FMO DATABASE

FMODB ID: JM8Q9

Calculation Name: 3KJO-A-Xray313

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: 2021-09-06

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. 1.20200116

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	-4179616.64704
FMO2-HF: Nuclear repulsion	4063728.529805
FMO2-HF: Total energy	-115888.117235
FMO2-MP2: Total energy	-116228.022456

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.
1.718	2.471	-0.006	-0.376	-0.371	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 : 0.020 / 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	-0.037	-0.039	3.846	1.283	2.036	-0.006	-0.376	-0.371
4	A	8	ASN	0	0.007	0.016	7.063	0.138	0.138	0.000	0.000	0.000
5	A	9	TYR	0	0.021	0.014	9.552	0.151	0.151	0.000	0.000	0.000
6	A	10	ILE	0	0.048	0.036	12.915	0.000	0.000	0.000	0.000	0.000
7	A	11	TYR	0	-0.014	-0.048	15.344	0.022	0.022	0.000	0.000	0.000
8	A	12	THR	0	-0.035	-0.018	19.036	0.003	0.003	0.000	0.000	0.000
9	A	13	PRO	0	0.043	0.027	21.588	0.004	0.004	0.000	0.000	0.000
10	A	14	LEU	0	0.028	0.008	25.129	0.008	0.008	0.000	0.000	0.000
11	A	15	ASN	0	0.006	0.006	27.801	0.003	0.003	0.000	0.000	0.000
12	A	16	GLN	0	-0.061	-0.036	23.634	0.001	0.001	0.000	0.000	0.000
13	A	17	LEU	0	0.006	0.019	24.311	0.003	0.003	0.000	0.000	0.000
14	A	18	LYS	1	0.941	0.966	25.106	0.017	0.017	0.000	0.000	0.000
15	A	19	GLY	0	0.015	0.018	25.768	0.001	0.001	0.000	0.000	0.000
16	A	20	GLY	0	-0.027	-0.014	25.965	0.003	0.003	0.000	0.000	0.000
17	A	21	THR	0	-0.023	-0.016	21.314	0.005	0.005	0.000	0.000	0.000
18	A	22	ILE	0	0.003	0.006	18.553	-0.006	-0.006	0.000	0.000	0.000
19	A	23	VAL	0	-0.005	-0.003	18.635	-0.001	-0.001	0.000	0.000	0.000
20	A	24	ASN	0	-0.021	-0.007	15.111	0.018	0.018	0.000	0.000	0.000
21	A	25	VAL	0	-0.017	-0.009	19.354	-0.002	-0.002	0.000	0.000	0.000
22	A	26	TYR	0	0.018	-0.026	20.252	0.002	0.002	0.000	0.000	0.000
23	A	27	GLY	0	-0.008	0.002	24.438	0.006	0.006	0.000	0.000	0.000
24	A	28	VAL	0	0.003	0.011	28.215	-0.003	-0.003	0.000	0.000	0.000
25	A	29	VAL	0	-0.005	-0.003	31.337	0.004	0.004	0.000	0.000	0.000
26	A	30	LYS	1	0.933	0.972	33.379	0.034	0.034	0.000	0.000	0.000
27	A	31	PHE	0	-0.011	-0.015	35.938	0.002	0.002	0.000	0.000	0.000
28	A	32	PHE	0	0.009	-0.004	34.804	-0.002	-0.002	0.000	0.000	0.000
29	A	33	LYS	1	0.878	0.970	36.218	0.012	0.012	0.000	0.000	0.000
30	A	34	PRO	0	0.030	0.019	35.957	-0.001	-0.001	0.000	0.000	0.000
31	A	35	PRO	0	0.004	-0.010	33.027	0.002	0.002	0.000	0.000	0.000
32	A	36	TYR	0	-0.010	-0.003	35.499	0.001	0.001	0.000	0.000	0.000
33	A	37	LEU	0	0.049	0.030	37.272	0.001	0.001	0.000	0.000	0.000
34	A	38	SER	0	-0.040	-0.010	36.928	0.001	0.001	0.000	0.000	0.000
35	A	39	LYS	1	0.935	0.950	39.345	-0.001	-0.001	0.000	0.000	0.000
36	A	40	GLY	0	0.007	0.009	37.893	0.001	0.001	0.000	0.000	0.000
37	A	41	THR	0	-0.005	0.009	33.061	0.000	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.913	-0.952	31.668	0.012	0.012	0.000	0.000	0.000
39	A	43	TYR	0	0.001	-0.008	33.149	-0.001	-0.001	0.000	0.000	0.000
40	A	44	CYS	0	-0.057	-0.040	33.046	0.000	0.000	0.000	0.000	0.000
41	A	45	SER	0	-0.002	0.004	31.930	-0.003	-0.003	0.000	0.000	0.000
42	A	46	VAL	0	-0.018	-0.011	32.672	0.001	0.001	0.000	0.000	0.000
43	A	47	VAL	0	0.036	0.018	30.709	-0.002	-0.002	0.000	0.000	0.000
44	A	48	THR	0	-0.011	0.002	32.270	0.002	0.002	0.000	0.000	0.000
45	A	49	ILE	0	-0.001	0.001	27.616	-0.002	-0.002	0.000	0.000	0.000
46	A	50	VAL	0	-0.042	-0.026	31.813	0.005	0.005	0.000	0.000	0.000
47	A	51	ASP	-1	-0.705	-0.852	27.866	-0.063	-0.063	0.000	0.000	0.000
48	A	52	GLN	0	0.101	0.039	27.719	0.008	0.008	0.000	0.000	0.000
49	A	53	THR	0	-0.103	-0.039	28.760	0.005	0.005	0.000	0.000	0.000
50	A	54	ASN	0	-0.004	-0.014	31.823	0.004	0.004	0.000	0.000	0.000
51	A	55	VAL	0	-0.017	-0.003	31.642	0.005	0.005	0.000	0.000	0.000
52	A	56	LYS	1	0.870	0.925	32.439	0.029	0.029	0.000	0.000	0.000
53	A	57	LEU	0	0.047	0.028	27.731	0.003	0.003	0.000	0.000	0.000
54	A	58	THR	0	-0.010	-0.007	32.008	-0.002	-0.002	0.000	0.000	0.000
55	A	59	CYS	0	-0.058	-0.020	28.879	0.002	0.002	0.000	0.000	0.000
56	A	60	LEU	0	-0.021	-0.024	30.714	-0.001	-0.001	0.000	0.000	0.000
57	A	61	LEU	0	-0.003	-0.015	26.883	0.002	0.002	0.000	0.000	0.000
58	A	62	PHE	0	0.035	0.001	29.000	-0.001	-0.001	0.000	0.000	0.000
59	A	63	SER	0	0.020	-0.008	27.868	0.002	0.002	0.000	0.000	0.000
60	A	64	GLY	0	0.095	0.068	29.088	-0.001	-0.001	0.000	0.000	0.000
61	A	65	ASN	0	-0.056	-0.019	28.574	0.002	0.002	0.000	0.000	0.000
62	A	66	TYR	0	0.051	0.028	30.162	-0.004	-0.004	0.000	0.000	0.000
63	A	67	GLU	-1	-0.847	-0.957	29.016	-0.018	-0.018	0.000	0.000	0.000
64	A	68	ALA	0	-0.070	-0.006	25.780	-0.006	-0.006	0.000	0.000	0.000
65	A	69	LEU	0	-0.044	-0.016	26.181	-0.003	-0.003	0.000	0.000	0.000
66	A	70	PRO	0	0.002	-0.005	26.968	-0.004	-0.004	0.000	0.000	0.000
67	A	71	ILE	0	-0.020	0.005	28.179	0.005	0.005	0.000	0.000	0.000
68	A	72	ILE	0	-0.007	-0.002	30.591	-0.005	-0.005	0.000	0.000	0.000
69	A	73	TYR	0	0.014	-0.008	32.846	0.004	0.004	0.000	0.000	0.000
70	A	74	LYS	1	0.886	0.942	35.749	0.044	0.044	0.000	0.000	0.000
71	A	75	ASN	0	0.044	0.020	35.897	-0.003	-0.003	0.000	0.000	0.000
72	A	76	GLY	0	0.015	0.001	35.792	0.000	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.788	-0.893	31.773	-0.054	-0.054	0.000	0.000	0.000
74	A	78	ILE	0	-0.020	-0.005	26.998	0.002	0.002	0.000	0.000	0.000
75	A	79	VAL	0	-0.036	-0.018	26.536	-0.002	-0.002	0.000	0.000	0.000
76	A	80	ARG	1	0.805	0.879	17.254	0.177	0.177	0.000	0.000	0.000
77	A	81	PHE	0	-0.018	-0.030	22.293	0.006	0.006	0.000	0.000	0.000
78	A	82	HIS	0	0.025	0.021	15.721	-0.019	-0.019	0.000	0.000	0.000
79	A	83	ARG	1	0.895	0.957	13.922	0.068	0.068	0.000	0.000	0.000
80	A	84	LEU	0	0.035	0.024	19.121	0.008	0.008	0.000	0.000	0.000
81	A	85	LYS	1	0.953	0.988	22.289	-0.029	-0.029	0.000	0.000	0.000
82	A	86	ILE	0	0.015	0.018	24.047	-0.005	-0.005	0.000	0.000	0.000
83	A	87	GLN	0	-0.052	-0.045	26.399	0.011	0.011	0.000	0.000	0.000
84	A	88	VAL	0	0.027	0.014	29.508	-0.004	-0.004	0.000	0.000	0.000
85	A	89	TYR	0	0.003	-0.007	33.074	0.002	0.002	0.000	0.000	0.000
86	A	90	LYS	1	0.978	0.986	36.104	-0.002	-0.002	0.000	0.000	0.000
87	A	91	LYS	1	0.957	0.981	37.605	0.002	0.002	0.000	0.000	0.000
88	A	92	GLU	-1	-0.922	-0.959	36.664	-0.011	-0.011	0.000	0.000	0.000
89	A	93	THR	0	-0.012	0.003	30.139	0.003	0.003	0.000	0.000	0.000
90	A	94	GLN	0	0.011	0.005	31.442	0.000	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.034	0.013	27.950	0.002	0.002	0.000	0.000	0.000
92	A	96	ILE	0	-0.037	-0.005	27.062	0.000	0.000	0.000	0.000	0.000
93	A	97	THR	0	0.040	0.040	25.159	-0.002	-0.002	0.000	0.000	0.000
94	A	98	SER	0	-0.021	-0.007	21.135	0.009	0.009	0.000	0.000	0.000
95	A	99	SER	0	0.056	0.008	20.173	-0.010	-0.010	0.000	0.000	0.000
96	A	100	GLY	0	0.010	0.001	18.248	0.002	0.002	0.000	0.000	0.000
97	A	101	PHE	0	-0.029	-0.010	18.863	-0.016	-0.016	0.000	0.000	0.000
98	A	102	ALA	0	0.014	0.012	18.949	-0.001	-0.001	0.000	0.000	0.000
99	A	103	SER	0	-0.025	-0.011	21.034	-0.006	-0.006	0.000	0.000	0.000
100	A	104	LEU	0	0.003	0.016	19.887	-0.001	-0.001	0.000	0.000	0.000
101	A	105	THR	0	-0.021	-0.015	23.844	0.004	0.004	0.000	0.000	0.000
102	A	106	PHE	0	0.026	0.007	22.900	-0.004	-0.004	0.000	0.000	0.000
103	A	107	GLU	-1	-0.862	-0.935	29.025	-0.055	-0.055	0.000	0.000	0.000
104	A	108	GLY	0	0.047	0.007	31.579	-0.006	-0.006	0.000	0.000	0.000
105	A	109	THR	0	-0.020	0.004	33.457	-0.001	-0.001	0.000	0.000	0.000
106	A	110	LEU	0	0.032	-0.002	34.059	-0.004	-0.004	0.000	0.000	0.000
107	A	111	GLY	0	-0.022	-0.001	34.380	0.003	0.003	0.000	0.000	0.000
108	A	112	ALA	0	0.013	0.033	33.954	0.000	0.000	0.000	0.000	0.000
109	A	113	PRO	0	0.065	0.036	32.137	-0.008	-0.008	0.000	0.000	0.000
110	A	114	ILE	0	-0.016	0.000	25.916	0.002	0.002	0.000	0.000	0.000
111	A	115	ILE	0	0.005	0.003	27.220	-0.008	-0.008	0.000	0.000	0.000
112	A	116	PRO	0	-0.052	-0.007	22.950	0.007	0.007	0.000	0.000	0.000
113	A	117	ARG	1	0.878	0.951	25.455	0.063	0.063	0.000	0.000	0.000
114	A	118	THR	0	0.000	-0.032	22.193	0.002	0.002	0.000	0.000	0.000
115	A	119	SER	0	-0.009	0.001	25.271	-0.001	-0.001	0.000	0.000	0.000
116	A	120	SER	0	-0.044	-0.016	19.887	0.006	0.006	0.000	0.000	0.000
117	A	121	LYS	1	0.980	0.998	20.590	0.040	0.040	0.000	0.000	0.000
118	A	122	TYR	0	0.011	-0.007	15.604	-0.003	-0.003	0.000	0.000	0.000
119	A	123	PHE	0	-0.004	-0.013	16.077	0.008	0.008	0.000	0.000	0.000
120	A	124	ASN	0	0.003	0.008	11.592	0.017	0.017	0.000	0.000	0.000
121	A	125	PHE	0	0.073	0.032	14.940	0.038	0.038	0.000	0.000	0.000
122	A	126	THR	0	0.043	0.032	14.119	-0.015	-0.015	0.000	0.000	0.000
123	A	127	THR	0	0.055	0.025	17.391	0.040	0.040	0.000	0.000	0.000
124	A	128	GLU	-1	-0.885	-0.967	16.250	-0.305	-0.305	0.000	0.000	0.000
125	A	129	ASP	-1	-0.766	-0.833	18.009	-0.197	-0.197	0.000	0.000	0.000
126	A	130	HIS	0	-0.010	0.003	20.743	0.031	0.031	0.000	0.000	0.000
127	A	131	LYS	1	0.982	0.991	21.112	0.193	0.193	0.000	0.000	0.000
128	A	132	MET	0	-0.037	-0.009	21.019	0.016	0.016	0.000	0.000	0.000
129	A	133	VAL	0	0.005	0.001	24.178	0.015	0.015	0.000	0.000	0.000
130	A	134	GLU	-1	-0.909	-0.969	26.634	-0.107	-0.107	0.000	0.000	0.000
131	A	135	ALA	0	-0.016	-0.006	27.038	0.009	0.009	0.000	0.000	0.000
132	A	136	LEU	0	-0.037	-0.021	26.944	0.009	0.009	0.000	0.000	0.000
133	A	137	ARG	1	0.775	0.869	30.122	0.088	0.088	0.000	0.000	0.000
134	A	138	VAL	0	0.019	0.017	32.216	0.006	0.006	0.000	0.000	0.000
135	A	139	TRP	0	0.004	0.028	32.672	0.005	0.005	0.000	0.000	0.000
136	A	140	ALA	0	0.059	0.002	34.136	0.005	0.005	0.000	0.000	0.000
137	A	141	SER	0	-0.105	-0.061	35.978	0.004	0.004	0.000	0.000	0.000
138	A	142	THR	0	0.012	0.008	38.123	0.003	0.003	0.000	0.000	0.000
139	A	143	HIS	0	-0.101	-0.034	37.353	0.005	0.005	0.000	0.000	0.000
140	A	144	MET	0	-0.102	-0.056	36.878	0.002	0.002	0.000	0.000	0.000
141	A	145	SER	0	0.040	0.027	40.361	0.000	0.000	0.000	0.000	0.000
142	A	146	PRO	0	-0.013	-0.008	41.231	-0.001	-0.001	0.000	0.000	0.000
143	A	147	SER	0	0.002	-0.035	39.205	0.001	0.001	0.000	0.000	0.000
144	A	148	TRP	0	0.019	0.013	38.041	-0.002	-0.002	0.000	0.000	0.000
145	A	149	THR	0	0.006	0.034	43.378	0.001	0.001	0.000	0.000	0.000
146	A	150	LEU	0	-0.061	-0.029	44.159	0.000	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.027	-0.002	46.837	0.000	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.900	0.960	50.137	0.024	0.024	0.000	0.000	0.000
149	A	153	LEU	0	0.007	-0.020	52.420	0.001	0.001	0.000	0.000	0.000
150	A	154	CYS	0	-0.047	-0.019	54.948	0.001	0.001	0.000	0.000	0.000
151	A	155	ASP	-1	-0.928	-0.960	54.771	-0.020	-0.020	0.000	0.000	0.000
152	A	156	VAL	0	-0.085	-0.025	53.831	0.000	0.000	0.000	0.000	0.000
153	A	157	GLN	0	-0.009	-0.020	56.175	0.001	0.001	0.000	0.000	0.000
154	A	158	PRO	0	-0.013	-0.021	58.019	0.000	0.000	0.000	0.000	0.000
155	A	159	MET	0	-0.014	-0.004	57.902	0.001	0.001	0.000	0.000	0.000
156	A	160	GLN	0	0.039	0.033	52.528	0.000	0.000	0.000	0.000	0.000
157	A	161	TYR	0	-0.033	-0.010	49.467	0.000	0.000	0.000	0.000	0.000
158	A	162	PHE	0	-0.018	-0.019	48.501	-0.001	-0.001	0.000	0.000	0.000
159	A	163	ASP	-1	-0.846	-0.927	43.440	-0.023	-0.023	0.000	0.000	0.000
160	A	164	LEU	0	0.010	0.017	46.273	-0.001	-0.001	0.000	0.000	0.000
161	A	165	THR	0	-0.007	0.002	44.163	-0.001	-0.001	0.000	0.000	0.000
162	A	166	CYS	0	-0.026	-0.004	46.044	0.001	0.001	0.000	0.000	0.000
163	A	167	GLN	0	0.046	0.024	46.582	-0.001	-0.001	0.000	0.000	0.000
164	A	168	LEU	0	-0.034	-0.015	47.635	0.001	0.001	0.000	0.000	0.000
165	A	169	LEU	0	0.003	-0.009	49.641	0.000	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.015	0.006	52.934	0.001	0.001	0.000	0.000	0.000
167	A	171	LYS	1	0.769	0.900	48.189	0.009	0.009	0.000	0.000	0.000
168	A	172	ALA	0	0.050	0.023	53.542	0.000	0.000	0.000	0.000	0.000
169	A	173	GLU	-1	-0.772	-0.876	53.317	-0.005	-0.005	0.000	0.000	0.000
170	A	174	VAL	0	-0.018	-0.006	56.418	0.000	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.807	-0.898	57.920	-0.004	-0.004	0.000	0.000	0.000
172	A	176	GLY	0	-0.036	0.002	55.153	0.001	0.001	0.000	0.000	0.000
173	A	177	ALA	0	-0.040	-0.027	53.882	0.000	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.047	-0.048	53.912	-0.001	-0.001	0.000	0.000	0.000
175	A	179	PHE	0	-0.022	-0.017	51.329	0.000	0.000	0.000	0.000	0.000
176	A	180	LEU	0	0.033	0.025	53.545	-0.001	-0.001	0.000	0.000	0.000
177	A	181	LEU	0	-0.040	-0.020	48.500	0.000	0.000	0.000	0.000	0.000
178	A	182	LYS	1	0.882	0.943	52.851	0.010	0.010	0.000	0.000	0.000
179	A	183	VAL	0	0.009	-0.003	50.092	-0.001	-0.001	0.000	0.000	0.000
180	A	184	TRP	0	0.029	-0.009	51.925	0.001	0.001	0.000	0.000	0.000
181	A	185	ASP	-1	-0.737	-0.875	50.760	-0.021	-0.021	0.000	0.000	0.000
182	A	186	GLY	0	0.033	0.020	52.126	-0.001	-0.001	0.000	0.000	0.000
183	A	187	THR	0	-0.060	-0.036	54.565	0.000	0.000	0.000	0.000	0.000
184	A	188	ARG	1	0.979	0.975	56.935	0.015	0.015	0.000	0.000	0.000
185	A	189	THR	0	-0.011	-0.011	57.718	0.000	0.000	0.000	0.000	0.000
186	A	190	PRO	0	-0.001	0.009	59.768	0.000	0.000	0.000	0.000	0.000
187	A	191	PHE	0	0.019	0.008	62.490	0.001	0.001	0.000	0.000	0.000
188	A	192	PRO	0	0.011	0.017	62.704	0.000	0.000	0.000	0.000	0.000
189	A	193	SER	0	0.020	0.007	59.912	0.000	0.000	0.000	0.000	0.000
190	A	194	TRP	0	-0.042	-0.008	57.645	0.001	0.001	0.000	0.000	0.000
191	A	195	ARG	1	0.800	0.886	59.741	0.011	0.011	0.000	0.000	0.000
192	A	196	VAL	0	0.012	0.013	59.123	0.000	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.006	0.001	62.244	0.000	0.000	0.000	0.000	0.000
194	A	198	ILE	0	-0.032	-0.007	59.352	0.000	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.012	0.015	62.795	0.000	0.000	0.000	0.000	0.000
196	A	200	ASP	-1	-0.869	-0.972	63.774	-0.005	-0.005	0.000	0.000	0.000
197	A	201	LEU	0	-0.079	-0.037	62.884	0.000	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.015	-0.002	58.733	0.000	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.025	-0.016	56.830	0.000	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.915	-0.951	51.729	-0.009	-0.009	0.000	0.000	0.000
201	A	205	GLY	0	0.039	-0.013	54.465	-0.001	-0.001	0.000	0.000	0.000
202	A	206	ASP	-1	-0.860	-0.917	55.355	-0.012	-0.012	0.000	0.000	0.000
203	A	207	LEU	0	0.045	0.011	57.488	0.000	0.000	0.000	0.000	0.000
204	A	208	SER	0	-0.023	-0.013	60.734	0.000	0.000	0.000	0.000	0.000
205	A	209	HIS	0	-0.002	-0.013	55.105	0.000	0.000	0.000	0.000	0.000
206	A	210	ILE	0	-0.019	-0.018	56.690	0.000	0.000	0.000	0.000	0.000
207	A	211	HIS	0	-0.054	-0.027	59.802	0.000	0.000	0.000	0.000	0.000
208	A	212	ARG	1	0.963	0.985	59.852	0.013	0.013	0.000	0.000	0.000
209	A	213	LEU	0	0.022	0.030	56.923	0.000	0.000	0.000	0.000	0.000
210	A	214	GLN	0	0.009	0.010	61.340	-0.001	-0.001	0.000	0.000	0.000
211	A	215	ASN	0	-0.053	-0.053	61.761	0.000	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.011	0.014	58.152	0.000	0.000	0.000	0.000	0.000
213	A	217	THR	0	-0.034	-0.001	56.802	0.000	0.000	0.000	0.000	0.000
214	A	218	ILE	0	0.009	0.000	53.478	0.001	0.001	0.000	0.000	0.000
215	A	219	ASP	-1	-0.756	-0.864	56.201	-0.010	-0.010	0.000	0.000	0.000
216	A	220	ILE	0	-0.019	-0.008	50.991	0.000	0.000	0.000	0.000	0.000
217	A	221	LEU	0	0.030	0.028	54.138	0.000	0.000	0.000	0.000	0.000
218	A	222	VAL	0	-0.046	-0.025	49.127	0.000	0.000	0.000	0.000	0.000
219	A	223	TYR	0	0.031	-0.024	51.057	0.001	0.001	0.000	0.000	0.000
220	A	224	ASP	-1	-0.868	-0.940	49.788	-0.005	-0.005	0.000	0.000	0.000
221	A	225	ASN	0	-0.033	-0.018	44.269	0.001	0.001	0.000	0.000	0.000
222	A	226	HIS	0	-0.044	-0.025	44.758	-0.001	-0.001	0.000	0.000	0.000
223	A	227	VAL	0	0.033	0.036	46.828	-0.001	-0.001	0.000	0.000	0.000
224	A	228	HIS	0	-0.025	-0.016	41.638	0.000	0.000	0.000	0.000	0.000
225	A	229	VAL	0	0.015	0.016	42.134	0.000	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.033	0.016	44.325	-0.001	-0.001	0.000	0.000	0.000
227	A	231	ARG	1	0.883	0.934	47.275	0.003	0.003	0.000	0.000	0.000
228	A	232	SER	0	-0.088	-0.045	43.253	0.000	0.000	0.000	0.000	0.000
229	A	233	LEU	0	-0.011	0.009	43.247	-0.001	-0.001	0.000	0.000	0.000
230	A	234	LYS	1	1.000	1.005	43.762	0.016	0.016	0.000	0.000	0.000
231	A	235	VAL	0	0.047	0.032	46.004	-0.001	-0.001	0.000	0.000	0.000
232	A	236	GLY	0	0.011	0.002	48.277	0.000	0.000	0.000	0.000	0.000
233	A	237	SER	0	-0.095	-0.047	43.169	-0.002	-0.002	0.000	0.000	0.000
234	A	238	PHE	0	0.062	0.019	42.681	0.001	0.001	0.000	0.000	0.000
235	A	239	LEU	0	-0.004	0.000	42.512	0.000	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.840	0.909	39.310	0.031	0.031	0.000	0.000	0.000
237	A	241	ILE	0	-0.027	-0.013	42.938	0.001	0.001	0.000	0.000	0.000
238	A	242	TYR	0	-0.064	-0.061	38.679	-0.001	-0.001	0.000	0.000	0.000
239	A	243	SER	0	-0.018	-0.027	44.424	0.002	0.002	0.000	0.000	0.000
240	A	244	LEU	0	0.004	0.021	47.110	0.001	0.001	0.000	0.000	0.000
241	A	245	HIS	0	-0.044	-0.033	49.922	0.000	0.000	0.000	0.000	0.000
242	A	246	THR	0	0.023	0.016	53.211	0.001	0.001	0.000	0.000	0.000
243	A	247	LYS	1	0.982	0.982	56.402	0.008	0.008	0.000	0.000	0.000
244	A	248	LEU	0	-0.012	0.011	59.750	0.000	0.000	0.000	0.000	0.000
245	A	249	GLN	0	-0.046	-0.015	63.082	0.000	0.000	0.000	0.000	0.000
246	A	250	SER	0	0.005	-0.020	65.694	0.000	0.000	0.000	0.000	0.000
247	A	251	MET	0	0.018	0.013	69.072	0.000	0.000	0.000	0.000	0.000
248	A	252	ASN	0	0.035	0.024	69.336	0.000	0.000	0.000	0.000	0.000
249	A	253	SER	0	0.038	-0.008	69.213	0.000	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-1.007	-0.990	70.983	-0.005	-0.005	0.000	0.000	0.000
251	A	255	ASN	0	-0.063	-0.029	73.670	0.000	0.000	0.000	0.000	0.000
252	A	256	GLN	0	0.037	0.020	74.458	0.000	0.000	0.000	0.000	0.000
253	A	257	THR	0	0.022	0.004	73.562	0.000	0.000	0.000	0.000	0.000
254	A	258	MET	0	-0.092	-0.033	68.037	0.000	0.000	0.000	0.000	0.000
255	A	259	LEU	0	0.003	-0.004	67.914	0.000	0.000	0.000	0.000	0.000
256	A	260	SER	0	-0.011	0.010	64.942	0.000	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.006	0.002	58.667	0.000	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.846	-0.916	59.763	-0.008	-0.008	0.000	0.000	0.000
259	A	263	PHE	0	0.032	0.000	54.259	-0.001	-0.001	0.000	0.000	0.000
260	A	264	HIS	0	-0.005	0.007	54.314	0.001	0.001	0.000	0.000	0.000
261	A	265	LEU	0	0.018	0.014	46.374	-0.001	-0.001	0.000	0.000	0.000
262	A	266	HIS	0	0.013	-0.016	50.706	0.000	0.000	0.000	0.000	0.000
263	A	267	GLY	0	0.126	0.087	49.083	-0.001	-0.001	0.000	0.000	0.000
264	A	268	GLY	0	-0.042	-0.008	46.485	0.000	0.000	0.000	0.000	0.000
265	A	269	THR	0	0.070	0.017	41.411	-0.001	-0.001	0.000	0.000	0.000
266	A	270	SER	0	-0.062	-0.040	42.729	-0.001	-0.001	0.000	0.000	0.000
267	A	271	TYR	0	0.024	-0.011	43.586	0.000	0.000	0.000	0.000	0.000
268	A	272	GLY	0	0.015	0.018	40.956	-0.001	-0.001	0.000	0.000	0.000
269	A	273	ARG	1	0.814	0.907	41.813	0.010	0.010	0.000	0.000	0.000
270	A	274	GLY	0	0.023	0.005	42.081	0.001	0.001	0.000	0.000	0.000
271	A	275	ILE	0	0.012	0.010	41.958	-0.001	-0.001	0.000	0.000	0.000
272	A	276	ARG	1	0.926	0.979	32.113	0.031	0.031	0.000	0.000	0.000
273	A	277	VAL	0	0.018	0.012	38.776	0.000	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.069	-0.037	37.917	-0.002	-0.002	0.000	0.000	0.000
275	A	279	PRO	0	-0.017	-0.003	34.680	0.001	0.001	0.000	0.000	0.000
276	A	280	GLU	-1	-0.809	-0.922	37.757	-0.031	-0.031	0.000	0.000	0.000
277	A	281	SER	0	-0.021	0.004	33.622	0.000	0.000	0.000	0.000	0.000
278	A	282	ASN	0	-0.037	-0.018	35.997	-0.003	-0.003	0.000	0.000	0.000
279	A	283	SER	0	0.136	0.054	37.552	0.001	0.001	0.000	0.000	0.000
280	A	284	ASP	-1	-0.789	-0.875	39.458	-0.037	-0.037	0.000	0.000	0.000
281	A	285	VAL	0	-0.048	-0.019	40.876	0.003	0.003	0.000	0.000	0.000
282	A	286	ASP	-1	-0.896	-0.942	40.654	-0.039	-0.039	0.000	0.000	0.000
283	A	287	GLN	0	-0.050	-0.023	43.741	0.000	0.000	0.000	0.000	0.000
284	A	288	LEU	0	-0.006	0.002	45.771	0.002	0.002	0.000	0.000	0.000
285	A	289	LYS	1	0.870	0.914	43.201	0.032	0.032	0.000	0.000	0.000
286	A	290	LYS	1	0.961	0.987	47.689	0.033	0.033	0.000	0.000	0.000
287	A	291	ASP	-1	-0.832	-0.909	50.455	-0.025	-0.025	0.000	0.000	0.000
288	A	292	LEU	0	-0.072	-0.042	49.661	0.001	0.001	0.000	0.000	0.000
289	A	293	GLU	-1	-0.967	-0.974	52.150	-0.023	-0.023	0.000	0.000	0.000
290	A	294	SER	0	-0.030	-0.015	54.236	0.001	0.001	0.000	0.000	0.000
291	A	295	ALA	0	-0.004	-0.010	56.163	0.001	0.001	0.000	0.000	0.000
292	A	296	ASN	0	-0.020	-0.026	55.159	0.002	0.002	0.000	0.000	0.000
293	A	297	LEU	0	-0.053	-0.005	58.107	0.001	0.001	0.000	0.000	0.000
294	A	298	THR	0	-0.100	-0.037	60.481	0.001	0.001	0.000	0.000	0.000
295	A	299	ALA	-1	-0.957	-0.969	61.355	-0.014	-0.014	0.000	0.000	0.000

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