FMO DATABASE

FMODB ID: YVZ12

Calculation Name: 2PT7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PT7

Chain ID: A

ChEMBL ID:

UniProt ID: Q7BK04

Base Structure: X-ray

Registration Date: 2023-09-21

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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4799169.344364
FMO2-HF: Nuclear repulsion	4669628.581126
FMO2-HF: Total energy	-129540.763239
FMO2-MP2: Total energy	-129915.459238

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:LEU)

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

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.
-15.205	-8.813	3.577	-4.33	-5.639	-0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.005

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	ALA	0	0.030	0.000	2.790	-4.147	-1.591	0.098	-1.228	-1.426	0.005
4	A	9	GLU	-1	-0.844	-0.922	2.173	-9.486	-7.274	3.367	-2.414	-3.165	-0.029
5	A	10	ASP	-1	-0.857	-0.912	3.288	-4.715	-3.173	0.113	-0.684	-0.971	-0.004
6	A	11	LYS	1	0.904	0.947	5.366	0.549	0.631	-0.001	-0.004	-0.077	0.000
7	A	12	LYS	1	0.816	0.890	5.725	1.786	1.786	0.000	0.000	0.000	0.000
8	A	13	PHE	0	0.027	0.011	7.877	0.200	0.200	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.034	0.024	9.571	0.169	0.169	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.846	-0.927	11.491	-0.162	-0.162	0.000	0.000	0.000	0.000
11	A	16	VAL	0	-0.026	-0.003	12.490	0.069	0.069	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.857	-0.923	12.307	-0.503	-0.503	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.829	0.895	15.179	0.297	0.297	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.032	0.029	17.381	0.041	0.041	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.001	-0.005	16.670	0.032	0.032	0.000	0.000	0.000	0.000
16	A	21	LYS	1	0.846	0.916	15.643	0.399	0.399	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.842	-0.895	21.193	-0.128	-0.128	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.025	-0.021	22.865	0.020	0.020	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.017	-0.005	23.995	0.015	0.015	0.000	0.000	0.000	0.000
20	A	25	LEU	0	0.023	0.006	24.935	0.015	0.015	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.022	0.025	26.747	0.019	0.019	0.000	0.000	0.000	0.000
22	A	27	PRO	0	0.012	0.016	29.321	0.012	0.012	0.000	0.000	0.000	0.000
23	A	28	LEU	0	0.016	0.016	31.228	0.008	0.008	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.844	0.896	25.600	0.140	0.140	0.000	0.000	0.000	0.000
25	A	30	HIS	0	-0.031	-0.017	31.099	0.011	0.011	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.012	0.006	34.904	0.006	0.006	0.000	0.000	0.000	0.000
27	A	32	THR	0	-0.029	-0.036	35.415	0.005	0.005	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.828	-0.886	36.346	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.833	-0.875	38.193	-0.062	-0.062	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.045	-0.017	40.818	0.004	0.004	0.000	0.000	0.000	0.000
31	A	36	PHE	0	0.013	-0.024	40.738	0.004	0.004	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.082	0.052	39.644	0.002	0.002	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.875	-0.928	40.623	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	39	PHE	0	-0.017	-0.025	43.606	0.002	0.002	0.000	0.000	0.000	0.000
35	A	40	LEU	0	-0.011	-0.016	37.667	0.002	0.002	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.811	0.896	38.457	0.048	0.048	0.000	0.000	0.000	0.000
37	A	42	MET	0	-0.072	-0.005	41.030	0.003	0.003	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.877	-0.936	42.943	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	44	ASN	0	-0.104	-0.057	43.773	0.000	0.000	0.000	0.000	0.000	0.000
40	A	45	ILE	0	0.001	0.017	42.178	0.001	0.001	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.067	-0.047	43.222	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.855	-0.937	43.507	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.002	0.008	42.128	0.002	0.002	0.000	0.000	0.000	0.000
44	A	49	CYS	0	-0.025	0.013	45.343	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	50	TYR	0	0.003	0.014	47.524	0.003	0.003	0.000	0.000	0.000	0.000
46	A	51	ASN	0	0.046	0.002	49.095	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.030	0.020	51.449	0.000	0.000	0.000	0.000	0.000	0.000
48	A	53	ASN	0	-0.008	-0.008	52.717	0.000	0.000	0.000	0.000	0.000	0.000
49	A	54	LYS	1	0.839	0.925	51.373	0.042	0.042	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.030	0.028	53.556	0.001	0.001	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.040	-0.012	47.220	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	57	TRP	0	-0.010	-0.015	50.109	0.003	0.003	0.000	0.000	0.000	0.000
53	A	58	VAL	0	0.020	0.009	46.892	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.009	0.025	48.139	0.002	0.002	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.891	0.922	47.661	0.020	0.020	0.000	0.000	0.000	0.000
56	A	61	ASN	0	0.003	-0.018	44.519	0.000	0.000	0.000	0.000	0.000	0.000
57	A	62	ASN	0	-0.044	-0.031	48.347	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	63	GLY	0	-0.003	0.006	51.392	0.001	0.001	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.853	-0.895	53.011	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	65	TRP	0	0.028	0.000	49.556	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	66	GLN	0	0.022	0.007	52.322	0.002	0.002	0.000	0.000	0.000	0.000
62	A	67	PRO	0	-0.015	0.005	52.436	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	68	PHE	0	0.017	-0.007	50.647	0.001	0.001	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.822	-0.884	52.833	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	70	VAL	0	0.030	0.018	49.265	0.000	0.000	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.875	0.902	52.121	0.027	0.027	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.875	-0.943	52.421	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.843	0.927	46.375	0.038	0.038	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.950	0.955	47.011	0.052	0.052	0.000	0.000	0.000	0.000
70	A	75	ALA	0	0.029	0.008	44.567	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	76	PHE	0	0.019	0.009	45.838	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.037	-0.011	48.303	0.001	0.001	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.111	0.056	47.899	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	79	SER	0	-0.012	-0.007	46.233	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.738	0.817	39.856	0.066	0.066	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.049	0.038	42.931	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	82	MET	0	0.011	0.005	43.489	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	83	HIS	0	-0.036	-0.005	36.792	0.000	0.000	0.000	0.000	0.000	0.000
79	A	84	PHE	0	0.103	0.046	38.361	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.066	0.038	38.513	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.982	0.989	38.484	0.071	0.071	0.000	0.000	0.000	0.000
82	A	87	CYS	0	-0.065	-0.009	34.638	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	88	CYS	0	0.010	0.004	34.107	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.012	0.010	34.930	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	90	SER	0	0.007	-0.015	32.729	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	91	PHE	0	-0.014	-0.001	27.470	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.833	0.931	29.162	0.113	0.113	0.000	0.000	0.000	0.000
88	A	93	LYS	1	0.891	0.945	26.140	0.173	0.173	0.000	0.000	0.000	0.000
89	A	94	LYS	1	0.918	0.967	32.418	0.093	0.093	0.000	0.000	0.000	0.000
90	A	95	THR	0	0.004	-0.006	36.190	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.026	-0.012	39.081	0.002	0.002	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.839	-0.914	42.091	-0.070	-0.070	0.000	0.000	0.000	0.000
93	A	98	ASN	0	-0.043	-0.039	45.312	0.000	0.000	0.000	0.000	0.000	0.000
94	A	99	TYR	0	-0.027	-0.018	47.893	0.002	0.002	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.885	-0.932	46.432	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.130	-0.070	42.992	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.048	0.029	44.625	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.028	-0.013	44.866	0.002	0.002	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.006	0.003	37.972	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	105	SER	0	-0.007	-0.017	39.740	0.003	0.003	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.073	-0.072	35.218	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.048	-0.028	32.626	0.000	0.000	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.037	0.022	33.971	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.022	-0.019	29.203	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	110	ASN	0	-0.079	-0.041	29.107	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	111	GLY	0	0.020	0.012	30.936	0.004	0.004	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.805	-0.896	32.018	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.857	0.930	35.801	0.055	0.055	0.000	0.000	0.000	0.000
109	A	114	VAL	0	0.017	0.005	37.264	0.004	0.004	0.000	0.000	0.000	0.000
110	A	115	GLN	0	0.029	0.046	39.775	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.012	-0.017	40.495	0.002	0.002	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.011	0.004	44.165	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	118	LEU	0	-0.018	-0.010	45.036	0.001	0.001	0.000	0.000	0.000	0.000
114	A	119	SER	0	0.043	0.054	48.990	0.001	0.001	0.000	0.000	0.000	0.000
115	A	120	PRO	0	0.043	0.003	50.779	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	121	VAL	0	-0.015	-0.014	50.335	0.002	0.002	0.000	0.000	0.000	0.000
117	A	122	THR	0	-0.077	-0.051	51.057	0.002	0.002	0.000	0.000	0.000	0.000
118	A	123	VAL	0	0.014	-0.001	53.878	0.000	0.000	0.000	0.000	0.000	0.000
119	A	124	ASN	0	0.035	0.029	56.051	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.851	-0.945	53.986	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-1.003	-0.992	53.070	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	127	THR	0	-0.053	-0.025	52.971	0.001	0.001	0.000	0.000	0.000	0.000
123	A	128	ILE	0	-0.029	-0.015	46.434	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	129	SER	0	-0.038	-0.007	48.769	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.017	-0.023	42.975	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	131	SER	0	0.017	-0.001	44.460	0.003	0.003	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.028	-0.012	39.365	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.920	0.976	39.230	0.049	0.049	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.059	-0.048	39.113	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	135	PRO	0	-0.002	-0.001	35.178	0.003	0.003	0.000	0.000	0.000	0.000
131	A	136	SER	0	-0.079	-0.049	38.012	0.004	0.004	0.000	0.000	0.000	0.000
132	A	137	LYS	1	1.000	1.000	36.951	0.036	0.036	0.000	0.000	0.000	0.000
133	A	138	THR	0	0.004	-0.010	37.599	0.001	0.001	0.000	0.000	0.000	0.000
134	A	139	THR	0	-0.021	-0.016	37.521	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.000	0.001	39.962	0.002	0.002	0.000	0.000	0.000	0.000
136	A	141	PRO	0	0.046	0.030	42.874	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	HIS	0	0.102	0.051	44.265	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.009	-0.014	46.631	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	144	PHE	0	0.046	0.033	47.511	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	145	PHE	0	-0.014	-0.019	45.258	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.836	-0.918	50.515	0.001	0.001	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.940	-0.964	51.143	0.002	0.002	0.000	0.000	0.000	0.000
143	A	148	GLN	0	-0.057	-0.024	52.279	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	149	GLY	0	-0.007	0.005	54.696	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	150	PHE	0	0.008	0.006	49.844	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	151	TYR	0	0.038	-0.012	49.821	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	ASN	0	-0.024	-0.011	56.099	0.001	0.001	0.000	0.000	0.000	0.000
148	A	153	LEU	0	-0.006	0.014	58.395	0.000	0.000	0.000	0.000	0.000	0.000
149	A	154	LEU	0	-0.004	0.006	55.756	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.883	-0.928	60.408	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.029	-0.027	59.713	0.001	0.001	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.917	0.967	57.164	0.002	0.002	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.840	-0.948	57.297	0.001	0.001	0.000	0.000	0.000	0.000
154	A	159	GLN	0	-0.051	-0.010	56.952	0.001	0.001	0.000	0.000	0.000	0.000
155	A	160	ALA	0	0.020	0.015	55.440	0.000	0.000	0.000	0.000	0.000	0.000
156	A	161	ILE	0	-0.010	-0.009	52.127	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	162	SER	0	-0.013	-0.020	51.773	0.001	0.001	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.013	0.022	51.993	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.013	-0.009	46.940	0.000	0.000	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.831	0.912	47.472	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.863	-0.937	47.163	0.005	0.005	0.000	0.000	0.000	0.000
162	A	167	GLY	0	-0.043	-0.024	48.187	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	ILE	0	-0.024	-0.014	42.337	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.041	0.037	43.136	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	ILE	0	-0.036	-0.009	43.686	0.001	0.001	0.000	0.000	0.000	0.000
166	A	171	GLY	0	-0.030	-0.013	42.577	0.000	0.000	0.000	0.000	0.000	0.000
167	A	172	LYS	1	0.873	0.924	43.370	0.005	0.005	0.000	0.000	0.000	0.000
168	A	173	ASN	0	-0.001	0.022	42.725	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	174	VAL	0	0.008	0.003	43.708	0.000	0.000	0.000	0.000	0.000	0.000
170	A	175	ILE	0	0.007	0.001	43.729	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	176	VAL	0	0.008	0.017	44.508	0.002	0.002	0.000	0.000	0.000	0.000
172	A	177	CYS	0	-0.049	-0.028	45.560	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	178	GLY	0	0.102	0.045	48.105	0.002	0.002	0.000	0.000	0.000	0.000
174	A	179	GLY	0	0.032	0.026	48.780	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.013	-0.005	45.369	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.037	0.029	46.294	0.001	0.001	0.000	0.000	0.000	0.000
177	A	182	SER	0	-0.007	-0.018	47.709	0.002	0.002	0.000	0.000	0.000	0.000
178	A	183	GLY	0	0.002	-0.002	45.390	0.002	0.002	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.833	0.922	43.105	0.036	0.036	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.058	0.014	38.035	0.002	0.002	0.000	0.000	0.000	0.000
181	A	186	THR	0	-0.042	-0.024	40.718	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	TYR	0	0.049	0.013	42.354	0.002	0.002	0.000	0.000	0.000	0.000
183	A	188	ILE	0	0.035	0.026	39.063	0.002	0.002	0.000	0.000	0.000	0.000
184	A	189	LYS	1	0.834	0.902	36.529	0.027	0.027	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.066	-0.024	39.647	0.003	0.003	0.000	0.000	0.000	0.000
186	A	191	ILE	0	0.039	0.015	42.618	0.003	0.003	0.000	0.000	0.000	0.000
187	A	192	MET	0	-0.038	-0.007	34.462	0.000	0.000	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.949	-0.972	39.307	0.008	0.008	0.000	0.000	0.000	0.000
189	A	194	PHE	0	-0.003	-0.006	41.263	0.002	0.002	0.000	0.000	0.000	0.000
190	A	195	ILE	0	-0.004	0.013	37.162	0.000	0.000	0.000	0.000	0.000	0.000
191	A	196	PRO	0	0.025	0.013	39.287	0.002	0.002	0.000	0.000	0.000	0.000
192	A	197	LYS	1	0.888	0.921	36.221	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	198	GLU	-1	-0.892	-0.935	34.630	0.029	0.029	0.000	0.000	0.000	0.000
194	A	199	GLU	-1	-0.828	-0.882	34.162	0.003	0.003	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.783	0.895	25.012	0.013	0.013	0.000	0.000	0.000	0.000
196	A	201	ILE	0	-0.006	0.003	31.034	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	202	ILE	0	-0.018	-0.020	27.219	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	203	SER	0	-0.038	-0.015	29.657	0.001	0.001	0.000	0.000	0.000	0.000
199	A	204	ILE	0	0.001	-0.002	29.538	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	205	GLU	-1	-0.780	-0.887	30.447	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	206	ASP	-1	-0.783	-0.871	30.481	-0.074	-0.074	0.000	0.000	0.000	0.000
202	A	207	THR	0	-0.016	-0.009	30.195	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.913	-0.947	27.681	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	209	GLU	-1	-0.793	-0.882	30.679	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	210	ILE	0	-0.029	-0.018	32.951	0.007	0.007	0.000	0.000	0.000	0.000
206	A	211	VAL	0	-0.041	-0.013	32.221	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	212	PHE	0	0.046	0.012	30.258	0.001	0.001	0.000	0.000	0.000	0.000
208	A	213	LYS	1	0.921	0.952	32.311	0.001	0.001	0.000	0.000	0.000	0.000
209	A	214	HIS	0	-0.016	0.004	35.066	0.007	0.007	0.000	0.000	0.000	0.000
210	A	215	HIS	0	-0.011	0.005	32.466	0.002	0.002	0.000	0.000	0.000	0.000
211	A	216	LYS	1	0.928	0.948	28.954	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	217	ASN	0	0.018	0.025	27.380	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	218	TYR	0	0.046	0.020	26.905	0.001	0.001	0.000	0.000	0.000	0.000
214	A	219	THR	0	-0.063	-0.038	23.169	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	GLN	0	0.005	0.005	25.332	0.003	0.003	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.041	-0.017	24.326	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	222	PHE	0	0.033	0.004	24.927	0.005	0.005	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.029	-0.016	26.380	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	224	GLY	0	0.017	-0.004	28.823	0.004	0.004	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.047	-0.021	27.919	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	226	ASN	0	-0.011	-0.016	26.426	0.015	0.015	0.000	0.000	0.000	0.000
222	A	227	ILE	0	-0.011	0.019	23.974	0.001	0.001	0.000	0.000	0.000	0.000
223	A	228	THR	0	0.050	0.003	27.860	0.008	0.008	0.000	0.000	0.000	0.000
224	A	229	SER	0	0.067	0.012	30.223	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	230	ALA	0	0.097	0.049	32.155	0.003	0.003	0.000	0.000	0.000	0.000
226	A	231	ASP	-1	-0.882	-0.924	27.750	-0.101	-0.101	0.000	0.000	0.000	0.000
227	A	232	CYS	0	-0.025	0.000	27.667	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	233	LEU	0	0.040	0.019	28.731	0.004	0.004	0.000	0.000	0.000	0.000
229	A	234	LYS	1	0.890	0.942	28.499	0.095	0.095	0.000	0.000	0.000	0.000
230	A	235	SER	0	-0.023	-0.019	24.873	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	CYS	0	-0.004	0.004	27.088	0.007	0.007	0.000	0.000	0.000	0.000
232	A	237	LEU	0	0.038	0.026	28.904	0.007	0.007	0.000	0.000	0.000	0.000
233	A	238	ARG	1	0.864	0.940	26.470	0.076	0.076	0.000	0.000	0.000	0.000
234	A	239	MET	0	-0.040	-0.003	23.223	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.956	0.974	26.679	0.005	0.005	0.000	0.000	0.000	0.000
236	A	241	PRO	0	0.020	0.020	29.622	0.006	0.006	0.000	0.000	0.000	0.000
237	A	242	ASP	-1	-0.820	-0.903	31.400	0.007	0.007	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.704	0.827	33.953	0.001	0.001	0.000	0.000	0.000	0.000
239	A	244	ILE	0	0.007	-0.001	33.186	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	245	ILE	0	0.002	-0.005	33.905	0.001	0.001	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.008	0.002	34.121	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	GLY	0	0.042	0.024	35.008	0.003	0.003	0.000	0.000	0.000	0.000
243	A	248	GLU	-1	-0.848	-0.921	36.604	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	249	LEU	0	-0.012	0.014	38.275	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	250	ARG	1	0.703	0.808	35.887	0.061	0.061	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.034	-0.044	39.834	0.000	0.000	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.091	0.052	38.700	0.001	0.001	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.798	-0.887	36.751	-0.056	-0.056	0.000	0.000	0.000	0.000
249	A	254	ALA	0	0.001	-0.005	38.554	0.002	0.002	0.000	0.000	0.000	0.000
250	A	255	TYR	0	0.045	0.014	41.638	0.002	0.002	0.000	0.000	0.000	0.000
251	A	256	ASP	-1	-0.863	-0.934	36.580	-0.056	-0.056	0.000	0.000	0.000	0.000
252	A	257	PHE	0	0.011	-0.011	38.512	0.001	0.001	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.016	0.015	39.631	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ASN	0	-0.009	-0.020	39.748	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	VAL	0	-0.031	0.009	36.210	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.022	-0.010	38.933	0.003	0.003	0.000	0.000	0.000	0.000
257	A	262	CYS	0	-0.029	-0.006	42.260	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	SER	0	-0.119	-0.063	38.569	0.001	0.001	0.000	0.000	0.000	0.000
259	A	264	GLY	0	-0.016	-0.005	40.037	0.001	0.001	0.000	0.000	0.000	0.000
260	A	265	HIS	0	-0.068	-0.018	34.832	0.001	0.001	0.000	0.000	0.000	0.000
261	A	266	LYS	1	0.900	0.951	39.678	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	GLY	0	0.000	-0.001	39.598	0.000	0.000	0.000	0.000	0.000	0.000
263	A	268	THR	0	-0.057	-0.038	38.223	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	269	LEU	0	0.019	0.007	38.757	0.002	0.002	0.000	0.000	0.000	0.000
265	A	270	THR	0	-0.012	-0.024	38.762	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	271	THR	0	-0.007	-0.006	40.744	0.003	0.003	0.000	0.000	0.000	0.000
267	A	272	LEU	0	0.029	0.010	42.174	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	273	HIS	0	-0.022	-0.005	43.743	0.002	0.002	0.000	0.000	0.000	0.000
269	A	274	ALA	0	0.005	-0.008	47.470	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	275	GLY	0	-0.001	-0.007	50.882	0.000	0.000	0.000	0.000	0.000	0.000
271	A	276	SER	0	0.002	-0.021	53.900	0.001	0.001	0.000	0.000	0.000	0.000
272	A	277	SER	0	-0.020	-0.063	52.950	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	278	GLU	-1	-0.829	-0.899	53.462	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	279	GLU	-1	-0.841	-0.905	53.771	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	280	ALA	0	-0.025	-0.017	49.492	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	281	PHE	0	0.046	0.022	49.737	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	282	ILE	0	0.040	0.028	51.210	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	283	ARG	1	0.916	0.975	45.730	0.036	0.036	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.016	-0.002	45.096	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	285	ALA	0	0.032	0.038	46.927	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	286	ASN	0	-0.035	-0.029	49.012	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	287	MET	0	-0.130	-0.032	44.087	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	288	SER	0	0.015	-0.013	44.196	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	289	SER	0	0.029	-0.001	45.149	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	290	SER	0	-0.084	-0.025	43.796	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	291	ASN	0	-0.014	-0.027	39.553	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	292	SER	0	-0.009	-0.009	39.777	0.002	0.002	0.000	0.000	0.000	0.000
288	A	293	ALA	0	0.003	0.003	42.057	0.002	0.002	0.000	0.000	0.000	0.000
289	A	294	ALA	0	0.019	0.006	43.810	0.002	0.002	0.000	0.000	0.000	0.000
290	A	295	ARG	1	0.846	0.924	43.743	0.052	0.052	0.000	0.000	0.000	0.000
291	A	296	ASN	0	-0.034	-0.009	48.146	0.001	0.001	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.025	0.003	47.643	0.002	0.002	0.000	0.000	0.000	0.000
293	A	298	LYS	1	0.969	0.993	51.579	0.022	0.022	0.000	0.000	0.000	0.000
294	A	299	PHE	0	0.064	0.024	52.912	0.000	0.000	0.000	0.000	0.000	0.000
295	A	300	GLU	-1	-0.831	-0.940	53.967	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	301	SER	0	-0.041	-0.026	53.440	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	LEU	0	-0.029	-0.010	48.055	0.000	0.000	0.000	0.000	0.000	0.000
298	A	303	ILE	0	-0.007	-0.001	50.610	0.000	0.000	0.000	0.000	0.000	0.000
299	A	304	GLU	-1	-0.906	-0.963	52.793	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	305	GLY	0	-0.009	0.010	50.245	0.001	0.001	0.000	0.000	0.000	0.000
301	A	306	PHE	0	0.000	-0.024	44.634	0.000	0.000	0.000	0.000	0.000	0.000
302	A	307	LYS	1	0.850	0.916	49.446	0.020	0.020	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.835	-0.900	51.457	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	309	LEU	0	-0.050	-0.016	45.842	0.001	0.001	0.000	0.000	0.000	0.000
305	A	310	ILE	0	-0.047	-0.017	45.596	0.000	0.000	0.000	0.000	0.000	0.000
306	A	311	ASP	-1	-0.810	-0.884	47.680	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	312	MET	0	-0.040	-0.030	48.647	0.001	0.001	0.000	0.000	0.000	0.000
308	A	313	ILE	0	-0.028	-0.008	48.548	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	314	VAL	0	0.010	0.015	48.878	0.001	0.001	0.000	0.000	0.000	0.000
310	A	315	HIS	1	0.819	0.887	49.691	0.017	0.017	0.000	0.000	0.000	0.000
311	A	316	ILE	0	-0.022	-0.006	47.968	0.001	0.001	0.000	0.000	0.000	0.000
312	A	317	ASN	0	0.021	0.013	52.073	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	318	HIS	0	0.010	-0.024	53.095	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	319	HIS	0	-0.041	-0.015	54.278	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	320	LYS	1	0.863	0.937	48.980	0.022	0.022	0.000	0.000	0.000	0.000
316	A	321	GLN	0	-0.003	-0.001	52.504	0.001	0.001	0.000	0.000	0.000	0.000
317	A	322	CYS	0	-0.083	-0.019	52.980	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.824	-0.899	54.529	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	324	GLU	-1	-0.779	-0.848	55.667	-0.015	-0.015	0.000	0.000	0.000	0.000
320	A	325	PHE	0	0.015	-0.011	51.355	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	326	TYR	0	0.005	0.015	52.500	0.001	0.001	0.000	0.000	0.000	0.000
322	A	327	ILE	0	0.006	-0.011	53.216	0.000	0.000	0.000	0.000	0.000	0.000
323	A	328	LYS	1	0.781	0.893	52.154	0.013	0.013	0.000	0.000	0.000	0.000

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