FMO DATABASE

FMODB ID: Z6NVN

Calculation Name: 3KEA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KEA

Chain ID: A

ChEMBL ID:

UniProt ID: Q6IV60

Base Structure: X-ray

Registration Date: 2023-06-22

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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3643987.160934
FMO2-HF: Nuclear repulsion	3530031.715952
FMO2-HF: Total energy	-113955.444981
FMO2-MP2: Total energy	-114284.808826

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-0.37	0.27	1.774	-1.11	-1.303	-0.001

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.006

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	2	ASP	-1	-0.742	-0.840	3.851	-2.169	-1.314	-0.005	-0.367	-0.483	0.002
4	A	3	LEU	0	-0.017	-0.017	6.609	0.389	0.389	0.000	0.000	0.000	0.000
5	A	4	SER	0	-0.007	-0.022	10.101	0.238	0.238	0.000	0.000	0.000	0.000
6	A	5	ARG	1	0.898	0.939	9.034	1.201	1.201	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.001	0.025	13.633	0.084	0.084	0.000	0.000	0.000	0.000
8	A	7	ASN	0	0.009	0.007	15.093	0.060	0.060	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.054	-0.045	16.528	0.029	0.029	0.000	0.000	0.000	0.000
10	A	9	TRP	0	-0.009	0.013	10.932	0.080	0.080	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.957	0.965	17.891	0.175	0.175	0.000	0.000	0.000	0.000
12	A	11	SER	0	0.054	0.015	19.581	0.001	0.001	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.967	1.000	19.499	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	13	GLN	0	0.015	0.009	12.577	0.043	0.043	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.054	0.027	16.132	0.020	0.020	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.962	0.969	17.637	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.011	-0.005	16.196	0.021	0.021	0.000	0.000	0.000	0.000
18	A	17	PHE	0	0.021	0.016	10.269	0.036	0.036	0.000	0.000	0.000	0.000
19	A	18	LEU	0	0.000	0.004	14.641	0.034	0.034	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.051	-0.020	17.228	0.005	0.005	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.071	-0.029	12.853	0.054	0.054	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.876	0.913	9.461	-0.989	-0.989	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.826	-0.933	9.074	0.937	0.937	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.050	-0.017	11.060	-0.104	-0.104	0.000	0.000	0.000	0.000
25	A	24	PHE	0	0.030	0.011	13.737	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.919	0.987	8.838	-0.474	-0.474	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.033	0.015	10.192	-0.077	-0.077	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.792	-0.890	6.480	-0.849	-0.849	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.015	-0.015	2.317	0.305	0.090	1.779	-0.743	-0.820	-0.003
30	A	29	HIS	0	-0.076	-0.031	5.500	0.352	0.352	0.000	0.000	0.000	0.000
31	A	30	GLY	0	-0.007	0.010	8.757	0.144	0.144	0.000	0.000	0.000	0.000
32	A	31	HIS	1	0.846	0.928	10.480	0.477	0.477	0.000	0.000	0.000	0.000
33	A	32	SER	0	0.039	-0.007	11.039	-0.083	-0.083	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.026	-0.005	13.128	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.032	0.004	14.665	0.002	0.002	0.000	0.000	0.000	0.000
36	A	35	TYR	0	0.057	0.035	15.596	0.000	0.000	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.021	-0.037	10.319	0.035	0.035	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.008	0.010	16.936	0.009	0.009	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.022	-0.016	19.804	0.014	0.014	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.013	-0.005	19.190	0.009	0.009	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.885	-0.939	20.357	-0.202	-0.202	0.000	0.000	0.000	0.000
42	A	41	ASN	0	0.000	0.002	22.276	0.017	0.017	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.021	-0.004	22.131	0.031	0.031	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.046	0.009	23.949	0.006	0.006	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.910	0.933	26.014	0.055	0.055	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.020	0.024	18.248	0.016	0.016	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.072	0.023	22.060	0.009	0.009	0.000	0.000	0.000	0.000
48	A	47	CYS	0	-0.012	-0.002	23.092	0.014	0.014	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.065	-0.023	22.050	0.014	0.014	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.006	0.015	17.551	0.015	0.015	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.011	0.000	21.112	0.015	0.015	0.000	0.000	0.000	0.000
52	A	51	ASN	0	-0.061	-0.034	24.005	0.010	0.010	0.000	0.000	0.000	0.000
53	A	52	ALA	0	-0.035	-0.010	20.718	0.010	0.010	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.004	0.004	21.693	0.016	0.016	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.013	0.001	19.497	0.008	0.008	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.007	-0.003	20.326	0.000	0.000	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.914	0.969	22.704	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	57	ASN	0	-0.079	-0.050	17.988	0.029	0.029	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.006	0.021	17.874	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.011	-0.004	13.128	0.021	0.021	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.905	-0.965	17.711	0.023	0.023	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.060	-0.023	15.566	0.012	0.012	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.873	-0.891	16.777	-0.100	-0.100	0.000	0.000	0.000	0.000
64	A	63	PHE	0	0.064	0.029	19.716	0.013	0.013	0.000	0.000	0.000	0.000
65	A	64	PRO	0	0.029	0.001	21.350	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	65	LEU	0	0.010	0.013	23.403	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.030	0.004	25.631	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	67	GLN	0	-0.026	-0.008	19.692	0.003	0.003	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.006	-0.020	24.588	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.026	-0.009	26.794	0.001	0.001	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.020	-0.011	26.031	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.063	-0.018	24.928	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.905	-0.946	28.931	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.815	-0.906	30.696	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	74	THR	0	0.037	0.017	31.103	0.000	0.000	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.767	0.874	30.912	0.069	0.069	0.000	0.000	0.000	0.000
77	A	76	ILE	0	0.081	0.035	25.182	0.007	0.007	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.059	0.044	28.953	0.005	0.005	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.915	0.958	30.801	0.053	0.053	0.000	0.000	0.000	0.000
80	A	79	ILE	0	-0.032	-0.016	28.370	0.005	0.005	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.023	0.002	25.022	0.007	0.007	0.000	0.000	0.000	0.000
82	A	81	LEU	0	0.002	0.005	29.147	0.006	0.006	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.050	-0.027	32.606	0.004	0.004	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.092	-0.046	28.638	0.004	0.004	0.000	0.000	0.000	0.000
85	A	84	GLY	0	-0.017	-0.002	30.315	0.005	0.005	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.045	-0.016	25.757	0.002	0.002	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.819	-0.888	30.103	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.840	-0.929	31.532	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.091	-0.063	33.685	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	89	GLN	0	0.016	0.023	26.159	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	90	PHE	0	-0.047	-0.031	30.409	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.704	-0.823	25.398	-0.060	-0.060	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.867	-0.924	23.425	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	93	LYS	1	0.808	0.892	23.031	0.091	0.091	0.000	0.000	0.000	0.000
95	A	94	GLY	0	-0.071	-0.047	28.272	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	ASN	0	0.012	0.000	29.512	0.008	0.008	0.000	0.000	0.000	0.000
97	A	96	THR	0	0.060	0.020	30.289	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.031	0.007	30.024	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.008	0.000	31.052	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	99	TYR	0	-0.008	0.002	31.263	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	100	TYR	0	0.004	-0.029	27.325	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	101	ALA	0	-0.031	0.007	31.074	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	102	VAL	0	-0.039	-0.029	33.367	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.873	-0.916	30.697	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.054	-0.030	30.301	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	105	GLY	0	0.030	0.030	32.378	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	ASN	0	-0.053	-0.027	31.191	0.001	0.001	0.000	0.000	0.000	0.000
108	A	107	MET	0	0.099	0.055	35.610	0.005	0.005	0.000	0.000	0.000	0.000
109	A	108	GLN	0	-0.002	-0.014	37.459	0.004	0.004	0.000	0.000	0.000	0.000
110	A	109	THR	0	0.024	0.003	32.727	0.004	0.004	0.000	0.000	0.000	0.000
111	A	110	VAL	0	0.031	0.018	36.077	0.003	0.003	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.840	0.908	38.303	0.043	0.043	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.080	-0.025	35.136	0.003	0.003	0.000	0.000	0.000	0.000
114	A	113	PHE	0	0.024	-0.005	31.950	0.003	0.003	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.024	0.017	38.182	0.003	0.003	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.957	0.977	41.717	0.031	0.031	0.000	0.000	0.000	0.000
117	A	116	LYS	1	0.783	0.901	36.626	0.023	0.023	0.000	0.000	0.000	0.000
118	A	117	ASN	0	0.011	-0.015	39.778	0.003	0.003	0.000	0.000	0.000	0.000
119	A	118	TRP	0	0.113	0.060	41.546	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.949	0.975	43.086	0.012	0.012	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.026	0.006	36.722	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	MET	0	-0.037	0.002	38.794	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	122	PHE	0	-0.022	-0.027	40.907	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	TYR	0	-0.030	-0.006	37.294	0.002	0.002	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.080	0.021	35.533	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.903	0.966	32.150	0.018	0.018	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.014	-0.011	35.734	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.091	0.046	38.545	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	TRP	0	-0.028	-0.026	38.641	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.910	0.964	32.150	0.041	0.041	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.045	0.008	35.861	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	131	SER	0	0.029	0.008	36.825	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	PHE	0	0.039	0.009	38.224	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	TYR	0	0.021	0.003	39.686	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	HIS	0	-0.028	-0.025	34.031	0.003	0.003	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.035	0.010	38.672	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	136	VAL	0	0.000	-0.001	40.665	0.000	0.000	0.000	0.000	0.000	0.000
138	A	137	MET	0	-0.077	-0.032	37.252	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.011	-0.009	35.993	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	ASN	0	-0.035	-0.018	40.224	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.821	-0.908	40.377	-0.053	-0.053	0.000	0.000	0.000	0.000
142	A	141	VAL	0	0.059	0.003	42.808	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	SER	0	0.000	0.003	43.734	0.003	0.003	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.055	-0.022	38.824	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	VAL	0	0.004	0.001	43.163	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	SER	0	0.039	0.022	45.579	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	TYR	0	-0.133	-0.101	42.720	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	PHE	0	0.006	-0.007	39.621	0.002	0.002	0.000	0.000	0.000	0.000
149	A	148	LEU	0	0.034	0.009	45.851	0.002	0.002	0.000	0.000	0.000	0.000
150	A	149	SER	0	-0.094	-0.041	48.851	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.852	-0.913	46.269	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.078	-0.021	48.134	0.001	0.001	0.000	0.000	0.000	0.000
153	A	152	PRO	0	-0.041	-0.005	49.737	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	SER	0	0.087	0.020	52.719	0.000	0.000	0.000	0.000	0.000	0.000
155	A	154	THR	0	-0.068	-0.038	53.347	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	PHE	0	-0.081	-0.044	47.648	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	ASP	-1	-0.879	-0.916	52.981	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.014	-0.010	47.278	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	ALA	0	0.036	0.017	47.975	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.046	-0.035	43.270	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.081	0.036	47.534	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	LEU	0	0.024	0.022	49.235	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	SER	0	0.007	-0.010	44.784	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	163	CYS	0	-0.029	-0.004	46.261	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	164	ILE	0	0.068	0.042	47.251	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	HIS	0	-0.033	-0.007	46.922	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.030	-0.017	43.410	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	THR	0	0.019	-0.002	46.727	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.012	-0.009	48.669	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.807	0.896	45.210	0.034	0.034	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.050	-0.031	44.236	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	171	GLY	0	0.069	0.051	47.937	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	172	HIS	0	-0.038	-0.019	44.379	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	VAL	0	0.089	0.023	49.743	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	ASP	-1	-0.877	-0.941	50.669	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	175	MET	0	-0.036	0.001	45.155	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	MET	0	-0.021	-0.014	50.021	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	ILE	0	0.022	0.012	52.854	0.001	0.001	0.000	0.000	0.000	0.000
179	A	178	LEU	0	0.011	0.019	49.341	0.001	0.001	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.048	-0.025	48.841	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	LEU	0	0.007	0.003	52.837	0.001	0.001	0.000	0.000	0.000	0.000
182	A	181	ASP	-1	-0.802	-0.863	56.108	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.013	0.003	52.975	0.001	0.001	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.049	-0.025	55.211	0.001	0.001	0.000	0.000	0.000	0.000
185	A	184	THR	0	0.005	-0.015	57.256	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	SER	0	-0.069	-0.044	57.938	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	THR	0	-0.071	-0.034	55.887	0.001	0.001	0.000	0.000	0.000	0.000
188	A	187	ASN	0	0.011	0.017	59.171	0.001	0.001	0.000	0.000	0.000	0.000
189	A	188	THR	0	-0.017	-0.020	60.871	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	ASN	0	-0.043	-0.026	62.251	0.001	0.001	0.000	0.000	0.000	0.000
191	A	190	ASN	0	-0.050	-0.011	65.044	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	SER	0	0.012	0.029	63.583	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.018	0.006	65.056	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.012	-0.008	59.457	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	PHE	0	-0.014	-0.007	56.382	0.000	0.000	0.000	0.000	0.000	0.000
196	A	195	ILE	0	0.019	0.005	56.238	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.026	0.015	53.653	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	ASP	-1	-0.820	-0.913	52.375	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	198	ILE	0	0.084	0.053	55.353	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	199	LYS	1	0.873	0.915	54.328	0.022	0.022	0.000	0.000	0.000	0.000
201	A	200	LEU	0	0.018	0.016	51.083	0.000	0.000	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.003	0.003	55.795	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	202	ILE	0	-0.031	-0.027	57.081	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.930	-0.960	56.858	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	204	ASN	0	-0.068	-0.037	52.627	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	LYS	1	0.763	0.880	56.693	0.022	0.022	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.858	-0.908	54.676	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	207	ILE	0	0.010	-0.013	57.825	0.001	0.001	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.911	-0.950	56.478	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	209	MET	0	-0.007	0.011	52.495	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.040	-0.032	57.362	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	GLN	0	-0.016	-0.022	60.689	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	ALA	0	-0.003	0.007	58.245	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.003	-0.014	56.973	0.001	0.001	0.000	0.000	0.000	0.000
215	A	214	PHE	0	-0.024	-0.029	60.329	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.900	0.965	62.495	0.022	0.022	0.000	0.000	0.000	0.000
217	A	216	TYR	0	-0.036	-0.025	59.091	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.828	-0.903	63.626	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	218	ILE	0	-0.034	-0.008	61.068	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	ASN	0	0.020	0.004	62.988	0.001	0.001	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.005	0.010	63.814	0.000	0.000	0.000	0.000	0.000	0.000
222	A	221	TYR	0	0.009	-0.025	66.107	0.000	0.000	0.000	0.000	0.000	0.000
223	A	222	SER	0	-0.049	-0.021	62.506	0.000	0.000	0.000	0.000	0.000	0.000
224	A	223	ALA	0	0.008	-0.012	61.965	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	ASN	0	-0.045	-0.005	63.412	0.000	0.000	0.000	0.000	0.000	0.000
226	A	225	LEU	0	0.060	0.027	62.945	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.798	-0.903	66.563	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	227	ASN	0	-0.081	-0.059	66.103	0.001	0.001	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.042	0.045	64.042	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	LEU	0	-0.069	-0.033	67.429	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.068	-0.043	70.676	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	ASP	-1	-0.893	-0.929	66.228	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	232	ASP	-1	-0.776	-0.892	66.172	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	233	ALA	0	-0.014	-0.008	68.161	0.000	0.000	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.896	-0.947	66.118	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	235	ILE	0	0.044	0.015	62.817	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	ALA	0	-0.038	-0.016	66.997	0.000	0.000	0.000	0.000	0.000	0.000
238	A	237	LYS	1	0.875	0.915	69.925	0.017	0.017	0.000	0.000	0.000	0.000
239	A	238	MET	0	-0.010	0.013	64.122	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	ILE	0	0.011	0.010	66.135	0.000	0.000	0.000	0.000	0.000	0.000
241	A	240	ILE	0	-0.044	-0.026	69.209	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	GLU	-1	-0.881	-0.950	71.453	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	242	LYS	1	0.832	0.921	67.084	0.017	0.017	0.000	0.000	0.000	0.000
244	A	243	HIS	0	0.002	-0.011	70.908	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	VAL	0	-0.059	-0.036	72.851	0.001	0.001	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.864	-0.907	70.807	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	246	TYR	0	0.009	-0.033	66.620	0.000	0.000	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.808	0.889	73.660	0.012	0.012	0.000	0.000	0.000	0.000
249	A	248	SER	0	-0.055	-0.031	76.898	0.001	0.001	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.802	-0.887	72.596	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	250	SER	0	-0.077	-0.033	75.997	0.000	0.000	0.000	0.000	0.000	0.000
252	A	251	TYR	0	-0.060	-0.032	67.311	0.000	0.000	0.000	0.000	0.000	0.000
253	A	252	THR	0	0.018	-0.032	70.466	0.000	0.000	0.000	0.000	0.000	0.000
254	A	253	LYS	1	0.806	0.915	73.302	0.010	0.010	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.858	-0.923	76.725	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.039	0.030	70.193	0.000	0.000	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.862	-0.947	73.464	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	257	ILE	0	-0.045	-0.020	67.504	0.000	0.000	0.000	0.000	0.000	0.000
259	A	258	VAL	0	0.025	0.031	71.863	0.000	0.000	0.000	0.000	0.000	0.000
260	A	259	LYS	1	0.822	0.909	73.990	0.009	0.009	0.000	0.000	0.000	0.000
261	A	260	ASN	0	-0.094	-0.028	75.151	0.000	0.000	0.000	0.000	0.000	0.000
262	A	261	ASN	0	0.000	-0.005	73.214	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	262	LYS	1	0.871	0.904	70.491	0.012	0.012	0.000	0.000	0.000	0.000
264	A	263	LEU	0	0.065	0.034	70.216	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.775	-0.859	74.198	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	265	GLU	-1	-0.838	-0.909	76.986	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	266	ILE	0	0.036	0.020	73.709	0.000	0.000	0.000	0.000	0.000	0.000
268	A	267	ILE	0	0.001	-0.005	74.762	0.000	0.000	0.000	0.000	0.000	0.000
269	A	268	SER	0	-0.066	-0.021	78.124	0.000	0.000	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.898	0.942	78.615	0.011	0.011	0.000	0.000	0.000	0.000
271	A	270	ASN	0	-0.030	-0.009	77.501	0.000	0.000	0.000	0.000	0.000	0.000
272	A	271	LYS	1	0.935	0.976	80.470	0.013	0.013	0.000	0.000	0.000	0.000
273	A	272	GLU	-1	-0.850	-0.937	76.671	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	273	LEU	0	0.040	0.022	74.592	0.000	0.000	0.000	0.000	0.000	0.000
275	A	274	ARG	1	0.892	0.926	77.889	0.011	0.011	0.000	0.000	0.000	0.000
276	A	275	LEU	0	-0.054	-0.015	79.984	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	MET	0	0.009	0.002	74.085	0.000	0.000	0.000	0.000	0.000	0.000
278	A	277	TYR	0	0.033	0.024	77.582	0.000	0.000	0.000	0.000	0.000	0.000
279	A	278	VAL	0	0.007	-0.008	79.071	0.000	0.000	0.000	0.000	0.000	0.000
280	A	279	ASN	0	-0.059	-0.043	79.458	0.000	0.000	0.000	0.000	0.000	0.000
281	A	280	CYS	0	-0.033	0.011	76.269	0.000	0.000	0.000	0.000	0.000	0.000
282	A	281	VAL	0	-0.001	0.022	78.487	0.000	0.000	0.000	0.000	0.000	0.000
283	A	282	LYS	1	0.886	0.957	81.098	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)