FMO DATABASE

FMODB ID: R8Z38

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	OptAll
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	-4184145.160143
FMO2-HF: Nuclear repulsion	4068406.466231
FMO2-HF: Total energy	-115738.693912
FMO2-MP2: Total energy	-116078.167207

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.
1.41	3.322	-0.011	-0.925	-0.976	0.005

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 : 0.071 / q_NPA : 0.038

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	0.007	0.000	3.877	-0.403	1.509	-0.011	-0.925	-0.976	0.005
4	A	9	TYR	0	0.006	0.000	5.880	0.111	0.111	0.000	0.000	0.000	0.000
5	A	10	ILE	0	0.059	0.040	9.619	0.176	0.176	0.000	0.000	0.000	0.000
6	A	11	TYR	0	-0.012	-0.026	11.999	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	12	THR	0	-0.029	-0.014	15.611	0.002	0.002	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.051	0.031	18.804	0.017	0.017	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.017	-0.005	21.977	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	15	ASN	0	0.028	0.008	25.085	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	16	GLN	0	-0.011	-0.015	20.402	0.016	0.016	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.022	0.013	21.697	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	18	LYS	1	0.877	0.936	23.644	0.240	0.240	0.000	0.000	0.000	0.000
14	A	19	GLY	0	0.010	0.014	24.435	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	20	GLY	0	-0.013	-0.003	25.100	0.003	0.003	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.027	-0.014	20.176	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	22	ILE	0	-0.001	-0.011	17.316	0.025	0.025	0.000	0.000	0.000	0.000
18	A	23	VAL	0	-0.006	0.009	16.673	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	24	ASN	0	-0.029	-0.019	12.899	0.025	0.025	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.011	-0.008	16.754	0.012	0.012	0.000	0.000	0.000	0.000
21	A	26	TYR	0	0.023	-0.032	15.897	0.009	0.009	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.004	0.007	20.799	0.008	0.008	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.011	0.008	24.516	0.001	0.001	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.011	-0.012	27.793	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.910	0.946	30.001	0.120	0.120	0.000	0.000	0.000	0.000
26	A	31	PHE	0	0.004	-0.002	32.912	0.009	0.009	0.000	0.000	0.000	0.000
27	A	32	PHE	0	-0.002	-0.009	32.165	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.861	0.952	33.829	0.108	0.108	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.043	0.034	33.673	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	35	PRO	0	-0.021	-0.020	31.062	0.002	0.002	0.000	0.000	0.000	0.000
31	A	36	TYR	0	0.006	-0.008	33.776	0.009	0.009	0.000	0.000	0.000	0.000
32	A	37	LEU	0	0.029	0.018	35.881	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	38	SER	0	-0.062	-0.037	35.727	0.004	0.004	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.947	0.952	37.891	0.078	0.078	0.000	0.000	0.000	0.000
35	A	40	GLY	0	0.036	0.018	36.883	0.003	0.003	0.000	0.000	0.000	0.000
36	A	41	THR	0	-0.021	-0.009	32.451	0.004	0.004	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.902	-0.932	30.131	-0.139	-0.139	0.000	0.000	0.000	0.000
38	A	43	TYR	0	0.005	0.006	31.863	0.009	0.009	0.000	0.000	0.000	0.000
39	A	44	CYS	0	-0.045	-0.014	31.715	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	45	SER	0	0.009	0.000	30.176	0.005	0.005	0.000	0.000	0.000	0.000
41	A	46	VAL	0	-0.017	-0.014	31.253	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	47	VAL	0	0.026	0.015	28.089	0.007	0.007	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.027	-0.018	29.669	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.022	-0.005	24.531	0.008	0.008	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.026	-0.020	28.208	0.006	0.006	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.689	-0.819	24.231	-0.209	-0.209	0.000	0.000	0.000	0.000
47	A	52	GLN	0	0.039	0.008	23.616	0.001	0.001	0.000	0.000	0.000	0.000
48	A	53	THR	0	-0.097	-0.060	25.237	0.011	0.011	0.000	0.000	0.000	0.000
49	A	54	ASN	0	0.013	0.002	28.017	0.007	0.007	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.022	0.027	28.491	0.010	0.010	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.812	0.892	29.548	0.122	0.122	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.038	0.020	25.176	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	58	THR	0	0.013	0.009	29.162	0.000	0.000	0.000	0.000	0.000	0.000
54	A	59	CYS	0	-0.053	-0.003	26.535	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.001	-0.012	28.566	0.014	0.014	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.021	-0.017	25.117	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	62	PHE	0	0.035	-0.009	27.712	0.016	0.016	0.000	0.000	0.000	0.000
58	A	63	SER	0	0.018	-0.005	26.751	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.081	0.051	28.448	0.010	0.010	0.000	0.000	0.000	0.000
60	A	65	ASN	0	-0.072	-0.038	27.201	0.007	0.007	0.000	0.000	0.000	0.000
61	A	66	TYR	0	0.053	0.031	28.584	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.819	-0.917	27.146	-0.115	-0.115	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.024	0.025	24.177	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.052	-0.014	24.420	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	70	PRO	0	0.039	0.017	24.706	0.008	0.008	0.000	0.000	0.000	0.000
66	A	71	ILE	0	0.026	0.044	25.607	0.014	0.014	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.041	-0.006	27.755	0.004	0.004	0.000	0.000	0.000	0.000
68	A	73	TYR	0	0.033	0.007	29.858	0.004	0.004	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.845	0.931	32.656	0.086	0.086	0.000	0.000	0.000	0.000
70	A	75	ASN	0	0.043	0.013	32.653	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.025	0.005	31.886	0.006	0.006	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.733	-0.842	28.427	-0.113	-0.113	0.000	0.000	0.000	0.000
73	A	78	ILE	0	-0.044	-0.009	23.238	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	79	VAL	0	-0.030	-0.014	23.326	0.002	0.002	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.831	0.908	12.483	0.457	0.457	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.008	-0.024	19.625	0.010	0.010	0.000	0.000	0.000	0.000
77	A	82	HIS	0	0.029	0.012	12.499	0.024	0.024	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.903	0.941	11.703	0.713	0.713	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.009	0.021	17.420	0.048	0.048	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.928	0.968	20.623	0.195	0.195	0.000	0.000	0.000	0.000
81	A	86	ILE	0	0.009	0.010	22.388	0.024	0.024	0.000	0.000	0.000	0.000
82	A	87	GLN	0	-0.010	-0.020	24.797	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.026	0.006	28.078	0.002	0.002	0.000	0.000	0.000	0.000
84	A	89	TYR	0	0.013	0.003	31.689	0.006	0.006	0.000	0.000	0.000	0.000
85	A	90	LYS	1	0.922	0.958	34.874	0.102	0.102	0.000	0.000	0.000	0.000
86	A	91	LYS	1	0.908	0.946	36.650	0.113	0.113	0.000	0.000	0.000	0.000
87	A	92	GLU	-1	-0.812	-0.878	34.879	-0.121	-0.121	0.000	0.000	0.000	0.000
88	A	93	THR	0	-0.008	-0.014	28.214	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	94	GLN	0	-0.008	0.005	29.712	0.003	0.003	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.051	0.023	26.017	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.066	-0.027	25.401	0.019	0.019	0.000	0.000	0.000	0.000
92	A	97	THR	0	0.056	0.041	23.756	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	98	SER	0	-0.017	-0.010	20.365	0.017	0.017	0.000	0.000	0.000	0.000
94	A	99	SER	0	0.035	0.010	19.348	0.011	0.011	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.033	0.024	17.287	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	101	PHE	0	-0.025	-0.008	17.295	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.009	0.013	16.961	0.019	0.019	0.000	0.000	0.000	0.000
98	A	103	SER	0	0.002	-0.003	19.121	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.022	0.020	16.409	0.014	0.014	0.000	0.000	0.000	0.000
100	A	105	THR	0	-0.009	-0.012	20.740	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	106	PHE	0	0.004	0.011	19.149	0.005	0.005	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.737	-0.847	25.386	-0.079	-0.079	0.000	0.000	0.000	0.000
103	A	108	GLY	0	0.027	0.001	27.522	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.016	0.002	28.876	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	110	LEU	0	0.020	-0.006	28.746	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	111	GLY	0	-0.012	0.000	29.557	0.004	0.004	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.022	0.028	29.516	0.005	0.005	0.000	0.000	0.000	0.000
108	A	113	PRO	0	0.050	0.023	27.395	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	114	ILE	0	-0.024	0.007	20.945	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	115	ILE	0	0.021	0.005	22.970	0.003	0.003	0.000	0.000	0.000	0.000
111	A	116	PRO	0	-0.032	-0.008	19.078	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	117	ARG	1	0.788	0.867	21.659	0.122	0.122	0.000	0.000	0.000	0.000
113	A	118	THR	0	-0.016	-0.037	19.440	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	119	SER	0	0.000	-0.022	22.814	0.011	0.011	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.058	-0.033	17.731	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.969	0.988	19.107	0.068	0.068	0.000	0.000	0.000	0.000
117	A	122	TYR	0	0.008	-0.007	13.992	0.028	0.028	0.000	0.000	0.000	0.000
118	A	123	PHE	0	0.000	-0.005	13.454	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	124	ASN	0	0.024	0.021	7.924	0.078	0.078	0.000	0.000	0.000	0.000
120	A	125	PHE	0	0.049	0.011	11.190	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	126	THR	0	0.013	-0.004	9.485	0.040	0.040	0.000	0.000	0.000	0.000
122	A	127	THR	0	0.078	0.037	12.623	0.025	0.025	0.000	0.000	0.000	0.000
123	A	128	GLU	-1	-0.819	-0.906	11.579	-0.203	-0.203	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.767	-0.821	13.452	-0.424	-0.424	0.000	0.000	0.000	0.000
125	A	130	HIS	0	-0.028	-0.009	15.950	0.033	0.033	0.000	0.000	0.000	0.000
126	A	131	LYS	1	0.931	0.950	15.023	0.174	0.174	0.000	0.000	0.000	0.000
127	A	132	MET	0	-0.025	-0.002	16.556	0.011	0.011	0.000	0.000	0.000	0.000
128	A	133	VAL	0	-0.002	-0.005	19.316	0.012	0.012	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.894	-0.960	21.844	-0.096	-0.096	0.000	0.000	0.000	0.000
130	A	135	ALA	0	0.019	0.007	22.014	0.011	0.011	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.042	-0.018	22.221	0.007	0.007	0.000	0.000	0.000	0.000
132	A	137	ARG	1	0.771	0.869	25.274	0.113	0.113	0.000	0.000	0.000	0.000
133	A	138	VAL	0	0.016	0.008	27.108	0.008	0.008	0.000	0.000	0.000	0.000
134	A	139	TRP	0	0.014	0.021	27.695	0.004	0.004	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.032	0.001	29.241	0.006	0.006	0.000	0.000	0.000	0.000
136	A	141	SER	0	-0.086	-0.048	31.171	0.007	0.007	0.000	0.000	0.000	0.000
137	A	142	THR	0	0.022	0.013	33.478	0.007	0.007	0.000	0.000	0.000	0.000
138	A	143	HIS	0	-0.089	-0.037	32.303	0.002	0.002	0.000	0.000	0.000	0.000
139	A	144	MET	0	-0.098	-0.046	33.040	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	145	SER	0	0.027	0.031	35.949	0.004	0.004	0.000	0.000	0.000	0.000
141	A	146	PRO	0	0.011	0.014	36.371	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	147	SER	0	0.019	-0.012	34.679	0.002	0.002	0.000	0.000	0.000	0.000
143	A	148	TRP	0	0.009	-0.002	33.159	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.019	-0.010	38.821	0.004	0.004	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.038	-0.007	40.938	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.038	-0.007	43.377	0.002	0.002	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.847	0.918	46.894	0.039	0.039	0.000	0.000	0.000	0.000
148	A	153	LEU	0	-0.002	-0.019	49.196	0.000	0.000	0.000	0.000	0.000	0.000
149	A	154	CYS	0	-0.055	-0.036	51.801	0.001	0.001	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.838	-0.913	50.292	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	156	VAL	0	-0.106	-0.038	50.540	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	GLN	0	0.022	-0.001	51.902	0.002	0.002	0.000	0.000	0.000	0.000
153	A	158	PRO	0	0.004	-0.007	54.861	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	159	MET	0	-0.018	-0.005	55.216	0.001	0.001	0.000	0.000	0.000	0.000
155	A	160	GLN	0	0.016	0.026	48.733	0.001	0.001	0.000	0.000	0.000	0.000
156	A	161	TYR	0	-0.019	0.001	46.606	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	162	PHE	0	0.005	-0.005	45.164	0.000	0.000	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.843	-0.922	39.772	-0.077	-0.077	0.000	0.000	0.000	0.000
159	A	164	LEU	0	0.006	0.024	42.882	0.001	0.001	0.000	0.000	0.000	0.000
160	A	165	THR	0	0.005	0.008	40.701	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	166	CYS	0	-0.029	0.000	42.979	0.003	0.003	0.000	0.000	0.000	0.000
162	A	167	GLN	0	0.040	0.016	43.508	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	168	LEU	0	-0.009	-0.001	45.167	0.001	0.001	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.006	-0.006	47.013	0.001	0.001	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.029	-0.003	50.412	0.002	0.002	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.707	0.865	46.490	0.040	0.040	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.034	0.016	51.315	0.002	0.002	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.741	-0.839	52.218	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	174	VAL	0	-0.036	-0.017	54.824	0.001	0.001	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.797	-0.881	56.141	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	176	GLY	0	-0.030	0.002	53.403	0.000	0.000	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.021	-0.012	52.250	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	178	SER	0	-0.056	-0.062	52.228	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	179	PHE	0	-0.017	-0.016	49.014	0.001	0.001	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.010	0.020	51.507	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	181	LEU	0	-0.030	-0.011	46.038	0.000	0.000	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.889	0.939	50.343	0.032	0.032	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.001	-0.004	47.375	0.000	0.000	0.000	0.000	0.000	0.000
179	A	184	TRP	0	0.039	-0.001	48.872	0.002	0.002	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.712	-0.864	47.479	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.030	0.026	48.811	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.064	-0.051	51.379	0.001	0.001	0.000	0.000	0.000	0.000
183	A	188	ARG	1	0.931	0.960	53.657	0.024	0.024	0.000	0.000	0.000	0.000
184	A	189	THR	0	-0.008	-0.019	54.689	0.000	0.000	0.000	0.000	0.000	0.000
185	A	190	PRO	0	-0.019	0.008	56.263	0.001	0.001	0.000	0.000	0.000	0.000
186	A	191	PHE	0	0.016	0.007	59.287	0.001	0.001	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.028	0.021	59.667	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	193	SER	0	0.014	0.006	57.071	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	194	TRP	0	-0.042	-0.015	55.148	0.002	0.002	0.000	0.000	0.000	0.000
190	A	195	ARG	1	0.786	0.864	57.025	0.030	0.030	0.000	0.000	0.000	0.000
191	A	196	VAL	0	0.031	0.024	56.764	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.006	-0.003	59.867	0.001	0.001	0.000	0.000	0.000	0.000
193	A	198	ILE	0	-0.042	-0.014	57.095	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	199	GLN	0	-0.002	0.007	60.704	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	ASP	-1	-0.875	-0.964	61.450	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.060	-0.027	60.889	0.001	0.001	0.000	0.000	0.000	0.000
197	A	202	VAL	0	-0.009	0.001	56.777	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	203	LEU	0	-0.032	-0.004	54.342	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	204	GLU	-1	-0.842	-0.903	49.218	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.068	0.000	52.189	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	206	ASP	-1	-0.822	-0.875	53.148	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	207	LEU	0	0.044	0.007	55.214	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.022	-0.024	58.331	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	HIS	0	-0.001	0.006	52.836	0.001	0.001	0.000	0.000	0.000	0.000
205	A	210	ILE	0	-0.013	-0.015	54.113	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	HIS	0	-0.038	-0.010	57.034	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	ARG	1	0.875	0.917	56.871	0.021	0.021	0.000	0.000	0.000	0.000
208	A	213	LEU	0	0.010	0.016	53.531	0.000	0.000	0.000	0.000	0.000	0.000
209	A	214	GLN	0	0.012	0.016	58.018	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	215	ASN	0	-0.020	-0.010	58.411	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.020	0.002	54.734	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.048	-0.018	53.867	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	218	ILE	0	-0.005	-0.003	50.622	0.001	0.001	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.778	-0.873	53.473	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	220	ILE	0	0.003	0.000	48.395	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	221	LEU	0	0.018	0.028	51.470	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	VAL	0	-0.029	-0.020	46.968	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	223	TYR	0	0.048	-0.008	48.966	0.002	0.002	0.000	0.000	0.000	0.000
219	A	224	ASP	-1	-0.826	-0.928	48.014	-0.058	-0.058	0.000	0.000	0.000	0.000
220	A	225	ASN	0	-0.086	-0.043	43.143	0.001	0.001	0.000	0.000	0.000	0.000
221	A	226	HIS	0	-0.031	-0.018	42.803	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	227	VAL	0	-0.001	0.025	44.965	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.016	-0.011	40.603	0.003	0.003	0.000	0.000	0.000	0.000
224	A	229	VAL	0	0.024	0.017	40.146	0.001	0.001	0.000	0.000	0.000	0.000
225	A	230	ALA	0	0.025	0.016	42.619	0.001	0.001	0.000	0.000	0.000	0.000
226	A	231	ARG	1	0.861	0.895	45.411	0.046	0.046	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.083	-0.053	41.422	0.001	0.001	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.007	0.011	41.104	0.000	0.000	0.000	0.000	0.000	0.000
229	A	234	LYS	1	0.959	0.980	41.616	0.039	0.039	0.000	0.000	0.000	0.000
230	A	235	VAL	0	0.042	0.034	43.752	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	GLY	0	-0.001	-0.006	45.663	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	SER	0	-0.078	-0.037	40.584	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	238	PHE	0	0.065	0.027	39.654	0.001	0.001	0.000	0.000	0.000	0.000
234	A	239	LEU	0	-0.004	-0.010	39.812	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.791	0.864	36.363	0.073	0.073	0.000	0.000	0.000	0.000
236	A	241	ILE	0	-0.014	-0.010	40.222	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	242	TYR	0	-0.047	-0.044	35.731	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	SER	0	-0.027	-0.036	41.556	0.002	0.002	0.000	0.000	0.000	0.000
239	A	244	LEU	0	-0.008	0.012	44.181	0.001	0.001	0.000	0.000	0.000	0.000
240	A	245	HIS	0	-0.041	-0.032	47.052	0.001	0.001	0.000	0.000	0.000	0.000
241	A	246	THR	0	0.012	0.000	50.344	0.001	0.001	0.000	0.000	0.000	0.000
242	A	247	LYS	1	0.857	0.901	53.308	0.037	0.037	0.000	0.000	0.000	0.000
243	A	248	LEU	0	-0.009	0.002	56.822	0.001	0.001	0.000	0.000	0.000	0.000
244	A	249	GLN	0	-0.043	-0.013	60.079	0.000	0.000	0.000	0.000	0.000	0.000
245	A	250	SER	0	0.022	-0.008	62.979	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	MET	0	-0.011	0.013	66.574	0.001	0.001	0.000	0.000	0.000	0.000
247	A	252	ASN	0	0.018	0.002	66.874	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	253	SER	0	-0.006	-0.029	67.411	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-0.872	-0.905	68.969	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	255	ASN	0	-0.082	-0.046	71.590	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	GLN	0	0.005	0.008	72.347	0.001	0.001	0.000	0.000	0.000	0.000
252	A	257	THR	0	0.015	-0.014	71.122	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	258	MET	0	-0.087	-0.016	64.930	0.001	0.001	0.000	0.000	0.000	0.000
254	A	259	LEU	0	0.009	-0.017	65.045	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	260	SER	0	-0.025	0.001	62.072	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.003	-0.005	55.302	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	262	GLU	-1	-0.762	-0.853	57.106	-0.037	-0.037	0.000	0.000	0.000	0.000
258	A	263	PHE	0	0.018	-0.008	51.331	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	264	HIS	0	0.011	0.015	51.678	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	265	LEU	0	-0.023	-0.013	43.991	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	266	HIS	0	0.044	0.017	48.340	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	GLY	0	0.081	0.055	46.967	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	268	GLY	0	-0.037	-0.014	44.361	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	269	THR	0	0.059	0.026	39.566	0.000	0.000	0.000	0.000	0.000	0.000
265	A	270	SER	0	-0.031	-0.025	40.399	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	271	TYR	0	0.004	-0.006	41.272	0.002	0.002	0.000	0.000	0.000	0.000
267	A	272	GLY	0	0.059	0.029	38.663	0.001	0.001	0.000	0.000	0.000	0.000
268	A	273	ARG	1	0.811	0.920	39.552	0.065	0.065	0.000	0.000	0.000	0.000
269	A	274	GLY	0	0.052	0.013	39.908	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.012	0.003	39.667	0.002	0.002	0.000	0.000	0.000	0.000
271	A	276	ARG	1	0.784	0.888	29.423	0.112	0.112	0.000	0.000	0.000	0.000
272	A	277	VAL	0	0.039	0.025	36.330	0.003	0.003	0.000	0.000	0.000	0.000
273	A	278	LEU	0	-0.044	-0.020	35.269	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	279	PRO	0	-0.016	0.000	31.630	0.005	0.005	0.000	0.000	0.000	0.000
275	A	280	GLU	-1	-0.837	-0.938	34.757	-0.038	-0.038	0.000	0.000	0.000	0.000
276	A	281	SER	0	-0.006	0.006	30.352	0.002	0.002	0.000	0.000	0.000	0.000
277	A	282	ASN	0	-0.052	-0.022	32.074	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	283	SER	0	0.044	-0.003	33.383	0.005	0.005	0.000	0.000	0.000	0.000
279	A	284	ASP	-1	-0.767	-0.868	35.437	-0.067	-0.067	0.000	0.000	0.000	0.000
280	A	285	VAL	0	-0.040	-0.020	37.554	0.003	0.003	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.811	-0.905	37.937	-0.036	-0.036	0.000	0.000	0.000	0.000
282	A	287	GLN	0	-0.063	-0.027	40.213	0.001	0.001	0.000	0.000	0.000	0.000
283	A	288	LEU	0	0.002	0.012	42.298	0.002	0.002	0.000	0.000	0.000	0.000
284	A	289	LYS	1	0.813	0.890	39.129	0.039	0.039	0.000	0.000	0.000	0.000
285	A	290	LYS	1	0.818	0.888	44.739	0.025	0.025	0.000	0.000	0.000	0.000
286	A	291	ASP	-1	-0.797	-0.872	46.722	-0.035	-0.035	0.000	0.000	0.000	0.000
287	A	292	LEU	0	-0.043	-0.033	46.456	0.001	0.001	0.000	0.000	0.000	0.000
288	A	293	GLU	-1	-0.841	-0.895	48.157	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	294	SER	0	-0.013	-0.010	50.573	0.002	0.002	0.000	0.000	0.000	0.000
290	A	295	ALA	0	0.012	0.009	52.523	0.001	0.001	0.000	0.000	0.000	0.000
291	A	296	ASN	0	-0.020	-0.017	53.041	0.001	0.001	0.000	0.000	0.000	0.000
292	A	297	LEU	0	-0.026	-0.007	54.236	0.001	0.001	0.000	0.000	0.000	0.000
293	A	298	THR	0	-0.050	-0.001	57.100	0.001	0.001	0.000	0.000	0.000	0.000
294	A	299	ALA	0	-0.045	-0.018	57.729	0.000	0.000	0.000	0.000	0.000	0.000

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