FMO DATABASE

FMODB ID: 9GV22

Calculation Name: 4KZG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KZG

Chain ID: A

ChEMBL ID:

UniProt ID: Q6IQL2

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4955703.708169
FMO2-HF: Nuclear repulsion	4822610.847814
FMO2-HF: Total energy	-133092.860355
FMO2-MP2: Total energy	-133479.974626

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:9:ALA)

Summations of interaction energy for fragment #1(A:9: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.
-1.763	-4.091	6.519	-0.281	-3.91	-0.026

Interaction energy analysis for fragmet #1(A:9:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.008

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	11	ALA	0	0.054	0.016	2.287	-0.143	-3.040	4.548	0.593	-2.244	-0.023
4	A	12	PRO	0	0.034	0.015	4.964	-0.725	-0.714	-0.001	-0.003	-0.006	0.000
5	A	13	ALA	0	0.029	0.022	7.091	-0.130	-0.130	0.000	0.000	0.000	0.000
6	A	14	ASP	-1	-0.893	-0.945	2.445	-1.119	-1.317	1.928	-0.675	-1.055	-0.002
7	A	15	ILE	0	-0.023	0.000	3.461	-0.669	-0.104	0.045	-0.157	-0.454	-0.001
8	A	16	VAL	0	0.015	0.007	4.467	0.358	0.416	-0.001	-0.011	-0.046	0.000
9	A	17	LYS	1	0.846	0.895	6.059	0.717	0.717	0.000	0.000	0.000	0.000
10	A	18	ASN	0	-0.012	-0.007	3.879	0.412	0.545	0.000	-0.028	-0.105	0.000
11	A	19	LEU	0	0.031	0.029	6.274	0.193	0.193	0.000	0.000	0.000	0.000
12	A	20	LYS	1	0.853	0.925	9.212	0.446	0.446	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.838	-0.892	9.106	-0.515	-0.515	0.000	0.000	0.000	0.000
14	A	22	ASN	0	-0.052	-0.045	8.591	0.172	0.172	0.000	0.000	0.000	0.000
15	A	23	MET	0	0.020	0.023	12.160	0.060	0.060	0.000	0.000	0.000	0.000
16	A	24	THR	0	-0.032	-0.043	14.275	0.039	0.039	0.000	0.000	0.000	0.000
17	A	25	ILE	0	-0.132	-0.059	12.763	0.049	0.049	0.000	0.000	0.000	0.000
18	A	26	LEU	0	-0.014	0.002	16.207	0.032	0.032	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.732	-0.853	17.651	-0.250	-0.250	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.812	0.917	17.551	0.265	0.265	0.000	0.000	0.000	0.000
21	A	29	GLN	0	-0.060	-0.031	21.317	0.018	0.018	0.000	0.000	0.000	0.000
22	A	30	ASP	-1	-0.914	-0.955	24.395	-0.124	-0.124	0.000	0.000	0.000	0.000
23	A	31	ILE	0	-0.058	-0.035	25.752	0.010	0.010	0.000	0.000	0.000	0.000
24	A	32	SER	0	-0.023	-0.005	26.518	0.006	0.006	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.789	-0.890	22.085	-0.154	-0.154	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.940	0.981	22.239	0.117	0.117	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.811	0.885	17.753	0.175	0.175	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.051	0.032	16.924	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.831	-0.911	17.302	-0.215	-0.215	0.000	0.000	0.000	0.000
30	A	38	LYS	1	0.801	0.870	10.659	0.421	0.421	0.000	0.000	0.000	0.000
31	A	39	ALA	0	0.027	0.022	12.765	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	40	SER	0	0.020	-0.009	12.942	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	41	GLU	-1	-0.887	-0.931	12.762	-0.325	-0.325	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.801	-0.866	6.882	-0.986	-0.986	0.000	0.000	0.000	0.000
35	A	43	VAL	0	0.011	0.015	9.259	-0.171	-0.171	0.000	0.000	0.000	0.000
36	A	44	SER	0	0.025	-0.015	11.392	-0.069	-0.069	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.811	0.898	7.072	0.835	0.835	0.000	0.000	0.000	0.000
38	A	46	SER	0	-0.044	-0.034	7.312	-0.207	-0.207	0.000	0.000	0.000	0.000
39	A	47	LEU	0	-0.008	-0.006	8.365	0.005	0.005	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.009	-0.004	11.682	0.061	0.061	0.000	0.000	0.000	0.000
41	A	49	SER	0	0.003	-0.043	7.695	0.016	0.016	0.000	0.000	0.000	0.000
42	A	50	MET	0	-0.066	-0.010	9.315	0.085	0.085	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.836	0.912	10.584	0.372	0.372	0.000	0.000	0.000	0.000
44	A	52	GLU	-1	-0.768	-0.850	10.826	-0.232	-0.232	0.000	0.000	0.000	0.000
45	A	53	ILE	0	-0.046	-0.028	7.356	0.075	0.075	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.063	-0.021	11.922	0.050	0.050	0.000	0.000	0.000	0.000
47	A	55	TYR	0	-0.088	-0.053	15.478	0.032	0.032	0.000	0.000	0.000	0.000
48	A	56	GLY	0	-0.010	-0.001	14.800	0.028	0.028	0.000	0.000	0.000	0.000
49	A	57	THR	0	-0.078	-0.074	15.293	0.005	0.005	0.000	0.000	0.000	0.000
50	A	58	ASN	0	-0.076	-0.068	16.253	0.000	0.000	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.877	-0.897	13.227	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.784	0.873	7.288	0.138	0.138	0.000	0.000	0.000	0.000
53	A	61	GLU	-1	-0.848	-0.903	11.464	0.221	0.221	0.000	0.000	0.000	0.000
54	A	62	PRO	0	-0.005	0.020	13.288	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	63	GLN	0	-0.019	-0.026	13.336	0.007	0.007	0.000	0.000	0.000	0.000
56	A	64	THR	0	0.033	-0.008	14.985	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.867	-0.921	15.349	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.037	-0.008	10.767	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	67	VAL	0	0.069	0.038	12.233	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	68	ALA	0	-0.047	-0.016	14.749	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	69	GLN	0	-0.016	-0.038	11.640	0.008	0.008	0.000	0.000	0.000	0.000
62	A	70	LEU	0	0.003	0.008	9.877	-0.056	-0.056	0.000	0.000	0.000	0.000
63	A	71	ALA	0	0.012	0.000	12.198	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	72	GLN	0	-0.002	0.015	14.892	0.011	0.011	0.000	0.000	0.000	0.000
65	A	73	GLU	-1	-0.794	-0.890	10.229	-0.293	-0.293	0.000	0.000	0.000	0.000
66	A	74	LEU	0	0.005	0.019	12.457	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	75	TYR	0	-0.039	-0.030	14.078	0.029	0.029	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.060	-0.044	14.306	0.033	0.033	0.000	0.000	0.000	0.000
69	A	77	SER	0	-0.043	-0.043	12.223	0.012	0.012	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.007	0.009	14.351	0.001	0.001	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.008	-0.001	10.967	0.018	0.018	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.004	-0.005	15.083	0.009	0.009	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.022	-0.021	17.753	0.023	0.023	0.000	0.000	0.000	0.000
74	A	82	THR	0	-0.020	-0.022	15.462	0.008	0.008	0.000	0.000	0.000	0.000
75	A	83	LEU	0	-0.011	-0.012	13.780	0.008	0.008	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.012	-0.003	17.911	0.014	0.014	0.000	0.000	0.000	0.000
77	A	85	ALA	0	-0.012	-0.015	21.620	0.013	0.013	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.826	-0.900	18.937	-0.235	-0.235	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.008	0.000	20.329	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	88	GLN	0	-0.030	-0.046	21.458	0.000	0.000	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.050	-0.018	19.855	0.007	0.007	0.000	0.000	0.000	0.000
82	A	90	ILE	0	-0.006	0.020	16.596	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	91	ASP	-1	-0.781	-0.871	18.006	-0.232	-0.232	0.000	0.000	0.000	0.000
84	A	92	PHE	0	0.062	0.010	20.869	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.833	-0.892	19.870	-0.139	-0.139	0.000	0.000	0.000	0.000
86	A	94	GLY	0	0.073	0.028	17.119	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	95	LYS	1	0.806	0.901	17.905	0.167	0.167	0.000	0.000	0.000	0.000
88	A	96	LYS	1	0.750	0.851	20.724	0.159	0.159	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.796	-0.885	16.029	-0.274	-0.274	0.000	0.000	0.000	0.000
90	A	98	VAL	0	-0.006	-0.003	16.338	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	99	ALA	0	0.015	-0.007	18.025	0.008	0.008	0.000	0.000	0.000	0.000
92	A	100	GLN	0	-0.022	0.008	19.078	0.007	0.007	0.000	0.000	0.000	0.000
93	A	101	ILE	0	0.027	0.003	13.589	0.010	0.010	0.000	0.000	0.000	0.000
94	A	102	PHE	0	-0.012	-0.008	17.502	0.012	0.012	0.000	0.000	0.000	0.000
95	A	103	ASN	0	0.025	-0.016	19.686	0.011	0.011	0.000	0.000	0.000	0.000
96	A	104	ASP	-1	-0.913	-0.940	18.942	-0.144	-0.144	0.000	0.000	0.000	0.000
97	A	105	ILE	0	0.055	0.020	15.477	0.016	0.016	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.065	-0.012	19.446	0.016	0.016	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.868	0.925	22.919	0.096	0.096	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.881	0.951	19.073	0.153	0.153	0.000	0.000	0.000	0.000
101	A	109	GLN	0	-0.031	-0.032	22.798	0.000	0.000	0.000	0.000	0.000	0.000
102	A	110	ILE	0	-0.030	-0.013	22.287	0.001	0.001	0.000	0.000	0.000	0.000
103	A	111	GLY	0	0.007	0.007	26.129	0.003	0.003	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.011	-0.019	29.599	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	113	ARG	1	0.852	0.927	25.739	0.071	0.071	0.000	0.000	0.000	0.000
106	A	114	THR	0	0.044	0.015	26.281	0.003	0.003	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.003	-0.002	22.329	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	116	THR	0	0.033	0.021	21.055	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	117	VAL	0	0.040	0.029	22.942	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.816	-0.895	26.161	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	119	TYR	0	0.003	0.000	18.862	0.002	0.002	0.000	0.000	0.000	0.000
112	A	120	LEU	0	0.056	0.024	22.743	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	121	CYS	0	-0.084	-0.037	25.709	0.007	0.007	0.000	0.000	0.000	0.000
114	A	122	THR	0	-0.100	-0.051	25.411	0.005	0.005	0.000	0.000	0.000	0.000
115	A	123	GLN	0	0.006	0.015	22.102	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	124	GLN	0	0.018	-0.008	25.588	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	125	ASN	0	0.017	-0.001	25.364	0.010	0.010	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.029	0.025	21.399	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.008	0.004	25.522	0.001	0.001	0.000	0.000	0.000	0.000
120	A	128	PHE	0	0.001	-0.003	28.823	0.004	0.004	0.000	0.000	0.000	0.000
121	A	129	MET	0	-0.022	0.005	23.515	0.004	0.004	0.000	0.000	0.000	0.000
122	A	130	LEU	0	-0.021	-0.002	24.612	0.001	0.001	0.000	0.000	0.000	0.000
123	A	131	LEU	0	-0.047	-0.021	28.201	0.004	0.004	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.843	0.886	31.118	0.088	0.088	0.000	0.000	0.000	0.000
125	A	133	GLY	0	0.083	0.034	29.147	0.002	0.002	0.000	0.000	0.000	0.000
126	A	134	TYR	0	-0.053	-0.048	29.951	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	GLU	-1	-0.809	-0.865	33.131	-0.077	-0.077	0.000	0.000	0.000	0.000
128	A	136	SER	0	0.004	0.010	29.421	0.005	0.005	0.000	0.000	0.000	0.000
129	A	137	PRO	0	-0.008	-0.018	30.289	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	138	ASP	-1	-0.833	-0.909	26.384	-0.142	-0.142	0.000	0.000	0.000	0.000
131	A	139	ILE	0	0.019	0.006	24.743	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	140	ALA	0	-0.005	0.028	27.263	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	141	LEU	0	0.043	0.014	29.764	0.001	0.001	0.000	0.000	0.000	0.000
134	A	142	ASN	0	-0.039	-0.018	23.367	0.010	0.010	0.000	0.000	0.000	0.000
135	A	143	CYS	0	-0.020	-0.005	26.120	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	144	GLY	0	0.061	0.035	27.457	0.002	0.002	0.000	0.000	0.000	0.000
137	A	145	ILE	0	-0.047	-0.035	26.165	0.005	0.005	0.000	0.000	0.000	0.000
138	A	146	MET	0	-0.002	0.021	22.561	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.013	0.020	26.193	0.003	0.003	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.823	0.869	29.289	0.093	0.093	0.000	0.000	0.000	0.000
141	A	149	GLU	-1	-0.825	-0.893	26.542	-0.085	-0.085	0.000	0.000	0.000	0.000
142	A	150	CYS	0	-0.061	-0.025	26.745	0.001	0.001	0.000	0.000	0.000	0.000
143	A	151	ILE	0	0.016	0.003	28.817	0.006	0.006	0.000	0.000	0.000	0.000
144	A	152	ARG	1	0.853	0.909	30.271	0.085	0.085	0.000	0.000	0.000	0.000
145	A	153	HIS	0	-0.027	-0.004	28.176	0.009	0.009	0.000	0.000	0.000	0.000
146	A	154	GLU	-1	-0.871	-0.939	32.514	-0.053	-0.053	0.000	0.000	0.000	0.000
147	A	155	PRO	0	-0.004	-0.011	32.184	0.000	0.000	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.033	0.021	27.757	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	ALA	0	0.008	0.025	32.055	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.815	0.886	35.140	0.052	0.052	0.000	0.000	0.000	0.000
151	A	159	ILE	0	-0.016	-0.005	31.693	0.002	0.002	0.000	0.000	0.000	0.000
152	A	160	THR	0	-0.001	-0.016	33.170	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.038	-0.013	35.203	0.001	0.001	0.000	0.000	0.000	0.000
154	A	162	CYS	0	-0.044	-0.022	38.747	0.004	0.004	0.000	0.000	0.000	0.000
155	A	163	SER	0	-0.018	0.002	36.354	0.001	0.001	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.822	-0.904	38.497	-0.057	-0.057	0.000	0.000	0.000	0.000
157	A	165	GLN	0	0.060	0.009	36.355	0.000	0.000	0.000	0.000	0.000	0.000
158	A	166	PHE	0	0.021	0.034	38.429	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	167	TYR	0	0.005	-0.029	39.329	0.002	0.002	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.777	-0.862	38.276	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	169	PHE	0	0.004	-0.007	35.180	0.000	0.000	0.000	0.000	0.000	0.000
162	A	170	PHE	0	-0.009	-0.010	40.090	0.001	0.001	0.000	0.000	0.000	0.000
163	A	171	ARG	1	0.776	0.870	38.918	0.070	0.070	0.000	0.000	0.000	0.000
164	A	172	TYR	0	-0.035	-0.044	35.821	0.000	0.000	0.000	0.000	0.000	0.000
165	A	173	VAL	0	-0.008	-0.003	39.946	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	GLU	-1	-0.796	-0.863	42.264	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	175	MET	0	-0.073	-0.014	36.829	0.001	0.001	0.000	0.000	0.000	0.000
168	A	176	SER	0	0.009	-0.008	42.221	0.000	0.000	0.000	0.000	0.000	0.000
169	A	177	THR	0	0.007	0.006	38.003	0.001	0.001	0.000	0.000	0.000	0.000
170	A	178	PHE	0	0.041	-0.005	39.517	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	179	ASP	-1	-0.903	-0.936	36.830	-0.063	-0.063	0.000	0.000	0.000	0.000
172	A	180	ILE	0	-0.004	-0.004	33.727	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.006	0.022	36.666	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	182	SER	0	-0.020	-0.015	38.965	0.002	0.002	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.784	-0.846	32.948	-0.090	-0.090	0.000	0.000	0.000	0.000
176	A	184	ALA	0	0.050	0.019	36.040	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	185	PHE	0	0.003	-0.011	37.200	0.002	0.002	0.000	0.000	0.000	0.000
178	A	186	ALA	0	-0.037	-0.011	36.489	0.002	0.002	0.000	0.000	0.000	0.000
179	A	187	THR	0	0.002	-0.011	33.668	0.001	0.001	0.000	0.000	0.000	0.000
180	A	188	PHE	0	0.003	0.015	36.244	0.001	0.001	0.000	0.000	0.000	0.000
181	A	189	LYS	1	0.874	0.914	39.548	0.046	0.046	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.815	-0.845	36.216	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	191	LEU	0	0.027	0.009	36.001	0.002	0.002	0.000	0.000	0.000	0.000
184	A	192	LEU	0	-0.027	0.007	38.917	0.003	0.003	0.000	0.000	0.000	0.000
185	A	193	THR	0	-0.076	-0.044	41.629	0.004	0.004	0.000	0.000	0.000	0.000
186	A	194	ARG	1	0.804	0.881	35.835	0.065	0.065	0.000	0.000	0.000	0.000
187	A	195	HIS	0	-0.033	-0.026	35.389	0.006	0.006	0.000	0.000	0.000	0.000
188	A	196	LYS	1	0.824	0.904	40.772	0.040	0.040	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.031	0.015	44.148	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	LEU	0	0.041	0.030	39.577	0.001	0.001	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.017	-0.026	43.035	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.035	0.013	44.359	0.001	0.001	0.000	0.000	0.000	0.000
193	A	201	GLU	-1	-0.805	-0.887	44.288	-0.045	-0.045	0.000	0.000	0.000	0.000
194	A	202	PHE	0	-0.003	-0.005	43.648	0.001	0.001	0.000	0.000	0.000	0.000
195	A	203	LEU	0	0.008	-0.006	46.024	0.001	0.001	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.903	-0.939	48.740	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	205	GLN	0	-0.077	-0.037	46.818	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	HIS	0	-0.004	0.004	45.923	0.000	0.000	0.000	0.000	0.000	0.000
199	A	207	TYR	0	-0.021	0.006	49.420	0.000	0.000	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.847	-0.924	51.985	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	209	ARG	1	0.841	0.913	44.940	0.051	0.051	0.000	0.000	0.000	0.000
202	A	210	PHE	0	0.044	0.023	45.050	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	211	PHE	0	0.025	-0.016	49.230	0.000	0.000	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.036	0.008	52.270	0.000	0.000	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.815	-0.898	47.596	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	214	TYR	0	-0.053	-0.050	47.117	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	215	GLU	-1	-0.957	-0.985	50.316	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	216	LYS	1	0.804	0.892	50.399	0.043	0.043	0.000	0.000	0.000	0.000
209	A	217	LEU	0	0.060	0.045	46.356	0.000	0.000	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.079	-0.038	50.226	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	HIS	0	-0.118	-0.083	53.383	0.003	0.003	0.000	0.000	0.000	0.000
212	A	220	SER	0	-0.043	-0.034	48.615	0.001	0.001	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.920	-0.965	51.019	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	222	ASN	0	0.004	0.015	44.466	0.002	0.002	0.000	0.000	0.000	0.000
215	A	223	TYR	0	-0.004	-0.034	48.866	0.000	0.000	0.000	0.000	0.000	0.000
216	A	224	VAL	0	-0.009	0.000	44.343	0.001	0.001	0.000	0.000	0.000	0.000
217	A	225	THR	0	0.029	0.009	44.987	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	LYS	1	0.880	0.977	46.916	0.033	0.033	0.000	0.000	0.000	0.000
219	A	227	ARG	1	0.767	0.855	49.771	0.034	0.034	0.000	0.000	0.000	0.000
220	A	228	GLN	0	-0.023	-0.014	44.239	0.002	0.002	0.000	0.000	0.000	0.000
221	A	229	SER	0	0.057	0.017	47.654	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	230	LEU	0	-0.027	-0.002	48.764	0.001	0.001	0.000	0.000	0.000	0.000
223	A	231	LYS	1	0.785	0.891	48.273	0.035	0.035	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.020	0.000	44.616	0.001	0.001	0.000	0.000	0.000	0.000
225	A	233	LEU	0	0.024	0.018	48.426	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	GLY	0	0.016	-0.007	51.517	0.001	0.001	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.818	-0.899	47.377	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	236	LEU	0	-0.004	-0.003	46.519	0.001	0.001	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.053	-0.020	50.314	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	LEU	0	-0.009	0.005	52.843	0.002	0.002	0.000	0.000	0.000	0.000
231	A	239	ASP	-1	-0.802	-0.882	47.935	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.975	0.973	51.396	0.024	0.024	0.000	0.000	0.000	0.000
233	A	241	HIS	0	-0.070	-0.044	48.325	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	ASN	0	0.012	0.005	48.589	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	243	PHE	0	0.004	0.005	52.106	0.001	0.001	0.000	0.000	0.000	0.000
236	A	244	THR	0	0.018	-0.012	54.227	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.012	0.022	51.181	0.001	0.001	0.000	0.000	0.000	0.000
238	A	246	MET	0	-0.002	-0.002	54.635	0.001	0.001	0.000	0.000	0.000	0.000
239	A	247	THR	0	-0.034	-0.031	56.742	0.001	0.001	0.000	0.000	0.000	0.000
240	A	248	LYS	1	0.817	0.902	55.894	0.032	0.032	0.000	0.000	0.000	0.000
241	A	249	TYR	0	0.041	0.032	55.803	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	ILE	0	0.008	-0.005	58.423	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.065	-0.022	61.576	0.001	0.001	0.000	0.000	0.000	0.000
244	A	252	LYS	1	0.883	0.920	60.664	0.026	0.026	0.000	0.000	0.000	0.000
245	A	253	PRO	0	0.013	0.000	63.568	0.000	0.000	0.000	0.000	0.000	0.000
246	A	254	GLU	-1	-0.805	-0.897	62.250	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	255	ASN	0	0.038	0.024	58.550	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	256	LEU	0	0.012	0.017	61.057	0.000	0.000	0.000	0.000	0.000	0.000
249	A	257	LYS	1	0.821	0.895	63.859	0.024	0.024	0.000	0.000	0.000	0.000
250	A	258	LEU	0	0.040	0.030	57.434	0.000	0.000	0.000	0.000	0.000	0.000
251	A	259	MET	0	0.027	0.024	56.199	0.000	0.000	0.000	0.000	0.000	0.000
252	A	260	MET	0	-0.040	-0.028	61.393	0.001	0.001	0.000	0.000	0.000	0.000
253	A	261	ASN	0	-0.050	-0.013	63.139	0.001	0.001	0.000	0.000	0.000	0.000
254	A	262	LEU	0	0.054	0.016	57.036	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.029	-0.015	60.745	0.000	0.000	0.000	0.000	0.000	0.000
256	A	264	ARG	1	0.826	0.911	62.817	0.021	0.021	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.770	-0.874	58.713	-0.029	-0.029	0.000	0.000	0.000	0.000
258	A	266	LYS	1	0.971	0.983	57.820	0.030	0.030	0.000	0.000	0.000	0.000
259	A	267	SER	0	-0.014	0.016	56.778	0.000	0.000	0.000	0.000	0.000	0.000
260	A	268	ARG	1	0.870	0.889	58.713	0.021	0.021	0.000	0.000	0.000	0.000
261	A	269	ASN	0	0.050	0.020	53.695	0.000	0.000	0.000	0.000	0.000	0.000
262	A	270	ILE	0	-0.008	0.018	53.648	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	GLN	0	0.024	-0.002	56.327	0.000	0.000	0.000	0.000	0.000	0.000
264	A	272	PHE	0	-0.002	0.010	54.527	0.000	0.000	0.000	0.000	0.000	0.000
265	A	273	GLU	-1	-0.686	-0.834	52.430	-0.031	-0.031	0.000	0.000	0.000	0.000
266	A	274	ALA	0	0.022	0.014	55.508	0.000	0.000	0.000	0.000	0.000	0.000
267	A	275	PHE	0	-0.033	-0.025	58.275	0.001	0.001	0.000	0.000	0.000	0.000
268	A	276	HIS	0	0.014	-0.004	55.871	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	VAL	0	0.036	0.030	55.274	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	PHE	0	-0.025	-0.028	57.803	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	LYS	1	0.805	0.895	57.796	0.024	0.024	0.000	0.000	0.000	0.000
272	A	280	VAL	0	0.024	0.012	57.646	0.001	0.001	0.000	0.000	0.000	0.000
273	A	281	PHE	0	-0.009	-0.004	59.560	0.001	0.001	0.000	0.000	0.000	0.000
274	A	282	VAL	0	-0.033	-0.018	63.701	0.001	0.001	0.000	0.000	0.000	0.000
275	A	283	ALA	0	0.021	0.014	63.290	0.001	0.001	0.000	0.000	0.000	0.000
276	A	284	ASN	0	-0.008	0.013	63.873	0.001	0.001	0.000	0.000	0.000	0.000
277	A	285	PRO	0	0.020	0.022	65.489	0.000	0.000	0.000	0.000	0.000	0.000
278	A	286	ASN	0	-0.004	0.002	66.205	0.001	0.001	0.000	0.000	0.000	0.000
279	A	287	LYS	1	0.822	0.910	67.587	0.018	0.018	0.000	0.000	0.000	0.000
280	A	288	THR	0	0.055	0.025	67.115	0.001	0.001	0.000	0.000	0.000	0.000
281	A	289	PRO	0	0.065	0.023	69.843	0.000	0.000	0.000	0.000	0.000	0.000
282	A	290	PRO	0	0.000	-0.013	69.495	0.000	0.000	0.000	0.000	0.000	0.000
283	A	291	ILE	0	-0.005	0.020	65.302	0.000	0.000	0.000	0.000	0.000	0.000
284	A	292	LEU	0	0.031	0.007	69.347	0.000	0.000	0.000	0.000	0.000	0.000
285	A	293	ASP	-1	-0.780	-0.880	72.423	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	294	ILE	0	-0.005	0.000	69.054	0.000	0.000	0.000	0.000	0.000	0.000
287	A	295	LEU	0	0.003	0.005	68.085	0.000	0.000	0.000	0.000	0.000	0.000
288	A	296	LEU	0	0.028	0.016	72.039	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	LYS	1	0.803	0.884	75.533	0.017	0.017	0.000	0.000	0.000	0.000
290	A	298	ASN	0	-0.068	-0.050	72.355	0.000	0.000	0.000	0.000	0.000	0.000
291	A	299	GLN	0	0.043	0.031	73.973	0.000	0.000	0.000	0.000	0.000	0.000
292	A	300	THR	0	0.034	-0.001	75.009	0.000	0.000	0.000	0.000	0.000	0.000
293	A	301	LYS	1	0.887	0.943	73.651	0.018	0.018	0.000	0.000	0.000	0.000
294	A	302	LEU	0	-0.019	-0.005	68.695	0.000	0.000	0.000	0.000	0.000	0.000
295	A	303	ILE	0	0.023	0.018	71.456	0.000	0.000	0.000	0.000	0.000	0.000
296	A	304	GLU	-1	-0.825	-0.898	73.555	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	305	PHE	0	-0.036	-0.013	65.340	0.000	0.000	0.000	0.000	0.000	0.000
298	A	306	LEU	0	0.023	-0.005	66.606	0.000	0.000	0.000	0.000	0.000	0.000
299	A	307	SER	0	-0.024	-0.026	69.329	0.000	0.000	0.000	0.000	0.000	0.000
300	A	308	LYS	1	0.809	0.905	70.713	0.016	0.016	0.000	0.000	0.000	0.000
301	A	309	PHE	0	-0.037	0.001	61.549	0.000	0.000	0.000	0.000	0.000	0.000
302	A	310	GLN	0	0.019	0.004	60.112	0.000	0.000	0.000	0.000	0.000	0.000
303	A	311	ASN	0	0.013	-0.010	64.492	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	312	ASP	-1	-0.805	-0.868	64.820	-0.019	-0.019	0.000	0.000	0.000	0.000
305	A	313	ARG	1	0.776	0.901	56.681	0.023	0.023	0.000	0.000	0.000	0.000
306	A	314	ALA	0	0.003	-0.003	62.440	0.000	0.000	0.000	0.000	0.000	0.000
307	A	315	GLU	-1	-0.949	-0.959	58.015	-0.020	-0.020	0.000	0.000	0.000	0.000
308	A	316	ASP	-1	-0.762	-0.875	58.027	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	317	GLU	-1	-0.964	-0.995	59.570	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	318	GLN	0	0.010	-0.003	57.565	0.000	0.000	0.000	0.000	0.000	0.000
311	A	319	PHE	0	0.004	-0.002	60.144	0.000	0.000	0.000	0.000	0.000	0.000
312	A	320	SER	0	-0.025	-0.023	61.922	0.000	0.000	0.000	0.000	0.000	0.000
313	A	321	ASP	-1	-0.857	-0.907	64.492	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	322	GLU	-1	-0.803	-0.897	59.919	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	323	LYS	1	0.832	0.924	64.634	0.018	0.018	0.000	0.000	0.000	0.000
316	A	324	THR	0	-0.025	-0.014	66.891	0.000	0.000	0.000	0.000	0.000	0.000
317	A	325	TYR	0	0.001	-0.005	65.608	0.000	0.000	0.000	0.000	0.000	0.000
318	A	326	LEU	0	-0.020	-0.004	63.951	0.000	0.000	0.000	0.000	0.000	0.000
319	A	327	ILE	0	-0.021	-0.010	68.530	0.000	0.000	0.000	0.000	0.000	0.000
320	A	328	LYS	1	0.763	0.860	71.876	0.014	0.014	0.000	0.000	0.000	0.000
321	A	329	GLN	0	0.056	0.010	68.732	0.000	0.000	0.000	0.000	0.000	0.000
322	A	330	ILE	0	-0.037	-0.012	69.714	0.000	0.000	0.000	0.000	0.000	0.000
323	A	331	ARG	1	0.910	0.947	73.065	0.014	0.014	0.000	0.000	0.000	0.000
324	A	332	ASP	-1	-0.808	-0.860	74.650	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	333	LEU	0	-0.069	-0.016	71.942	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:9:ALA)