FMO DATABASE

FMODB ID: 3QV4L

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	OptH
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	-4942578.417303
FMO2-HF: Nuclear repulsion	4809488.448103
FMO2-HF: Total energy	-133089.969201
FMO2-MP2: Total energy	-133477.069178

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.
-3.915	-7.756	12.352	-3.04	-5.468	-0.037

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 : -0.009 / q_NPA : -0.011

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	0.073	0.034	2.071	-0.077	-4.965	9.150	-1.196	-3.066	-0.027
4	A	12	PRO	0	0.040	0.011	4.302	-1.109	-0.963	-0.001	-0.023	-0.122	0.000
5	A	13	ALA	0	0.047	0.024	6.822	-0.157	-0.157	0.000	0.000	0.000	0.000
6	A	14	ASP	-1	-0.907	-0.948	2.350	-3.212	-2.895	3.165	-1.667	-1.814	-0.009
7	A	15	ILE	0	-0.041	-0.017	3.558	-0.459	0.047	0.040	-0.137	-0.408	-0.001
8	A	16	VAL	0	0.024	0.012	4.345	0.419	0.466	-0.001	-0.010	-0.036	0.000
9	A	17	LYS	1	0.929	0.975	6.218	0.849	0.849	0.000	0.000	0.000	0.000
10	A	18	ASN	0	-0.017	-0.003	4.285	0.228	0.259	-0.001	-0.007	-0.022	0.000
11	A	19	LEU	0	0.037	0.021	6.308	0.195	0.195	0.000	0.000	0.000	0.000
12	A	20	LYS	1	0.888	0.922	9.041	0.480	0.480	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.871	-0.937	9.387	-0.532	-0.532	0.000	0.000	0.000	0.000
14	A	22	ASN	0	-0.056	-0.046	9.050	0.157	0.157	0.000	0.000	0.000	0.000
15	A	23	MET	0	0.005	0.010	12.256	0.050	0.050	0.000	0.000	0.000	0.000
16	A	24	THR	0	0.033	0.025	14.475	0.032	0.032	0.000	0.000	0.000	0.000
17	A	25	ILE	0	-0.155	-0.080	13.379	0.046	0.046	0.000	0.000	0.000	0.000
18	A	26	LEU	0	-0.003	-0.002	15.872	0.028	0.028	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.820	-0.903	18.284	-0.224	-0.224	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.819	0.951	17.946	0.238	0.238	0.000	0.000	0.000	0.000
21	A	29	GLN	0	-0.076	-0.057	21.787	0.021	0.021	0.000	0.000	0.000	0.000
22	A	30	ASP	-1	-0.913	-0.952	24.558	-0.111	-0.111	0.000	0.000	0.000	0.000
23	A	31	ILE	0	-0.079	-0.052	26.392	0.009	0.009	0.000	0.000	0.000	0.000
24	A	32	SER	0	-0.003	0.014	26.156	0.007	0.007	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.847	-0.919	22.317	-0.133	-0.133	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.977	0.983	21.887	0.097	0.097	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.796	0.884	18.032	0.155	0.155	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.054	0.033	17.063	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.818	-0.911	17.332	-0.172	-0.172	0.000	0.000	0.000	0.000
30	A	38	LYS	1	0.829	0.910	10.681	0.308	0.308	0.000	0.000	0.000	0.000
31	A	39	ALA	0	0.041	0.025	12.772	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	40	SER	0	0.074	0.025	12.967	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	41	GLU	-1	-0.935	-0.968	13.140	-0.205	-0.205	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.842	-0.898	6.758	-0.679	-0.679	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.010	0.003	9.183	-0.143	-0.143	0.000	0.000	0.000	0.000
36	A	44	SER	0	0.033	0.003	11.227	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.802	0.889	6.586	0.595	0.595	0.000	0.000	0.000	0.000
38	A	46	SER	0	-0.018	-0.010	6.877	-0.212	-0.212	0.000	0.000	0.000	0.000
39	A	47	LEU	0	0.009	-0.004	8.023	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.012	-0.003	11.346	0.045	0.045	0.000	0.000	0.000	0.000
41	A	49	SER	0	0.032	0.011	7.303	0.057	0.057	0.000	0.000	0.000	0.000
42	A	50	MET	0	-0.033	-0.005	8.881	0.096	0.096	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.854	0.901	10.510	0.274	0.274	0.000	0.000	0.000	0.000
44	A	52	GLU	-1	-0.824	-0.902	10.414	0.008	0.008	0.000	0.000	0.000	0.000
45	A	53	ILE	0	-0.084	-0.039	7.453	0.061	0.061	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.058	-0.021	11.746	0.045	0.045	0.000	0.000	0.000	0.000
47	A	55	TYR	0	-0.088	-0.057	15.222	0.033	0.033	0.000	0.000	0.000	0.000
48	A	56	GLY	0	0.030	0.004	14.573	0.013	0.013	0.000	0.000	0.000	0.000
49	A	57	THR	0	-0.017	0.007	15.314	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	58	ASN	0	-0.051	-0.084	16.107	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.968	-0.955	12.539	0.034	0.034	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.767	0.876	6.845	-0.103	-0.103	0.000	0.000	0.000	0.000
53	A	61	GLU	-1	-0.827	-0.902	11.193	0.292	0.292	0.000	0.000	0.000	0.000
54	A	62	PRO	0	-0.004	0.025	13.260	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	63	GLN	0	-0.035	-0.038	13.354	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	64	THR	0	0.052	0.020	14.918	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.883	-0.956	15.409	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.014	0.009	10.560	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	67	VAL	0	0.067	0.047	11.953	-0.096	-0.096	0.000	0.000	0.000	0.000
60	A	68	ALA	0	-0.056	-0.026	14.393	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	69	GLN	0	-0.002	-0.016	11.117	0.009	0.009	0.000	0.000	0.000	0.000
62	A	70	LEU	0	0.020	0.011	9.527	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	71	ALA	0	-0.018	-0.015	11.958	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	72	GLN	0	-0.030	-0.022	15.000	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	73	GLU	-1	-0.887	-0.950	10.020	-0.495	-0.495	0.000	0.000	0.000	0.000
66	A	74	LEU	0	0.000	0.031	12.359	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	75	TYR	0	-0.058	-0.043	13.957	0.033	0.033	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.001	-0.005	14.656	0.038	0.038	0.000	0.000	0.000	0.000
69	A	77	SER	0	-0.042	-0.048	12.292	0.014	0.014	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.003	0.001	14.418	0.008	0.008	0.000	0.000	0.000	0.000
71	A	79	LEU	0	0.012	0.002	10.927	0.022	0.022	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.014	0.001	15.075	0.013	0.013	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.015	-0.012	17.681	0.024	0.024	0.000	0.000	0.000	0.000
74	A	82	THR	0	0.008	0.013	15.946	0.002	0.002	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.027	0.018	13.761	0.012	0.012	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.029	-0.011	17.840	0.016	0.016	0.000	0.000	0.000	0.000
77	A	85	ALA	0	-0.032	-0.019	21.223	0.016	0.016	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.843	-0.921	18.852	-0.219	-0.219	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.001	-0.006	20.221	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	88	GLN	0	-0.085	-0.077	21.528	0.000	0.000	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.034	-0.003	19.609	0.009	0.009	0.000	0.000	0.000	0.000
82	A	90	ILE	0	0.002	0.026	16.147	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	91	ASP	-1	-0.819	-0.898	18.613	-0.176	-0.176	0.000	0.000	0.000	0.000
84	A	92	PHE	0	-0.045	-0.034	20.759	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.893	-0.972	19.836	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	94	GLY	0	0.068	0.044	17.242	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	95	LYS	1	0.798	0.881	17.936	0.139	0.139	0.000	0.000	0.000	0.000
88	A	96	LYS	1	0.933	0.964	20.498	0.107	0.107	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.795	-0.861	15.785	-0.199	-0.199	0.000	0.000	0.000	0.000
90	A	98	VAL	0	-0.004	-0.003	16.041	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	99	ALA	0	-0.005	-0.019	17.755	0.005	0.005	0.000	0.000	0.000	0.000
92	A	100	GLN	0	0.003	0.021	18.959	0.018	0.018	0.000	0.000	0.000	0.000
93	A	101	ILE	0	0.031	0.011	13.314	0.009	0.009	0.000	0.000	0.000	0.000
94	A	102	PHE	0	-0.008	0.001	17.338	0.009	0.009	0.000	0.000	0.000	0.000
95	A	103	ASN	0	0.029	-0.018	19.414	0.009	0.009	0.000	0.000	0.000	0.000
96	A	104	ASP	-1	-0.918	-0.937	18.617	-0.125	-0.125	0.000	0.000	0.000	0.000
97	A	105	ILE	0	0.044	0.011	15.605	0.014	0.014	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.065	0.015	19.499	0.014	0.014	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.898	0.950	22.971	0.091	0.091	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.977	1.016	18.589	0.162	0.162	0.000	0.000	0.000	0.000
101	A	109	GLN	0	-0.031	-0.028	22.786	0.001	0.001	0.000	0.000	0.000	0.000
102	A	110	ILE	0	-0.015	-0.003	21.607	0.002	0.002	0.000	0.000	0.000	0.000
103	A	111	GLY	0	0.021	0.016	25.567	0.001	0.001	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.049	-0.033	29.179	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	113	ARG	1	0.860	0.914	25.709	0.079	0.079	0.000	0.000	0.000	0.000
106	A	114	THR	0	0.054	0.019	26.414	0.002	0.002	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.007	-0.006	22.451	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	116	THR	0	0.044	-0.003	21.321	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	117	VAL	0	0.031	0.023	23.126	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.830	-0.901	26.172	-0.086	-0.086	0.000	0.000	0.000	0.000
111	A	119	TYR	0	-0.016	0.000	19.404	0.000	0.000	0.000	0.000	0.000	0.000
112	A	120	LEU	0	0.044	0.006	22.782	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	121	CYS	0	-0.078	-0.023	25.658	0.007	0.007	0.000	0.000	0.000	0.000
114	A	122	THR	0	-0.095	-0.051	25.739	0.004	0.004	0.000	0.000	0.000	0.000
115	A	123	GLN	0	-0.025	-0.011	22.344	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	124	GLN	0	0.051	0.010	25.773	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	125	ASN	0	0.025	0.005	26.204	0.011	0.011	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.037	0.028	21.526	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.023	0.004	25.379	0.002	0.002	0.000	0.000	0.000	0.000
120	A	128	PHE	0	0.032	0.007	28.453	0.005	0.005	0.000	0.000	0.000	0.000
121	A	129	MET	0	-0.087	-0.025	23.656	0.006	0.006	0.000	0.000	0.000	0.000
122	A	130	LEU	0	-0.016	-0.001	24.635	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	131	LEU	0	-0.033	-0.011	28.203	0.004	0.004	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.925	0.953	30.738	0.086	0.086	0.000	0.000	0.000	0.000
125	A	133	GLY	0	0.089	0.025	29.165	0.001	0.001	0.000	0.000	0.000	0.000
126	A	134	TYR	0	-0.019	-0.007	30.022	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	GLU	-1	-0.832	-0.902	33.152	-0.070	-0.070	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.002	0.009	29.800	0.001	0.001	0.000	0.000	0.000	0.000
129	A	137	PRO	0	-0.002	-0.013	30.555	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	138	ASP	-1	-0.857	-0.911	27.553	-0.111	-0.111	0.000	0.000	0.000	0.000
131	A	139	ILE	0	0.024	0.002	24.922	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	140	ALA	0	-0.019	0.015	27.364	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	141	LEU	0	0.008	-0.009	29.735	0.000	0.000	0.000	0.000	0.000	0.000
134	A	142	ASN	0	-0.046	-0.019	24.337	0.003	0.003	0.000	0.000	0.000	0.000
135	A	143	CYS	0	0.013	0.016	26.166	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	144	GLY	0	0.053	0.030	27.242	0.001	0.001	0.000	0.000	0.000	0.000
137	A	145	ILE	0	-0.045	-0.024	25.980	0.004	0.004	0.000	0.000	0.000	0.000
138	A	146	MET	0	-0.005	0.015	22.339	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.014	0.020	25.989	0.002	0.002	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.868	0.892	29.055	0.079	0.079	0.000	0.000	0.000	0.000
141	A	149	GLU	-1	-0.939	-0.969	26.281	-0.079	-0.079	0.000	0.000	0.000	0.000
142	A	150	CYS	0	-0.062	-0.029	26.436	0.000	0.000	0.000	0.000	0.000	0.000
143	A	151	ILE	0	0.001	0.003	28.465	0.004	0.004	0.000	0.000	0.000	0.000
144	A	152	ARG	1	0.958	0.977	29.779	0.071	0.071	0.000	0.000	0.000	0.000
145	A	153	HIS	0	-0.062	-0.033	27.429	0.009	0.009	0.000	0.000	0.000	0.000
146	A	154	GLU	-1	-0.879	-0.941	32.212	-0.053	-0.053	0.000	0.000	0.000	0.000
147	A	155	PRO	0	-0.027	-0.023	31.992	0.000	0.000	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.010	0.007	27.497	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	157	ALA	0	0.024	0.017	31.883	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.965	0.987	34.905	0.057	0.057	0.000	0.000	0.000	0.000
151	A	159	ILE	0	-0.015	-0.001	31.434	0.002	0.002	0.000	0.000	0.000	0.000
152	A	160	THR	0	0.000	0.001	33.009	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.023	-0.007	35.134	0.001	0.001	0.000	0.000	0.000	0.000
154	A	162	CYS	0	-0.071	-0.035	38.516	0.004	0.004	0.000	0.000	0.000	0.000
155	A	163	SER	0	-0.029	0.005	36.457	0.001	0.001	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.840	-0.919	38.599	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	165	GLN	0	0.074	0.020	35.942	0.001	0.001	0.000	0.000	0.000	0.000
158	A	166	PHE	0	0.018	0.030	38.255	0.000	0.000	0.000	0.000	0.000	0.000
159	A	167	TYR	0	0.005	-0.025	39.376	0.002	0.002	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.845	-0.917	38.239	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	169	PHE	0	-0.010	-0.016	35.269	0.000	0.000	0.000	0.000	0.000	0.000
162	A	170	PHE	0	0.007	0.001	40.086	0.001	0.001	0.000	0.000	0.000	0.000
163	A	171	ARG	1	0.820	0.917	38.776	0.064	0.064	0.000	0.000	0.000	0.000
164	A	172	TYR	0	-0.060	-0.052	35.631	0.000	0.000	0.000	0.000	0.000	0.000
165	A	173	VAL	0	-0.011	-0.009	39.811	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	GLU	-1	-0.929	-0.961	41.956	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	175	MET	0	-0.078	-0.017	36.879	0.001	0.001	0.000	0.000	0.000	0.000
168	A	176	SER	0	0.011	0.000	42.278	0.001	0.001	0.000	0.000	0.000	0.000
169	A	177	THR	0	0.033	0.009	37.432	0.002	0.002	0.000	0.000	0.000	0.000
170	A	178	PHE	0	-0.044	-0.035	39.675	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	179	ASP	-1	-0.864	-0.918	36.318	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	180	ILE	0	-0.025	-0.017	33.278	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.028	0.016	36.405	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	182	SER	0	-0.054	-0.030	39.149	0.001	0.001	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.794	-0.878	33.009	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	184	ALA	0	0.047	0.011	35.953	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	185	PHE	0	0.013	0.003	36.963	0.001	0.001	0.000	0.000	0.000	0.000
178	A	186	ALA	0	-0.024	-0.001	36.112	0.002	0.002	0.000	0.000	0.000	0.000
179	A	187	THR	0	-0.011	-0.021	33.748	0.001	0.001	0.000	0.000	0.000	0.000
180	A	188	PHE	0	-0.007	0.008	36.180	0.001	0.001	0.000	0.000	0.000	0.000
181	A	189	LYS	1	0.971	0.980	39.461	0.042	0.042	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.848	-0.899	36.083	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	191	LEU	0	0.023	0.011	35.827	0.001	0.001	0.000	0.000	0.000	0.000
184	A	192	LEU	0	-0.008	0.019	38.787	0.002	0.002	0.000	0.000	0.000	0.000
185	A	193	THR	0	-0.082	-0.021	41.337	0.003	0.003	0.000	0.000	0.000	0.000
186	A	194	ARG	1	0.828	0.911	34.926	0.058	0.058	0.000	0.000	0.000	0.000
187	A	195	HIS	0	-0.012	-0.008	35.073	0.005	0.005	0.000	0.000	0.000	0.000
188	A	196	LYS	1	0.895	0.949	40.558	0.035	0.035	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.062	0.028	44.111	0.000	0.000	0.000	0.000	0.000	0.000
190	A	198	LEU	0	0.018	0.024	39.233	0.000	0.000	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.028	-0.054	42.846	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.005	0.000	44.088	0.001	0.001	0.000	0.000	0.000	0.000
193	A	201	GLU	-1	-0.928	-0.962	45.584	-0.041	-0.041	0.000	0.000	0.000	0.000
194	A	202	PHE	0	-0.006	-0.004	43.638	0.001	0.001	0.000	0.000	0.000	0.000
195	A	203	LEU	0	0.010	0.002	46.087	0.001	0.001	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.930	-0.986	48.787	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	205	GLN	0	-0.103	-0.049	47.675	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	HIS	0	-0.016	0.000	45.690	0.001	0.001	0.000	0.000	0.000	0.000
199	A	207	TYR	0	-0.004	0.000	49.623	0.000	0.000	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.910	-0.974	52.254	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	209	ARG	1	0.828	0.902	45.341	0.048	0.048	0.000	0.000	0.000	0.000
202	A	210	PHE	0	0.058	0.035	44.897	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	211	PHE	0	0.012	-0.015	49.200	0.000	0.000	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.040	0.001	52.168	0.001	0.001	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.893	-0.952	47.704	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	214	TYR	0	-0.058	-0.038	46.802	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	215	GLU	-1	-0.934	-0.972	50.284	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	216	LYS	1	0.903	0.951	50.691	0.039	0.039	0.000	0.000	0.000	0.000
209	A	217	LEU	0	0.058	0.043	45.787	0.000	0.000	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.085	-0.042	49.965	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	HIS	0	-0.132	-0.078	53.013	0.003	0.003	0.000	0.000	0.000	0.000
212	A	220	SER	0	0.002	-0.002	49.251	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.908	-0.953	50.495	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	222	ASN	0	0.020	0.040	44.500	0.002	0.002	0.000	0.000	0.000	0.000
215	A	223	TYR	0	0.045	0.015	48.696	0.001	0.001	0.000	0.000	0.000	0.000
216	A	224	VAL	0	-0.004	-0.009	44.304	0.001	0.001	0.000	0.000	0.000	0.000
217	A	225	THR	0	0.050	0.022	45.206	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	LYS	1	0.952	1.038	46.946	0.028	0.028	0.000	0.000	0.000	0.000
219	A	227	ARG	1	0.890	0.941	49.528	0.028	0.028	0.000	0.000	0.000	0.000
220	A	228	GLN	0	-0.041	-0.020	44.211	0.001	0.001	0.000	0.000	0.000	0.000
221	A	229	SER	0	0.043	-0.015	47.500	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	230	LEU	0	-0.020	-0.010	48.587	0.001	0.001	0.000	0.000	0.000	0.000
223	A	231	LYS	1	0.900	0.959	47.447	0.030	0.030	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.001	0.013	44.660	0.001	0.001	0.000	0.000	0.000	0.000
225	A	233	LEU	0	0.006	0.006	48.460	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	GLY	0	0.014	-0.001	51.389	0.001	0.001	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.913	-0.971	46.960	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	236	LEU	0	-0.021	-0.007	46.398	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.060	-0.028	50.173	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	LEU	0	-0.019	0.005	51.956	0.001	0.001	0.000	0.000	0.000	0.000
231	A	239	ASP	-1	-0.870	-0.927	48.487	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.997	0.983	51.435	0.022	0.022	0.000	0.000	0.000	0.000
233	A	241	HIS	0	-0.043	-0.035	47.948	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	ASN	0	0.061	0.048	48.222	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	243	PHE	0	-0.007	-0.001	51.870	0.001	0.001	0.000	0.000	0.000	0.000
236	A	244	THR	0	-0.019	-0.018	54.782	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.024	0.023	51.457	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	MET	0	-0.015	-0.004	54.735	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	THR	0	-0.013	-0.008	56.632	0.001	0.001	0.000	0.000	0.000	0.000
240	A	248	LYS	1	0.942	0.978	56.504	0.030	0.030	0.000	0.000	0.000	0.000
241	A	249	TYR	0	0.064	0.060	56.228	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	ILE	0	-0.067	-0.036	58.303	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.077	-0.065	61.298	0.001	0.001	0.000	0.000	0.000	0.000
244	A	252	LYS	1	0.942	0.969	60.530	0.026	0.026	0.000	0.000	0.000	0.000
245	A	253	PRO	0	0.021	-0.008	63.277	0.000	0.000	0.000	0.000	0.000	0.000
246	A	254	GLU	-1	-0.893	-0.958	62.290	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	255	ASN	0	0.032	0.029	58.668	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	256	LEU	0	0.009	0.013	60.859	0.000	0.000	0.000	0.000	0.000	0.000
249	A	257	LYS	1	0.905	0.945	63.380	0.021	0.021	0.000	0.000	0.000	0.000
250	A	258	LEU	0	0.054	0.031	57.236	0.001	0.001	0.000	0.000	0.000	0.000
251	A	259	MET	0	0.039	0.034	56.505	0.000	0.000	0.000	0.000	0.000	0.000
252	A	260	MET	0	-0.046	-0.028	61.194	0.001	0.001	0.000	0.000	0.000	0.000
253	A	261	ASN	0	-0.095	-0.051	62.912	0.001	0.001	0.000	0.000	0.000	0.000
254	A	262	LEU	0	0.039	0.014	56.920	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.012	0.000	60.688	0.000	0.000	0.000	0.000	0.000	0.000
256	A	264	ARG	1	0.861	0.938	62.857	0.018	0.018	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.831	-0.905	58.937	-0.023	-0.023	0.000	0.000	0.000	0.000
258	A	266	LYS	1	0.979	0.990	57.768	0.025	0.025	0.000	0.000	0.000	0.000
259	A	267	SER	0	-0.024	-0.009	56.151	0.000	0.000	0.000	0.000	0.000	0.000
260	A	268	ARG	1	0.945	0.961	58.510	0.017	0.017	0.000	0.000	0.000	0.000
261	A	269	ASN	0	-0.012	-0.024	53.428	0.001	0.001	0.000	0.000	0.000	0.000
262	A	270	ILE	0	0.018	0.027	53.547	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	GLN	0	-0.008	-0.013	56.356	0.000	0.000	0.000	0.000	0.000	0.000
264	A	272	PHE	0	-0.046	-0.018	54.832	0.000	0.000	0.000	0.000	0.000	0.000
265	A	273	GLU	-1	-0.840	-0.941	52.401	-0.026	-0.026	0.000	0.000	0.000	0.000
266	A	274	ALA	0	0.033	0.019	55.305	0.000	0.000	0.000	0.000	0.000	0.000
267	A	275	PHE	0	-0.036	-0.007	57.828	0.000	0.000	0.000	0.000	0.000	0.000
268	A	276	HIS	0	0.012	-0.008	55.541	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	VAL	0	0.019	0.017	55.049	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	PHE	0	-0.024	-0.030	57.652	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	LYS	1	0.880	0.949	57.034	0.021	0.021	0.000	0.000	0.000	0.000
272	A	280	VAL	0	-0.016	-0.008	57.297	0.001	0.001	0.000	0.000	0.000	0.000
273	A	281	PHE	0	0.007	0.004	59.085	0.000	0.000	0.000	0.000	0.000	0.000
274	A	282	VAL	0	-0.026	-0.007	63.219	0.001	0.001	0.000	0.000	0.000	0.000
275	A	283	ALA	0	0.005	0.016	63.443	0.001	0.001	0.000	0.000	0.000	0.000
276	A	284	ASN	0	0.030	0.030	63.883	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	PRO	0	0.014	0.023	65.259	0.000	0.000	0.000	0.000	0.000	0.000
278	A	286	ASN	0	-0.021	-0.008	66.305	0.001	0.001	0.000	0.000	0.000	0.000
279	A	287	LYS	1	0.822	0.896	67.702	0.016	0.016	0.000	0.000	0.000	0.000
280	A	288	THR	0	0.056	0.028	66.917	0.001	0.001	0.000	0.000	0.000	0.000
281	A	289	PRO	0	0.092	0.025	69.735	0.000	0.000	0.000	0.000	0.000	0.000
282	A	290	PRO	0	0.002	0.012	69.399	0.000	0.000	0.000	0.000	0.000	0.000
283	A	291	ILE	0	-0.009	0.010	65.277	0.000	0.000	0.000	0.000	0.000	0.000
284	A	292	LEU	0	0.021	-0.001	69.138	0.000	0.000	0.000	0.000	0.000	0.000
285	A	293	ASP	-1	-0.868	-0.950	72.258	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	294	ILE	0	-0.032	-0.015	68.495	0.000	0.000	0.000	0.000	0.000	0.000
287	A	295	LEU	0	0.023	0.019	68.288	0.000	0.000	0.000	0.000	0.000	0.000
288	A	296	LEU	0	0.039	0.017	72.082	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	LYS	1	0.862	0.942	75.030	0.016	0.016	0.000	0.000	0.000	0.000
290	A	298	ASN	0	-0.130	-0.079	72.152	0.000	0.000	0.000	0.000	0.000	0.000
291	A	299	GLN	0	0.027	0.020	73.607	0.000	0.000	0.000	0.000	0.000	0.000
292	A	300	THR	0	0.023	-0.006	75.037	0.000	0.000	0.000	0.000	0.000	0.000
293	A	301	LYS	1	0.952	0.968	73.411	0.015	0.015	0.000	0.000	0.000	0.000
294	A	302	LEU	0	0.001	0.003	68.510	0.000	0.000	0.000	0.000	0.000	0.000
295	A	303	ILE	0	0.003	0.012	71.396	0.000	0.000	0.000	0.000	0.000	0.000
296	A	304	GLU	-1	-0.881	-0.927	73.711	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	305	PHE	0	-0.047	-0.028	65.503	0.000	0.000	0.000	0.000	0.000	0.000
298	A	306	LEU	0	0.007	-0.013	66.209	0.000	0.000	0.000	0.000	0.000	0.000
299	A	307	SER	0	0.021	0.002	69.025	0.000	0.000	0.000	0.000	0.000	0.000
300	A	308	LYS	1	0.886	0.960	70.576	0.013	0.013	0.000	0.000	0.000	0.000
301	A	309	PHE	0	-0.030	0.012	61.366	0.000	0.000	0.000	0.000	0.000	0.000
302	A	310	GLN	0	0.059	0.031	59.763	0.000	0.000	0.000	0.000	0.000	0.000
303	A	311	ASN	0	-0.002	-0.040	64.232	0.000	0.000	0.000	0.000	0.000	0.000
304	A	312	ASP	-1	-0.850	-0.916	63.697	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	313	ARG	1	0.821	0.919	56.453	0.018	0.018	0.000	0.000	0.000	0.000
306	A	314	ALA	0	0.005	0.003	62.161	0.000	0.000	0.000	0.000	0.000	0.000
307	A	315	GLU	-1	-0.896	-0.951	58.302	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	316	ASP	-1	-0.870	-0.941	57.617	-0.018	-0.018	0.000	0.000	0.000	0.000
309	A	317	GLU	-1	-0.946	-0.978	59.479	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	318	GLN	0	0.027	0.019	57.212	0.000	0.000	0.000	0.000	0.000	0.000
311	A	319	PHE	0	-0.023	-0.007	59.730	0.000	0.000	0.000	0.000	0.000	0.000
312	A	320	SER	0	-0.018	-0.030	61.498	0.000	0.000	0.000	0.000	0.000	0.000
313	A	321	ASP	-1	-0.857	-0.919	64.315	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	322	GLU	-1	-0.880	-0.960	59.654	-0.019	-0.019	0.000	0.000	0.000	0.000
315	A	323	LYS	1	0.811	0.921	64.368	0.014	0.014	0.000	0.000	0.000	0.000
316	A	324	THR	0	-0.002	0.005	66.673	0.000	0.000	0.000	0.000	0.000	0.000
317	A	325	TYR	0	-0.002	-0.009	65.335	0.000	0.000	0.000	0.000	0.000	0.000
318	A	326	LEU	0	-0.026	-0.015	63.876	0.000	0.000	0.000	0.000	0.000	0.000
319	A	327	ILE	0	-0.011	-0.004	68.200	0.000	0.000	0.000	0.000	0.000	0.000
320	A	328	LYS	1	0.802	0.873	71.573	0.012	0.012	0.000	0.000	0.000	0.000
321	A	329	GLN	0	0.012	0.007	68.553	0.000	0.000	0.000	0.000	0.000	0.000
322	A	330	ILE	0	-0.029	-0.007	69.330	0.000	0.000	0.000	0.000	0.000	0.000
323	A	331	ARG	1	0.924	0.952	72.971	0.011	0.011	0.000	0.000	0.000	0.000
324	A	332	ASP	-1	-0.853	-0.870	75.005	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	333	LEU	0	-0.057	-0.015	71.684	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)