FMO DATABASE

FMODB ID: 6YMJZ

Calculation Name: 3KJO-A-Xray372

Preferred Name: Protection of telomeres protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3KJO

Chain ID: A

ChEMBL ID: CHEMBL5908

UniProt ID: Q9NUX5

Base Structure: X-ray

Registration Date: 2023-09-24

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	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4174643.500555
FMO2-HF: Nuclear repulsion	4058906.404239
FMO2-HF: Total energy	-115737.096315
FMO2-MP2: Total energy	-116076.604836

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:6:ALA)

Summations of interaction energy for fragment #1(A:6:ALA)

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.
0.639	2.032	-0.013	-0.559	-0.821	0.002

Interaction energy analysis for fragmet #1(A:6:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.004

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	8	ASN	0	0.006	0.015	3.811	-0.095	1.298	-0.013	-0.559	-0.821	0.002
4	A	9	TYR	0	0.022	0.015	5.656	0.150	0.150	0.000	0.000	0.000	0.000
5	A	10	ILE	0	0.048	0.036	9.382	0.099	0.099	0.000	0.000	0.000	0.000
6	A	11	TYR	0	-0.016	-0.049	11.986	0.045	0.045	0.000	0.000	0.000	0.000
7	A	12	THR	0	-0.034	-0.017	15.516	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.043	0.028	18.476	0.023	0.023	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.025	0.006	21.712	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	15	ASN	0	0.009	0.006	24.681	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	16	GLN	0	-0.061	-0.036	20.410	0.016	0.016	0.000	0.000	0.000	0.000
12	A	17	LEU	0	0.006	0.018	21.756	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	18	LYS	1	0.940	0.966	23.270	0.198	0.198	0.000	0.000	0.000	0.000
14	A	19	GLY	0	0.014	0.017	24.088	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	20	GLY	0	-0.024	-0.013	24.573	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.020	-0.015	19.733	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	22	ILE	0	0.002	0.005	16.826	0.027	0.027	0.000	0.000	0.000	0.000
18	A	23	VAL	0	-0.004	-0.003	16.605	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	24	ASN	0	-0.023	-0.008	12.896	0.100	0.100	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.017	-0.010	16.806	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	26	TYR	0	0.018	-0.025	15.972	0.023	0.023	0.000	0.000	0.000	0.000
22	A	27	GLY	0	-0.008	0.002	20.606	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.005	0.012	24.349	0.007	0.007	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.009	-0.005	27.581	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.932	0.971	29.939	0.072	0.072	0.000	0.000	0.000	0.000
26	A	31	PHE	0	-0.005	-0.013	32.832	0.005	0.005	0.000	0.000	0.000	0.000
27	A	32	PHE	0	0.003	-0.006	32.244	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.877	0.971	34.039	0.041	0.041	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.035	0.020	33.922	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	35	PRO	0	0.003	-0.011	31.259	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	36	TYR	0	-0.008	-0.002	33.847	0.003	0.003	0.000	0.000	0.000	0.000
32	A	37	LEU	0	0.047	0.029	36.065	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	38	SER	0	-0.038	-0.010	35.896	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.933	0.949	38.237	0.020	0.020	0.000	0.000	0.000	0.000
35	A	40	GLY	0	0.011	0.010	37.008	0.000	0.000	0.000	0.000	0.000	0.000
36	A	41	THR	0	-0.004	0.010	32.436	0.003	0.003	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.916	-0.952	30.915	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	43	TYR	0	0.002	-0.009	32.126	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	44	CYS	0	-0.056	-0.040	31.916	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	45	SER	0	-0.006	0.002	30.195	0.002	0.002	0.000	0.000	0.000	0.000
41	A	46	VAL	0	-0.016	-0.010	30.953	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	47	VAL	0	0.032	0.017	28.074	0.004	0.004	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.006	0.004	29.889	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.005	-0.001	24.429	0.006	0.006	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.040	-0.025	28.186	0.000	0.000	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.706	-0.852	24.042	-0.158	-0.158	0.000	0.000	0.000	0.000
47	A	52	GLN	0	0.104	0.039	22.969	0.006	0.006	0.000	0.000	0.000	0.000
48	A	53	THR	0	-0.104	-0.039	25.164	0.008	0.008	0.000	0.000	0.000	0.000
49	A	54	ASN	0	-0.004	-0.014	27.955	0.008	0.008	0.000	0.000	0.000	0.000
50	A	55	VAL	0	-0.018	-0.004	28.385	0.010	0.010	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.870	0.925	29.035	0.084	0.084	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.050	0.029	25.354	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	58	THR	0	-0.011	-0.007	29.268	0.003	0.003	0.000	0.000	0.000	0.000
54	A	59	CYS	0	-0.064	-0.022	26.712	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.013	-0.021	28.861	0.010	0.010	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.010	-0.018	25.216	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	62	PHE	0	0.038	0.001	27.686	0.006	0.006	0.000	0.000	0.000	0.000
58	A	63	SER	0	0.022	-0.006	26.837	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.093	0.067	28.395	0.000	0.000	0.000	0.000	0.000	0.000
60	A	65	ASN	0	-0.054	-0.018	27.742	0.003	0.003	0.000	0.000	0.000	0.000
61	A	66	TYR	0	0.049	0.027	29.069	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.846	-0.956	27.573	0.016	0.016	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.072	-0.008	24.681	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.045	-0.016	24.663	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	70	PRO	0	0.004	-0.004	24.870	0.005	0.005	0.000	0.000	0.000	0.000
66	A	71	ILE	0	-0.023	0.004	25.724	0.004	0.004	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.006	-0.002	28.033	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	73	TYR	0	0.013	-0.008	30.167	0.005	0.005	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.883	0.943	32.625	0.026	0.026	0.000	0.000	0.000	0.000
70	A	75	ASN	0	0.041	0.019	32.537	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.016	0.001	31.779	0.003	0.003	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.788	-0.893	28.360	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	78	ILE	0	-0.025	-0.007	22.976	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	79	VAL	0	-0.034	-0.017	23.257	0.009	0.009	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.807	0.880	13.812	0.152	0.152	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.018	-0.030	19.608	0.022	0.022	0.000	0.000	0.000	0.000
77	A	82	HIS	0	0.023	0.020	12.968	-0.077	-0.077	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.897	0.957	12.321	0.233	0.233	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.034	0.023	17.465	0.037	0.037	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.951	0.988	20.398	0.088	0.088	0.000	0.000	0.000	0.000
81	A	86	ILE	0	0.018	0.018	22.185	0.018	0.018	0.000	0.000	0.000	0.000
82	A	87	GLN	0	-0.053	-0.045	24.543	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.028	0.015	27.798	0.001	0.001	0.000	0.000	0.000	0.000
84	A	89	TYR	0	0.000	-0.008	31.373	0.006	0.006	0.000	0.000	0.000	0.000
85	A	90	LYS	1	0.979	0.986	34.350	0.055	0.055	0.000	0.000	0.000	0.000
86	A	91	LYS	1	0.955	0.979	35.939	0.080	0.080	0.000	0.000	0.000	0.000
87	A	92	GLU	-1	-0.922	-0.959	34.670	-0.087	-0.087	0.000	0.000	0.000	0.000
88	A	93	THR	0	-0.008	0.002	27.990	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	94	GLN	0	0.012	0.008	29.523	0.005	0.005	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.035	0.014	26.013	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.038	-0.005	25.286	0.013	0.013	0.000	0.000	0.000	0.000
92	A	97	THR	0	0.042	0.040	23.664	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	98	SER	0	-0.022	-0.007	19.881	0.008	0.008	0.000	0.000	0.000	0.000
94	A	99	SER	0	0.058	0.009	19.470	0.010	0.010	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.010	0.001	17.402	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	101	PHE	0	-0.028	-0.011	17.745	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.011	0.011	17.211	0.025	0.025	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.019	-0.009	19.275	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.000	0.015	16.745	0.019	0.019	0.000	0.000	0.000	0.000
100	A	105	THR	0	-0.017	-0.013	21.005	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	106	PHE	0	0.019	0.004	19.118	0.011	0.011	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.862	-0.935	25.318	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	108	GLY	0	0.043	0.005	27.324	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.038	-0.007	29.139	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	110	LEU	0	0.032	-0.003	28.945	0.000	0.000	0.000	0.000	0.000	0.000
106	A	111	GLY	0	-0.020	0.000	29.340	0.004	0.004	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.011	0.032	29.456	0.005	0.005	0.000	0.000	0.000	0.000
108	A	113	PRO	0	0.061	0.034	27.707	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	114	ILE	0	-0.015	0.000	21.357	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	115	ILE	0	0.003	0.002	23.194	0.007	0.007	0.000	0.000	0.000	0.000
111	A	116	PRO	0	-0.049	-0.006	19.499	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	117	ARG	1	0.877	0.950	22.116	0.036	0.036	0.000	0.000	0.000	0.000
113	A	118	THR	0	0.001	-0.032	19.637	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	119	SER	0	-0.009	0.001	22.947	0.012	0.012	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.043	-0.016	18.129	0.009	0.009	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.980	0.998	19.201	-0.170	-0.170	0.000	0.000	0.000	0.000
117	A	122	TYR	0	0.013	-0.007	14.039	0.008	0.008	0.000	0.000	0.000	0.000
118	A	123	PHE	0	-0.004	-0.013	13.824	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	124	ASN	0	0.003	0.009	8.206	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	125	PHE	0	0.071	0.031	11.810	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	126	THR	0	0.044	0.034	9.302	0.036	0.036	0.000	0.000	0.000	0.000
122	A	127	THR	0	0.052	0.025	12.575	0.013	0.013	0.000	0.000	0.000	0.000
123	A	128	GLU	-1	-0.882	-0.967	10.870	-0.243	-0.243	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.767	-0.834	13.705	-0.214	-0.214	0.000	0.000	0.000	0.000
125	A	130	HIS	0	-0.008	0.004	15.907	0.022	0.022	0.000	0.000	0.000	0.000
126	A	131	LYS	1	0.981	0.990	15.658	0.170	0.170	0.000	0.000	0.000	0.000
127	A	132	MET	0	-0.036	-0.009	16.267	0.003	0.003	0.000	0.000	0.000	0.000
128	A	133	VAL	0	0.009	0.002	19.161	0.008	0.008	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.913	-0.970	21.806	-0.063	-0.063	0.000	0.000	0.000	0.000
130	A	135	ALA	0	-0.017	-0.006	21.976	0.005	0.005	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.030	-0.018	22.479	0.004	0.004	0.000	0.000	0.000	0.000
132	A	137	ARG	1	0.769	0.867	25.276	0.054	0.054	0.000	0.000	0.000	0.000
133	A	138	VAL	0	0.021	0.018	27.096	0.006	0.006	0.000	0.000	0.000	0.000
134	A	139	TRP	0	0.005	0.028	27.838	0.004	0.004	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.059	0.002	29.305	0.004	0.004	0.000	0.000	0.000	0.000
136	A	141	SER	0	-0.108	-0.063	31.231	0.006	0.006	0.000	0.000	0.000	0.000
137	A	142	THR	0	0.012	0.008	33.140	0.004	0.004	0.000	0.000	0.000	0.000
138	A	143	HIS	0	-0.097	-0.032	32.614	0.001	0.001	0.000	0.000	0.000	0.000
139	A	144	MET	0	-0.096	-0.054	32.671	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	145	SER	0	0.033	0.026	35.860	0.002	0.002	0.000	0.000	0.000	0.000
141	A	146	PRO	0	-0.008	-0.006	36.748	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	147	SER	0	0.000	-0.028	35.166	0.001	0.001	0.000	0.000	0.000	0.000
143	A	148	TRP	0	0.019	0.009	33.619	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	149	THR	0	0.008	0.032	39.366	0.002	0.002	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.064	-0.027	40.722	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.024	-0.002	43.182	0.001	0.001	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.900	0.960	46.634	0.006	0.006	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.008	-0.020	49.049	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	154	CYS	0	-0.054	-0.023	51.829	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.924	-0.958	51.163	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	156	VAL	0	-0.081	-0.023	50.687	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.012	-0.020	52.636	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	PRO	0	-0.011	-0.021	54.924	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	MET	0	-0.014	-0.005	55.071	0.000	0.000	0.000	0.000	0.000	0.000
155	A	160	GLN	0	0.039	0.034	49.240	0.000	0.000	0.000	0.000	0.000	0.000
156	A	161	TYR	0	-0.029	-0.009	46.716	0.001	0.001	0.000	0.000	0.000	0.000
157	A	162	PHE	0	-0.019	-0.019	45.432	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.844	-0.926	40.403	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	164	LEU	0	0.009	0.017	43.382	0.000	0.000	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.005	0.002	41.092	0.000	0.000	0.000	0.000	0.000	0.000
161	A	166	CYS	0	-0.028	-0.005	43.140	0.000	0.000	0.000	0.000	0.000	0.000
162	A	167	GLN	0	0.044	0.024	43.862	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	LEU	0	-0.030	-0.013	45.519	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.005	-0.015	47.254	0.002	0.002	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.017	0.006	50.581	0.001	0.001	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.772	0.902	46.543	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.047	0.022	51.669	0.001	0.001	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.769	-0.874	52.063	0.003	0.003	0.000	0.000	0.000	0.000
169	A	174	VAL	0	-0.015	-0.006	54.948	0.000	0.000	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.809	-0.898	56.521	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	176	GLY	0	-0.035	0.002	54.021	0.000	0.000	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.036	-0.025	52.728	0.000	0.000	0.000	0.000	0.000	0.000
173	A	178	SER	0	-0.045	-0.047	52.402	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	179	PHE	0	-0.028	-0.019	49.586	0.001	0.001	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.039	0.028	51.744	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	181	LEU	0	-0.044	-0.021	46.507	0.001	0.001	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.881	0.941	50.767	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.012	-0.002	47.675	0.001	0.001	0.000	0.000	0.000	0.000
179	A	184	TRP	0	0.019	-0.015	49.255	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.729	-0.870	47.701	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.025	0.016	49.133	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.059	-0.036	51.291	0.000	0.000	0.000	0.000	0.000	0.000
183	A	188	ARG	1	0.965	0.969	53.773	0.001	0.001	0.000	0.000	0.000	0.000
184	A	189	THR	0	-0.003	-0.006	54.804	0.000	0.000	0.000	0.000	0.000	0.000
185	A	190	PRO	0	0.002	0.010	56.570	0.001	0.001	0.000	0.000	0.000	0.000
186	A	191	PHE	0	0.021	0.011	59.482	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.007	0.015	59.885	0.000	0.000	0.000	0.000	0.000	0.000
188	A	193	SER	0	0.018	0.006	57.294	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	194	TRP	0	-0.037	-0.004	55.521	0.001	0.001	0.000	0.000	0.000	0.000
190	A	195	ARG	1	0.793	0.881	57.260	0.002	0.002	0.000	0.000	0.000	0.000
191	A	196	VAL	0	0.018	0.016	57.177	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	LEU	0	0.003	0.000	60.234	0.001	0.001	0.000	0.000	0.000	0.000
193	A	198	ILE	0	-0.030	-0.006	57.504	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	GLN	0	-0.012	0.017	61.163	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	ASP	-1	-0.868	-0.972	62.096	0.005	0.005	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.068	-0.034	61.202	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	VAL	0	-0.018	-0.002	57.151	0.000	0.000	0.000	0.000	0.000	0.000
198	A	203	LEU	0	-0.027	-0.018	54.909	0.000	0.000	0.000	0.000	0.000	0.000
199	A	204	GLU	-1	-0.914	-0.951	50.075	0.012	0.012	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.040	-0.012	52.456	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	206	ASP	-1	-0.858	-0.916	53.341	0.011	0.011	0.000	0.000	0.000	0.000
202	A	207	LEU	0	0.054	0.015	55.298	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.021	-0.011	58.557	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	209	HIS	0	-0.012	-0.019	52.419	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	210	ILE	0	-0.004	-0.012	54.460	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	211	HIS	0	-0.046	-0.021	57.345	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	212	ARG	1	0.942	0.975	57.247	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	213	LEU	0	-0.005	0.014	54.186	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	214	GLN	0	0.006	0.009	58.583	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	215	ASN	0	-0.037	-0.044	59.084	0.000	0.000	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.020	0.009	55.120	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.031	0.000	54.115	0.000	0.000	0.000	0.000	0.000	0.000
213	A	218	ILE	0	0.012	0.002	50.867	0.000	0.000	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.755	-0.863	53.762	0.000	0.000	0.000	0.000	0.000	0.000
215	A	220	ILE	0	-0.017	-0.008	48.594	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	221	LEU	0	0.032	0.028	52.071	0.001	0.001	0.000	0.000	0.000	0.000
217	A	222	VAL	0	-0.048	-0.026	47.191	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	223	TYR	0	0.033	-0.022	49.340	0.001	0.001	0.000	0.000	0.000	0.000
219	A	224	ASP	-1	-0.867	-0.940	48.286	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	225	ASN	0	-0.031	-0.017	42.805	0.001	0.001	0.000	0.000	0.000	0.000
221	A	226	HIS	0	-0.043	-0.024	42.979	0.002	0.002	0.000	0.000	0.000	0.000
222	A	227	VAL	0	0.035	0.036	45.289	0.002	0.002	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.028	-0.016	40.532	0.003	0.003	0.000	0.000	0.000	0.000
224	A	229	VAL	0	0.017	0.017	40.602	0.002	0.002	0.000	0.000	0.000	0.000
225	A	230	ALA	0	0.031	0.014	42.844	0.002	0.002	0.000	0.000	0.000	0.000
226	A	231	ARG	1	0.883	0.934	45.587	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.084	-0.043	41.799	0.002	0.002	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.012	0.009	41.439	0.002	0.002	0.000	0.000	0.000	0.000
229	A	234	LYS	1	0.999	1.005	41.915	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	235	VAL	0	0.047	0.031	44.116	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	GLY	0	0.008	0.000	46.143	0.002	0.002	0.000	0.000	0.000	0.000
232	A	237	SER	0	-0.091	-0.046	40.866	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	PHE	0	0.060	0.018	39.979	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	239	LEU	0	-0.003	0.000	40.003	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.841	0.910	36.192	0.014	0.014	0.000	0.000	0.000	0.000
236	A	241	ILE	0	-0.029	-0.014	40.497	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	TYR	0	-0.064	-0.061	35.957	0.000	0.000	0.000	0.000	0.000	0.000
238	A	243	SER	0	-0.015	-0.025	41.965	0.001	0.001	0.000	0.000	0.000	0.000
239	A	244	LEU	0	0.000	0.019	44.590	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	HIS	0	-0.044	-0.032	47.500	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	246	THR	0	0.022	0.015	50.746	0.001	0.001	0.000	0.000	0.000	0.000
242	A	247	LYS	1	0.984	0.983	53.779	0.011	0.011	0.000	0.000	0.000	0.000
243	A	248	LEU	0	-0.010	0.012	57.196	0.001	0.001	0.000	0.000	0.000	0.000
244	A	249	GLN	0	-0.046	-0.016	60.394	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	250	SER	0	0.007	-0.019	63.237	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	MET	0	0.019	0.014	66.714	0.000	0.000	0.000	0.000	0.000	0.000
247	A	252	ASN	0	0.033	0.024	67.122	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	SER	0	0.040	-0.008	67.294	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-1.009	-0.990	69.017	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	255	ASN	0	-0.059	-0.027	71.615	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	GLN	0	0.037	0.021	72.271	0.000	0.000	0.000	0.000	0.000	0.000
252	A	257	THR	0	0.018	0.002	71.090	0.000	0.000	0.000	0.000	0.000	0.000
253	A	258	MET	0	-0.092	-0.033	65.690	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	LEU	0	0.006	-0.003	65.090	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	260	SER	0	-0.017	0.008	62.485	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	LEU	0	0.001	0.005	55.781	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	262	GLU	-1	-0.849	-0.918	57.396	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	263	PHE	0	0.031	-0.001	51.691	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	264	HIS	0	-0.004	0.007	52.165	0.001	0.001	0.000	0.000	0.000	0.000
260	A	265	LEU	0	0.012	0.012	44.376	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	266	HIS	0	0.015	-0.016	48.656	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	GLY	0	0.128	0.088	47.247	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	268	GLY	0	-0.042	-0.008	44.933	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	269	THR	0	0.073	0.018	39.756	0.000	0.000	0.000	0.000	0.000	0.000
265	A	270	SER	0	-0.064	-0.041	40.761	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	TYR	0	0.025	-0.011	41.141	0.001	0.001	0.000	0.000	0.000	0.000
267	A	272	GLY	0	0.018	0.019	38.791	0.000	0.000	0.000	0.000	0.000	0.000
268	A	273	ARG	1	0.811	0.906	39.587	0.024	0.024	0.000	0.000	0.000	0.000
269	A	274	GLY	0	0.024	0.005	40.101	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.011	0.010	39.989	0.000	0.000	0.000	0.000	0.000	0.000
271	A	276	ARG	1	0.928	0.981	30.000	0.011	0.011	0.000	0.000	0.000	0.000
272	A	277	VAL	0	0.016	0.011	36.607	0.000	0.000	0.000	0.000	0.000	0.000
273	A	278	LEU	0	-0.068	-0.036	35.493	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	279	PRO	0	-0.016	-0.002	31.975	0.002	0.002	0.000	0.000	0.000	0.000
275	A	280	GLU	-1	-0.810	-0.923	35.090	0.020	0.020	0.000	0.000	0.000	0.000
276	A	281	SER	0	-0.018	0.005	30.705	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	282	ASN	0	-0.030	-0.014	32.754	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	283	SER	0	0.138	0.053	34.195	0.000	0.000	0.000	0.000	0.000	0.000
279	A	284	ASP	-1	-0.769	-0.869	36.023	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	285	VAL	0	-0.047	-0.017	37.955	0.000	0.000	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.894	-0.942	37.249	0.012	0.012	0.000	0.000	0.000	0.000
282	A	287	GLN	0	-0.047	-0.021	40.405	0.000	0.000	0.000	0.000	0.000	0.000
283	A	288	LEU	0	-0.008	0.001	42.477	0.000	0.000	0.000	0.000	0.000	0.000
284	A	289	LYS	1	0.872	0.915	40.179	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	290	LYS	1	0.964	0.989	44.175	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	291	ASP	-1	-0.832	-0.908	47.116	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	292	LEU	0	-0.069	-0.040	46.727	0.000	0.000	0.000	0.000	0.000	0.000
288	A	293	GLU	-1	-0.963	-0.972	48.864	0.010	0.010	0.000	0.000	0.000	0.000
289	A	294	SER	0	-0.024	-0.011	51.046	0.000	0.000	0.000	0.000	0.000	0.000
290	A	295	ALA	0	0.007	-0.003	52.920	0.000	0.000	0.000	0.000	0.000	0.000
291	A	296	ASN	0	-0.030	-0.032	52.225	0.000	0.000	0.000	0.000	0.000	0.000
292	A	297	LEU	0	-0.049	-0.004	54.791	0.000	0.000	0.000	0.000	0.000	0.000
293	A	298	THR	0	-0.072	-0.018	57.306	0.000	0.000	0.000	0.000	0.000	0.000
294	A	299	ALA	0	-0.021	-0.004	58.362	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ALA)