.005	0.001	51.103	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	GLN	0	-0.022	-0.007	47.336	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	182	PRO	0	0.184	0.089	47.907	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	183	ASN	0	0.514	0.562	44.317	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	184	ARG	1	1.331	1.385	43.838	0.003	0.003	0.000	0.000	0.000	0.000
171	A	185	TYR	0	0.449	0.595	41.104	0.000	0.000	0.000	0.000	0.000	0.000
172	A	186	TPO	0	-5.825	-5.938	36.800	0.000	0.000	0.000	0.000	0.000	0.000
173	A	187	ASN	0	0.303	0.263	41.288	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	188	ARG	1	0.955	0.995	41.789	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	189	VAL	0	0.064	0.006	38.839	0.005	0.005	0.000	0.000	0.000	0.000
176	A	190	VAL	0	0.395	0.454	40.432	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	191	THR	0	-0.045	-0.035	40.859	0.001	0.001	0.000	0.000	0.000	0.000
178	A	192	LEU	0	0.043	0.018	43.082	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	193	TRP	0	-0.039	-0.019	46.546	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	194	TYR	0	-0.062	-0.065	45.047	0.000	0.000	0.000	0.000	0.000	0.000
181	A	195	ARG	1	0.762	0.894	43.657	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	196	PRO	0	-0.011	0.009	46.768	0.000	0.000	0.000	0.000	0.000	0.000
183	A	197	PRO	0	0.033	-0.002	49.875	0.001	0.001	0.000	0.000	0.000	0.000
184	A	198	GLU	-1	-0.709	-0.843	49.773	0.019	0.019	0.000	0.000	0.000	0.000
185	A	199	LEU	0	-0.018	-0.016	44.679	0.000	0.000	0.000	0.000	0.000	0.000
186	A	200	LEU	0	-0.036	-0.009	48.624	0.001	0.001	0.000	0.000	0.000	0.000
187	A	201	LEU	0	-0.023	0.011	50.884	0.000	0.000	0.000	0.000	0.000	0.000
188	A	202	GLY	0	-0.038	-0.019	49.275	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	203	GLU	-1	-0.570	-0.767	49.069	0.005	0.005	0.000	0.000	0.000	0.000
190	A	204	ARG	1	1.426	1.576	41.874	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	205	ASP	-1	0.024	-0.078	45.729	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	206	TYR	0	0.881	0.969	41.923	0.001	0.001	0.000	0.000	0.000	0.000
193	A	207	GLY	0	0.034	-0.007	45.229	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	208	PRO	0	0.028	-0.015	44.164	0.003	0.003	0.000	0.000	0.000	0.000
195	A	209	PRO	0	0.061	0.039	45.559	0.004	0.004	0.000	0.000	0.000	0.000
196	A	210	ILE	0	0.005	0.005	42.640	0.003	0.003	0.000	0.000	0.000	0.000
197	A	211	ASP	-1	-0.786	-0.892	41.948	0.030	0.030	0.000	0.000	0.000	0.000
198	A	212	LEU	0	-0.007	0.000	44.884	0.003	0.003	0.000	0.000	0.000	0.000
199	A	213	TRP	0	0.051	0.034	47.991	0.000	0.000	0.000	0.000	0.000	0.000
200	A	214	GLY	0	0.010	0.005	46.289	0.002	0.002	0.000	0.000	0.000	0.000
201	A	215	ALA	0	0.014	-0.001	46.618	0.003	0.003	0.000	0.000	0.000	0.000
202	A	216	GLY	0	0.068	0.032	47.764	0.001	0.001	0.000	0.000	0.000	0.000
203	A	217	CYS	0	-0.064	-0.033	48.992	0.001	0.001	0.000	0.000	0.000	0.000
204	A	218	ILE	0	0.005	0.007	44.320	0.002	0.002	0.000	0.000	0.000	0.000
205	A	219	MET	0	-0.003	0.013	48.648	0.001	0.001	0.000	0.000	0.000	0.000
206	A	220	ALA	0	0.018	0.002	51.298	0.001	0.001	0.000	0.000	0.000	0.000
207	A	221	GLU	-1	-0.833	-0.881	47.556	0.060	0.060	0.000	0.000	0.000	0.000
208	A	222	MET	0	-0.046	-0.013	48.241	0.004	0.004	0.000	0.000	0.000	0.000
209	A	223	TRP	0	-0.040	-0.032	51.443	0.000	0.000	0.000	0.000	0.000	0.000
210	A	224	THR	0	-0.050	-0.047	53.612	0.000	0.000	0.000	0.000	0.000	0.000
211	A	225	ARG	1	0.725	0.869	49.547	-0.058	-0.058	0.000	0.000	0.000	0.000
212	A	226	SER	0	0.033	0.012	50.432	0.004	0.004	0.000	0.000	0.000	0.000
213	A	227	PRO	0	0.010	0.023	47.904	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	228	ILE	0	0.048	0.032	50.665	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	229	MET	0	-0.061	-0.034	52.431	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	230	GLN	0	0.005	0.003	50.344	0.003	0.003	0.000	0.000	0.000	0.000
217	A	231	GLY	0	0.017	0.021	51.114	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	232	ASN	0	-0.006	-0.024	50.422	0.004	0.004	0.000	0.000	0.000	0.000
219	A	233	THR	0	0.014	-0.006	50.247	0.001	0.001	0.000	0.000	0.000	0.000
220	A	234	GLU	-1	-0.814	-0.913	47.145	0.042	0.042	0.000	0.000	0.000	0.000
221	A	235	GLN	0	0.049	0.031	51.376	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	236	HIS	0	0.004	0.025	54.184	0.000	0.000	0.000	0.000	0.000	0.000
223	A	237	GLN	0	0.032	0.001	50.778	0.001	0.001	0.000	0.000	0.000	0.000
224	A	238	LEU	0	0.078	0.029	53.718	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	239	ALA	0	-0.013	0.019	55.986	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.035	-0.021	54.777	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	241	ILE	0	0.040	0.003	52.565	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	242	SER	0	0.043	0.012	57.162	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	243	GLN	0	-0.146	-0.084	60.570	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	244	LEU	0	-0.042	-0.009	57.384	0.000	0.000	0.000	0.000	0.000	0.000
231	A	245	CYS	0	-0.016	-0.027	58.205	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	246	GLY	0	0.005	0.010	60.948	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	247	SER	0	-0.055	-0.049	62.295	0.001	0.001	0.000	0.000	0.000	0.000
234	A	248	ILE	0	0.007	0.003	57.961	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	249	THR	0	0.054	0.015	62.270	0.000	0.000	0.000	0.000	0.000	0.000
236	A	250	PRO	0	-0.004	0.028	64.035	0.000	0.000	0.000	0.000	0.000	0.000
237	A	251	GLU	-1	-0.965	-0.979	65.065	0.008	0.008	0.000	0.000	0.000	0.000
238	A	252	VAL	0	-0.055	-0.024	61.999	0.000	0.000	0.000	0.000	0.000	0.000
239	A	253	TRP	0	-0.006	-0.021	54.595	0.001	0.001	0.000	0.000	0.000	0.000
240	A	254	PRO	0	0.064	0.038	61.621	0.000	0.000	0.000	0.000	0.000	0.000
241	A	255	ASN	0	-0.045	-0.038	59.583	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	256	VAL	0	-0.021	0.005	58.424	0.000	0.000	0.000	0.000	0.000	0.000
243	A	257	ASP	-1	-0.862	-0.958	59.561	0.008	0.008	0.000	0.000	0.000	0.000
244	A	258	ASN	0	-0.044	-0.024	58.092	0.000	0.000	0.000	0.000	0.000	0.000
245	A	259	TYR	0	-0.089	-0.051	52.940	0.000	0.000	0.000	0.000	0.000	0.000
246	A	260	GLU	-1	-0.857	-0.945	55.427	0.012	0.012	0.000	0.000	0.000	0.000
247	A	261	LEU	0	-0.080	-0.052	52.540	0.001	0.001	0.000	0.000	0.000	0.000
248	A	262	TYR	0	0.034	0.020	57.161	0.002	0.002	0.000	0.000	0.000	0.000
249	A	263	GLU	-1	-0.813	-0.911	59.861	0.016	0.016	0.000	0.000	0.000	0.000
250	A	264	LYS	1	0.819	0.926	57.113	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	265	LEU	0	-0.007	-0.003	55.090	0.001	0.001	0.000	0.000	0.000	0.000
252	A	266	GLU	-1	-0.976	-0.974	59.107	0.027	0.027	0.000	0.000	0.000	0.000
253	A	267	LEU	0	0.005	0.022	59.723	0.001	0.001	0.000	0.000	0.000	0.000
254	A	268	VAL	0	-0.009	-0.019	62.195	0.000	0.000	0.000	0.000	0.000	0.000
255	A	269	LYS	1	0.920	0.942	64.951	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	270	GLY	0	-0.042	0.015	67.387	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	271	GLN	0	0.090	0.050	68.020	0.001	0.001	0.000	0.000	0.000	0.000
258	A	272	LYS	1	0.821	0.906	64.788	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	273	ARG	1	1.025	1.011	63.481	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	274	LYS	1	0.950	0.992	64.896	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	275	VAL	0	0.076	0.036	59.289	0.002	0.002	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.807	0.883	61.479	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	277	ASP	-1	-0.894	-0.948	63.440	0.022	0.022	0.000	0.000	0.000	0.000
264	A	278	ARG	1	0.879	0.948	57.636	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	279	LEU	0	0.021	-0.006	57.613	0.002	0.002	0.000	0.000	0.000	0.000
266	A	280	LYS	1	0.901	0.959	61.247	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	281	ALA	0	-0.032	-0.001	63.120	0.000	0.000	0.000	0.000	0.000	0.000
268	A	282	TYR	0	-0.039	-0.004	58.235	0.000	0.000	0.000	0.000	0.000	0.000
269	A	283	VAL	0	0.013	0.012	57.876	0.000	0.000	0.000	0.000	0.000	0.000
270	A	284	ARG	1	0.945	0.956	59.708	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	285	ASP	-1	-0.807	-0.916	59.880	0.022	0.022	0.000	0.000	0.000	0.000
272	A	286	PRO	0	0.050	0.021	61.404	0.001	0.001	0.000	0.000	0.000	0.000
273	A	287	TYR	0	0.055	0.033	60.107	0.000	0.000	0.000	0.000	0.000	0.000
274	A	288	ALA	0	0.031	0.014	57.158	0.000	0.000	0.000	0.000	0.000	0.000
275	A	289	LEU	0	-0.012	-0.009	57.816	0.000	0.000	0.000	0.000	0.000	0.000
276	A	290	ASP	-1	-0.806	-0.879	60.049	0.014	0.014	0.000	0.000	0.000	0.000
277	A	291	LEU	0	0.024	0.025	53.320	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	292	ILE	0	0.001	-0.016	54.740	0.000	0.000	0.000	0.000	0.000	0.000
279	A	293	ASP	-1	-0.916	-0.953	56.336	0.018	0.018	0.000	0.000	0.000	0.000
280	A	294	LYS	1	0.902	0.938	57.439	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	295	LEU	0	0.007	0.010	50.732	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	296	LEU	0	-0.081	-0.037	52.808	0.000	0.000	0.000	0.000	0.000	0.000
283	A	297	VAL	0	-0.004	0.013	55.408	0.000	0.000	0.000	0.000	0.000	0.000
284	A	298	LEU	0	-0.008	-0.020	55.719	0.001	0.001	0.000	0.000	0.000	0.000
285	A	299	ASP	-1	-0.732	-0.863	56.080	0.007	0.007	0.000	0.000	0.000	0.000
286	A	300	PRO	0	-0.017	-0.015	52.238	0.000	0.000	0.000	0.000	0.000	0.000
287	A	301	ALA	0	-0.056	-0.032	53.683	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	302	GLN	0	-0.104	-0.060	55.563	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.664	0.824	50.624	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.015	0.016	53.176	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	305	ASP	-1	-0.816	-0.932	50.333	0.005	0.005	0.000	0.000	0.000	0.000
292	A	306	SER	0	-0.014	-0.029	46.022	0.000	0.000	0.000	0.000	0.000	0.000
293	A	307	ASP	-1	-0.953	-0.971	48.925	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	308	ASP	-1	-0.817	-0.919	50.518	0.005	0.005	0.000	0.000	0.000	0.000
295	A	309	ALA	0	-0.042	-0.022	51.056	0.001	0.001	0.000	0.000	0.000	0.000
296	A	310	LEU	0	-0.087	-0.056	46.976	0.002	0.002	0.000	0.000	0.000	0.000
297	A	311	ASN	0	-0.039	-0.022	51.517	0.000	0.000	0.000	0.000	0.000	0.000
298	A	312	HIS	0	0.017	0.020	54.861	0.000	0.000	0.000	0.000	0.000	0.000
299	A	313	ASP	-1	-0.845	-0.928	56.819	0.010	0.010	0.000	0.000	0.000	0.000
300	A	314	PHE	0	-0.047	-0.015	53.083	0.002	0.002	0.000	0.000	0.000	0.000
301	A	315	PHE	0	-0.096	-0.051	51.211	0.003	0.003	0.000	0.000	0.000	0.000
302	A	316	TRP	0	-0.069	-0.032	52.829	0.000	0.000	0.000	0.000	0.000	0.000
303	A	317	SER	0	0.005	-0.016	58.160	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	318	ASP	-1	-0.891	-0.951	59.334	0.016	0.016	0.000	0.000	0.000	0.000
305	A	319	PRO	0	-0.072	-0.015	58.421	0.001	0.001	0.000	0.000	0.000	0.000
306	A	320	MET	0	-0.005	-0.006	55.264	0.001	0.001	0.000	0.000	0.000	0.000
307	A	321	PRO	0	-0.001	-0.007	51.207	0.002	0.002	0.000	0.000	0.000	0.000
308	A	322	SER	0	-0.014	0.000	51.450	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	323	ASP	-1	-0.864	-0.939	46.386	0.035	0.035	0.000	0.000	0.000	0.000
310	A	324	LEU	0	0.053	0.013	44.936	0.000	0.000	0.000	0.000	0.000	0.000
311	A	325	LYS	1	0.891	0.948	43.019	-0.036	-0.036	0.000	0.000	0.000	0.000
312	A	326	GLY	0	0.002	0.038	45.390	0.003	0.003	0.000	0.000	0.000	0.000
313	A	327	MET	0	-0.092	-0.047	46.039	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)