FMO DATABASE

FMODB ID: JL1K9

Calculation Name: 4ZQ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZQ8

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0M3

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	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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5029499.076174
FMO2-HF: Nuclear repulsion	4902138.823261
FMO2-HF: Total energy	-127360.252914
FMO2-MP2: Total energy	-127735.923228

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:28:GLY)

Summations of interaction energy for fragment #1(A:28: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.
-8.672	-5.514	0.237	-1.547	-1.849	0

Interaction energy analysis for fragmet #1(A:28:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.013

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	30	ALA	0	0.028	0.010	3.719	-1.339	0.437	-0.011	-0.864	-0.901	0.004
4	A	31	VAL	0	-0.015	-0.017	5.224	-0.570	-0.504	-0.001	-0.006	-0.059	0.000
5	A	32	PRO	0	-0.004	-0.005	8.991	0.277	0.277	0.000	0.000	0.000	0.000
6	A	33	GLY	0	-0.021	-0.010	10.007	-0.178	-0.178	0.000	0.000	0.000	0.000
7	A	34	LEU	0	0.010	0.025	9.138	-0.168	-0.168	0.000	0.000	0.000	0.000
8	A	35	ARG	1	0.856	0.917	10.804	-0.185	-0.185	0.000	0.000	0.000	0.000
9	A	36	TYR	0	0.028	0.004	5.211	-0.113	-0.113	0.000	0.000	0.000	0.000
10	A	37	ARG	1	0.828	0.898	10.462	-0.446	-0.446	0.000	0.000	0.000	0.000
11	A	38	PRO	0	-0.009	-0.002	7.400	0.000	0.000	0.000	0.000	0.000	0.000
12	A	39	ALA	0	0.088	0.064	7.090	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	40	ALA	0	-0.037	-0.016	7.609	-0.155	-0.155	0.000	0.000	0.000	0.000
14	A	41	PRO	0	-0.001	0.003	8.526	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	42	ALA	0	0.034	0.006	9.488	0.125	0.125	0.000	0.000	0.000	0.000
16	A	43	ASP	-1	-0.861	-0.943	12.241	-0.267	-0.267	0.000	0.000	0.000	0.000
17	A	44	PRO	0	0.011	-0.003	14.453	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	45	GLU	-1	-0.905	-0.945	16.197	-0.172	-0.172	0.000	0.000	0.000	0.000
19	A	46	LYS	1	0.924	0.962	18.162	0.199	0.199	0.000	0.000	0.000	0.000
20	A	47	VAL	0	-0.030	-0.006	14.090	0.004	0.004	0.000	0.000	0.000	0.000
21	A	48	GLU	-1	-0.869	-0.929	17.373	-0.262	-0.262	0.000	0.000	0.000	0.000
22	A	49	GLU	-1	-0.820	-0.895	19.882	-0.153	-0.153	0.000	0.000	0.000	0.000
23	A	50	ILE	0	-0.068	-0.037	19.619	0.020	0.020	0.000	0.000	0.000	0.000
24	A	51	ASP	-1	-0.793	-0.912	18.075	-0.375	-0.375	0.000	0.000	0.000	0.000
25	A	52	ARG	1	0.850	0.932	21.308	0.232	0.232	0.000	0.000	0.000	0.000
26	A	53	ARG	1	0.799	0.874	24.715	0.168	0.168	0.000	0.000	0.000	0.000
27	A	54	LEU	0	-0.009	0.008	21.052	0.017	0.017	0.000	0.000	0.000	0.000
28	A	55	GLU	-1	-0.844	-0.911	24.862	-0.200	-0.200	0.000	0.000	0.000	0.000
29	A	56	THR	0	-0.053	-0.030	26.293	0.016	0.016	0.000	0.000	0.000	0.000
30	A	57	TRP	0	0.005	-0.016	27.291	0.008	0.008	0.000	0.000	0.000	0.000
31	A	58	ALA	0	0.029	0.004	27.240	0.010	0.010	0.000	0.000	0.000	0.000
32	A	59	ARG	1	0.793	0.885	28.679	0.172	0.172	0.000	0.000	0.000	0.000
33	A	60	GLU	-1	-0.984	-0.982	31.990	-0.102	-0.102	0.000	0.000	0.000	0.000
34	A	61	LEU	0	-0.070	-0.020	31.623	0.010	0.010	0.000	0.000	0.000	0.000
35	A	62	ASP	-1	-0.938	-0.973	33.895	-0.103	-0.103	0.000	0.000	0.000	0.000
36	A	63	LEU	0	-0.060	-0.024	29.251	0.004	0.004	0.000	0.000	0.000	0.000
37	A	64	PHE	0	0.027	0.018	25.637	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	65	PRO	0	0.036	0.027	29.419	0.010	0.010	0.000	0.000	0.000	0.000
39	A	66	SER	0	-0.011	-0.010	32.328	0.004	0.004	0.000	0.000	0.000	0.000
40	A	67	GLU	-1	-0.933	-0.944	30.585	-0.154	-0.154	0.000	0.000	0.000	0.000
41	A	68	TRP	0	-0.056	-0.026	30.494	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	69	SER	0	-0.074	-0.068	29.429	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	70	GLY	0	0.013	0.015	25.943	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	71	ASP	-1	-0.849	-0.931	20.161	-0.339	-0.339	0.000	0.000	0.000	0.000
45	A	72	PHE	0	0.028	0.015	21.535	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	73	ALA	0	0.026	0.003	18.104	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	74	GLU	-1	-0.949	-0.968	16.545	-0.447	-0.447	0.000	0.000	0.000	0.000
48	A	75	PHE	0	-0.070	-0.033	15.909	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	76	GLN	0	-0.048	-0.019	11.061	-0.173	-0.173	0.000	0.000	0.000	0.000
50	A	77	PHE	0	0.073	0.026	14.557	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	78	GLY	0	0.063	0.031	16.961	0.016	0.016	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.838	0.909	7.014	1.627	1.627	0.000	0.000	0.000	0.000
53	A	80	ALA	0	-0.027	-0.001	12.664	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	81	VAL	0	0.086	0.041	13.670	0.034	0.034	0.000	0.000	0.000	0.000
55	A	82	VAL	0	-0.061	-0.020	14.247	0.039	0.039	0.000	0.000	0.000	0.000
56	A	83	LEU	0	-0.059	-0.033	8.621	0.005	0.005	0.000	0.000	0.000	0.000
57	A	84	GLN	0	-0.052	-0.022	12.545	0.078	0.078	0.000	0.000	0.000	0.000
58	A	85	HIS	0	0.025	-0.001	14.725	0.037	0.037	0.000	0.000	0.000	0.000
59	A	86	PRO	0	0.018	0.016	14.758	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	87	GLY	0	-0.044	-0.022	16.766	0.008	0.008	0.000	0.000	0.000	0.000
61	A	88	ALA	0	0.014	0.013	20.066	0.011	0.011	0.000	0.000	0.000	0.000
62	A	89	ALA	0	-0.058	-0.024	22.071	0.001	0.001	0.000	0.000	0.000	0.000
63	A	90	ASP	-1	-0.821	-0.888	25.158	-0.087	-0.087	0.000	0.000	0.000	0.000
64	A	91	LEU	0	0.035	0.000	22.617	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	92	GLU	-1	-0.952	-0.952	24.996	-0.096	-0.096	0.000	0.000	0.000	0.000
66	A	93	ARG	1	0.887	0.901	25.459	0.073	0.073	0.000	0.000	0.000	0.000
67	A	94	LEU	0	0.017	0.012	18.882	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	95	THR	0	-0.029	-0.025	22.250	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	96	ALA	0	-0.005	-0.005	24.390	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	97	ALA	0	0.010	0.007	21.252	0.003	0.003	0.000	0.000	0.000	0.000
71	A	98	GLY	0	0.012	0.003	20.977	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	99	LYS	1	0.867	0.923	21.947	0.115	0.115	0.000	0.000	0.000	0.000
73	A	100	LEU	0	-0.014	0.003	24.325	0.003	0.003	0.000	0.000	0.000	0.000
74	A	101	LEU	0	0.026	0.032	17.295	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	102	LEU	0	-0.031	-0.010	21.943	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	103	ALA	0	0.011	-0.018	23.352	0.004	0.004	0.000	0.000	0.000	0.000
77	A	104	GLU	-1	-0.875	-0.957	22.687	-0.125	-0.125	0.000	0.000	0.000	0.000
78	A	105	ASN	0	-0.056	-0.035	19.668	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	106	ILE	0	-0.008	0.009	23.335	0.004	0.004	0.000	0.000	0.000	0.000
80	A	107	VAL	0	0.008	0.003	26.553	0.007	0.007	0.000	0.000	0.000	0.000
81	A	108	ASP	-1	-0.908	-0.953	23.153	-0.130	-0.130	0.000	0.000	0.000	0.000
82	A	109	ASN	0	0.008	-0.002	24.647	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	110	CYS	0	-0.049	-0.022	26.325	0.006	0.006	0.000	0.000	0.000	0.000
84	A	111	TYR	0	-0.152	-0.112	29.750	0.012	0.012	0.000	0.000	0.000	0.000
85	A	112	CYS	0	-0.073	-0.036	27.446	0.013	0.013	0.000	0.000	0.000	0.000
86	A	113	GLU	-1	-0.923	-0.940	24.505	-0.126	-0.126	0.000	0.000	0.000	0.000
87	A	114	GLU	-1	-0.978	-0.971	28.081	-0.127	-0.127	0.000	0.000	0.000	0.000
88	A	115	ASP	-1	-0.923	-0.955	31.186	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	116	GLU	-1	-0.835	-0.903	34.819	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	117	GLY	0	0.023	0.018	37.612	0.001	0.001	0.000	0.000	0.000	0.000
91	A	118	ARG	1	0.944	0.951	39.251	0.065	0.065	0.000	0.000	0.000	0.000
92	A	119	GLY	0	-0.028	-0.016	42.427	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	120	GLY	0	0.024	0.020	44.333	0.001	0.001	0.000	0.000	0.000	0.000
94	A	121	ALA	0	-0.087	-0.039	43.395	0.003	0.003	0.000	0.000	0.000	0.000
95	A	122	HIS	0	-0.054	-0.039	40.389	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	123	ARG	1	0.912	0.942	40.521	0.057	0.057	0.000	0.000	0.000	0.000
97	A	124	GLY	0	0.030	0.017	39.005	0.003	0.003	0.000	0.000	0.000	0.000
98	A	125	LEU	0	0.050	0.026	31.983	0.000	0.000	0.000	0.000	0.000	0.000
99	A	126	GLY	0	0.039	0.010	35.975	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	127	GLY	0	-0.009	-0.003	37.987	0.001	0.001	0.000	0.000	0.000	0.000
101	A	128	ARG	1	0.930	0.963	34.093	0.081	0.081	0.000	0.000	0.000	0.000
102	A	129	LEU	0	0.062	0.035	31.383	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	130	ILE	0	-0.034	-0.009	35.193	0.001	0.001	0.000	0.000	0.000	0.000
104	A	131	MET	0	-0.036	-0.015	38.326	0.003	0.003	0.000	0.000	0.000	0.000
105	A	132	ALA	0	0.080	0.054	32.875	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	133	GLN	0	0.029	0.011	33.491	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	134	SER	0	-0.031	-0.026	35.764	0.001	0.001	0.000	0.000	0.000	0.000
108	A	135	ALA	0	-0.025	-0.010	34.930	0.001	0.001	0.000	0.000	0.000	0.000
109	A	136	LEU	0	-0.026	-0.021	30.967	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	137	ASP	-1	-0.963	-0.968	35.270	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	138	PRO	0	-0.058	-0.037	38.274	0.001	0.001	0.000	0.000	0.000	0.000
112	A	139	TYR	0	0.004	0.009	41.346	0.003	0.003	0.000	0.000	0.000	0.000
113	A	140	HIS	0	0.005	0.003	43.911	0.000	0.000	0.000	0.000	0.000	0.000
114	A	141	GLY	0	-0.052	-0.038	47.780	0.001	0.001	0.000	0.000	0.000	0.000
115	A	142	THR	0	-0.068	-0.027	51.170	0.000	0.000	0.000	0.000	0.000	0.000
116	A	143	PRO	0	0.078	0.022	52.239	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	144	GLU	-1	-0.915	-0.957	52.314	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	145	HIS	1	0.910	0.948	50.627	0.029	0.029	0.000	0.000	0.000	0.000
119	A	146	GLU	-1	-0.820	-0.898	48.030	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	147	GLU	-1	-0.841	-0.905	47.263	-0.047	-0.047	0.000	0.000	0.000	0.000
121	A	148	GLU	-1	-0.963	-0.994	47.841	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	149	TRP	0	-0.034	-0.016	40.428	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	150	ARG	1	0.884	0.930	43.366	0.039	0.039	0.000	0.000	0.000	0.000
124	A	151	ARG	1	0.879	0.936	42.993	0.047	0.047	0.000	0.000	0.000	0.000
125	A	152	GLY	0	0.012	0.001	43.269	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	153	VAL	0	0.020	0.014	37.687	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	154	GLN	0	-0.037	-0.035	38.492	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	155	ALA	0	-0.048	-0.003	39.843	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	156	ASP	-1	-0.864	-0.938	36.535	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	157	GLY	0	0.061	0.029	33.516	0.000	0.000	0.000	0.000	0.000	0.000
131	A	158	PRO	0	0.062	0.028	31.131	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	159	LEU	0	0.010	0.037	32.081	0.000	0.000	0.000	0.000	0.000	0.000
133	A	160	ARG	1	0.805	0.905	34.672	0.094	0.094	0.000	0.000	0.000	0.000
134	A	161	SER	0	-0.026	-0.018	29.060	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	162	TYR	0	0.028	-0.033	27.775	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	163	HIS	0	-0.086	-0.034	31.425	0.004	0.004	0.000	0.000	0.000	0.000
137	A	164	VAL	0	-0.033	-0.021	32.444	0.004	0.004	0.000	0.000	0.000	0.000
138	A	165	ALA	0	0.024	0.022	28.158	0.000	0.000	0.000	0.000	0.000	0.000
139	A	166	LEU	0	0.022	0.021	30.158	0.001	0.001	0.000	0.000	0.000	0.000
140	A	167	LYS	1	0.932	0.975	31.873	0.074	0.074	0.000	0.000	0.000	0.000
141	A	168	ASP	-1	-0.889	-0.939	30.832	-0.094	-0.094	0.000	0.000	0.000	0.000
142	A	169	TYR	0	0.017	0.001	27.387	0.001	0.001	0.000	0.000	0.000	0.000
143	A	170	ALA	0	-0.002	-0.023	30.645	0.005	0.005	0.000	0.000	0.000	0.000
144	A	171	ALA	0	-0.079	-0.027	34.007	0.005	0.005	0.000	0.000	0.000	0.000
145	A	172	LEU	0	-0.071	-0.032	29.296	0.002	0.002	0.000	0.000	0.000	0.000
146	A	173	ALA	0	-0.023	0.014	30.716	0.003	0.003	0.000	0.000	0.000	0.000
147	A	174	THR	0	-0.057	-0.062	32.618	0.001	0.001	0.000	0.000	0.000	0.000
148	A	175	PRO	0	0.039	-0.004	34.679	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	176	SER	0	0.000	0.004	35.684	0.000	0.000	0.000	0.000	0.000	0.000
150	A	177	GLN	0	-0.029	-0.005	30.184	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	178	THR	0	0.035	0.012	31.255	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	179	ASP	-1	-0.945	-0.960	33.073	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	180	ARG	1	0.783	0.886	27.816	0.024	0.024	0.000	0.000	0.000	0.000
154	A	181	PHE	0	0.006	0.006	25.759	0.003	0.003	0.000	0.000	0.000	0.000
155	A	182	VAL	0	0.063	0.036	29.854	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	183	HIS	0	-0.016	-0.009	32.458	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	184	ASP	-1	-0.818	-0.927	26.979	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	185	ILE	0	0.018	0.023	26.863	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	186	ALA	0	-0.003	0.012	29.483	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	187	ARG	1	0.808	0.889	28.921	0.014	0.014	0.000	0.000	0.000	0.000
161	A	188	LEU	0	0.050	0.040	24.706	0.005	0.005	0.000	0.000	0.000	0.000
162	A	189	HIS	0	0.018	0.031	28.002	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.024	-0.018	30.894	0.001	0.001	0.000	0.000	0.000	0.000
164	A	191	GLY	0	0.001	-0.009	28.345	0.003	0.003	0.000	0.000	0.000	0.000
165	A	192	TYR	0	0.077	0.020	24.693	0.005	0.005	0.000	0.000	0.000	0.000
166	A	193	LEU	0	-0.025	-0.009	29.383	0.001	0.001	0.000	0.000	0.000	0.000
167	A	194	ALA	0	-0.047	-0.017	30.883	0.003	0.003	0.000	0.000	0.000	0.000
168	A	195	GLU	-1	-0.923	-0.976	25.589	-0.063	-0.063	0.000	0.000	0.000	0.000
169	A	196	ALA	0	0.053	0.024	29.900	0.000	0.000	0.000	0.000	0.000	0.000
170	A	197	ALA	0	0.016	0.010	32.295	0.002	0.002	0.000	0.000	0.000	0.000
171	A	198	TRP	0	-0.040	-0.029	28.697	0.004	0.004	0.000	0.000	0.000	0.000
172	A	199	ALA	0	0.070	0.048	30.972	0.003	0.003	0.000	0.000	0.000	0.000
173	A	200	GLU	-1	-0.959	-0.974	32.836	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	201	THR	0	-0.114	-0.075	36.422	0.003	0.003	0.000	0.000	0.000	0.000
175	A	202	ARG	1	0.731	0.848	32.341	0.039	0.039	0.000	0.000	0.000	0.000
176	A	203	HIS	0	-0.058	-0.021	33.527	0.003	0.003	0.000	0.000	0.000	0.000
177	A	204	ALA	0	0.006	0.002	32.230	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	205	PRO	0	-0.020	0.025	29.255	0.006	0.006	0.000	0.000	0.000	0.000
179	A	206	LYS	1	0.985	0.973	30.596	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	207	VAL	0	0.043	0.012	25.394	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	208	TRP	0	-0.011	-0.012	27.318	0.000	0.000	0.000	0.000	0.000	0.000
182	A	209	GLU	-1	-0.874	-0.929	29.166	0.008	0.008	0.000	0.000	0.000	0.000
183	A	210	TYR	0	0.005	-0.053	21.061	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	211	LEU	0	0.000	-0.009	22.411	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	212	VAL	0	-0.027	-0.005	25.747	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	213	MET	0	-0.006	0.024	26.020	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	214	ARG	1	0.984	0.988	20.372	0.049	0.049	0.000	0.000	0.000	0.000
188	A	215	GLN	0	-0.006	0.027	23.596	0.005	0.005	0.000	0.000	0.000	0.000
189	A	216	PHE	0	-0.135	-0.060	25.510	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	217	ASN	0	-0.012	0.003	24.446	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	218	ASN	0	-0.015	-0.020	21.665	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	219	PHE	0	0.072	0.024	15.153	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	220	ARG	1	0.866	0.925	20.076	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	221	PRO	0	0.036	0.018	22.796	0.005	0.005	0.000	0.000	0.000	0.000
195	A	222	CYS	0	0.033	0.022	19.468	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	223	LEU	0	-0.032	-0.027	18.264	0.005	0.005	0.000	0.000	0.000	0.000
197	A	224	SER	0	-0.080	-0.035	21.481	0.011	0.011	0.000	0.000	0.000	0.000
198	A	225	ILE	0	0.002	0.012	22.486	0.007	0.007	0.000	0.000	0.000	0.000
199	A	226	VAL	0	-0.016	-0.008	20.395	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	227	ASP	-1	-0.730	-0.856	23.060	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	228	ALA	0	0.025	0.009	26.145	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	229	ILE	0	-0.036	-0.005	21.905	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	230	ASP	-1	-0.855	-0.930	22.047	-0.069	-0.069	0.000	0.000	0.000	0.000
204	A	231	GLY	0	-0.078	-0.040	24.760	0.007	0.007	0.000	0.000	0.000	0.000
205	A	232	TYR	0	-0.121	-0.063	25.056	0.008	0.008	0.000	0.000	0.000	0.000
206	A	233	GLU	-1	-0.807	-0.893	29.758	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	234	LEU	0	-0.070	-0.028	28.544	0.006	0.006	0.000	0.000	0.000	0.000
208	A	235	PRO	0	-0.004	-0.006	31.135	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	236	GLU	-1	-0.825	-0.918	34.084	0.002	0.002	0.000	0.000	0.000	0.000
210	A	237	ALA	0	0.046	0.021	35.313	0.003	0.003	0.000	0.000	0.000	0.000
211	A	238	LEU	0	-0.081	-0.058	33.182	0.005	0.005	0.000	0.000	0.000	0.000
212	A	239	TYR	0	0.054	0.025	27.948	0.006	0.006	0.000	0.000	0.000	0.000
213	A	240	ALA	0	0.016	0.015	31.998	0.003	0.003	0.000	0.000	0.000	0.000
214	A	241	ARG	1	0.911	0.976	33.848	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	242	PRO	0	0.045	0.010	32.974	0.002	0.002	0.000	0.000	0.000	0.000
216	A	243	GLU	-1	-0.893	-0.950	31.476	0.045	0.045	0.000	0.000	0.000	0.000
217	A	244	ILE	0	0.015	0.020	28.637	0.008	0.008	0.000	0.000	0.000	0.000
218	A	245	GLN	0	-0.048	-0.034	28.157	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	246	ARG	1	0.814	0.891	27.863	-0.090	-0.090	0.000	0.000	0.000	0.000
220	A	247	VAL	0	0.014	0.005	23.895	0.005	0.005	0.000	0.000	0.000	0.000
221	A	248	THR	0	0.033	0.016	23.567	0.005	0.005	0.000	0.000	0.000	0.000
222	A	249	ALA	0	-0.019	-0.003	23.123	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	250	LEU	0	-0.036	-0.015	22.514	0.001	0.001	0.000	0.000	0.000	0.000
224	A	251	ALA	0	0.034	0.025	19.195	0.016	0.016	0.000	0.000	0.000	0.000
225	A	252	CYS	0	-0.008	0.005	18.403	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	253	ASN	0	-0.019	-0.026	19.483	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	254	ALA	0	-0.007	0.009	16.533	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	255	THR	0	0.056	0.033	13.558	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	256	THR	0	0.035	0.011	14.834	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	257	ILE	0	-0.011	-0.004	16.063	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	258	VAL	0	-0.017	-0.011	10.587	0.005	0.005	0.000	0.000	0.000	0.000
232	A	259	ASN	0	0.063	0.027	12.528	-0.104	-0.104	0.000	0.000	0.000	0.000
233	A	260	ASP	-1	-0.785	-0.821	14.248	-0.058	-0.058	0.000	0.000	0.000	0.000
234	A	261	LEU	0	-0.062	-0.033	12.654	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	262	TYR	0	0.003	0.003	6.510	0.112	0.112	0.000	0.000	0.000	0.000
236	A	263	SER	0	-0.038	-0.027	11.675	-0.079	-0.079	0.000	0.000	0.000	0.000
237	A	264	PHE	0	0.005	0.010	14.825	0.007	0.007	0.000	0.000	0.000	0.000
238	A	265	THR	0	-0.005	-0.015	14.974	0.027	0.027	0.000	0.000	0.000	0.000
239	A	266	ARG	1	0.961	0.988	15.405	0.305	0.305	0.000	0.000	0.000	0.000
240	A	267	GLU	-1	-0.830	-0.932	17.752	-0.131	-0.131	0.000	0.000	0.000	0.000
241	A	268	LEU	0	-0.066	-0.015	19.903	0.020	0.020	0.000	0.000	0.000	0.000
242	A	269	ALA	0	-0.065	-0.034	21.096	0.011	0.011	0.000	0.000	0.000	0.000
243	A	270	SER	0	-0.082	-0.044	21.431	0.007	0.007	0.000	0.000	0.000	0.000
244	A	271	ASP	-1	-0.838	-0.926	23.545	-0.091	-0.091	0.000	0.000	0.000	0.000
245	A	272	PRO	0	-0.039	-0.020	24.758	0.008	0.008	0.000	0.000	0.000	0.000
246	A	273	ASP	-1	-0.871	-0.908	26.066	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	274	HIS	1	0.935	0.997	21.326	0.101	0.101	0.000	0.000	0.000	0.000
248	A	275	LEU	0	-0.046	-0.027	24.151	0.007	0.007	0.000	0.000	0.000	0.000
249	A	276	ASN	0	0.058	0.023	19.512	0.015	0.015	0.000	0.000	0.000	0.000
250	A	277	LEU	0	0.002	-0.006	19.237	0.011	0.011	0.000	0.000	0.000	0.000
251	A	278	PRO	0	-0.011	-0.009	17.982	0.010	0.010	0.000	0.000	0.000	0.000
252	A	279	GLN	0	0.064	0.030	21.051	0.018	0.018	0.000	0.000	0.000	0.000
253	A	280	VAL	0	0.047	0.035	23.896	0.005	0.005	0.000	0.000	0.000	0.000
254	A	281	VAL	0	-0.045	-0.017	22.872	0.004	0.004	0.000	0.000	0.000	0.000
255	A	282	ALA	0	-0.040	-0.033	24.686	0.004	0.004	0.000	0.000	0.000	0.000
256	A	283	ALA	0	-0.007	0.006	26.491	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	284	ASN	0	-0.102	-0.075	28.931	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	285	ASP	-1	-0.856	-0.903	27.652	0.082	0.082	0.000	0.000	0.000	0.000
259	A	286	GLN	0	-0.050	-0.018	30.111	0.001	0.001	0.000	0.000	0.000	0.000
260	A	287	ARG	1	0.904	0.952	27.797	-0.066	-0.066	0.000	0.000	0.000	0.000
261	A	288	GLY	0	0.017	0.010	26.793	0.007	0.007	0.000	0.000	0.000	0.000
262	A	289	LEU	0	0.076	0.025	22.112	0.013	0.013	0.000	0.000	0.000	0.000
263	A	290	LYS	1	0.938	0.984	19.191	-0.133	-0.133	0.000	0.000	0.000	0.000
264	A	291	ALA	0	-0.004	-0.009	20.602	0.024	0.024	0.000	0.000	0.000	0.000
265	A	292	ALA	0	0.026	0.018	22.447	0.018	0.018	0.000	0.000	0.000	0.000
266	A	293	TYR	0	0.008	-0.027	13.133	0.041	0.041	0.000	0.000	0.000	0.000
267	A	294	LEU	0	-0.021	-0.013	16.780	0.027	0.027	0.000	0.000	0.000	0.000
268	A	295	LYS	1	0.875	0.926	18.779	-0.078	-0.078	0.000	0.000	0.000	0.000
269	A	296	SER	0	0.003	-0.012	18.293	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	297	VAL	0	0.005	0.013	14.076	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	298	GLU	-1	-0.932	-0.964	16.422	0.382	0.382	0.000	0.000	0.000	0.000
272	A	299	ILE	0	-0.040	-0.022	19.143	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	300	HIS	0	-0.030	-0.013	13.637	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	301	ASN	0	0.016	-0.011	14.837	0.023	0.023	0.000	0.000	0.000	0.000
275	A	302	GLN	0	0.025	0.026	17.426	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	303	ILE	0	-0.043	-0.022	20.032	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	304	MET	0	0.004	0.008	13.972	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	305	GLU	-1	-0.973	-0.984	18.440	0.261	0.261	0.000	0.000	0.000	0.000
279	A	306	ALA	0	-0.021	-0.013	20.296	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	307	PHE	0	0.017	0.007	17.710	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	308	GLU	-1	-0.765	-0.849	16.152	0.368	0.368	0.000	0.000	0.000	0.000
282	A	309	THR	0	-0.019	-0.011	20.761	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	310	GLU	-1	-0.846	-0.922	24.035	0.089	0.089	0.000	0.000	0.000	0.000
284	A	311	SER	0	-0.011	-0.013	22.452	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	312	ALA	0	-0.012	-0.004	23.795	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	313	LEU	0	-0.053	-0.022	25.290	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	314	LEU	0	0.007	0.003	27.840	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	315	ALA	0	0.043	0.041	25.794	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	316	ALA	0	0.001	0.005	27.863	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	317	THR	0	-0.094	-0.061	30.993	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	318	SER	0	-0.009	-0.016	31.649	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	319	PRO	0	0.082	0.045	30.098	0.003	0.003	0.000	0.000	0.000	0.000
293	A	320	LEU	0	-0.013	0.000	28.927	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	321	ILE	0	-0.014	-0.017	28.211	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	322	GLU	-1	-0.945	-0.967	25.483	0.071	0.071	0.000	0.000	0.000	0.000
296	A	323	ARG	1	0.958	0.991	24.420	0.020	0.020	0.000	0.000	0.000	0.000
297	A	324	TYR	0	-0.010	-0.017	23.489	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	325	LEU	0	-0.014	-0.010	22.923	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	326	GLN	0	-0.041	-0.009	17.332	0.026	0.026	0.000	0.000	0.000	0.000
300	A	327	GLY	0	0.066	0.038	18.716	0.000	0.000	0.000	0.000	0.000	0.000
301	A	328	LEU	0	-0.037	-0.023	18.696	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	329	ALA	0	-0.040	-0.021	16.641	0.003	0.003	0.000	0.000	0.000	0.000
303	A	330	ASP	-1	-0.851	-0.939	14.435	0.081	0.081	0.000	0.000	0.000	0.000
304	A	331	TRP	0	0.048	0.032	13.864	-0.033	-0.033	0.000	0.000	0.000	0.000
305	A	332	VAL	0	-0.065	-0.043	13.402	-0.036	-0.036	0.000	0.000	0.000	0.000
306	A	333	SER	0	-0.086	-0.058	9.947	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	334	GLY	0	0.068	0.034	9.247	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	335	ASN	0	-0.003	-0.014	9.600	-0.257	-0.257	0.000	0.000	0.000	0.000
309	A	336	HIS	0	0.016	0.034	5.613	-0.338	-0.338	0.000	0.000	0.000	0.000
310	A	337	GLU	-1	-0.910	-0.950	4.048	-2.888	-2.589	0.000	-0.109	-0.190	-0.001
311	A	338	TRP	0	-0.026	0.001	5.250	-1.079	-1.079	0.000	0.000	0.000	0.000
312	A	339	HIS	1	0.787	0.879	7.565	0.192	0.192	0.000	0.000	0.000	0.000
313	A	340	ALA	0	-0.035	-0.008	3.240	-0.223	0.054	0.033	-0.109	-0.202	0.000
314	A	341	THR	0	0.004	-0.021	2.783	-2.286	-1.660	0.217	-0.448	-0.396	-0.003
315	A	342	ASN	0	-0.025	0.006	4.608	0.552	0.666	-0.001	-0.011	-0.101	0.000
316	A	343	THR	0	-0.023	-0.036	7.828	0.213	0.213	0.000	0.000	0.000	0.000
317	A	344	ASP	-1	-0.909	-0.938	8.832	-0.543	-0.543	0.000	0.000	0.000	0.000
318	A	345	ARG	1	0.910	0.973	11.730	0.564	0.564	0.000	0.000	0.000	0.000
319	A	346	TYR	0	-0.017	-0.021	9.495	0.192	0.192	0.000	0.000	0.000	0.000
320	A	347	GLN	0	0.020	0.018	9.995	-0.174	-0.174	0.000	0.000	0.000	0.000
321	A	348	LEU	0	-0.001	0.004	7.775	0.130	0.130	0.000	0.000	0.000	0.000
322	A	349	PRO	0	-0.020	0.007	11.805	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	350	ASN	0	0.013	-0.003	14.004	0.068	0.068	0.000	0.000	0.000	0.000
324	A	351	TYR	0	-0.042	-0.035	15.128	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	352	TRP	0	0.046	0.028	12.727	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:GLY)