FMO DATABASE

FMODB ID: ZVJMN

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4175444.677828
FMO2-HF: Nuclear repulsion	4059706.510092
FMO2-HF: Total energy	-115738.167736
FMO2-MP2: Total energy	-116077.634029

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.
1.093	3.343	-0.017	-1.1	-1.133	0.006

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 : 0.057 / q_NPA : 0.033

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	-0.005	-0.013	3.811	-0.666	1.584	-0.017	-1.100	-1.133	0.006
4	A	9	TYR	0	0.018	0.009	5.743	0.065	0.065	0.000	0.000	0.000	0.000
5	A	10	ILE	0	0.044	0.033	9.471	0.155	0.155	0.000	0.000	0.000	0.000
6	A	11	TYR	0	-0.014	-0.040	12.052	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	12	THR	0	-0.017	-0.011	15.600	0.010	0.010	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.046	0.030	18.520	0.013	0.013	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.035	0.000	21.791	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	15	ASN	0	0.009	0.007	24.758	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	16	GLN	0	-0.039	-0.030	20.727	0.019	0.019	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.007	0.019	21.793	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	18	LYS	1	0.907	0.948	23.311	0.228	0.228	0.000	0.000	0.000	0.000
14	A	19	GLY	0	0.015	0.014	24.146	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	20	GLY	0	-0.017	-0.009	24.753	0.000	0.000	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.018	-0.010	19.853	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	22	ILE	0	-0.002	-0.001	17.240	0.025	0.025	0.000	0.000	0.000	0.000
18	A	23	VAL	0	-0.005	-0.004	16.722	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	24	ASN	0	-0.028	-0.019	13.122	0.009	0.009	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.016	-0.006	16.894	0.017	0.017	0.000	0.000	0.000	0.000
21	A	26	TYR	0	0.021	-0.021	16.040	0.007	0.007	0.000	0.000	0.000	0.000
22	A	27	GLY	0	-0.003	0.006	20.693	0.008	0.008	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.000	0.006	24.436	0.001	0.001	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.011	-0.005	27.667	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.915	0.957	30.027	0.115	0.115	0.000	0.000	0.000	0.000
26	A	31	PHE	0	-0.001	-0.010	32.928	0.009	0.009	0.000	0.000	0.000	0.000
27	A	32	PHE	0	0.011	-0.002	32.309	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.876	0.962	34.059	0.109	0.109	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.034	0.023	33.921	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	35	PRO	0	-0.007	-0.016	31.180	0.002	0.002	0.000	0.000	0.000	0.000
31	A	36	TYR	0	-0.018	-0.009	33.854	0.010	0.010	0.000	0.000	0.000	0.000
32	A	37	LEU	0	0.043	0.028	35.973	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	38	SER	0	-0.041	-0.013	35.815	0.006	0.006	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.943	0.953	38.190	0.080	0.080	0.000	0.000	0.000	0.000
35	A	40	GLY	0	0.010	0.011	36.991	0.003	0.003	0.000	0.000	0.000	0.000
36	A	41	THR	0	0.012	0.005	32.501	0.005	0.005	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.932	-0.948	30.295	-0.150	-0.150	0.000	0.000	0.000	0.000
38	A	43	TYR	0	0.005	-0.007	31.924	0.010	0.010	0.000	0.000	0.000	0.000
39	A	44	CYS	0	-0.069	-0.041	31.835	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	45	SER	0	0.008	0.001	30.214	0.006	0.006	0.000	0.000	0.000	0.000
41	A	46	VAL	0	-0.018	-0.010	30.953	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	47	VAL	0	0.032	0.016	28.318	0.007	0.007	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.023	-0.012	29.960	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.014	-0.005	24.451	0.008	0.008	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.022	-0.016	28.275	0.004	0.004	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.691	-0.822	24.115	-0.193	-0.193	0.000	0.000	0.000	0.000
47	A	52	GLN	0	0.082	0.027	23.480	0.000	0.000	0.000	0.000	0.000	0.000
48	A	53	THR	0	-0.121	-0.066	25.257	0.011	0.011	0.000	0.000	0.000	0.000
49	A	54	ASN	0	0.013	-0.005	28.032	0.006	0.006	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.015	0.028	28.521	0.009	0.009	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.807	0.890	29.120	0.108	0.108	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.047	0.030	25.254	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	58	THR	0	0.009	0.002	29.355	0.000	0.000	0.000	0.000	0.000	0.000
54	A	59	CYS	0	-0.057	-0.009	26.783	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.010	-0.018	28.861	0.013	0.013	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.015	-0.017	25.100	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	62	PHE	0	0.039	-0.005	27.747	0.016	0.016	0.000	0.000	0.000	0.000
58	A	63	SER	0	0.000	-0.010	26.787	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.113	0.071	28.162	0.012	0.012	0.000	0.000	0.000	0.000
60	A	65	ASN	0	-0.079	-0.042	27.446	0.008	0.008	0.000	0.000	0.000	0.000
61	A	66	TYR	0	0.056	0.034	28.938	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.822	-0.930	27.549	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.036	0.017	24.718	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.058	-0.015	24.668	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	70	PRO	0	0.026	0.010	24.927	0.004	0.004	0.000	0.000	0.000	0.000
66	A	71	ILE	0	0.015	0.019	26.084	0.015	0.015	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.031	0.002	28.088	0.002	0.002	0.000	0.000	0.000	0.000
68	A	73	TYR	0	0.030	-0.003	30.181	0.006	0.006	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.913	0.946	32.709	0.083	0.083	0.000	0.000	0.000	0.000
70	A	75	ASN	0	0.041	0.014	32.622	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.020	0.002	31.861	0.006	0.006	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.743	-0.859	28.429	-0.117	-0.117	0.000	0.000	0.000	0.000
73	A	78	ILE	0	-0.030	-0.004	23.086	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	79	VAL	0	-0.026	-0.016	23.345	0.000	0.000	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.813	0.902	12.804	0.429	0.429	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.002	-0.032	19.695	0.008	0.008	0.000	0.000	0.000	0.000
77	A	82	HIS	0	0.024	0.021	12.472	0.007	0.007	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.886	0.938	12.109	0.729	0.729	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.045	0.029	17.738	0.046	0.046	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.911	0.962	20.647	0.204	0.204	0.000	0.000	0.000	0.000
81	A	86	ILE	0	0.013	0.013	22.320	0.028	0.028	0.000	0.000	0.000	0.000
82	A	87	GLN	0	-0.003	-0.015	24.756	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.027	0.014	28.012	0.004	0.004	0.000	0.000	0.000	0.000
84	A	89	TYR	0	0.001	-0.010	31.569	0.005	0.005	0.000	0.000	0.000	0.000
85	A	90	LYS	1	0.971	0.984	34.574	0.103	0.103	0.000	0.000	0.000	0.000
86	A	91	LYS	1	0.915	0.949	35.985	0.107	0.107	0.000	0.000	0.000	0.000
87	A	92	GLU	-1	-0.866	-0.918	34.670	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	93	THR	0	-0.007	0.002	28.038	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	94	GLN	0	-0.015	-0.001	29.698	0.002	0.002	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.041	0.015	26.255	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.051	-0.013	25.553	0.018	0.018	0.000	0.000	0.000	0.000
92	A	97	THR	0	0.062	0.047	23.871	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	98	SER	0	-0.026	-0.006	20.209	0.019	0.019	0.000	0.000	0.000	0.000
94	A	99	SER	0	0.055	0.010	19.520	0.010	0.010	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.011	0.003	17.289	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	101	PHE	0	-0.027	0.004	17.627	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.014	0.012	17.213	0.015	0.015	0.000	0.000	0.000	0.000
98	A	103	SER	0	0.003	0.001	19.275	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.007	0.025	16.680	0.010	0.010	0.000	0.000	0.000	0.000
100	A	105	THR	0	-0.025	-0.020	21.019	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	106	PHE	0	0.021	0.009	19.122	0.005	0.005	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.810	-0.913	25.397	-0.079	-0.079	0.000	0.000	0.000	0.000
103	A	108	GLY	0	0.036	0.004	27.401	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.038	-0.005	29.218	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	110	LEU	0	0.029	-0.004	28.852	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	111	GLY	0	-0.020	0.001	29.398	0.004	0.004	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.006	0.028	29.605	0.005	0.005	0.000	0.000	0.000	0.000
108	A	113	PRO	0	0.062	0.037	27.766	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	114	ILE	0	-0.022	-0.005	21.425	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	115	ILE	0	0.008	0.002	23.258	0.001	0.001	0.000	0.000	0.000	0.000
111	A	116	PRO	0	-0.042	-0.005	19.379	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	117	ARG	1	0.775	0.875	22.132	0.130	0.130	0.000	0.000	0.000	0.000
113	A	118	THR	0	-0.009	-0.040	19.521	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	119	SER	0	-0.004	-0.017	22.956	0.008	0.008	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.055	-0.022	18.198	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.978	0.995	19.141	0.110	0.110	0.000	0.000	0.000	0.000
117	A	122	TYR	0	0.006	-0.010	14.075	0.021	0.021	0.000	0.000	0.000	0.000
118	A	123	PHE	0	0.008	-0.006	13.834	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	124	ASN	0	0.004	0.008	8.407	0.076	0.076	0.000	0.000	0.000	0.000
120	A	125	PHE	0	0.068	0.018	11.823	0.007	0.007	0.000	0.000	0.000	0.000
121	A	126	THR	0	0.016	0.008	9.360	0.045	0.045	0.000	0.000	0.000	0.000
122	A	127	THR	0	0.080	0.043	12.755	0.013	0.013	0.000	0.000	0.000	0.000
123	A	128	GLU	-1	-0.852	-0.952	11.202	-0.150	-0.150	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.784	-0.833	13.582	-0.400	-0.400	0.000	0.000	0.000	0.000
125	A	130	HIS	0	-0.014	-0.007	15.980	0.027	0.027	0.000	0.000	0.000	0.000
126	A	131	LYS	1	0.954	0.985	15.312	0.125	0.125	0.000	0.000	0.000	0.000
127	A	132	MET	0	-0.025	-0.005	16.417	0.012	0.012	0.000	0.000	0.000	0.000
128	A	133	VAL	0	0.002	-0.003	19.235	0.010	0.010	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.896	-0.961	21.882	-0.077	-0.077	0.000	0.000	0.000	0.000
130	A	135	ALA	0	-0.005	-0.001	22.005	0.010	0.010	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.039	-0.025	22.469	0.007	0.007	0.000	0.000	0.000	0.000
132	A	137	ARG	1	0.768	0.866	25.353	0.106	0.106	0.000	0.000	0.000	0.000
133	A	138	VAL	0	0.021	0.016	27.176	0.007	0.007	0.000	0.000	0.000	0.000
134	A	139	TRP	0	0.010	0.023	27.913	0.003	0.003	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.044	0.006	29.385	0.005	0.005	0.000	0.000	0.000	0.000
136	A	141	SER	0	-0.100	-0.052	31.309	0.007	0.007	0.000	0.000	0.000	0.000
137	A	142	THR	0	0.028	0.010	33.311	0.006	0.006	0.000	0.000	0.000	0.000
138	A	143	HIS	0	-0.102	-0.039	32.347	0.003	0.003	0.000	0.000	0.000	0.000
139	A	144	MET	0	-0.090	-0.052	32.979	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	145	SER	0	0.033	0.031	35.941	0.005	0.005	0.000	0.000	0.000	0.000
141	A	146	PRO	0	-0.005	-0.007	36.805	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	147	SER	0	0.001	-0.030	35.212	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	148	TRP	0	0.027	0.013	33.698	0.002	0.002	0.000	0.000	0.000	0.000
144	A	149	THR	0	0.005	0.028	39.391	0.004	0.004	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.065	-0.025	40.848	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.027	-0.002	43.262	0.002	0.002	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.854	0.923	46.716	0.039	0.039	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.002	-0.019	49.129	0.000	0.000	0.000	0.000	0.000	0.000
149	A	154	CYS	0	-0.063	-0.036	51.910	0.001	0.001	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.882	-0.938	51.119	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	156	VAL	0	-0.083	-0.025	50.647	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.006	-0.012	52.419	0.002	0.002	0.000	0.000	0.000	0.000
153	A	158	PRO	0	-0.006	-0.019	55.010	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	159	MET	0	-0.028	-0.012	55.298	0.000	0.000	0.000	0.000	0.000	0.000
155	A	160	GLN	0	0.026	0.030	49.044	0.001	0.001	0.000	0.000	0.000	0.000
156	A	161	TYR	0	-0.023	-0.006	46.837	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	162	PHE	0	-0.006	-0.014	45.527	0.000	0.000	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.847	-0.925	40.286	-0.076	-0.076	0.000	0.000	0.000	0.000
159	A	164	LEU	0	0.001	0.013	43.468	0.002	0.002	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.003	0.010	40.961	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	166	CYS	0	-0.028	-0.005	43.154	0.003	0.003	0.000	0.000	0.000	0.000
162	A	167	GLN	0	0.045	0.018	43.874	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	168	LEU	0	-0.022	-0.007	45.530	0.001	0.001	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.012	-0.015	47.264	0.001	0.001	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.021	0.003	50.591	0.002	0.002	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.726	0.873	46.865	0.045	0.045	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.040	0.019	51.676	0.002	0.002	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.745	-0.836	52.144	-0.047	-0.047	0.000	0.000	0.000	0.000
169	A	174	VAL	0	-0.016	-0.015	54.953	0.001	0.001	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.801	-0.883	56.506	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	176	GLY	0	-0.032	0.004	53.941	0.000	0.000	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.031	-0.023	52.641	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	178	SER	0	-0.046	-0.057	52.409	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	179	PHE	0	-0.020	-0.018	49.365	0.001	0.001	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.022	0.021	51.752	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	181	LEU	0	-0.041	-0.017	46.600	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.902	0.950	50.776	0.035	0.035	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.015	-0.001	47.583	0.000	0.000	0.000	0.000	0.000	0.000
179	A	184	TRP	0	0.033	0.000	49.267	0.002	0.002	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.723	-0.869	47.692	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.027	0.025	49.147	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.064	-0.044	51.414	0.002	0.002	0.000	0.000	0.000	0.000
183	A	188	ARG	1	0.963	0.969	53.788	0.026	0.026	0.000	0.000	0.000	0.000
184	A	189	THR	0	0.006	-0.001	54.834	0.000	0.000	0.000	0.000	0.000	0.000
185	A	190	PRO	0	0.005	0.012	56.614	0.001	0.001	0.000	0.000	0.000	0.000
186	A	191	PHE	0	0.015	0.006	59.565	0.001	0.001	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.015	0.018	59.899	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	193	SER	0	0.018	0.010	57.286	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	194	TRP	0	-0.052	-0.010	55.539	0.002	0.002	0.000	0.000	0.000	0.000
190	A	195	ARG	1	0.795	0.862	57.331	0.032	0.032	0.000	0.000	0.000	0.000
191	A	196	VAL	0	0.013	0.017	57.119	0.001	0.001	0.000	0.000	0.000	0.000
192	A	197	LEU	0	0.013	0.005	60.243	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	ILE	0	-0.036	-0.012	57.449	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	199	GLN	0	-0.010	0.016	61.175	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	ASP	-1	-0.876	-0.967	62.102	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.071	-0.038	61.255	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	VAL	0	-0.014	-0.003	57.224	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	203	LEU	0	-0.024	-0.005	54.759	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	204	GLU	-1	-0.841	-0.900	50.006	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.055	-0.007	52.461	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	206	ASP	-1	-0.844	-0.898	53.348	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	207	LEU	0	0.048	0.010	55.306	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.007	-0.010	58.565	0.001	0.001	0.000	0.000	0.000	0.000
204	A	209	HIS	0	0.002	-0.014	52.983	0.002	0.002	0.000	0.000	0.000	0.000
205	A	210	ILE	0	-0.018	-0.016	54.353	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	HIS	0	-0.040	-0.018	57.355	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	ARG	1	0.895	0.952	57.456	0.024	0.024	0.000	0.000	0.000	0.000
208	A	213	LEU	0	-0.011	0.008	54.151	0.000	0.000	0.000	0.000	0.000	0.000
209	A	214	GLN	0	0.011	0.013	58.595	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	215	ASN	0	-0.025	-0.029	59.096	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.028	0.004	55.233	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.027	0.001	54.122	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	218	ILE	0	-0.003	-0.001	50.953	0.001	0.001	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.791	-0.882	53.774	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	220	ILE	0	-0.002	-0.003	48.753	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	221	LEU	0	0.016	0.024	52.080	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	VAL	0	-0.040	-0.023	47.279	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	223	TYR	0	0.045	-0.008	49.349	0.002	0.002	0.000	0.000	0.000	0.000
219	A	224	ASP	-1	-0.862	-0.947	48.286	-0.060	-0.060	0.000	0.000	0.000	0.000
220	A	225	ASN	0	-0.043	-0.015	43.392	0.001	0.001	0.000	0.000	0.000	0.000
221	A	226	HIS	0	-0.039	-0.023	42.932	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	227	VAL	0	0.016	0.026	45.296	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.011	-0.006	40.536	0.002	0.002	0.000	0.000	0.000	0.000
224	A	229	VAL	0	0.023	0.016	40.406	0.000	0.000	0.000	0.000	0.000	0.000
225	A	230	ALA	0	0.031	0.015	42.849	0.001	0.001	0.000	0.000	0.000	0.000
226	A	231	ARG	1	0.855	0.895	45.593	0.052	0.052	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.084	-0.043	41.763	0.001	0.001	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.018	0.006	41.413	0.000	0.000	0.000	0.000	0.000	0.000
229	A	234	LYS	1	0.993	0.995	41.799	0.046	0.046	0.000	0.000	0.000	0.000
230	A	235	VAL	0	0.038	0.026	44.122	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	GLY	0	0.003	-0.001	46.150	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	SER	0	-0.091	-0.044	40.850	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	238	PHE	0	0.063	0.021	39.968	0.002	0.002	0.000	0.000	0.000	0.000
234	A	239	LEU	0	-0.008	0.001	40.014	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.834	0.894	36.607	0.075	0.075	0.000	0.000	0.000	0.000
236	A	241	ILE	0	-0.034	-0.017	40.509	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	242	TYR	0	-0.057	-0.052	36.037	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	SER	0	-0.024	-0.031	41.978	0.002	0.002	0.000	0.000	0.000	0.000
239	A	244	LEU	0	0.011	0.023	44.672	0.001	0.001	0.000	0.000	0.000	0.000
240	A	245	HIS	0	-0.042	-0.030	47.512	0.001	0.001	0.000	0.000	0.000	0.000
241	A	246	THR	0	0.016	0.011	50.814	0.001	0.001	0.000	0.000	0.000	0.000
242	A	247	LYS	1	0.900	0.921	53.866	0.038	0.038	0.000	0.000	0.000	0.000
243	A	248	LEU	0	-0.009	0.010	57.283	0.001	0.001	0.000	0.000	0.000	0.000
244	A	249	GLN	0	-0.056	-0.022	60.481	0.000	0.000	0.000	0.000	0.000	0.000
245	A	250	SER	0	0.042	-0.008	63.288	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	MET	0	-0.013	-0.001	66.740	0.001	0.001	0.000	0.000	0.000	0.000
247	A	252	ASN	0	0.044	0.019	67.134	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	253	SER	0	0.025	-0.004	67.333	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-0.967	-0.968	69.027	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	255	ASN	0	-0.081	-0.041	71.625	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	GLN	0	0.020	0.018	72.285	0.000	0.000	0.000	0.000	0.000	0.000
252	A	257	THR	0	0.014	-0.006	71.259	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	258	MET	0	-0.081	-0.023	65.379	0.001	0.001	0.000	0.000	0.000	0.000
254	A	259	LEU	0	0.007	-0.002	65.202	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	260	SER	0	-0.004	0.012	62.414	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.009	0.003	55.723	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	262	GLU	-1	-0.797	-0.868	57.409	-0.038	-0.038	0.000	0.000	0.000	0.000
258	A	263	PHE	0	0.042	0.003	51.492	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	264	HIS	0	0.007	0.010	52.176	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	265	LEU	0	0.009	0.008	44.403	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	266	HIS	0	0.015	-0.009	48.666	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	GLY	0	0.112	0.078	47.247	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	268	GLY	0	-0.034	-0.012	44.933	0.000	0.000	0.000	0.000	0.000	0.000
264	A	269	THR	0	0.073	0.022	39.785	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	270	SER	0	-0.045	-0.030	40.761	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	271	TYR	0	0.018	-0.009	41.173	0.002	0.002	0.000	0.000	0.000	0.000
267	A	272	GLY	0	0.022	0.017	38.789	0.000	0.000	0.000	0.000	0.000	0.000
268	A	273	ARG	1	0.816	0.922	39.587	0.067	0.067	0.000	0.000	0.000	0.000
269	A	274	GLY	0	0.021	0.002	40.112	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.000	0.003	40.004	0.003	0.003	0.000	0.000	0.000	0.000
271	A	276	ARG	1	0.851	0.946	29.903	0.116	0.116	0.000	0.000	0.000	0.000
272	A	277	VAL	0	0.016	0.010	36.616	0.004	0.004	0.000	0.000	0.000	0.000
273	A	278	LEU	0	-0.045	-0.026	35.503	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	279	PRO	0	-0.015	-0.001	31.970	0.004	0.004	0.000	0.000	0.000	0.000
275	A	280	GLU	-1	-0.836	-0.945	35.101	-0.042	-0.042	0.000	0.000	0.000	0.000
276	A	281	SER	0	-0.027	-0.003	30.763	0.002	0.002	0.000	0.000	0.000	0.000
277	A	282	ASN	0	-0.042	-0.020	32.768	0.000	0.000	0.000	0.000	0.000	0.000
278	A	283	SER	0	0.099	0.041	34.195	0.004	0.004	0.000	0.000	0.000	0.000
279	A	284	ASP	-1	-0.764	-0.858	36.040	-0.065	-0.065	0.000	0.000	0.000	0.000
280	A	285	VAL	0	-0.030	-0.016	37.985	0.003	0.003	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.851	-0.921	37.611	-0.040	-0.040	0.000	0.000	0.000	0.000
282	A	287	GLN	0	-0.058	-0.021	40.420	0.001	0.001	0.000	0.000	0.000	0.000
283	A	288	LEU	0	-0.003	0.004	42.495	0.002	0.002	0.000	0.000	0.000	0.000
284	A	289	LYS	1	0.850	0.920	39.500	0.043	0.043	0.000	0.000	0.000	0.000
285	A	290	LYS	1	0.835	0.903	44.891	0.027	0.027	0.000	0.000	0.000	0.000
286	A	291	ASP	-1	-0.804	-0.883	47.130	-0.035	-0.035	0.000	0.000	0.000	0.000
287	A	292	LEU	0	-0.051	-0.030	46.968	0.001	0.001	0.000	0.000	0.000	0.000
288	A	293	GLU	-1	-0.848	-0.900	48.398	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	294	SER	0	-0.015	-0.010	51.060	0.002	0.002	0.000	0.000	0.000	0.000
290	A	295	ALA	0	0.005	-0.002	52.933	0.001	0.001	0.000	0.000	0.000	0.000
291	A	296	ASN	0	-0.033	-0.030	52.762	0.001	0.001	0.000	0.000	0.000	0.000
292	A	297	LEU	0	-0.047	-0.009	54.533	0.001	0.001	0.000	0.000	0.000	0.000
293	A	298	THR	0	-0.066	-0.014	57.319	0.002	0.002	0.000	0.000	0.000	0.000
294	A	299	ALA	0	-0.021	-0.005	58.351	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)