FMO DATABASE

FMODB ID: LZ1R9

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	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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5042521.483404
FMO2-HF: Nuclear repulsion	4915159.503213
FMO2-HF: Total energy	-127361.980191
FMO2-MP2: Total energy	-127737.679412

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.
-23.001	-18.515	9.523	-7.754	-6.256	-0.061

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 : -0.009 / q_NPA : -0.019

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	0.001	0.008	3.683	-1.983	-0.111	0.024	-1.014	-0.882	0.003
4	A	31	VAL	0	0.003	-0.002	4.795	-0.702	-0.664	-0.001	-0.015	-0.023	0.000
5	A	32	PRO	0	-0.016	-0.013	8.581	0.175	0.175	0.000	0.000	0.000	0.000
6	A	33	GLY	0	-0.016	-0.008	10.631	-0.221	-0.221	0.000	0.000	0.000	0.000
7	A	34	LEU	0	-0.021	0.006	8.372	-0.170	-0.170	0.000	0.000	0.000	0.000
8	A	35	ARG	1	0.767	0.858	10.451	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	36	TYR	0	0.026	0.013	3.882	-0.555	-0.343	0.000	-0.089	-0.123	0.001
10	A	37	ARG	1	0.840	0.882	9.384	-0.338	-0.338	0.000	0.000	0.000	0.000
11	A	38	PRO	0	-0.010	-0.009	6.637	-0.116	-0.116	0.000	0.000	0.000	0.000
12	A	39	ALA	0	0.091	0.073	6.536	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	40	ALA	0	-0.026	-0.016	7.456	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	41	PRO	0	-0.033	-0.018	8.192	-0.144	-0.144	0.000	0.000	0.000	0.000
15	A	42	ALA	0	0.040	0.012	9.126	0.111	0.111	0.000	0.000	0.000	0.000
16	A	43	ASP	-1	-0.787	-0.880	11.405	-0.219	-0.219	0.000	0.000	0.000	0.000
17	A	44	PRO	0	0.026	0.006	13.959	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	45	GLU	-1	-0.886	-0.921	15.268	-0.171	-0.171	0.000	0.000	0.000	0.000
19	A	46	LYS	1	0.807	0.864	17.765	0.199	0.199	0.000	0.000	0.000	0.000
20	A	47	VAL	0	-0.010	-0.002	13.062	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	48	GLU	-1	-0.834	-0.892	16.468	-0.230	-0.230	0.000	0.000	0.000	0.000
22	A	49	GLU	-1	-0.775	-0.866	18.836	-0.160	-0.160	0.000	0.000	0.000	0.000
23	A	50	ILE	0	-0.046	-0.019	19.282	0.019	0.019	0.000	0.000	0.000	0.000
24	A	51	ASP	-1	-0.763	-0.898	16.950	-0.403	-0.403	0.000	0.000	0.000	0.000
25	A	52	ARG	1	0.743	0.852	20.458	0.224	0.224	0.000	0.000	0.000	0.000
26	A	53	ARG	1	0.787	0.883	23.647	0.185	0.185	0.000	0.000	0.000	0.000
27	A	54	LEU	0	-0.015	0.005	20.593	0.016	0.016	0.000	0.000	0.000	0.000
28	A	55	GLU	-1	-0.798	-0.875	24.114	-0.192	-0.192	0.000	0.000	0.000	0.000
29	A	56	THR	0	-0.062	-0.047	25.665	0.018	0.018	0.000	0.000	0.000	0.000
30	A	57	TRP	0	0.010	-0.009	27.077	0.006	0.006	0.000	0.000	0.000	0.000
31	A	58	ALA	0	0.027	0.007	26.881	0.010	0.010	0.000	0.000	0.000	0.000
32	A	59	ARG	1	0.724	0.842	27.719	0.173	0.173	0.000	0.000	0.000	0.000
33	A	60	GLU	-1	-0.971	-0.982	31.701	-0.110	-0.110	0.000	0.000	0.000	0.000
34	A	61	LEU	0	-0.036	-0.017	31.131	0.009	0.009	0.000	0.000	0.000	0.000
35	A	62	ASP	-1	-0.954	-0.972	33.704	-0.105	-0.105	0.000	0.000	0.000	0.000
36	A	63	LEU	0	-0.018	0.013	28.530	0.003	0.003	0.000	0.000	0.000	0.000
37	A	64	PHE	0	0.013	0.011	25.697	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	65	PRO	0	0.057	0.032	29.203	0.011	0.011	0.000	0.000	0.000	0.000
39	A	66	SER	0	-0.021	-0.014	32.137	0.006	0.006	0.000	0.000	0.000	0.000
40	A	67	GLU	-1	-0.925	-0.941	30.459	-0.144	-0.144	0.000	0.000	0.000	0.000
41	A	68	TRP	0	-0.041	-0.017	29.677	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	69	SER	0	-0.067	-0.058	28.755	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	70	GLY	0	0.012	0.014	24.899	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	71	ASP	-1	-0.857	-0.928	19.563	-0.317	-0.317	0.000	0.000	0.000	0.000
45	A	72	PHE	0	0.040	0.012	20.858	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	73	ALA	0	-0.012	-0.013	17.105	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	74	GLU	-1	-0.938	-0.965	15.949	-0.415	-0.415	0.000	0.000	0.000	0.000
48	A	75	PHE	0	-0.041	-0.028	15.538	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	76	GLN	0	-0.051	-0.012	10.894	-0.220	-0.220	0.000	0.000	0.000	0.000
50	A	77	PHE	0	0.088	0.040	14.320	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	78	GLY	0	0.034	0.001	16.556	0.008	0.008	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.781	0.872	6.909	1.595	1.595	0.000	0.000	0.000	0.000
53	A	80	ALA	0	-0.026	0.002	12.087	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	81	VAL	0	0.049	0.012	13.354	0.005	0.005	0.000	0.000	0.000	0.000
55	A	82	VAL	0	-0.056	-0.022	13.456	0.032	0.032	0.000	0.000	0.000	0.000
56	A	83	LEU	0	-0.054	-0.019	8.019	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	84	GLN	0	-0.036	-0.015	11.636	0.095	0.095	0.000	0.000	0.000	0.000
58	A	85	HIS	0	0.031	0.008	13.963	0.042	0.042	0.000	0.000	0.000	0.000
59	A	86	PRO	0	0.011	0.006	13.747	0.016	0.016	0.000	0.000	0.000	0.000
60	A	87	GLY	0	-0.004	0.005	16.074	0.023	0.023	0.000	0.000	0.000	0.000
61	A	88	ALA	0	-0.019	-0.014	19.414	0.018	0.018	0.000	0.000	0.000	0.000
62	A	89	ALA	0	-0.035	-0.010	21.416	0.004	0.004	0.000	0.000	0.000	0.000
63	A	90	ASP	-1	-0.817	-0.895	24.190	-0.106	-0.106	0.000	0.000	0.000	0.000
64	A	91	LEU	0	0.055	0.007	22.021	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	92	GLU	-1	-0.883	-0.898	24.309	-0.108	-0.108	0.000	0.000	0.000	0.000
66	A	93	ARG	1	0.825	0.879	24.628	0.093	0.093	0.000	0.000	0.000	0.000
67	A	94	LEU	0	0.019	0.015	18.668	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	95	THR	0	-0.031	-0.041	21.914	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	96	ALA	0	-0.021	-0.013	24.257	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	97	ALA	0	0.022	0.008	20.792	0.001	0.001	0.000	0.000	0.000	0.000
71	A	98	GLY	0	0.015	0.003	20.490	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	99	LYS	1	0.846	0.905	21.474	0.133	0.133	0.000	0.000	0.000	0.000
73	A	100	LEU	0	-0.035	-0.001	23.766	0.006	0.006	0.000	0.000	0.000	0.000
74	A	101	LEU	0	0.030	0.024	16.615	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	102	LEU	0	-0.023	-0.003	21.312	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	103	ALA	0	0.018	0.000	22.767	0.005	0.005	0.000	0.000	0.000	0.000
77	A	104	GLU	-1	-0.829	-0.925	21.857	-0.172	-0.172	0.000	0.000	0.000	0.000
78	A	105	ASN	0	-0.066	-0.040	18.986	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	106	ILE	0	0.002	0.008	22.605	0.005	0.005	0.000	0.000	0.000	0.000
80	A	107	VAL	0	0.012	0.002	25.907	0.011	0.011	0.000	0.000	0.000	0.000
81	A	108	ASP	-1	-0.810	-0.899	23.051	-0.146	-0.146	0.000	0.000	0.000	0.000
82	A	109	ASN	0	-0.049	-0.018	24.205	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	110	CYS	0	-0.043	-0.022	25.807	0.010	0.010	0.000	0.000	0.000	0.000
84	A	111	TYR	0	-0.161	-0.125	29.135	0.014	0.014	0.000	0.000	0.000	0.000
85	A	112	CYS	0	-0.085	-0.037	26.747	0.015	0.015	0.000	0.000	0.000	0.000
86	A	113	GLU	-1	-0.925	-0.947	23.369	-0.152	-0.152	0.000	0.000	0.000	0.000
87	A	114	GLU	-1	-0.889	-0.935	27.314	-0.139	-0.139	0.000	0.000	0.000	0.000
88	A	115	ASP	-1	-0.903	-0.941	30.567	-0.074	-0.074	0.000	0.000	0.000	0.000
89	A	116	GLU	-1	-0.803	-0.878	34.267	-0.070	-0.070	0.000	0.000	0.000	0.000
90	A	117	GLY	0	0.006	0.006	37.196	0.001	0.001	0.000	0.000	0.000	0.000
91	A	118	ARG	1	0.954	0.955	39.137	0.068	0.068	0.000	0.000	0.000	0.000
92	A	119	GLY	0	-0.019	-0.009	42.128	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	120	GLY	0	0.005	0.016	43.347	0.001	0.001	0.000	0.000	0.000	0.000
94	A	121	ALA	0	-0.058	-0.034	43.010	0.003	0.003	0.000	0.000	0.000	0.000
95	A	122	HIS	0	-0.068	-0.042	39.740	0.000	0.000	0.000	0.000	0.000	0.000
96	A	123	ARG	1	0.911	0.943	39.431	0.065	0.065	0.000	0.000	0.000	0.000
97	A	124	GLY	0	0.033	0.018	37.986	0.003	0.003	0.000	0.000	0.000	0.000
98	A	125	LEU	0	0.054	0.028	30.954	0.000	0.000	0.000	0.000	0.000	0.000
99	A	126	GLY	0	0.025	0.012	34.985	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	127	GLY	0	-0.003	-0.007	37.198	0.000	0.000	0.000	0.000	0.000	0.000
101	A	128	ARG	1	0.791	0.889	33.014	0.092	0.092	0.000	0.000	0.000	0.000
102	A	129	LEU	0	0.061	0.029	30.415	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	130	ILE	0	-0.040	-0.005	34.335	0.000	0.000	0.000	0.000	0.000	0.000
104	A	131	MET	0	-0.026	-0.006	37.436	0.003	0.003	0.000	0.000	0.000	0.000
105	A	132	ALA	0	0.073	0.034	31.996	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	133	GLN	0	-0.032	-0.024	33.451	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	134	SER	0	-0.035	-0.028	34.860	0.001	0.001	0.000	0.000	0.000	0.000
108	A	135	ALA	0	-0.029	-0.017	34.340	0.002	0.002	0.000	0.000	0.000	0.000
109	A	136	LEU	0	-0.026	-0.013	30.110	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	137	ASP	-1	-0.892	-0.925	34.449	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	138	PRO	0	-0.046	-0.028	37.445	0.002	0.002	0.000	0.000	0.000	0.000
112	A	139	TYR	0	0.006	0.006	40.597	0.004	0.004	0.000	0.000	0.000	0.000
113	A	140	HIS	0	-0.005	-0.003	42.918	0.001	0.001	0.000	0.000	0.000	0.000
114	A	141	GLY	0	-0.048	-0.036	47.076	0.001	0.001	0.000	0.000	0.000	0.000
115	A	142	THR	0	-0.085	-0.068	50.627	0.002	0.002	0.000	0.000	0.000	0.000
116	A	143	PRO	0	0.043	0.013	51.615	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	144	GLU	-1	-0.824	-0.886	51.492	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	145	HIS	1	0.840	0.899	50.282	0.035	0.035	0.000	0.000	0.000	0.000
119	A	146	GLU	-1	-0.811	-0.885	47.238	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	147	GLU	-1	-0.848	-0.906	46.509	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	148	GLU	-1	-0.912	-0.950	46.973	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	149	TRP	0	-0.007	0.000	39.753	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	150	ARG	1	0.834	0.898	42.601	0.046	0.046	0.000	0.000	0.000	0.000
124	A	151	ARG	1	0.891	0.936	42.225	0.052	0.052	0.000	0.000	0.000	0.000
125	A	152	GLY	0	0.008	0.004	42.563	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	153	VAL	0	0.007	0.001	37.018	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	154	GLN	0	-0.032	-0.017	37.662	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	155	ALA	0	-0.045	-0.008	39.238	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	156	ASP	-1	-0.822	-0.904	35.050	-0.093	-0.093	0.000	0.000	0.000	0.000
130	A	157	GLY	0	0.064	0.035	32.655	0.000	0.000	0.000	0.000	0.000	0.000
131	A	158	PRO	0	0.048	0.015	30.451	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	159	LEU	0	-0.010	0.023	31.494	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	160	ARG	1	0.791	0.882	33.959	0.101	0.101	0.000	0.000	0.000	0.000
134	A	161	SER	0	-0.024	-0.013	28.587	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	162	TYR	0	0.048	-0.013	27.000	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	163	HIS	0	-0.079	-0.031	30.694	0.004	0.004	0.000	0.000	0.000	0.000
137	A	164	VAL	0	-0.030	-0.018	32.353	0.004	0.004	0.000	0.000	0.000	0.000
138	A	165	ALA	0	0.025	0.025	27.663	0.001	0.001	0.000	0.000	0.000	0.000
139	A	166	LEU	0	0.014	0.018	29.728	0.000	0.000	0.000	0.000	0.000	0.000
140	A	167	LYS	1	0.850	0.915	31.321	0.094	0.094	0.000	0.000	0.000	0.000
141	A	168	ASP	-1	-0.827	-0.896	30.681	-0.105	-0.105	0.000	0.000	0.000	0.000
142	A	169	TYR	0	0.013	-0.002	27.383	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	170	ALA	0	0.012	-0.008	30.226	0.005	0.005	0.000	0.000	0.000	0.000
144	A	171	ALA	0	-0.078	-0.027	33.633	0.006	0.006	0.000	0.000	0.000	0.000
145	A	172	LEU	0	-0.112	-0.047	28.910	0.002	0.002	0.000	0.000	0.000	0.000
146	A	173	ALA	0	0.013	0.019	29.931	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	174	THR	0	-0.051	-0.045	31.811	0.002	0.002	0.000	0.000	0.000	0.000
148	A	175	PRO	0	0.029	-0.001	33.908	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	176	SER	0	-0.008	-0.014	34.294	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	177	GLN	0	-0.029	-0.021	29.071	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	178	THR	0	-0.055	-0.029	30.264	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	179	ASP	-1	-0.930	-0.966	32.176	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	180	ARG	1	0.770	0.851	27.306	0.057	0.057	0.000	0.000	0.000	0.000
154	A	181	PHE	0	0.027	0.017	24.824	0.002	0.002	0.000	0.000	0.000	0.000
155	A	182	VAL	0	0.056	0.029	28.913	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	183	HIS	0	0.004	0.000	31.553	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	184	ASP	-1	-0.737	-0.837	26.117	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	185	ILE	0	0.028	0.024	25.992	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	186	ALA	0	-0.006	0.009	28.395	0.000	0.000	0.000	0.000	0.000	0.000
160	A	187	ARG	1	0.792	0.886	27.836	0.046	0.046	0.000	0.000	0.000	0.000
161	A	188	LEU	0	0.069	0.044	23.684	0.006	0.006	0.000	0.000	0.000	0.000
162	A	189	HIS	0	0.017	0.007	26.957	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.032	-0.023	30.156	0.003	0.003	0.000	0.000	0.000	0.000
164	A	191	GLY	0	0.012	-0.008	27.328	0.005	0.005	0.000	0.000	0.000	0.000
165	A	192	TYR	0	-0.001	-0.024	23.994	0.011	0.011	0.000	0.000	0.000	0.000
166	A	193	LEU	0	-0.025	-0.009	28.562	0.003	0.003	0.000	0.000	0.000	0.000
167	A	194	ALA	0	-0.025	-0.008	29.864	0.004	0.004	0.000	0.000	0.000	0.000
168	A	195	GLU	-1	-0.791	-0.872	24.413	-0.091	-0.091	0.000	0.000	0.000	0.000
169	A	196	ALA	0	0.044	0.022	28.841	0.002	0.002	0.000	0.000	0.000	0.000
170	A	197	ALA	0	0.030	0.017	31.302	0.003	0.003	0.000	0.000	0.000	0.000
171	A	198	TRP	0	-0.052	-0.020	27.743	0.005	0.005	0.000	0.000	0.000	0.000
172	A	199	ALA	0	0.049	0.036	29.978	0.004	0.004	0.000	0.000	0.000	0.000
173	A	200	GLU	-1	-0.958	-0.972	31.945	-0.043	-0.043	0.000	0.000	0.000	0.000
174	A	201	THR	0	-0.096	-0.085	35.587	0.004	0.004	0.000	0.000	0.000	0.000
175	A	202	ARG	1	0.684	0.803	31.349	0.048	0.048	0.000	0.000	0.000	0.000
176	A	203	HIS	0	-0.041	-0.021	32.885	0.004	0.004	0.000	0.000	0.000	0.000
177	A	204	ALA	0	-0.014	-0.010	31.492	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	205	PRO	0	-0.017	0.022	28.576	0.006	0.006	0.000	0.000	0.000	0.000
179	A	206	LYS	1	0.884	0.928	29.875	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	207	VAL	0	0.022	0.002	24.619	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	208	TRP	0	0.015	-0.001	26.247	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	209	GLU	-1	-0.815	-0.886	28.228	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	210	TYR	0	0.013	-0.033	20.623	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	211	LEU	0	-0.003	0.001	21.579	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	212	VAL	0	-0.031	-0.011	24.847	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	213	MET	0	-0.017	0.018	25.015	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	214	ARG	1	0.900	0.927	20.400	0.083	0.083	0.000	0.000	0.000	0.000
188	A	215	GLN	0	-0.003	0.033	22.513	0.001	0.001	0.000	0.000	0.000	0.000
189	A	216	PHE	0	-0.130	-0.053	24.678	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	217	ASN	0	-0.037	-0.030	23.495	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	218	ASN	0	-0.032	-0.044	20.379	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	219	PHE	0	0.085	0.037	14.757	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	220	ARG	1	0.799	0.864	19.380	0.036	0.036	0.000	0.000	0.000	0.000
194	A	221	PRO	0	0.021	0.015	22.093	0.005	0.005	0.000	0.000	0.000	0.000
195	A	222	CYS	0	0.007	-0.004	18.687	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	223	LEU	0	-0.037	-0.016	17.604	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	224	SER	0	-0.073	-0.060	20.605	0.013	0.013	0.000	0.000	0.000	0.000
198	A	225	ILE	0	0.018	0.019	21.958	0.012	0.012	0.000	0.000	0.000	0.000
199	A	226	VAL	0	-0.009	0.000	19.459	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	227	ASP	-1	-0.727	-0.822	22.188	-0.064	-0.064	0.000	0.000	0.000	0.000
201	A	228	ALA	0	0.049	0.031	25.252	0.001	0.001	0.000	0.000	0.000	0.000
202	A	229	ILE	0	-0.036	-0.016	21.070	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	230	ASP	-1	-0.823	-0.909	21.042	-0.098	-0.098	0.000	0.000	0.000	0.000
204	A	231	GLY	0	-0.035	-0.008	23.818	0.009	0.009	0.000	0.000	0.000	0.000
205	A	232	TYR	0	-0.101	-0.052	24.004	0.015	0.015	0.000	0.000	0.000	0.000
206	A	233	GLU	-1	-0.770	-0.854	29.096	-0.045	-0.045	0.000	0.000	0.000	0.000
207	A	234	LEU	0	-0.042	-0.010	27.657	0.008	0.008	0.000	0.000	0.000	0.000
208	A	235	PRO	0	-0.008	-0.018	30.076	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	236	GLU	-1	-0.813	-0.915	33.072	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	237	ALA	0	0.015	0.012	34.203	0.002	0.002	0.000	0.000	0.000	0.000
211	A	238	LEU	0	-0.099	-0.060	32.243	0.006	0.006	0.000	0.000	0.000	0.000
212	A	239	TYR	0	0.032	0.001	27.060	0.008	0.008	0.000	0.000	0.000	0.000
213	A	240	ALA	0	0.027	0.020	30.791	0.002	0.002	0.000	0.000	0.000	0.000
214	A	241	ARG	1	0.799	0.910	32.692	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	242	PRO	0	0.019	-0.002	31.948	0.000	0.000	0.000	0.000	0.000	0.000
216	A	243	GLU	-1	-0.793	-0.884	30.504	0.019	0.019	0.000	0.000	0.000	0.000
217	A	244	ILE	0	0.036	0.030	27.523	0.005	0.005	0.000	0.000	0.000	0.000
218	A	245	GLN	0	-0.002	0.018	27.163	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	246	ARG	1	0.799	0.868	26.963	-0.062	-0.062	0.000	0.000	0.000	0.000
220	A	247	VAL	0	0.006	-0.001	23.047	0.002	0.002	0.000	0.000	0.000	0.000
221	A	248	THR	0	0.028	0.005	22.694	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	249	ALA	0	-0.013	-0.003	22.326	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	250	LEU	0	-0.043	-0.016	21.610	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	251	ALA	0	0.030	0.023	18.288	0.011	0.011	0.000	0.000	0.000	0.000
225	A	252	CYS	0	0.014	0.018	17.513	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	253	ASN	0	-0.026	-0.022	18.620	-0.026	-0.026	0.000	0.000	0.000	0.000
227	A	254	ALA	0	-0.007	0.002	15.700	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	255	THR	0	0.057	0.026	12.749	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	256	THR	0	0.032	0.016	13.949	-0.061	-0.061	0.000	0.000	0.000	0.000
230	A	257	ILE	0	-0.020	-0.017	15.680	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	258	VAL	0	-0.010	-0.007	9.558	0.015	0.015	0.000	0.000	0.000	0.000
232	A	259	ASN	0	0.065	0.046	11.505	-0.103	-0.103	0.000	0.000	0.000	0.000
233	A	260	ASP	-1	-0.777	-0.843	13.172	-0.093	-0.093	0.000	0.000	0.000	0.000
234	A	261	LEU	0	-0.049	-0.026	12.181	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	262	TYR	0	-0.015	-0.011	5.839	0.131	0.131	0.000	0.000	0.000	0.000
236	A	263	SER	0	-0.059	-0.036	10.899	-0.075	-0.075	0.000	0.000	0.000	0.000
237	A	264	PHE	0	0.005	-0.009	14.241	0.011	0.011	0.000	0.000	0.000	0.000
238	A	265	THR	0	-0.060	-0.059	13.506	0.033	0.033	0.000	0.000	0.000	0.000
239	A	266	ARG	1	0.894	0.952	15.671	0.261	0.261	0.000	0.000	0.000	0.000
240	A	267	GLU	-1	-0.696	-0.824	17.423	-0.155	-0.155	0.000	0.000	0.000	0.000
241	A	268	LEU	0	-0.054	-0.026	19.695	0.016	0.016	0.000	0.000	0.000	0.000
242	A	269	ALA	0	-0.046	-0.023	21.061	0.013	0.013	0.000	0.000	0.000	0.000
243	A	270	SER	0	-0.028	-0.022	21.546	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	271	ASP	-1	-0.844	-0.936	23.222	-0.090	-0.090	0.000	0.000	0.000	0.000
245	A	272	PRO	0	-0.058	-0.027	24.012	0.004	0.004	0.000	0.000	0.000	0.000
246	A	273	ASP	-1	-0.830	-0.860	25.330	-0.038	-0.038	0.000	0.000	0.000	0.000
247	A	274	HIS	1	0.839	0.914	20.902	0.115	0.115	0.000	0.000	0.000	0.000
248	A	275	LEU	0	-0.038	-0.022	23.189	0.006	0.006	0.000	0.000	0.000	0.000
249	A	276	ASN	0	0.054	0.018	18.671	0.014	0.014	0.000	0.000	0.000	0.000
250	A	277	LEU	0	0.007	-0.011	18.716	0.015	0.015	0.000	0.000	0.000	0.000
251	A	278	PRO	0	-0.013	-0.009	17.142	0.013	0.013	0.000	0.000	0.000	0.000
252	A	279	GLN	0	0.029	0.016	20.305	0.020	0.020	0.000	0.000	0.000	0.000
253	A	280	VAL	0	0.036	0.022	23.253	0.006	0.006	0.000	0.000	0.000	0.000
254	A	281	VAL	0	-0.029	-0.010	22.309	0.005	0.005	0.000	0.000	0.000	0.000
255	A	282	ALA	0	-0.034	-0.020	24.119	0.004	0.004	0.000	0.000	0.000	0.000
256	A	283	ALA	0	0.010	0.007	25.811	0.002	0.002	0.000	0.000	0.000	0.000
257	A	284	ASN	0	-0.059	-0.037	28.109	0.001	0.001	0.000	0.000	0.000	0.000
258	A	285	ASP	-1	-0.835	-0.902	27.108	0.077	0.077	0.000	0.000	0.000	0.000
259	A	286	GLN	0	-0.039	-0.016	29.283	0.004	0.004	0.000	0.000	0.000	0.000
260	A	287	ARG	1	0.866	0.923	27.145	-0.061	-0.061	0.000	0.000	0.000	0.000
261	A	288	GLY	0	0.030	0.023	26.329	0.007	0.007	0.000	0.000	0.000	0.000
262	A	289	LEU	0	0.054	0.019	21.594	0.014	0.014	0.000	0.000	0.000	0.000
263	A	290	LYS	1	0.908	0.978	19.504	-0.172	-0.172	0.000	0.000	0.000	0.000
264	A	291	ALA	0	-0.002	-0.004	20.301	0.023	0.023	0.000	0.000	0.000	0.000
265	A	292	ALA	0	0.027	0.017	21.977	0.015	0.015	0.000	0.000	0.000	0.000
266	A	293	TYR	0	0.007	-0.005	12.315	0.045	0.045	0.000	0.000	0.000	0.000
267	A	294	LEU	0	-0.011	-0.011	16.228	0.023	0.023	0.000	0.000	0.000	0.000
268	A	295	LYS	1	0.837	0.906	18.340	-0.067	-0.067	0.000	0.000	0.000	0.000
269	A	296	SER	0	-0.003	-0.023	17.711	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	297	VAL	0	-0.002	0.007	13.537	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	298	GLU	-1	-0.871	-0.928	15.854	0.351	0.351	0.000	0.000	0.000	0.000
272	A	299	ILE	0	-0.054	-0.029	18.697	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	300	HIS	0	-0.040	-0.015	12.920	-0.063	-0.063	0.000	0.000	0.000	0.000
274	A	301	ASN	0	0.008	-0.010	14.438	0.006	0.006	0.000	0.000	0.000	0.000
275	A	302	GLN	0	-0.002	0.006	16.972	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	303	ILE	0	-0.030	-0.013	19.334	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	304	MET	0	0.007	0.013	13.344	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	305	GLU	-1	-0.856	-0.904	17.799	0.246	0.246	0.000	0.000	0.000	0.000
279	A	306	ALA	0	-0.009	0.004	19.999	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	307	PHE	0	0.014	0.009	16.875	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	308	GLU	-1	-0.767	-0.847	15.441	0.313	0.313	0.000	0.000	0.000	0.000
282	A	309	THR	0	-0.038	-0.031	19.941	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	310	GLU	-1	-0.810	-0.889	23.475	0.058	0.058	0.000	0.000	0.000	0.000
284	A	311	SER	0	0.013	-0.007	21.492	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	312	ALA	0	-0.029	-0.013	22.860	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	313	LEU	0	-0.073	-0.031	24.399	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	314	LEU	0	-0.001	-0.001	27.098	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	315	ALA	0	0.042	0.041	24.862	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	316	ALA	0	0.012	0.000	26.984	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	317	THR	0	-0.093	-0.055	30.098	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	318	SER	0	-0.003	-0.016	30.730	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	319	PRO	0	0.059	0.032	28.969	0.000	0.000	0.000	0.000	0.000	0.000
293	A	320	LEU	0	-0.020	0.002	27.919	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	321	ILE	0	0.003	-0.001	27.443	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	322	GLU	-1	-0.958	-0.976	25.021	0.034	0.034	0.000	0.000	0.000	0.000
296	A	323	ARG	1	0.841	0.919	23.220	0.061	0.061	0.000	0.000	0.000	0.000
297	A	324	TYR	0	0.021	0.000	22.488	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	325	LEU	0	-0.031	-0.020	21.942	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	326	GLN	0	-0.062	-0.037	16.262	0.028	0.028	0.000	0.000	0.000	0.000
300	A	327	GLY	0	0.054	0.027	17.755	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	328	LEU	0	-0.031	-0.016	17.787	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	329	ALA	0	-0.024	-0.016	15.761	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	330	ASP	-1	-0.837	-0.913	13.349	-0.060	-0.060	0.000	0.000	0.000	0.000
304	A	331	TRP	0	0.036	0.025	12.813	-0.081	-0.081	0.000	0.000	0.000	0.000
305	A	332	VAL	0	-0.066	-0.039	12.595	-0.066	-0.066	0.000	0.000	0.000	0.000
306	A	333	SER	0	-0.070	-0.041	9.042	-0.084	-0.084	0.000	0.000	0.000	0.000
307	A	334	GLY	0	0.066	0.022	8.277	-0.197	-0.197	0.000	0.000	0.000	0.000
308	A	335	ASN	0	-0.002	-0.015	9.000	-0.339	-0.339	0.000	0.000	0.000	0.000
309	A	336	HIS	0	0.024	0.040	4.400	-0.040	-0.006	-0.001	-0.009	-0.024	0.000
310	A	337	GLU	-1	-0.852	-0.930	1.960	-14.549	-14.003	7.191	-4.321	-3.416	-0.055
311	A	338	TRP	0	-0.033	0.003	4.719	-1.093	-1.074	-0.001	-0.003	-0.015	0.000
312	A	339	HIS	1	0.790	0.871	7.168	0.522	0.522	0.000	0.000	0.000	0.000
313	A	340	ALA	0	-0.031	-0.014	2.461	-0.362	0.080	0.629	-0.454	-0.617	0.001
314	A	341	THR	0	-0.013	-0.022	2.272	-3.196	-1.943	1.683	-1.836	-1.100	-0.011
315	A	342	ASN	0	0.007	0.029	4.642	0.649	0.719	-0.001	-0.013	-0.056	0.000
316	A	343	THR	0	-0.007	-0.017	7.355	0.216	0.216	0.000	0.000	0.000	0.000
317	A	344	ASP	-1	-0.927	-0.951	8.890	-0.592	-0.592	0.000	0.000	0.000	0.000
318	A	345	ARG	1	0.896	0.969	11.421	0.575	0.575	0.000	0.000	0.000	0.000
319	A	346	TYR	0	-0.037	-0.029	8.951	0.147	0.147	0.000	0.000	0.000	0.000
320	A	347	GLN	0	0.053	0.033	9.681	-0.089	-0.089	0.000	0.000	0.000	0.000
321	A	348	LEU	0	-0.009	0.027	7.598	0.110	0.110	0.000	0.000	0.000	0.000
322	A	349	PRO	0	0.022	0.026	11.732	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	350	ASN	0	0.010	-0.003	14.447	0.085	0.085	0.000	0.000	0.000	0.000
324	A	351	TYR	0	-0.035	-0.034	15.692	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	352	TRP	0	0.037	0.024	12.557	0.021	0.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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