FMO DATABASE

FMODB ID: R9Q48

Calculation Name: 5NQG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NQG

Chain ID: A

ChEMBL ID:

UniProt ID: A5K4Z2

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	374
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6416426.317878
FMO2-HF: Nuclear repulsion	6258425.136504
FMO2-HF: Total energy	-158001.181373
FMO2-MP2: Total energy	-158449.832595

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:43:PRO)

Summations of interaction energy for fragment #1(A:43:PRO)

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.
-3.393	1.606	2.295	-3.443	-3.851	-0.019

Interaction energy analysis for fragmet #1(A:43:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.001

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	45	VAL	0	0.032	0.020	3.839	-0.528	1.439	-0.024	-0.978	-0.964	0.002
4	A	46	GLU	-1	-0.927	-0.966	6.890	-0.166	-0.166	0.000	0.000	0.000	0.000
5	A	47	ARG	1	0.810	0.905	10.306	0.441	0.441	0.000	0.000	0.000	0.000
6	A	48	SER	0	0.021	0.013	13.837	0.053	0.053	0.000	0.000	0.000	0.000
7	A	49	THR	0	0.037	0.006	15.376	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	50	ARG	1	0.958	0.985	18.253	0.069	0.069	0.000	0.000	0.000	0.000
9	A	51	MET	0	0.036	0.021	20.208	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	52	SER	0	-0.037	-0.017	22.913	0.018	0.018	0.000	0.000	0.000	0.000
11	A	53	ASN	0	0.005	-0.020	24.589	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	54	PRO	0	0.039	0.032	23.932	0.011	0.011	0.000	0.000	0.000	0.000
13	A	55	TRP	0	0.047	0.021	25.871	0.010	0.010	0.000	0.000	0.000	0.000
14	A	56	LYS	1	0.827	0.917	29.080	0.029	0.029	0.000	0.000	0.000	0.000
15	A	57	ALA	0	0.026	0.004	30.273	0.004	0.004	0.000	0.000	0.000	0.000
16	A	58	PHE	0	0.017	0.008	31.695	0.003	0.003	0.000	0.000	0.000	0.000
17	A	59	MET	0	-0.013	-0.007	33.262	0.002	0.002	0.000	0.000	0.000	0.000
18	A	60	GLU	-1	-0.861	-0.931	34.622	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	61	LYS	1	0.908	0.970	37.145	0.032	0.032	0.000	0.000	0.000	0.000
20	A	62	TYR	0	0.043	0.020	37.784	0.002	0.002	0.000	0.000	0.000	0.000
21	A	63	ASP	-1	-0.864	-0.924	38.867	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	64	ILE	0	0.008	-0.013	40.894	0.003	0.003	0.000	0.000	0.000	0.000
23	A	65	GLU	-1	-0.874	-0.931	43.827	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	66	ARG	1	0.930	0.975	36.469	0.016	0.016	0.000	0.000	0.000	0.000
25	A	67	THR	0	-0.073	-0.040	42.242	0.003	0.003	0.000	0.000	0.000	0.000
26	A	68	HIS	0	0.029	0.030	44.128	0.002	0.002	0.000	0.000	0.000	0.000
27	A	69	SER	0	0.005	0.002	46.367	0.002	0.002	0.000	0.000	0.000	0.000
28	A	70	SER	0	-0.048	-0.047	48.598	0.002	0.002	0.000	0.000	0.000	0.000
29	A	71	GLY	0	-0.009	0.016	51.449	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	72	VAL	0	-0.023	-0.025	50.281	0.000	0.000	0.000	0.000	0.000	0.000
31	A	73	ARG	1	0.875	0.951	53.668	0.019	0.019	0.000	0.000	0.000	0.000
32	A	74	VAL	0	-0.014	-0.010	56.571	0.001	0.001	0.000	0.000	0.000	0.000
33	A	75	ASP	-1	-0.764	-0.849	55.478	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	76	LEU	0	-0.015	-0.021	57.453	0.001	0.001	0.000	0.000	0.000	0.000
35	A	77	GLY	0	0.052	0.031	55.790	0.000	0.000	0.000	0.000	0.000	0.000
36	A	78	GLU	-1	-0.866	-0.935	56.408	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	79	ASP	-1	-0.858	-0.916	58.509	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	80	ALA	0	-0.004	-0.011	61.455	0.001	0.001	0.000	0.000	0.000	0.000
39	A	81	GLU	-1	-0.909	-0.964	64.179	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	82	VAL	0	-0.024	-0.019	67.328	0.000	0.000	0.000	0.000	0.000	0.000
41	A	83	GLU	-1	-0.869	-0.938	70.219	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	84	ASN	0	-0.065	-0.033	71.653	0.000	0.000	0.000	0.000	0.000	0.000
43	A	85	ALA	0	0.017	0.040	71.729	0.000	0.000	0.000	0.000	0.000	0.000
44	A	86	LYS	1	0.932	0.961	65.654	0.002	0.002	0.000	0.000	0.000	0.000
45	A	87	TYR	0	0.002	0.005	66.689	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	88	ARG	1	0.826	0.912	59.778	0.010	0.010	0.000	0.000	0.000	0.000
47	A	89	ILE	0	0.013	0.008	60.259	0.000	0.000	0.000	0.000	0.000	0.000
48	A	90	PRO	0	-0.055	-0.019	58.254	0.000	0.000	0.000	0.000	0.000	0.000
49	A	91	ALA	0	-0.041	-0.031	54.775	0.001	0.001	0.000	0.000	0.000	0.000
50	A	92	GLY	0	-0.014	-0.016	51.872	0.000	0.000	0.000	0.000	0.000	0.000
51	A	93	ARG	1	0.884	0.927	47.357	0.006	0.006	0.000	0.000	0.000	0.000
52	A	94	CYS	0	-0.044	-0.008	42.098	0.000	0.000	0.000	0.000	0.000	0.000
53	A	95	PRO	0	0.016	0.013	48.917	0.001	0.001	0.000	0.000	0.000	0.000
54	A	96	VAL	0	-0.019	-0.003	50.675	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	97	PHE	0	-0.030	-0.020	48.827	0.001	0.001	0.000	0.000	0.000	0.000
56	A	98	GLY	0	0.035	0.004	53.177	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	99	LYS	1	0.769	0.906	56.030	0.015	0.015	0.000	0.000	0.000	0.000
58	A	100	GLY	0	0.020	0.005	57.885	0.001	0.001	0.000	0.000	0.000	0.000
59	A	101	ILE	0	-0.088	-0.034	61.666	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	102	VAL	0	0.033	0.017	64.332	0.000	0.000	0.000	0.000	0.000	0.000
61	A	103	ILE	0	-0.029	-0.019	66.856	0.000	0.000	0.000	0.000	0.000	0.000
62	A	104	GLU	-1	-0.932	-0.986	70.510	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	105	ASN	0	-0.100	-0.058	72.162	0.000	0.000	0.000	0.000	0.000	0.000
64	A	106	SER	0	0.002	0.004	73.682	0.001	0.001	0.000	0.000	0.000	0.000
65	A	107	ASP	-1	-0.876	-0.931	73.342	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	108	VAL	0	-0.048	-0.007	73.363	0.000	0.000	0.000	0.000	0.000	0.000
67	A	109	SER	0	0.012	0.002	67.931	0.000	0.000	0.000	0.000	0.000	0.000
68	A	110	PHE	0	0.075	0.013	62.624	0.001	0.001	0.000	0.000	0.000	0.000
69	A	111	LEU	0	-0.012	-0.008	64.096	0.001	0.001	0.000	0.000	0.000	0.000
70	A	112	ARG	1	0.917	0.971	68.151	0.011	0.011	0.000	0.000	0.000	0.000
71	A	113	PRO	0	0.038	0.003	71.736	0.000	0.000	0.000	0.000	0.000	0.000
72	A	114	VAL	0	-0.025	0.011	72.127	0.000	0.000	0.000	0.000	0.000	0.000
73	A	115	ALA	0	0.051	0.035	74.581	0.000	0.000	0.000	0.000	0.000	0.000
74	A	116	THR	0	-0.078	-0.049	77.824	0.000	0.000	0.000	0.000	0.000	0.000
75	A	117	GLY	0	0.004	-0.013	80.411	0.000	0.000	0.000	0.000	0.000	0.000
76	A	118	ASP	-1	-0.902	-0.939	83.966	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	119	GLU	-1	-0.993	-0.980	80.000	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	120	LYS	1	0.951	0.974	82.555	0.008	0.008	0.000	0.000	0.000	0.000
79	A	121	LEU	0	0.022	0.006	76.043	0.000	0.000	0.000	0.000	0.000	0.000
80	A	122	LYS	1	0.829	0.913	77.293	0.010	0.010	0.000	0.000	0.000	0.000
81	A	123	ASP	-1	-0.910	-0.962	77.855	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	124	GLY	0	0.011	0.031	76.159	0.000	0.000	0.000	0.000	0.000	0.000
83	A	125	GLY	0	-0.059	-0.034	71.780	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	126	PHE	0	-0.035	-0.048	67.056	0.000	0.000	0.000	0.000	0.000	0.000
85	A	127	ALA	0	0.002	0.010	68.500	0.000	0.000	0.000	0.000	0.000	0.000
86	A	128	PHE	0	-0.014	-0.026	69.017	0.000	0.000	0.000	0.000	0.000	0.000
87	A	129	PRO	0	0.024	0.027	70.856	0.000	0.000	0.000	0.000	0.000	0.000
88	A	130	ASN	0	0.002	-0.005	74.157	0.000	0.000	0.000	0.000	0.000	0.000
89	A	131	ALA	0	-0.001	0.005	74.387	0.000	0.000	0.000	0.000	0.000	0.000
90	A	132	ASN	0	-0.033	-0.023	76.477	0.000	0.000	0.000	0.000	0.000	0.000
91	A	133	ASP	-1	-0.823	-0.899	72.341	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	134	HIS	0	0.000	0.007	71.305	0.000	0.000	0.000	0.000	0.000	0.000
93	A	135	ILE	0	-0.018	-0.022	68.537	0.000	0.000	0.000	0.000	0.000	0.000
94	A	136	SER	0	0.033	0.019	67.844	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	137	PRO	0	0.004	0.020	67.834	0.000	0.000	0.000	0.000	0.000	0.000
96	A	138	MET	0	-0.011	-0.015	65.664	0.001	0.001	0.000	0.000	0.000	0.000
97	A	139	THR	0	0.039	0.039	64.788	0.000	0.000	0.000	0.000	0.000	0.000
98	A	140	LEU	0	0.013	0.000	58.069	0.001	0.001	0.000	0.000	0.000	0.000
99	A	141	ALA	0	0.016	0.000	62.259	0.001	0.001	0.000	0.000	0.000	0.000
100	A	142	ASN	0	0.011	0.001	64.466	0.000	0.000	0.000	0.000	0.000	0.000
101	A	143	LEU	0	0.029	0.014	60.848	0.001	0.001	0.000	0.000	0.000	0.000
102	A	144	LYS	1	0.906	0.946	56.343	0.007	0.007	0.000	0.000	0.000	0.000
103	A	145	GLU	-1	-0.892	-0.945	62.493	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	146	ARG	1	0.840	0.920	65.358	0.003	0.003	0.000	0.000	0.000	0.000
105	A	147	TYR	0	-0.058	-0.071	61.219	0.001	0.001	0.000	0.000	0.000	0.000
106	A	148	LYS	1	0.918	0.976	61.504	0.002	0.002	0.000	0.000	0.000	0.000
107	A	149	ASP	-1	-0.883	-0.936	62.335	0.002	0.002	0.000	0.000	0.000	0.000
108	A	150	ASN	0	-0.068	-0.036	58.870	0.001	0.001	0.000	0.000	0.000	0.000
109	A	151	VAL	0	0.064	0.014	55.144	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	152	GLU	-1	-0.861	-0.937	52.075	0.004	0.004	0.000	0.000	0.000	0.000
111	A	153	MET	0	-0.035	-0.018	54.072	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	154	MET	0	-0.022	0.004	55.825	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	155	LYS	1	0.830	0.923	49.384	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	156	LEU	0	-0.072	-0.015	50.911	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	157	ASN	0	0.052	0.048	48.728	0.000	0.000	0.000	0.000	0.000	0.000
116	A	158	ASP	-1	-0.836	-0.945	52.345	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	159	ILE	0	0.037	0.023	52.161	0.001	0.001	0.000	0.000	0.000	0.000
118	A	160	ALA	0	-0.009	-0.001	51.726	0.001	0.001	0.000	0.000	0.000	0.000
119	A	161	LEU	0	-0.010	0.017	53.845	0.001	0.001	0.000	0.000	0.000	0.000
120	A	162	CYS	0	-0.083	-0.012	57.043	0.000	0.000	0.000	0.000	0.000	0.000
121	A	163	ARG	1	0.907	0.954	53.856	0.006	0.006	0.000	0.000	0.000	0.000
122	A	164	THR	0	-0.056	-0.063	55.841	0.001	0.001	0.000	0.000	0.000	0.000
123	A	165	HIS	0	0.019	0.038	58.102	0.001	0.001	0.000	0.000	0.000	0.000
124	A	166	ALA	0	0.027	0.016	61.258	0.001	0.001	0.000	0.000	0.000	0.000
125	A	167	ALA	0	-0.036	-0.022	58.984	0.000	0.000	0.000	0.000	0.000	0.000
126	A	168	SER	0	-0.090	-0.050	60.932	0.001	0.001	0.000	0.000	0.000	0.000
127	A	169	PHE	0	0.006	0.003	62.719	0.001	0.001	0.000	0.000	0.000	0.000
128	A	170	VAL	0	-0.048	-0.019	64.758	0.000	0.000	0.000	0.000	0.000	0.000
129	A	171	MET	0	0.013	0.003	67.121	0.000	0.000	0.000	0.000	0.000	0.000
130	A	172	ALA	0	0.025	0.000	70.426	0.001	0.001	0.000	0.000	0.000	0.000
131	A	173	GLY	0	-0.001	0.008	73.220	0.000	0.000	0.000	0.000	0.000	0.000
132	A	174	ASP	-1	-0.869	-0.932	73.167	0.002	0.002	0.000	0.000	0.000	0.000
133	A	175	GLN	0	0.001	0.035	68.260	0.000	0.000	0.000	0.000	0.000	0.000
134	A	176	ASN	0	-0.022	-0.027	67.320	0.000	0.000	0.000	0.000	0.000	0.000
135	A	177	SER	0	-0.020	-0.019	65.552	0.000	0.000	0.000	0.000	0.000	0.000
136	A	178	ASN	0	-0.050	-0.038	60.103	0.001	0.001	0.000	0.000	0.000	0.000
137	A	179	TYR	0	0.029	-0.001	61.706	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	180	ARG	1	0.822	0.919	60.915	0.002	0.002	0.000	0.000	0.000	0.000
139	A	181	HIS	0	0.007	0.019	63.343	0.000	0.000	0.000	0.000	0.000	0.000
140	A	182	PRO	0	-0.045	-0.007	60.519	0.000	0.000	0.000	0.000	0.000	0.000
141	A	183	ALA	0	0.037	0.005	59.957	0.000	0.000	0.000	0.000	0.000	0.000
142	A	184	VAL	0	-0.004	-0.009	59.973	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	185	TYR	0	0.019	0.001	56.699	0.001	0.001	0.000	0.000	0.000	0.000
144	A	186	ASP	-1	-0.843	-0.939	58.760	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	187	GLU	-1	-0.842	-0.948	53.412	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	188	LYS	1	0.889	0.952	57.904	0.018	0.018	0.000	0.000	0.000	0.000
147	A	189	GLU	-1	-0.888	-0.948	60.060	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	190	LYS	1	0.872	0.967	57.025	0.013	0.013	0.000	0.000	0.000	0.000
149	A	191	THR	0	-0.016	-0.019	61.279	0.001	0.001	0.000	0.000	0.000	0.000
150	A	193	HIS	0	0.027	0.012	62.929	0.001	0.001	0.000	0.000	0.000	0.000
151	A	194	MET	0	0.009	0.015	63.867	0.000	0.000	0.000	0.000	0.000	0.000
152	A	195	LEU	0	-0.020	-0.018	62.903	0.000	0.000	0.000	0.000	0.000	0.000
153	A	196	TYR	0	0.034	0.016	66.335	0.000	0.000	0.000	0.000	0.000	0.000
154	A	197	LEU	0	-0.020	-0.008	68.427	0.000	0.000	0.000	0.000	0.000	0.000
155	A	198	SER	0	0.056	0.011	63.897	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	199	ALA	0	-0.026	-0.001	63.769	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	200	GLN	0	0.028	0.000	59.815	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	201	GLU	-1	-0.811	-0.921	63.441	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	202	ASN	0	-0.069	-0.015	65.737	0.001	0.001	0.000	0.000	0.000	0.000
160	A	203	MET	0	0.079	0.039	66.442	0.000	0.000	0.000	0.000	0.000	0.000
161	A	204	GLY	0	0.037	0.011	70.450	0.000	0.000	0.000	0.000	0.000	0.000
162	A	205	PRO	0	0.050	0.012	73.215	0.000	0.000	0.000	0.000	0.000	0.000
163	A	206	ARG	1	0.906	0.965	75.666	0.009	0.009	0.000	0.000	0.000	0.000
164	A	207	TYR	0	-0.042	-0.024	72.747	0.001	0.001	0.000	0.000	0.000	0.000
165	A	208	CYS	0	-0.060	0.000	71.764	0.000	0.000	0.000	0.000	0.000	0.000
166	A	209	SER	0	0.036	0.015	75.986	0.000	0.000	0.000	0.000	0.000	0.000
167	A	210	PRO	0	0.034	0.016	74.907	0.000	0.000	0.000	0.000	0.000	0.000
168	A	211	ASP	-1	-0.871	-0.938	76.685	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	212	ALA	0	0.031	0.011	79.264	0.000	0.000	0.000	0.000	0.000	0.000
170	A	213	GLN	0	-0.018	-0.010	80.795	0.000	0.000	0.000	0.000	0.000	0.000
171	A	214	ASN	0	-0.043	-0.020	82.457	0.001	0.001	0.000	0.000	0.000	0.000
172	A	215	ARG	1	0.882	0.930	79.069	0.010	0.010	0.000	0.000	0.000	0.000
173	A	216	ASP	-1	-0.891	-0.939	82.387	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	217	ALA	0	-0.002	0.020	80.765	0.000	0.000	0.000	0.000	0.000	0.000
175	A	218	VAL	0	0.009	-0.006	74.876	0.000	0.000	0.000	0.000	0.000	0.000
176	A	219	PHE	0	0.032	0.020	72.625	0.000	0.000	0.000	0.000	0.000	0.000
177	A	221	PHE	0	0.038	0.013	67.073	0.000	0.000	0.000	0.000	0.000	0.000
178	A	222	LYS	1	0.950	0.986	63.645	0.018	0.018	0.000	0.000	0.000	0.000
179	A	223	PRO	0	-0.001	0.009	59.933	0.000	0.000	0.000	0.000	0.000	0.000
180	A	224	ASP	-1	-0.840	-0.933	59.853	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	225	LYS	1	0.851	0.938	52.088	0.025	0.025	0.000	0.000	0.000	0.000
182	A	226	ASP	-1	-0.849	-0.919	58.532	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	227	GLU	-1	-0.936	-0.977	59.572	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	228	SER	0	-0.050	-0.026	60.607	0.001	0.001	0.000	0.000	0.000	0.000
185	A	229	PHE	0	0.018	-0.004	60.084	0.001	0.001	0.000	0.000	0.000	0.000
186	A	230	GLU	-1	-0.857	-0.920	56.383	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	231	ASN	0	-0.047	-0.026	55.920	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	232	LEU	0	-0.001	0.019	57.701	0.001	0.001	0.000	0.000	0.000	0.000
189	A	233	VAL	0	0.000	0.000	53.637	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	234	TYR	0	0.030	0.013	56.304	0.001	0.001	0.000	0.000	0.000	0.000
191	A	235	LEU	0	-0.031	-0.026	54.220	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	236	SER	0	0.009	0.008	54.461	0.001	0.001	0.000	0.000	0.000	0.000
193	A	237	LYS	1	0.909	0.938	56.333	0.003	0.003	0.000	0.000	0.000	0.000
194	A	238	ASN	0	-0.050	-0.017	52.724	0.002	0.002	0.000	0.000	0.000	0.000
195	A	239	VAL	0	-0.050	-0.006	50.814	0.000	0.000	0.000	0.000	0.000	0.000
196	A	240	ARG	1	0.809	0.904	44.143	0.012	0.012	0.000	0.000	0.000	0.000
197	A	241	ASN	0	0.076	0.015	49.029	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	242	ASP	-1	-0.834	-0.901	43.756	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	243	TRP	0	0.030	-0.019	44.640	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	244	ASP	-1	-0.883	-0.934	44.890	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	245	LYS	1	0.881	0.932	39.682	0.018	0.018	0.000	0.000	0.000	0.000
202	A	246	LYS	1	0.832	0.907	39.699	0.006	0.006	0.000	0.000	0.000	0.000
203	A	248	PRO	0	-0.018	-0.003	43.389	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	249	ARG	1	0.804	0.880	44.366	0.024	0.024	0.000	0.000	0.000	0.000
205	A	250	LYS	1	0.913	0.974	43.362	0.030	0.030	0.000	0.000	0.000	0.000
206	A	251	ASN	0	0.009	0.007	43.543	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	252	LEU	0	-0.001	-0.002	37.848	0.000	0.000	0.000	0.000	0.000	0.000
208	A	253	GLY	0	0.061	0.025	40.732	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	254	ASN	0	-0.046	-0.029	36.874	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	255	ALA	0	-0.014	-0.011	36.373	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	256	LYS	1	0.827	0.944	36.999	0.074	0.074	0.000	0.000	0.000	0.000
212	A	257	PHE	0	-0.012	-0.035	36.747	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	258	GLY	0	0.071	0.031	35.047	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	259	LEU	0	-0.008	-0.021	34.150	0.005	0.005	0.000	0.000	0.000	0.000
215	A	260	TRP	0	0.000	-0.001	24.063	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	261	VAL	0	0.015	0.001	29.297	0.006	0.006	0.000	0.000	0.000	0.000
217	A	262	ASP	-1	-0.768	-0.865	23.524	-0.157	-0.157	0.000	0.000	0.000	0.000
218	A	263	GLY	0	0.091	0.034	23.065	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	264	ASN	0	0.008	0.000	23.899	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	265	CYS	0	-0.094	-0.012	26.766	0.009	0.009	0.000	0.000	0.000	0.000
221	A	266	GLU	-1	-0.855	-0.934	29.726	-0.116	-0.116	0.000	0.000	0.000	0.000
222	A	267	GLU	-1	-0.803	-0.914	32.840	-0.067	-0.067	0.000	0.000	0.000	0.000
223	A	268	ILE	0	-0.054	-0.020	36.614	0.000	0.000	0.000	0.000	0.000	0.000
224	A	269	PRO	0	0.001	0.000	38.167	0.001	0.001	0.000	0.000	0.000	0.000
225	A	270	TYR	0	0.000	0.001	40.895	0.003	0.003	0.000	0.000	0.000	0.000
226	A	271	VAL	0	0.001	-0.002	43.054	0.001	0.001	0.000	0.000	0.000	0.000
227	A	272	LYS	1	0.882	0.942	45.910	0.031	0.031	0.000	0.000	0.000	0.000
228	A	273	GLU	-1	-0.874	-0.941	48.770	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	274	VAL	0	-0.050	-0.029	50.088	0.002	0.002	0.000	0.000	0.000	0.000
230	A	275	GLU	-1	-0.850	-0.921	52.123	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	276	ALA	0	-0.038	-0.026	51.878	0.001	0.001	0.000	0.000	0.000	0.000
232	A	277	GLU	-1	-0.908	-0.948	52.996	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	278	ASP	-1	-0.863	-0.956	52.319	-0.032	-0.032	0.000	0.000	0.000	0.000
234	A	279	LEU	0	-0.006	-0.008	47.394	0.000	0.000	0.000	0.000	0.000	0.000
235	A	280	ARG	1	0.892	0.943	50.639	0.026	0.026	0.000	0.000	0.000	0.000
236	A	281	GLU	-1	-0.843	-0.909	53.722	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	282	CYS	0	-0.080	-0.020	48.199	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	283	ASN	0	-0.022	-0.028	49.209	0.002	0.002	0.000	0.000	0.000	0.000
239	A	284	ARG	1	0.901	0.952	51.447	0.024	0.024	0.000	0.000	0.000	0.000
240	A	285	ILE	0	0.005	0.003	52.815	0.001	0.001	0.000	0.000	0.000	0.000
241	A	286	VAL	0	-0.013	-0.007	48.073	0.001	0.001	0.000	0.000	0.000	0.000
242	A	287	PHE	0	0.012	0.006	51.454	0.001	0.001	0.000	0.000	0.000	0.000
243	A	288	GLY	0	0.002	0.006	53.567	0.001	0.001	0.000	0.000	0.000	0.000
244	A	289	ALA	0	-0.031	-0.018	52.634	0.001	0.001	0.000	0.000	0.000	0.000
245	A	290	SER	0	-0.058	-0.027	51.374	0.000	0.000	0.000	0.000	0.000	0.000
246	A	291	ALA	0	-0.023	-0.007	50.739	0.001	0.001	0.000	0.000	0.000	0.000
247	A	292	SER	0	0.001	0.006	52.763	0.001	0.001	0.000	0.000	0.000	0.000
248	A	293	ASP	-1	-0.746	-0.876	55.753	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	294	GLN	0	0.010	-0.004	58.230	0.001	0.001	0.000	0.000	0.000	0.000
250	A	295	PRO	0	-0.038	-0.018	61.295	0.000	0.000	0.000	0.000	0.000	0.000
251	A	296	THR	0	-0.003	0.002	61.485	0.000	0.000	0.000	0.000	0.000	0.000
252	A	335	PHE	0	0.021	0.008	59.148	0.000	0.000	0.000	0.000	0.000	0.000
253	A	336	LYS	1	0.851	0.923	55.158	0.006	0.006	0.000	0.000	0.000	0.000
254	A	337	SER	0	-0.005	-0.002	52.779	0.000	0.000	0.000	0.000	0.000	0.000
255	A	338	LYS	1	0.912	0.938	49.459	0.008	0.008	0.000	0.000	0.000	0.000
256	A	339	GLY	0	0.084	0.053	48.621	0.000	0.000	0.000	0.000	0.000	0.000
257	A	340	ARG	1	0.851	0.953	47.037	0.014	0.014	0.000	0.000	0.000	0.000
258	A	341	GLY	0	0.070	0.007	48.126	0.001	0.001	0.000	0.000	0.000	0.000
259	A	342	PHE	0	-0.037	-0.020	47.936	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	343	ASN	0	-0.009	-0.008	46.334	0.001	0.001	0.000	0.000	0.000	0.000
261	A	344	TRP	0	-0.070	-0.039	42.340	0.001	0.001	0.000	0.000	0.000	0.000
262	A	345	ALA	0	0.033	0.002	44.969	0.000	0.000	0.000	0.000	0.000	0.000
263	A	346	ASN	0	-0.017	0.017	40.140	0.000	0.000	0.000	0.000	0.000	0.000
264	A	347	PHE	0	0.042	0.006	43.910	0.001	0.001	0.000	0.000	0.000	0.000
265	A	348	ASP	-1	-0.810	-0.899	44.667	-0.058	-0.058	0.000	0.000	0.000	0.000
266	A	349	SER	0	-0.003	-0.025	45.136	0.002	0.002	0.000	0.000	0.000	0.000
267	A	350	VAL	0	-0.062	-0.029	45.198	0.002	0.002	0.000	0.000	0.000	0.000
268	A	351	LYS	1	0.920	0.953	45.338	0.059	0.059	0.000	0.000	0.000	0.000
269	A	352	LYS	1	0.903	0.989	49.280	0.043	0.043	0.000	0.000	0.000	0.000
270	A	353	LYS	1	0.887	0.950	48.795	0.043	0.043	0.000	0.000	0.000	0.000
271	A	355	TYR	0	-0.003	0.000	44.884	0.000	0.000	0.000	0.000	0.000	0.000
272	A	356	ILE	0	0.016	0.008	45.793	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	357	PHE	0	0.002	-0.014	41.314	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	358	ASN	0	-0.010	-0.015	45.907	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	359	THR	0	-0.017	0.010	40.308	0.002	0.002	0.000	0.000	0.000	0.000
276	A	360	LYS	1	0.966	0.985	36.680	0.031	0.031	0.000	0.000	0.000	0.000
277	A	361	PRO	0	0.057	0.047	37.447	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	362	THR	0	-0.065	-0.052	32.814	0.000	0.000	0.000	0.000	0.000	0.000
279	A	364	LEU	0	0.013	0.024	32.250	0.005	0.005	0.000	0.000	0.000	0.000
280	A	365	ILE	0	0.022	0.006	32.016	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	366	ASN	0	-0.035	-0.032	31.770	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	367	ASP	-1	-0.789	-0.915	33.681	-0.080	-0.080	0.000	0.000	0.000	0.000
283	A	368	LYS	1	0.938	0.964	36.721	0.081	0.081	0.000	0.000	0.000	0.000
284	A	369	ASN	0	-0.017	0.004	38.992	0.003	0.003	0.000	0.000	0.000	0.000
285	A	370	PHE	0	-0.015	-0.005	40.080	0.003	0.003	0.000	0.000	0.000	0.000
286	A	371	ILE	0	0.001	0.009	41.182	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	372	ALA	0	0.000	0.013	39.935	0.001	0.001	0.000	0.000	0.000	0.000
288	A	373	THR	0	-0.003	-0.008	42.070	0.003	0.003	0.000	0.000	0.000	0.000
289	A	374	THR	0	0.022	0.000	43.772	0.000	0.000	0.000	0.000	0.000	0.000
290	A	375	ALA	0	0.029	0.021	46.470	0.001	0.001	0.000	0.000	0.000	0.000
291	A	376	LEU	0	-0.031	-0.029	46.768	0.001	0.001	0.000	0.000	0.000	0.000
292	A	377	SER	0	-0.029	-0.018	46.172	0.001	0.001	0.000	0.000	0.000	0.000
293	A	378	HIS	0	0.068	0.032	48.292	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	379	PRO	0	0.039	0.028	49.808	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	380	GLN	0	-0.030	-0.026	51.141	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	381	GLU	-1	-0.841	-0.896	47.481	-0.027	-0.027	0.000	0.000	0.000	0.000
297	A	382	VAL	0	0.009	0.003	43.460	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	383	ASP	-1	-0.916	-0.948	39.502	-0.044	-0.044	0.000	0.000	0.000	0.000
299	A	384	LEU	0	-0.009	-0.015	40.163	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	385	GLU	-1	-0.942	-0.954	34.806	-0.058	-0.058	0.000	0.000	0.000	0.000
301	A	386	PHE	0	0.020	0.006	30.362	0.000	0.000	0.000	0.000	0.000	0.000
302	A	387	PRO	0	0.040	0.023	30.409	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	388	CYS	0	-0.104	-0.065	28.455	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	389	SER	0	-0.046	-0.031	25.124	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	390	ILE	0	0.009	0.021	24.294	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	391	TYR	0	0.012	0.010	22.212	0.002	0.002	0.000	0.000	0.000	0.000
307	A	392	LYS	1	0.919	0.965	19.675	0.140	0.140	0.000	0.000	0.000	0.000
308	A	393	ASP	-1	-0.824	-0.895	19.333	-0.100	-0.100	0.000	0.000	0.000	0.000
309	A	394	GLU	-1	-0.886	-0.946	20.164	-0.075	-0.075	0.000	0.000	0.000	0.000
310	A	395	ILE	0	-0.030	-0.026	14.935	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	396	GLU	-1	-0.871	-0.950	15.490	-0.175	-0.175	0.000	0.000	0.000	0.000
312	A	397	ARG	1	0.809	0.915	15.844	0.056	0.056	0.000	0.000	0.000	0.000
313	A	398	GLU	-1	-0.929	-0.975	14.970	-0.040	-0.040	0.000	0.000	0.000	0.000
314	A	399	ILE	0	-0.044	-0.027	10.427	0.011	0.011	0.000	0.000	0.000	0.000
315	A	400	LYS	1	0.915	0.975	11.809	0.056	0.056	0.000	0.000	0.000	0.000
316	A	401	LYS	1	0.874	0.952	10.369	0.123	0.123	0.000	0.000	0.000	0.000
317	A	414	GLU	-1	-0.928	-0.975	2.451	0.769	1.838	0.780	-0.715	-1.134	-0.002
318	A	415	ARG	1	0.926	0.980	2.523	-3.865	-2.042	1.540	-1.739	-1.625	-0.019
319	A	416	ILE	0	0.034	0.020	4.461	-0.001	0.139	-0.001	-0.011	-0.128	0.000
320	A	417	VAL	0	-0.014	-0.017	7.384	-0.133	-0.133	0.000	0.000	0.000	0.000
321	A	418	LEU	0	0.049	0.021	10.626	0.073	0.073	0.000	0.000	0.000	0.000
322	A	419	PRO	0	0.061	0.028	13.012	0.029	0.029	0.000	0.000	0.000	0.000
323	A	420	ARG	1	0.777	0.873	16.842	0.148	0.148	0.000	0.000	0.000	0.000
324	A	421	ILE	0	-0.034	-0.016	18.757	0.031	0.031	0.000	0.000	0.000	0.000
325	A	422	PHE	0	-0.042	-0.030	17.999	-0.029	-0.029	0.000	0.000	0.000	0.000
326	A	423	ILE	0	0.006	0.024	21.324	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	424	SER	0	0.029	0.000	20.071	0.008	0.008	0.000	0.000	0.000	0.000
328	A	425	ASN	0	0.028	0.024	22.569	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	426	ASP	-1	-0.894	-0.925	17.822	-0.271	-0.271	0.000	0.000	0.000	0.000
330	A	427	LYS	1	0.921	0.958	19.183	0.209	0.209	0.000	0.000	0.000	0.000
331	A	428	GLU	-1	-0.868	-0.943	15.267	-0.334	-0.334	0.000	0.000	0.000	0.000
332	A	429	SER	0	-0.084	-0.044	14.446	-0.057	-0.057	0.000	0.000	0.000	0.000
333	A	430	ILE	0	-0.020	0.003	14.558	-0.031	-0.031	0.000	0.000	0.000	0.000
334	A	431	LYS	1	0.928	0.981	10.105	0.765	0.765	0.000	0.000	0.000	0.000
335	A	432	CYS	0	-0.120	-0.040	14.237	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	433	PRO	0	-0.005	-0.001	16.961	-0.020	-0.020	0.000	0.000	0.000	0.000
337	A	434	CYS	0	-0.084	-0.016	17.854	0.015	0.015	0.000	0.000	0.000	0.000
338	A	435	GLU	-1	-0.844	-0.945	20.318	-0.275	-0.275	0.000	0.000	0.000	0.000
339	A	436	PRO	0	-0.062	-0.028	20.373	0.018	0.018	0.000	0.000	0.000	0.000
340	A	437	GLU	-1	-0.871	-0.929	23.123	-0.131	-0.131	0.000	0.000	0.000	0.000
341	A	438	ARG	1	0.937	0.968	26.691	0.122	0.122	0.000	0.000	0.000	0.000
342	A	439	ILE	0	0.034	0.014	28.387	0.008	0.008	0.000	0.000	0.000	0.000
343	A	440	SER	0	-0.019	-0.019	30.842	0.004	0.004	0.000	0.000	0.000	0.000
344	A	441	GLN	0	-0.058	-0.046	34.009	0.004	0.004	0.000	0.000	0.000	0.000
345	A	442	SER	0	0.003	0.031	30.673	0.002	0.002	0.000	0.000	0.000	0.000
346	A	443	THR	0	0.044	0.020	32.792	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	445	ASN	0	-0.053	-0.022	28.350	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	446	PHE	0	-0.012	-0.014	25.922	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	447	TYR	0	0.027	-0.003	23.142	0.005	0.005	0.000	0.000	0.000	0.000
350	A	448	VAL	0	0.040	0.006	24.019	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	450	ASN	0	0.021	-0.008	22.525	0.008	0.008	0.000	0.000	0.000	0.000
352	A	452	VAL	0	0.028	0.004	19.060	-0.034	-0.034	0.000	0.000	0.000	0.000
353	A	453	GLU	-1	-0.830	-0.907	20.917	-0.169	-0.169	0.000	0.000	0.000	0.000
354	A	454	LYS	1	0.864	0.935	22.692	0.159	0.159	0.000	0.000	0.000	0.000
355	A	455	ARG	1	0.856	0.900	19.801	0.148	0.148	0.000	0.000	0.000	0.000
356	A	456	ALA	0	-0.027	-0.006	26.106	0.013	0.013	0.000	0.000	0.000	0.000
357	A	457	GLU	-1	-0.923	-0.964	29.236	-0.081	-0.081	0.000	0.000	0.000	0.000
358	A	458	ILE	0	-0.016	-0.006	32.492	0.005	0.005	0.000	0.000	0.000	0.000
359	A	459	LYS	1	0.918	0.973	35.843	0.056	0.056	0.000	0.000	0.000	0.000
360	A	460	GLU	-1	-0.849	-0.949	38.994	-0.049	-0.049	0.000	0.000	0.000	0.000
361	A	461	ASN	0	-0.052	-0.017	41.516	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	462	ASN	0	-0.030	-0.013	39.758	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	463	GLN	0	0.000	0.010	37.145	0.000	0.000	0.000	0.000	0.000	0.000
364	A	464	VAL	0	0.010	0.011	31.471	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	465	VAL	0	-0.045	-0.026	33.526	0.006	0.006	0.000	0.000	0.000	0.000
366	A	466	ILE	0	-0.007	-0.009	28.038	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	467	LYS	1	0.909	0.959	28.407	0.116	0.116	0.000	0.000	0.000	0.000
368	A	468	GLU	-1	-0.853	-0.920	30.260	-0.043	-0.043	0.000	0.000	0.000	0.000
369	A	469	GLU	-1	-0.879	-0.949	27.994	-0.086	-0.086	0.000	0.000	0.000	0.000
370	A	470	PHE	0	-0.005	-0.017	23.283	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	471	ARG	1	0.814	0.887	27.214	0.052	0.052	0.000	0.000	0.000	0.000
372	A	472	ASP	-1	-0.885	-0.932	28.747	-0.030	-0.030	0.000	0.000	0.000	0.000
373	A	473	TYR	0	-0.060	-0.004	19.069	0.001	0.001	0.000	0.000	0.000	0.000
374	A	474	TYR	0	-0.073	-0.043	21.904	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:PRO)