FMO DATABASE

FMODB ID: 66L3Z

Calculation Name: 3KJO-A-Xray317

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	295
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4180565.167946
FMO2-HF: Nuclear repulsion	4064677.032
FMO2-HF: Total energy	-115888.135946
FMO2-MP2: Total energy	-116228.045709

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:5:ACE )

Summations of interaction energy for fragment #1(A:5:ACE )

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.
1.861	2.528	-0.005	-0.318	-0.344	0

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.002

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].
3	A	7	THR	0	-0.039	-0.039	3.846	1.381	2.048	-0.005	-0.318	-0.344
4	A	8	ASN	0	0.006	0.016	7.082	0.143	0.143	0.000	0.000	0.000
5	A	9	TYR	0	0.020	0.015	9.530	0.154	0.154	0.000	0.000	0.000
6	A	10	ILE	0	0.045	0.034	12.893	0.001	0.001	0.000	0.000	0.000
7	A	11	TYR	0	-0.014	-0.048	15.318	0.022	0.022	0.000	0.000	0.000
8	A	12	THR	0	-0.034	-0.017	19.011	0.004	0.004	0.000	0.000	0.000
9	A	13	PRO	0	0.044	0.027	21.560	0.004	0.004	0.000	0.000	0.000
10	A	14	LEU	0	0.029	0.008	25.101	0.008	0.008	0.000	0.000	0.000
11	A	15	ASN	0	0.004	0.005	27.775	0.003	0.003	0.000	0.000	0.000
12	A	16	GLN	0	-0.063	-0.035	23.604	0.001	0.001	0.000	0.000	0.000
13	A	17	LEU	0	0.008	0.019	24.285	0.004	0.004	0.000	0.000	0.000
14	A	18	LYS	1	0.940	0.964	25.078	0.018	0.018	0.000	0.000	0.000
15	A	19	GLY	0	0.012	0.018	25.743	0.001	0.001	0.000	0.000	0.000
16	A	20	GLY	0	-0.024	-0.014	25.944	0.003	0.003	0.000	0.000	0.000
17	A	21	THR	0	-0.023	-0.015	21.290	0.005	0.005	0.000	0.000	0.000
18	A	22	ILE	0	0.004	0.005	18.565	-0.006	-0.006	0.000	0.000	0.000
19	A	23	VAL	0	-0.005	-0.001	18.614	-0.002	-0.002	0.000	0.000	0.000
20	A	24	ASN	0	-0.020	-0.006	15.123	0.017	0.017	0.000	0.000	0.000
21	A	25	VAL	0	-0.016	-0.010	19.368	-0.002	-0.002	0.000	0.000	0.000
22	A	26	TYR	0	0.011	-0.031	20.268	0.001	0.001	0.000	0.000	0.000
23	A	27	GLY	0	-0.010	0.001	24.453	0.006	0.006	0.000	0.000	0.000
24	A	28	VAL	0	0.005	0.013	28.230	-0.003	-0.003	0.000	0.000	0.000
25	A	29	VAL	0	0.001	0.000	31.358	0.005	0.005	0.000	0.000	0.000
26	A	30	LYS	1	0.932	0.971	33.398	0.036	0.036	0.000	0.000	0.000
27	A	31	PHE	0	-0.009	-0.014	35.957	0.003	0.003	0.000	0.000	0.000
28	A	32	PHE	0	0.000	-0.007	34.827	-0.002	-0.002	0.000	0.000	0.000
29	A	33	LYS	1	0.877	0.968	36.240	0.014	0.014	0.000	0.000	0.000
30	A	34	PRO	0	0.025	0.019	35.981	-0.001	-0.001	0.000	0.000	0.000
31	A	35	PRO	0	0.006	-0.010	33.053	0.002	0.002	0.000	0.000	0.000
32	A	36	TYR	0	-0.010	-0.004	35.525	0.001	0.001	0.000	0.000	0.000
33	A	37	LEU	0	0.053	0.029	37.296	0.001	0.001	0.000	0.000	0.000
34	A	38	SER	0	-0.041	-0.012	36.951	0.001	0.001	0.000	0.000	0.000
35	A	39	LYS	1	0.935	0.951	39.367	0.001	0.001	0.000	0.000	0.000
36	A	40	GLY	0	0.005	0.009	37.913	0.002	0.002	0.000	0.000	0.000
37	A	41	THR	0	-0.003	0.009	33.086	0.000	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.919	-0.953	31.691	0.009	0.009	0.000	0.000	0.000
39	A	43	TYR	0	0.005	-0.007	33.175	-0.001	-0.001	0.000	0.000	0.000
40	A	44	CYS	0	-0.058	-0.039	33.070	0.000	0.000	0.000	0.000	0.000
41	A	45	SER	0	-0.004	0.003	31.953	-0.003	-0.003	0.000	0.000	0.000
42	A	46	VAL	0	-0.016	-0.010	32.694	0.001	0.001	0.000	0.000	0.000
43	A	47	VAL	0	0.036	0.019	30.730	-0.002	-0.002	0.000	0.000	0.000
44	A	48	THR	0	-0.004	0.004	32.287	0.002	0.002	0.000	0.000	0.000
45	A	49	ILE	0	-0.002	0.003	27.631	-0.002	-0.002	0.000	0.000	0.000
46	A	50	VAL	0	-0.039	-0.025	31.829	0.005	0.005	0.000	0.000	0.000
47	A	51	ASP	-1	-0.702	-0.850	27.840	-0.065	-0.065	0.000	0.000	0.000
48	A	52	GLN	0	0.102	0.039	27.695	0.008	0.008	0.000	0.000	0.000
49	A	53	THR	0	-0.107	-0.043	28.733	0.006	0.006	0.000	0.000	0.000
50	A	54	ASN	0	-0.003	-0.013	31.795	0.004	0.004	0.000	0.000	0.000
51	A	55	VAL	0	-0.019	-0.003	31.615	0.005	0.005	0.000	0.000	0.000
52	A	56	LYS	1	0.870	0.925	32.415	0.030	0.030	0.000	0.000	0.000
53	A	57	LEU	0	0.043	0.026	27.710	0.003	0.003	0.000	0.000	0.000
54	A	58	THR	0	-0.014	-0.007	31.986	-0.002	-0.002	0.000	0.000	0.000
55	A	59	CYS	0	-0.053	-0.021	28.895	0.002	0.002	0.000	0.000	0.000
56	A	60	LEU	0	-0.027	-0.024	30.731	-0.001	-0.001	0.000	0.000	0.000
57	A	61	LEU	0	-0.005	-0.016	26.904	0.002	0.002	0.000	0.000	0.000
58	A	62	PHE	0	0.036	0.001	29.021	-0.001	-0.001	0.000	0.000	0.000
59	A	63	SER	0	0.020	-0.008	27.893	0.002	0.002	0.000	0.000	0.000
60	A	64	GLY	0	0.099	0.071	29.114	0.000	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.058	-0.022	28.603	0.003	0.003	0.000	0.000	0.000
62	A	66	TYR	0	0.051	0.025	30.190	-0.004	-0.004	0.000	0.000	0.000
63	A	67	GLU	-1	-0.849	-0.955	29.046	-0.022	-0.022	0.000	0.000	0.000
64	A	68	ALA	0	-0.065	-0.002	25.806	-0.006	-0.006	0.000	0.000	0.000
65	A	69	LEU	0	-0.046	-0.016	26.207	-0.003	-0.003	0.000	0.000	0.000
66	A	70	PRO	0	0.004	-0.005	26.991	-0.004	-0.004	0.000	0.000	0.000
67	A	71	ILE	0	-0.021	0.007	28.209	0.005	0.005	0.000	0.000	0.000
68	A	72	ILE	0	-0.006	-0.002	30.614	-0.005	-0.005	0.000	0.000	0.000
69	A	73	TYR	0	0.013	-0.009	32.871	0.005	0.005	0.000	0.000	0.000
70	A	74	LYS	1	0.878	0.940	35.773	0.046	0.046	0.000	0.000	0.000
71	A	75	ASN	0	0.042	0.020	35.919	-0.003	-0.003	0.000	0.000	0.000
72	A	76	GLY	0	0.014	0.001	35.811	0.000	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.788	-0.894	31.797	-0.057	-0.057	0.000	0.000	0.000
74	A	78	ILE	0	-0.021	-0.007	27.019	0.002	0.002	0.000	0.000	0.000
75	A	79	VAL	0	-0.037	-0.018	26.556	-0.002	-0.002	0.000	0.000	0.000
76	A	80	ARG	1	0.803	0.878	17.279	0.186	0.186	0.000	0.000	0.000
77	A	81	PHE	0	-0.013	-0.028	22.312	0.006	0.006	0.000	0.000	0.000
78	A	82	HIS	0	0.027	0.023	15.743	-0.019	-0.019	0.000	0.000	0.000
79	A	83	ARG	1	0.900	0.959	13.941	0.080	0.080	0.000	0.000	0.000
80	A	84	LEU	0	0.028	0.020	19.139	0.009	0.009	0.000	0.000	0.000
81	A	85	LYS	1	0.952	0.986	22.301	-0.027	-0.027	0.000	0.000	0.000
82	A	86	ILE	0	0.021	0.019	24.059	-0.005	-0.005	0.000	0.000	0.000
83	A	87	GLN	0	-0.055	-0.044	26.378	0.012	0.012	0.000	0.000	0.000
84	A	88	VAL	0	0.028	0.015	29.487	-0.004	-0.004	0.000	0.000	0.000
85	A	89	TYR	0	0.003	-0.007	33.052	0.002	0.002	0.000	0.000	0.000
86	A	90	LYS	1	0.976	0.983	36.083	-0.001	-0.001	0.000	0.000	0.000
87	A	91	LYS	1	0.954	0.980	37.581	0.003	0.003	0.000	0.000	0.000
88	A	92	GLU	-1	-0.920	-0.958	36.641	-0.012	-0.012	0.000	0.000	0.000
89	A	93	THR	0	-0.008	0.003	30.111	0.004	0.004	0.000	0.000	0.000
90	A	94	GLN	0	0.011	0.008	31.424	0.000	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.035	0.013	27.963	0.002	0.002	0.000	0.000	0.000
92	A	96	ILE	0	-0.036	-0.005	27.078	0.000	0.000	0.000	0.000	0.000
93	A	97	THR	0	0.038	0.038	25.177	-0.002	-0.002	0.000	0.000	0.000
94	A	98	SER	0	-0.021	-0.005	21.169	0.010	0.010	0.000	0.000	0.000
95	A	99	SER	0	0.057	0.008	20.191	-0.010	-0.010	0.000	0.000	0.000
96	A	100	GLY	0	0.012	0.003	18.271	0.002	0.002	0.000	0.000	0.000
97	A	101	PHE	0	-0.029	-0.011	18.887	-0.017	-0.017	0.000	0.000	0.000
98	A	102	ALA	0	0.015	0.012	18.974	-0.001	-0.001	0.000	0.000	0.000
99	A	103	SER	0	-0.027	-0.011	21.060	-0.005	-0.005	0.000	0.000	0.000
100	A	104	LEU	0	-0.006	0.010	19.913	-0.001	-0.001	0.000	0.000	0.000
101	A	105	THR	0	-0.023	-0.013	23.869	0.005	0.005	0.000	0.000	0.000
102	A	106	PHE	0	0.030	0.008	22.923	-0.004	-0.004	0.000	0.000	0.000
103	A	107	GLU	-1	-0.862	-0.934	29.049	-0.058	-0.058	0.000	0.000	0.000
104	A	108	GLY	0	0.046	0.008	31.601	-0.006	-0.006	0.000	0.000	0.000
105	A	109	THR	0	-0.035	-0.006	33.477	-0.001	-0.001	0.000	0.000	0.000
106	A	110	LEU	0	0.028	-0.006	34.059	-0.004	-0.004	0.000	0.000	0.000
107	A	111	GLY	0	-0.022	-0.002	34.383	0.003	0.003	0.000	0.000	0.000
108	A	112	ALA	0	0.014	0.034	33.977	0.000	0.000	0.000	0.000	0.000
109	A	113	PRO	0	0.063	0.036	32.160	-0.008	-0.008	0.000	0.000	0.000
110	A	114	ILE	0	-0.019	0.000	25.938	0.002	0.002	0.000	0.000	0.000
111	A	115	ILE	0	0.006	0.003	27.247	-0.008	-0.008	0.000	0.000	0.000
112	A	116	PRO	0	-0.050	-0.006	22.977	0.007	0.007	0.000	0.000	0.000
113	A	117	ARG	1	0.878	0.949	25.481	0.066	0.066	0.000	0.000	0.000
114	A	118	THR	0	-0.001	-0.033	22.222	0.002	0.002	0.000	0.000	0.000
115	A	119	SER	0	-0.012	-0.001	25.301	-0.001	-0.001	0.000	0.000	0.000
116	A	120	SER	0	-0.039	-0.013	19.917	0.005	0.005	0.000	0.000	0.000
117	A	121	LYS	1	0.979	0.999	20.623	0.047	0.047	0.000	0.000	0.000
118	A	122	TYR	0	0.011	-0.008	15.636	-0.003	-0.003	0.000	0.000	0.000
119	A	123	PHE	0	-0.006	-0.014	16.107	0.008	0.008	0.000	0.000	0.000
120	A	124	ASN	0	0.005	0.010	11.619	0.017	0.017	0.000	0.000	0.000
121	A	125	PHE	0	0.072	0.032	14.967	0.039	0.039	0.000	0.000	0.000
122	A	126	THR	0	0.047	0.034	14.123	-0.016	-0.016	0.000	0.000	0.000
123	A	127	THR	0	0.055	0.026	17.398	0.041	0.041	0.000	0.000	0.000
124	A	128	GLU	-1	-0.888	-0.968	16.249	-0.311	-0.311	0.000	0.000	0.000
125	A	129	ASP	-1	-0.766	-0.834	18.031	-0.205	-0.205	0.000	0.000	0.000
126	A	130	HIS	0	-0.007	0.003	20.746	0.032	0.032	0.000	0.000	0.000
127	A	131	LYS	1	0.984	0.990	21.109	0.197	0.197	0.000	0.000	0.000
128	A	132	MET	0	-0.035	-0.008	20.997	0.017	0.017	0.000	0.000	0.000
129	A	133	VAL	0	0.004	0.001	24.177	0.015	0.015	0.000	0.000	0.000
130	A	134	GLU	-1	-0.907	-0.968	26.643	-0.110	-0.110	0.000	0.000	0.000
131	A	135	ALA	0	-0.021	-0.007	27.017	0.010	0.010	0.000	0.000	0.000
132	A	136	LEU	0	-0.039	-0.021	26.960	0.009	0.009	0.000	0.000	0.000
133	A	137	ARG	1	0.780	0.873	30.102	0.091	0.091	0.000	0.000	0.000
134	A	138	VAL	0	0.022	0.019	32.215	0.006	0.006	0.000	0.000	0.000
135	A	139	TRP	0	0.002	0.028	32.651	0.005	0.005	0.000	0.000	0.000
136	A	140	ALA	0	0.053	0.000	34.117	0.005	0.005	0.000	0.000	0.000
137	A	141	SER	0	-0.100	-0.060	35.958	0.005	0.005	0.000	0.000	0.000
138	A	142	THR	0	0.011	0.007	38.099	0.003	0.003	0.000	0.000	0.000
139	A	143	HIS	0	-0.098	-0.033	37.329	0.005	0.005	0.000	0.000	0.000
140	A	144	MET	0	-0.104	-0.056	36.895	0.002	0.002	0.000	0.000	0.000
141	A	145	SER	0	0.038	0.027	40.369	0.000	0.000	0.000	0.000	0.000
142	A	146	PRO	0	-0.006	-0.006	41.249	-0.001	-0.001	0.000	0.000	0.000
143	A	147	SER	0	-0.003	-0.030	39.227	0.001	0.001	0.000	0.000	0.000
144	A	148	TRP	0	0.026	0.011	37.875	-0.001	-0.001	0.000	0.000	0.000
145	A	149	THR	0	0.005	0.032	43.361	0.001	0.001	0.000	0.000	0.000
146	A	150	LEU	0	-0.066	-0.028	44.185	0.000	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.025	-0.002	46.861	0.000	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.897	0.959	50.162	0.025	0.025	0.000	0.000	0.000
149	A	153	LEU	0	0.007	-0.022	52.445	0.001	0.001	0.000	0.000	0.000
150	A	154	CYS	0	-0.050	-0.019	54.974	0.001	0.001	0.000	0.000	0.000
151	A	155	ASP	-1	-0.923	-0.958	54.797	-0.021	-0.021	0.000	0.000	0.000
152	A	156	VAL	0	-0.087	-0.025	53.856	0.000	0.000	0.000	0.000	0.000
153	A	157	GLN	0	-0.006	-0.018	56.199	0.001	0.001	0.000	0.000	0.000
154	A	158	PRO	0	-0.011	-0.020	58.043	0.000	0.000	0.000	0.000	0.000
155	A	159	MET	0	-0.018	-0.007	57.923	0.001	0.001	0.000	0.000	0.000
156	A	160	GLN	0	0.041	0.033	52.552	0.000	0.000	0.000	0.000	0.000
157	A	161	TYR	0	-0.037	-0.012	49.488	0.000	0.000	0.000	0.000	0.000
158	A	162	PHE	0	-0.012	-0.016	48.525	-0.001	-0.001	0.000	0.000	0.000
159	A	163	ASP	-1	-0.849	-0.928	43.463	-0.025	-0.025	0.000	0.000	0.000
160	A	164	LEU	0	0.011	0.016	46.298	-0.001	-0.001	0.000	0.000	0.000
161	A	165	THR	0	-0.005	0.002	44.191	-0.001	-0.001	0.000	0.000	0.000
162	A	166	CYS	0	-0.023	-0.004	46.071	0.001	0.001	0.000	0.000	0.000
163	A	167	GLN	0	0.042	0.024	46.611	-0.001	-0.001	0.000	0.000	0.000
164	A	168	LEU	0	-0.031	-0.015	47.663	0.001	0.001	0.000	0.000	0.000
165	A	169	LEU	0	0.003	-0.009	49.672	0.000	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.014	0.006	52.964	0.001	0.001	0.000	0.000	0.000
167	A	171	LYS	1	0.769	0.899	48.221	0.011	0.011	0.000	0.000	0.000
168	A	172	ALA	0	0.051	0.023	53.572	0.000	0.000	0.000	0.000	0.000
169	A	173	GLU	-1	-0.776	-0.875	53.346	-0.006	-0.006	0.000	0.000	0.000
170	A	174	VAL	0	-0.014	-0.007	56.447	0.000	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.809	-0.898	57.947	-0.005	-0.005	0.000	0.000	0.000
172	A	176	GLY	0	-0.037	0.001	55.180	0.001	0.001	0.000	0.000	0.000
173	A	177	ALA	0	-0.036	-0.025	53.908	0.000	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.046	-0.046	53.939	-0.001	-0.001	0.000	0.000	0.000
175	A	179	PHE	0	-0.026	-0.019	51.358	0.000	0.000	0.000	0.000	0.000
176	A	180	LEU	0	0.034	0.026	53.573	-0.001	-0.001	0.000	0.000	0.000
177	A	181	LEU	0	-0.044	-0.021	48.528	0.000	0.000	0.000	0.000	0.000
178	A	182	LYS	1	0.890	0.944	52.879	0.011	0.011	0.000	0.000	0.000
179	A	183	VAL	0	0.008	-0.003	50.120	-0.001	-0.001	0.000	0.000	0.000
180	A	184	TRP	0	0.029	-0.009	51.953	0.001	0.001	0.000	0.000	0.000
181	A	185	ASP	-1	-0.736	-0.875	50.786	-0.022	-0.022	0.000	0.000	0.000
182	A	186	GLY	0	0.028	0.018	52.154	-0.001	-0.001	0.000	0.000	0.000
183	A	187	THR	0	-0.059	-0.036	54.592	0.000	0.000	0.000	0.000	0.000
184	A	188	ARG	1	0.981	0.975	56.963	0.016	0.016	0.000	0.000	0.000
185	A	189	THR	0	-0.012	-0.010	57.745	0.000	0.000	0.000	0.000	0.000
186	A	190	PRO	0	-0.001	0.009	59.792	0.000	0.000	0.000	0.000	0.000
187	A	191	PHE	0	0.017	0.007	62.515	0.001	0.001	0.000	0.000	0.000
188	A	192	PRO	0	0.010	0.016	62.730	-0.001	-0.001	0.000	0.000	0.000
189	A	193	SER	0	0.021	0.008	59.939	0.000	0.000	0.000	0.000	0.000
190	A	194	TRP	0	-0.042	-0.007	57.670	0.001	0.001	0.000	0.000	0.000
191	A	195	ARG	1	0.794	0.883	59.770	0.012	0.012	0.000	0.000	0.000
192	A	196	VAL	0	0.013	0.014	59.141	0.001	0.001	0.000	0.000	0.000
193	A	197	LEU	0	0.004	0.001	62.272	0.000	0.000	0.000	0.000	0.000
194	A	198	ILE	0	-0.027	-0.005	59.384	0.000	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.012	0.014	62.818	0.000	0.000	0.000	0.000	0.000
196	A	200	ASP	-1	-0.843	-0.954	63.804	-0.005	-0.005	0.000	0.000	0.000
197	A	201	LEU	0	-0.067	-0.029	61.579	-0.001	-0.001	0.000	0.000	0.000
198	A	202	VAL	0	-0.044	-0.018	58.765	0.000	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.032	-0.024	56.861	0.000	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.909	-0.950	51.760	-0.010	-0.010	0.000	0.000	0.000
201	A	205	GLY	0	0.038	-0.012	54.496	-0.001	-0.001	0.000	0.000	0.000
202	A	206	ASP	-1	-0.860	-0.917	55.387	-0.013	-0.013	0.000	0.000	0.000
203	A	207	LEU	0	0.045	0.011	57.520	0.000	0.000	0.000	0.000	0.000
204	A	208	SER	0	-0.026	-0.015	60.765	0.000	0.000	0.000	0.000	0.000
205	A	209	HIS	0	-0.005	-0.015	55.136	0.000	0.000	0.000	0.000	0.000
206	A	210	ILE	0	-0.012	-0.015	56.720	0.000	0.000	0.000	0.000	0.000
207	A	211	HIS	0	-0.053	-0.027	59.832	0.000	0.000	0.000	0.000	0.000
208	A	212	ARG	1	0.962	0.984	59.883	0.014	0.014	0.000	0.000	0.000
209	A	213	LEU	0	0.020	0.030	56.953	0.000	0.000	0.000	0.000	0.000
210	A	214	GLN	0	0.008	0.011	61.370	0.000	0.000	0.000	0.000	0.000
211	A	215	ASN	0	-0.056	-0.054	61.790	0.000	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.008	0.013	58.182	0.000	0.000	0.000	0.000	0.000
213	A	217	THR	0	-0.035	-0.001	56.830	-0.001	-0.001	0.000	0.000	0.000
214	A	218	ILE	0	0.012	0.000	53.505	0.001	0.001	0.000	0.000	0.000
215	A	219	ASP	-1	-0.757	-0.864	56.230	-0.011	-0.011	0.000	0.000	0.000
216	A	220	ILE	0	-0.016	-0.008	51.019	0.000	0.000	0.000	0.000	0.000
217	A	221	LEU	0	0.032	0.030	54.167	0.000	0.000	0.000	0.000	0.000
218	A	222	VAL	0	-0.052	-0.027	49.154	0.000	0.000	0.000	0.000	0.000
219	A	223	TYR	0	0.035	-0.022	51.083	0.001	0.001	0.000	0.000	0.000
220	A	224	ASP	-1	-0.872	-0.943	49.812	-0.006	-0.006	0.000	0.000	0.000
221	A	225	ASN	0	-0.031	-0.017	44.293	0.001	0.001	0.000	0.000	0.000
222	A	226	HIS	0	-0.045	-0.024	44.784	-0.001	-0.001	0.000	0.000	0.000
223	A	227	VAL	0	0.031	0.036	46.854	-0.001	-0.001	0.000	0.000	0.000
224	A	228	HIS	0	-0.020	-0.015	41.665	0.000	0.000	0.000	0.000	0.000
225	A	229	VAL	0	0.014	0.015	42.162	0.000	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.026	0.012	44.354	-0.001	-0.001	0.000	0.000	0.000
227	A	231	ARG	1	0.879	0.931	47.303	0.005	0.005	0.000	0.000	0.000
228	A	232	SER	0	-0.083	-0.042	43.283	0.000	0.000	0.000	0.000	0.000
229	A	233	LEU	0	-0.010	0.012	43.277	-0.001	-0.001	0.000	0.000	0.000
230	A	234	LYS	1	0.999	1.005	43.794	0.018	0.018	0.000	0.000	0.000
231	A	235	VAL	0	0.049	0.032	46.035	-0.001	-0.001	0.000	0.000	0.000
232	A	236	GLY	0	0.012	0.003	48.309	0.000	0.000	0.000	0.000	0.000
233	A	237	SER	0	-0.097	-0.048	43.199	-0.002	-0.002	0.000	0.000	0.000
234	A	238	PHE	0	0.064	0.019	42.711	0.001	0.001	0.000	0.000	0.000
235	A	239	LEU	0	-0.008	-0.002	42.542	-0.001	-0.001	0.000	0.000	0.000
236	A	240	ARG	1	0.841	0.911	39.335	0.033	0.033	0.000	0.000	0.000
237	A	241	ILE	0	-0.021	-0.012	42.965	0.001	0.001	0.000	0.000	0.000
238	A	242	TYR	0	-0.066	-0.060	38.705	-0.001	-0.001	0.000	0.000	0.000
239	A	243	SER	0	-0.021	-0.026	44.449	0.002	0.002	0.000	0.000	0.000
240	A	244	LEU	0	0.008	0.021	47.133	0.002	0.002	0.000	0.000	0.000
241	A	245	HIS	0	-0.046	-0.034	49.947	0.000	0.000	0.000	0.000	0.000
242	A	246	THR	0	0.021	0.016	53.235	0.001	0.001	0.000	0.000	0.000
243	A	247	LYS	1	0.985	0.982	56.427	0.009	0.009	0.000	0.000	0.000
244	A	248	LEU	0	-0.014	0.011	59.774	0.000	0.000	0.000	0.000	0.000
245	A	249	GLN	0	-0.042	-0.016	63.106	0.001	0.001	0.000	0.000	0.000
246	A	250	SER	0	0.004	-0.018	65.718	0.000	0.000	0.000	0.000	0.000
247	A	251	MET	0	0.021	0.016	69.096	0.000	0.000	0.000	0.000	0.000
248	A	252	ASN	0	0.042	0.025	69.360	0.000	0.000	0.000	0.000	0.000
249	A	253	SER	0	0.032	-0.010	69.239	0.000	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-1.011	-0.992	71.008	-0.005	-0.005	0.000	0.000	0.000
251	A	255	ASN	0	-0.061	-0.027	73.695	0.000	0.000	0.000	0.000	0.000
252	A	256	GLN	0	0.036	0.019	74.483	0.000	0.000	0.000	0.000	0.000
253	A	257	THR	0	0.016	-0.001	73.588	0.000	0.000	0.000	0.000	0.000
254	A	258	MET	0	-0.088	-0.028	68.062	0.000	0.000	0.000	0.000	0.000
255	A	259	LEU	0	0.006	-0.003	67.939	0.000	0.000	0.000	0.000	0.000
256	A	260	SER	0	-0.014	0.006	64.962	0.000	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.003	0.005	58.691	0.000	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.846	-0.917	59.789	-0.009	-0.009	0.000	0.000	0.000
259	A	263	PHE	0	0.026	-0.001	54.283	-0.001	-0.001	0.000	0.000	0.000
260	A	264	HIS	0	-0.006	0.005	54.339	0.001	0.001	0.000	0.000	0.000
261	A	265	LEU	0	0.019	0.013	46.400	-0.001	-0.001	0.000	0.000	0.000
262	A	266	HIS	0	0.017	-0.015	50.731	0.000	0.000	0.000	0.000	0.000
263	A	267	GLY	0	0.131	0.089	49.107	-0.001	-0.001	0.000	0.000	0.000
264	A	268	GLY	0	-0.038	-0.002	46.507	0.000	0.000	0.000	0.000	0.000
265	A	269	THR	0	0.069	0.014	41.433	-0.001	-0.001	0.000	0.000	0.000
266	A	270	SER	0	-0.065	-0.043	42.750	-0.001	-0.001	0.000	0.000	0.000
267	A	271	TYR	0	0.025	-0.012	43.606	0.000	0.000	0.000	0.000	0.000
268	A	272	GLY	0	0.015	0.018	40.978	-0.001	-0.001	0.000	0.000	0.000
269	A	273	ARG	1	0.818	0.910	41.836	0.011	0.011	0.000	0.000	0.000
270	A	274	GLY	0	0.021	0.003	42.106	0.001	0.001	0.000	0.000	0.000
271	A	275	ILE	0	0.009	0.011	41.985	-0.001	-0.001	0.000	0.000	0.000
272	A	276	ARG	1	0.922	0.977	32.142	0.034	0.034	0.000	0.000	0.000
273	A	277	VAL	0	0.020	0.012	38.806	0.000	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.071	-0.037	37.946	-0.003	-0.003	0.000	0.000	0.000
275	A	279	PRO	0	-0.012	-0.001	34.709	0.001	0.001	0.000	0.000	0.000
276	A	280	GLU	-1	-0.811	-0.922	37.787	-0.033	-0.033	0.000	0.000	0.000
277	A	281	SER	0	-0.021	0.003	33.652	0.000	0.000	0.000	0.000	0.000
278	A	282	ASN	0	-0.035	-0.017	36.026	-0.003	-0.003	0.000	0.000	0.000
279	A	283	SER	0	0.136	0.053	37.580	0.001	0.001	0.000	0.000	0.000
280	A	284	ASP	-1	-0.763	-0.867	39.485	-0.038	-0.038	0.000	0.000	0.000
281	A	285	VAL	0	-0.048	-0.017	40.905	0.003	0.003	0.000	0.000	0.000
282	A	286	ASP	-1	-0.901	-0.945	40.683	-0.040	-0.040	0.000	0.000	0.000
283	A	287	GLN	0	-0.048	-0.022	43.770	0.000	0.000	0.000	0.000	0.000
284	A	288	LEU	0	-0.005	0.001	45.799	0.002	0.002	0.000	0.000	0.000
285	A	289	LYS	1	0.869	0.915	43.232	0.034	0.034	0.000	0.000	0.000
286	A	290	LYS	1	0.958	0.985	47.718	0.034	0.034	0.000	0.000	0.000
287	A	291	ASP	-1	-0.830	-0.907	50.483	-0.026	-0.026	0.000	0.000	0.000
288	A	292	LEU	0	-0.074	-0.042	49.690	0.001	0.001	0.000	0.000	0.000
289	A	293	GLU	-1	-0.964	-0.972	52.179	-0.025	-0.025	0.000	0.000	0.000
290	A	294	SER	0	-0.029	-0.014	54.266	0.001	0.001	0.000	0.000	0.000
291	A	295	ALA	0	-0.001	-0.009	56.191	0.001	0.001	0.000	0.000	0.000
292	A	296	ASN	0	-0.028	-0.029	55.188	0.002	0.002	0.000	0.000	0.000
293	A	297	LEU	0	-0.054	-0.007	58.136	0.001	0.001	0.000	0.000	0.000
294	A	298	THR	0	-0.097	-0.036	60.510	0.001	0.001	0.000	0.000	0.000
295	A	299	ALA	-1	-0.954	-0.967	61.384	-0.015	-0.015	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE )