FMO DATABASE

FMODB ID: Z6J7N

Calculation Name: 4K2N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K2N

Chain ID: A

ChEMBL ID:

UniProt ID: Q2W7Q6

Base Structure: X-ray

Registration Date: 2023-09-20

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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3370470.142106
FMO2-HF: Nuclear repulsion	3267375.856399
FMO2-HF: Total energy	-103094.285707
FMO2-MP2: Total energy	-103390.623741

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:-8:GLY)

Summations of interaction energy for fragment #1(A:-8:GLY)

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.
-1.75	0.988	0.452	-1.207	-1.982	-0.001

Interaction energy analysis for fragmet #1(A:-8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.014

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	-6	GLU	-1	-0.854	-0.928	2.637	-3.727	-1.987	0.437	-0.868	-1.309	-0.001
4	A	-5	ASN	0	0.057	0.018	3.279	0.485	1.335	0.017	-0.318	-0.549	0.000
5	A	-4	LEU	0	-0.054	-0.014	4.916	0.846	0.970	-0.001	-0.011	-0.111	0.000
6	A	-3	TYR	0	-0.058	-0.054	7.480	0.215	0.215	0.000	0.000	0.000	0.000
7	A	-2	PHE	0	-0.009	-0.001	8.000	0.142	0.142	0.000	0.000	0.000	0.000
8	A	-1	GLN	0	-0.026	-0.004	7.559	0.217	0.217	0.000	0.000	0.000	0.000
9	A	0	SER	0	-0.002	-0.011	9.666	0.095	0.095	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.004	0.004	11.197	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	2	SER	0	0.002	-0.006	15.154	0.016	0.016	0.000	0.000	0.000	0.000
12	A	3	ASP	-1	-0.919	-0.952	17.905	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	4	VAL	0	-0.056	-0.029	18.108	0.009	0.009	0.000	0.000	0.000	0.000
14	A	5	ILE	0	-0.043	-0.020	16.914	0.002	0.002	0.000	0.000	0.000	0.000
15	A	6	GLN	0	-0.007	-0.006	12.836	0.029	0.029	0.000	0.000	0.000	0.000
16	A	7	LEU	0	-0.028	-0.011	11.380	0.005	0.005	0.000	0.000	0.000	0.000
17	A	8	VAL	0	0.028	0.015	6.162	0.002	0.002	0.000	0.000	0.000	0.000
18	A	9	ARG	1	0.805	0.895	5.653	1.585	1.585	0.000	0.000	0.000	0.000
19	A	10	GLU	-1	-0.929	-0.956	4.686	-1.789	-1.765	-0.001	-0.010	-0.013	0.000
20	A	11	GLY	0	-0.005	-0.011	5.898	0.601	0.601	0.000	0.000	0.000	0.000
21	A	12	ALA	0	-0.021	-0.006	7.819	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	13	ILE	0	0.006	-0.002	9.839	0.160	0.160	0.000	0.000	0.000	0.000
23	A	14	ALA	0	0.043	0.029	9.357	-0.187	-0.187	0.000	0.000	0.000	0.000
24	A	15	THR	0	-0.001	-0.005	10.389	0.141	0.141	0.000	0.000	0.000	0.000
25	A	16	VAL	0	0.011	0.008	11.942	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	17	THR	0	-0.051	-0.025	13.450	0.045	0.045	0.000	0.000	0.000	0.000
27	A	18	LEU	0	-0.011	-0.012	15.974	0.006	0.006	0.000	0.000	0.000	0.000
28	A	19	ASN	0	-0.013	-0.021	17.495	0.026	0.026	0.000	0.000	0.000	0.000
29	A	20	ARG	1	0.860	0.923	19.663	0.029	0.029	0.000	0.000	0.000	0.000
30	A	21	PRO	0	0.028	0.018	21.040	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	22	ASP	-1	-0.928	-0.971	23.586	0.007	0.007	0.000	0.000	0.000	0.000
32	A	23	ARG	1	0.815	0.882	26.364	0.011	0.011	0.000	0.000	0.000	0.000
33	A	24	MET	0	-0.059	-0.025	26.091	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	25	ASN	0	-0.002	-0.006	21.678	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	26	ALA	0	0.005	0.007	24.794	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	27	LEU	0	0.041	0.015	24.804	0.000	0.000	0.000	0.000	0.000	0.000
37	A	28	ASN	0	0.038	0.016	26.669	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	29	LEU	0	0.007	-0.012	27.599	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	30	PRO	0	-0.037	-0.023	25.460	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	31	MET	0	0.014	0.034	22.143	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	32	TRP	0	-0.001	-0.006	23.427	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	33	ARG	1	0.952	0.969	24.983	0.063	0.063	0.000	0.000	0.000	0.000
43	A	34	GLY	0	0.098	0.056	21.141	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	35	LEU	0	-0.047	-0.029	19.931	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	36	ALA	0	0.000	-0.004	20.854	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	37	GLU	-1	-0.829	-0.901	19.711	-0.165	-0.165	0.000	0.000	0.000	0.000
47	A	38	ALA	0	0.002	0.007	16.221	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	39	PHE	0	0.032	-0.010	17.042	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	40	GLU	-1	-0.860	-0.893	19.336	-0.181	-0.181	0.000	0.000	0.000	0.000
50	A	41	THR	0	-0.032	-0.020	14.613	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	42	ILE	0	-0.007	-0.011	14.181	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	43	SER	0	-0.029	-0.032	16.277	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	44	ALA	0	-0.070	-0.017	18.830	0.020	0.020	0.000	0.000	0.000	0.000
54	A	45	ASP	-1	-0.741	-0.824	12.828	-0.732	-0.732	0.000	0.000	0.000	0.000
55	A	46	ARG	1	0.865	0.906	16.003	0.263	0.263	0.000	0.000	0.000	0.000
56	A	47	SER	0	-0.092	-0.059	12.034	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	48	ILE	0	-0.013	0.010	10.398	-0.064	-0.064	0.000	0.000	0.000	0.000
58	A	49	HIS	0	-0.096	-0.073	13.772	0.100	0.100	0.000	0.000	0.000	0.000
59	A	50	VAL	0	-0.038	-0.009	14.493	0.056	0.056	0.000	0.000	0.000	0.000
60	A	51	VAL	0	0.039	0.031	14.160	-0.075	-0.075	0.000	0.000	0.000	0.000
61	A	52	ILE	0	-0.023	-0.005	12.879	0.060	0.060	0.000	0.000	0.000	0.000
62	A	53	LEU	0	0.018	0.010	15.307	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	54	ARG	1	0.879	0.928	14.671	0.105	0.105	0.000	0.000	0.000	0.000
64	A	55	GLY	0	0.045	0.047	18.453	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	56	ALA	0	0.001	-0.011	16.931	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	57	GLY	0	-0.026	-0.008	17.053	0.011	0.011	0.000	0.000	0.000	0.000
67	A	58	THR	0	0.022	0.003	18.850	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	59	LYS	1	0.959	0.971	21.692	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	60	ALA	0	0.043	0.010	23.485	0.000	0.000	0.000	0.000	0.000	0.000
70	A	61	PHE	0	-0.017	0.023	21.553	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	62	ALA	0	0.057	0.004	23.588	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	63	PRO	0	-0.015	-0.001	26.341	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	64	GLY	0	0.012	0.014	29.470	0.002	0.002	0.000	0.000	0.000	0.000
74	A	65	ALA	0	-0.014	-0.006	29.993	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	66	ASP	-1	-0.770	-0.858	30.528	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	67	ILE	0	0.038	0.006	32.409	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	68	GLU	-1	-0.883	-0.938	34.165	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	69	GLU	-1	-0.788	-0.873	31.680	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	70	PHE	0	-0.044	-0.037	35.226	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	71	ASP	-1	-0.865	-0.925	38.865	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	72	THR	0	-0.042	-0.024	37.872	0.001	0.001	0.000	0.000	0.000	0.000
82	A	73	LEU	0	-0.054	-0.043	34.570	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	74	ARG	1	0.772	0.882	35.871	0.043	0.043	0.000	0.000	0.000	0.000
84	A	75	ALA	0	0.080	0.060	39.925	0.000	0.000	0.000	0.000	0.000	0.000
85	A	76	ASN	0	-0.003	-0.004	43.361	0.000	0.000	0.000	0.000	0.000	0.000
86	A	77	ALA	0	0.027	0.002	43.459	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	78	GLU	-1	-0.957	-0.969	43.293	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	79	GLN	0	0.036	0.014	40.535	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	80	ALA	0	0.016	0.008	39.130	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	81	LYS	1	0.950	0.968	38.376	0.038	0.038	0.000	0.000	0.000	0.000
91	A	82	ALA	0	0.013	0.012	37.935	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	83	TYR	0	-0.011	-0.032	32.038	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	84	ASP	-1	-0.794	-0.895	33.584	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	85	LEU	0	-0.024	0.007	33.831	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	86	VAL	0	-0.015	0.001	29.126	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	87	MET	0	-0.020	-0.008	29.349	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	88	ARG	1	0.737	0.810	29.376	0.058	0.058	0.000	0.000	0.000	0.000
98	A	89	LYS	1	0.899	0.967	26.457	0.136	0.136	0.000	0.000	0.000	0.000
99	A	90	ALA	0	0.004	0.022	25.149	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	91	LEU	0	-0.030	-0.019	25.559	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	92	ASP	-1	-0.860	-0.925	27.446	-0.106	-0.106	0.000	0.000	0.000	0.000
102	A	93	THR	0	-0.067	-0.053	22.960	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	94	VAL	0	-0.044	-0.016	22.140	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	95	ARG	1	0.804	0.872	23.931	0.090	0.090	0.000	0.000	0.000	0.000
105	A	96	ALA	0	-0.023	-0.004	26.512	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	97	CYS	0	-0.058	0.001	20.133	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	98	PRO	0	-0.012	-0.012	21.226	0.006	0.006	0.000	0.000	0.000	0.000
108	A	99	GLN	0	-0.022	-0.025	16.652	0.047	0.047	0.000	0.000	0.000	0.000
109	A	100	PRO	0	-0.025	-0.015	19.795	0.014	0.014	0.000	0.000	0.000	0.000
110	A	101	VAL	0	0.008	-0.004	19.031	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	102	ILE	0	-0.030	-0.018	17.535	0.028	0.028	0.000	0.000	0.000	0.000
112	A	103	ALA	0	0.019	0.012	19.284	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	104	ALA	0	-0.020	-0.017	18.586	0.010	0.010	0.000	0.000	0.000	0.000
114	A	105	ILE	0	-0.018	-0.021	20.680	0.005	0.005	0.000	0.000	0.000	0.000
115	A	106	TRP	0	0.048	0.010	17.802	0.004	0.004	0.000	0.000	0.000	0.000
116	A	107	GLY	0	0.022	0.018	24.165	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	108	PRO	0	-0.055	-0.026	27.336	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	109	CYS	0	-0.023	0.001	26.634	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	110	VAL	0	0.007	0.004	28.614	0.000	0.000	0.000	0.000	0.000	0.000
120	A	111	GLY	0	0.034	0.017	31.054	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	112	GLY	0	0.010	-0.009	30.989	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	113	GLY	0	0.035	0.016	27.431	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	114	LEU	0	0.019	-0.001	27.559	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	115	GLU	-1	-0.774	-0.902	29.724	-0.085	-0.085	0.000	0.000	0.000	0.000
125	A	116	LEU	0	0.027	0.019	23.137	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	117	ALA	0	0.019	0.008	25.133	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	118	CYS	0	-0.091	-0.035	26.205	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	119	CYS	0	-0.049	0.014	26.430	0.003	0.003	0.000	0.000	0.000	0.000
129	A	120	CYS	0	-0.035	0.005	23.023	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	121	ASP	-1	-0.739	-0.846	23.624	-0.161	-0.161	0.000	0.000	0.000	0.000
131	A	122	ILE	0	-0.083	-0.038	23.225	0.014	0.014	0.000	0.000	0.000	0.000
132	A	123	ARG	1	0.861	0.930	23.590	0.091	0.091	0.000	0.000	0.000	0.000
133	A	124	LEU	0	-0.013	-0.002	20.800	0.009	0.009	0.000	0.000	0.000	0.000
134	A	125	SER	0	-0.005	-0.017	23.885	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	126	ALA	0	0.041	0.027	24.045	0.003	0.003	0.000	0.000	0.000	0.000
136	A	127	LYS	1	0.859	0.925	25.877	0.020	0.020	0.000	0.000	0.000	0.000
137	A	128	SER	0	-0.034	-0.018	26.788	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	129	GLY	0	-0.047	-0.002	28.218	0.002	0.002	0.000	0.000	0.000	0.000
139	A	130	LYS	1	0.854	0.909	28.849	0.016	0.016	0.000	0.000	0.000	0.000
140	A	131	PHE	0	0.069	0.036	27.930	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	132	GLY	0	0.078	0.042	32.840	0.004	0.004	0.000	0.000	0.000	0.000
142	A	133	VAL	0	0.011	-0.008	34.466	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	134	PRO	0	0.020	0.019	36.380	0.001	0.001	0.000	0.000	0.000	0.000
144	A	135	ILE	0	0.018	0.004	37.809	0.002	0.002	0.000	0.000	0.000	0.000
145	A	136	ASN	0	0.045	0.023	40.367	0.001	0.001	0.000	0.000	0.000	0.000
146	A	137	LYS	1	0.868	0.943	40.278	0.022	0.022	0.000	0.000	0.000	0.000
147	A	138	ILE	0	-0.017	-0.005	39.414	0.002	0.002	0.000	0.000	0.000	0.000
148	A	139	SER	0	-0.032	-0.007	43.893	0.000	0.000	0.000	0.000	0.000	0.000
149	A	140	VAL	0	-0.003	0.009	39.163	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	141	VAL	0	-0.005	-0.012	42.337	0.000	0.000	0.000	0.000	0.000	0.000
151	A	142	MET	0	-0.028	0.007	34.636	0.000	0.000	0.000	0.000	0.000	0.000
152	A	143	ALA	0	0.020	0.007	38.924	0.002	0.002	0.000	0.000	0.000	0.000
153	A	144	TYR	0	0.041	-0.003	39.106	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	145	PRO	0	0.012	0.016	35.848	0.000	0.000	0.000	0.000	0.000	0.000
155	A	146	GLU	-1	-0.715	-0.838	33.657	-0.070	-0.070	0.000	0.000	0.000	0.000
156	A	147	LEU	0	-0.007	-0.005	35.482	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	148	ALA	0	-0.049	-0.025	37.382	0.000	0.000	0.000	0.000	0.000	0.000
158	A	149	GLN	0	0.040	0.019	30.493	0.002	0.002	0.000	0.000	0.000	0.000
159	A	150	ILE	0	0.044	0.005	33.590	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	151	ARG	1	0.911	0.951	35.164	0.055	0.055	0.000	0.000	0.000	0.000
161	A	152	ARG	1	0.802	0.900	34.234	0.084	0.084	0.000	0.000	0.000	0.000
162	A	153	VAL	0	-0.054	-0.005	31.114	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	154	ALA	0	0.019	0.010	34.165	0.001	0.001	0.000	0.000	0.000	0.000
164	A	155	GLY	0	0.025	0.024	36.777	0.004	0.004	0.000	0.000	0.000	0.000
165	A	156	PRO	0	-0.033	-0.040	40.141	0.001	0.001	0.000	0.000	0.000	0.000
166	A	157	ALA	0	0.015	0.003	42.895	0.001	0.001	0.000	0.000	0.000	0.000
167	A	158	ALA	0	0.090	0.046	39.227	0.002	0.002	0.000	0.000	0.000	0.000
168	A	159	ALA	0	0.001	0.005	39.758	0.001	0.001	0.000	0.000	0.000	0.000
169	A	160	LEU	0	-0.025	-0.018	40.687	0.001	0.001	0.000	0.000	0.000	0.000
170	A	161	GLU	-1	-0.813	-0.874	42.326	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	162	ILE	0	-0.015	-0.015	36.656	0.001	0.001	0.000	0.000	0.000	0.000
172	A	163	LEU	0	-0.050	-0.032	38.853	0.001	0.001	0.000	0.000	0.000	0.000
173	A	164	LEU	0	-0.044	-0.019	41.886	0.002	0.002	0.000	0.000	0.000	0.000
174	A	165	GLU	-1	-0.904	-0.957	43.702	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	166	GLY	0	-0.044	0.003	41.003	0.002	0.002	0.000	0.000	0.000	0.000
176	A	167	ARG	1	0.811	0.865	40.834	0.025	0.025	0.000	0.000	0.000	0.000
177	A	168	ILE	0	-0.075	-0.042	34.914	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	169	MET	0	-0.007	0.007	35.624	0.002	0.002	0.000	0.000	0.000	0.000
179	A	170	ASP	-1	-0.837	-0.925	34.004	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	171	ALA	0	0.052	0.014	30.198	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	172	ASP	-1	-0.804	-0.882	32.017	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	173	GLU	-1	-0.780	-0.857	34.590	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	174	ALA	0	0.008	-0.005	32.466	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	175	ALA	0	-0.009	-0.008	31.974	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	176	ALA	0	-0.048	-0.020	33.574	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	177	LYS	1	0.792	0.873	36.790	0.031	0.031	0.000	0.000	0.000	0.000
187	A	178	ARG	1	0.856	0.926	33.657	0.055	0.055	0.000	0.000	0.000	0.000
188	A	179	LEU	0	0.037	0.028	32.119	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	180	VAL	0	-0.022	-0.008	27.962	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	181	ASN	0	-0.038	-0.021	27.103	0.003	0.003	0.000	0.000	0.000	0.000
191	A	182	ARG	1	0.842	0.902	23.647	0.101	0.101	0.000	0.000	0.000	0.000
192	A	183	VAL	0	0.031	0.023	27.251	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	184	VAL	0	-0.047	-0.019	23.633	0.000	0.000	0.000	0.000	0.000	0.000
194	A	185	GLU	-1	-0.820	-0.928	26.849	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	186	ASP	-1	-0.822	-0.931	24.723	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	187	ASP	-1	-0.951	-0.975	22.826	0.013	0.013	0.000	0.000	0.000	0.000
197	A	188	ALA	0	0.005	0.004	22.101	0.003	0.003	0.000	0.000	0.000	0.000
198	A	189	MET	0	-0.053	-0.013	20.496	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	190	ASP	-1	-0.866	-0.947	15.772	-0.048	-0.048	0.000	0.000	0.000	0.000
200	A	191	ALA	0	0.003	0.001	16.513	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	192	GLU	-1	-0.706	-0.826	18.245	-0.115	-0.115	0.000	0.000	0.000	0.000
202	A	193	VAL	0	0.010	0.010	15.788	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	194	ALA	0	0.029	0.026	14.194	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	195	ALA	0	-0.031	-0.018	15.486	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	196	THR	0	-0.034	-0.044	18.309	0.000	0.000	0.000	0.000	0.000	0.000
206	A	197	ALA	0	0.043	0.017	14.708	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	198	LYS	1	0.963	0.981	15.164	0.141	0.141	0.000	0.000	0.000	0.000
208	A	199	ARG	1	0.754	0.868	16.233	0.116	0.116	0.000	0.000	0.000	0.000
209	A	200	ILE	0	0.037	0.013	18.868	0.005	0.005	0.000	0.000	0.000	0.000
210	A	201	ALA	0	-0.014	0.002	14.967	0.001	0.001	0.000	0.000	0.000	0.000
211	A	202	ALA	0	-0.060	-0.026	17.033	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	203	GLY	0	-0.004	0.001	18.690	0.021	0.021	0.000	0.000	0.000	0.000
213	A	204	ALA	0	0.009	0.002	20.588	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	205	PRO	0	0.040	0.029	19.141	0.010	0.010	0.000	0.000	0.000	0.000
215	A	206	LEU	0	-0.010	-0.014	21.257	0.003	0.003	0.000	0.000	0.000	0.000
216	A	207	ALA	0	0.014	0.013	24.478	0.010	0.010	0.000	0.000	0.000	0.000
217	A	208	ASN	0	-0.019	-0.010	20.831	0.026	0.026	0.000	0.000	0.000	0.000
218	A	209	ARG	1	0.926	0.969	18.763	0.294	0.294	0.000	0.000	0.000	0.000
219	A	210	TRP	0	-0.025	-0.017	25.045	0.004	0.004	0.000	0.000	0.000	0.000
220	A	211	HIS	0	0.004	0.007	27.975	0.010	0.010	0.000	0.000	0.000	0.000
221	A	212	LYS	1	0.837	0.930	23.217	0.195	0.195	0.000	0.000	0.000	0.000
222	A	213	ALA	0	0.012	0.006	28.032	0.008	0.008	0.000	0.000	0.000	0.000
223	A	214	PHE	0	-0.004	-0.013	29.965	0.008	0.008	0.000	0.000	0.000	0.000
224	A	215	ILE	0	-0.010	-0.017	30.536	0.008	0.008	0.000	0.000	0.000	0.000
225	A	216	ALA	0	0.026	0.023	30.617	0.005	0.005	0.000	0.000	0.000	0.000
226	A	217	ARG	1	0.785	0.878	32.716	0.082	0.082	0.000	0.000	0.000	0.000
227	A	218	LEU	0	-0.034	-0.026	35.582	0.006	0.006	0.000	0.000	0.000	0.000
228	A	219	ASP	-1	-0.878	-0.922	34.482	-0.080	-0.080	0.000	0.000	0.000	0.000
229	A	220	ASP	-1	-0.924	-0.937	37.713	-0.064	-0.064	0.000	0.000	0.000	0.000
230	A	221	PRO	0	-0.038	-0.029	40.161	0.000	0.000	0.000	0.000	0.000	0.000
231	A	222	THR	0	-0.074	-0.043	42.937	0.004	0.004	0.000	0.000	0.000	0.000
232	A	223	PRO	0	-0.014	-0.010	43.064	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	224	VAL	0	-0.009	0.005	40.100	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	225	SER	0	-0.030	-0.049	42.155	0.003	0.003	0.000	0.000	0.000	0.000
235	A	226	GLU	-1	-0.926	-0.976	42.629	-0.059	-0.059	0.000	0.000	0.000	0.000
236	A	227	ALA	0	0.037	0.014	41.341	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	228	GLU	-1	-0.813	-0.864	38.469	-0.081	-0.081	0.000	0.000	0.000	0.000
238	A	229	LEU	0	0.000	-0.005	37.899	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	230	ASP	-1	-0.856	-0.935	38.899	-0.076	-0.076	0.000	0.000	0.000	0.000
240	A	231	GLU	-1	-0.873	-0.924	32.385	-0.121	-0.121	0.000	0.000	0.000	0.000
241	A	232	CYS	0	-0.072	-0.038	33.984	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	233	TYR	0	-0.019	-0.018	35.110	0.000	0.000	0.000	0.000	0.000	0.000
243	A	234	ARG	1	0.860	0.941	32.304	0.104	0.104	0.000	0.000	0.000	0.000
244	A	235	PHE	0	-0.015	-0.006	29.978	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	236	LEU	0	-0.028	-0.004	30.831	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	237	ASP	-1	-0.929	-0.952	32.787	-0.097	-0.097	0.000	0.000	0.000	0.000
247	A	238	THR	0	-0.085	-0.035	27.072	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	239	LYS	1	0.873	0.895	23.559	0.172	0.172	0.000	0.000	0.000	0.000
249	A	240	ASP	-1	-0.778	-0.903	22.519	-0.203	-0.203	0.000	0.000	0.000	0.000
250	A	241	TYR	0	0.016	0.015	25.288	0.006	0.006	0.000	0.000	0.000	0.000
251	A	242	ALA	0	0.020	0.011	28.754	0.007	0.007	0.000	0.000	0.000	0.000
252	A	243	GLU	-1	-0.719	-0.823	23.072	-0.120	-0.120	0.000	0.000	0.000	0.000
253	A	244	GLY	0	-0.007	-0.002	26.254	0.004	0.004	0.000	0.000	0.000	0.000
254	A	245	LEU	0	-0.029	-0.015	27.092	0.009	0.009	0.000	0.000	0.000	0.000
255	A	246	ALA	0	-0.021	-0.005	28.348	0.008	0.008	0.000	0.000	0.000	0.000
256	A	247	ALA	0	-0.005	-0.001	25.261	0.008	0.008	0.000	0.000	0.000	0.000
257	A	248	PHE	0	0.023	0.016	27.192	0.008	0.008	0.000	0.000	0.000	0.000
258	A	249	ARG	1	0.932	0.960	29.581	0.075	0.075	0.000	0.000	0.000	0.000
259	A	250	ALA	0	-0.042	-0.019	28.884	0.007	0.007	0.000	0.000	0.000	0.000
260	A	251	LYS	1	0.852	0.937	29.339	0.057	0.057	0.000	0.000	0.000	0.000
261	A	252	ARG	1	0.816	0.892	22.474	0.114	0.114	0.000	0.000	0.000	0.000
262	A	253	LYS	1	0.924	0.944	17.185	0.190	0.190	0.000	0.000	0.000	0.000
263	A	254	PRO	0	0.036	0.018	22.065	0.003	0.003	0.000	0.000	0.000	0.000
264	A	255	VAL	0	-0.097	-0.057	17.342	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	256	PHE	0	-0.012	0.005	19.098	0.013	0.013	0.000	0.000	0.000	0.000
266	A	257	THR	0	-0.022	-0.037	17.971	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	258	ALA	0	0.019	0.016	19.196	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	259	GLU	-1	-0.762	-0.845	20.982	-0.184	-0.184	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:GLY)