FMO DATABASE

FMODB ID: 98JG2

Calculation Name: 3NRK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NRK

Chain ID: A

ChEMBL ID:

UniProt ID: Q72NB3

Base Structure: X-ray

Registration Date: 2023-09-24

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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4179480.081639
FMO2-HF: Nuclear repulsion	4052337.510436
FMO2-HF: Total energy	-127142.571203
FMO2-MP2: Total energy	-127517.858454

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:50:LEU)

Summations of interaction energy for fragment #1(A:50:LEU)

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.
0.034	1.615	-0.003	-0.529	-1.049	0.002

Interaction energy analysis for fragmet #1(A:50:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.009

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	52	ARG	1	0.797	0.895	3.875	1.725	3.240	-0.002	-0.522	-0.991	0.002
4	A	53	VAL	0	0.034	0.012	5.177	-0.234	-0.168	-0.001	-0.007	-0.058	0.000
5	A	54	ILE	0	-0.041	0.001	8.999	-0.100	-0.100	0.000	0.000	0.000	0.000
6	A	55	ALA	0	0.023	-0.007	10.871	0.012	0.012	0.000	0.000	0.000	0.000
7	A	56	THR	0	-0.010	0.009	14.312	0.038	0.038	0.000	0.000	0.000	0.000
8	A	57	VAL	0	-0.006	0.004	16.710	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	58	GLY	0	0.058	0.026	20.090	0.008	0.008	0.000	0.000	0.000	0.000
10	A	59	THR	0	-0.041	-0.026	20.548	0.013	0.013	0.000	0.000	0.000	0.000
11	A	60	VAL	0	0.044	0.039	17.604	0.035	0.035	0.000	0.000	0.000	0.000
12	A	61	SER	0	-0.043	-0.035	13.181	0.013	0.013	0.000	0.000	0.000	0.000
13	A	62	ILE	0	-0.010	0.006	12.722	0.008	0.008	0.000	0.000	0.000	0.000
14	A	63	SER	0	-0.026	-0.013	8.399	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	64	GLU	-1	-0.762	-0.910	5.125	-1.471	-1.471	0.000	0.000	0.000	0.000
16	A	65	LEU	0	0.025	0.028	7.658	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	66	ASP	-1	-0.806	-0.907	8.685	0.104	0.104	0.000	0.000	0.000	0.000
18	A	67	LEU	0	-0.065	-0.027	10.369	0.042	0.042	0.000	0.000	0.000	0.000
19	A	68	ASP	-1	-0.891	-0.941	7.988	-1.062	-1.062	0.000	0.000	0.000	0.000
20	A	69	ASP	-1	-0.917	-0.960	11.406	-0.100	-0.100	0.000	0.000	0.000	0.000
21	A	70	ALA	0	-0.047	-0.023	14.075	0.034	0.034	0.000	0.000	0.000	0.000
22	A	71	THR	0	-0.083	-0.074	13.399	0.012	0.012	0.000	0.000	0.000	0.000
23	A	72	GLU	-1	-0.830	-0.895	15.791	-0.149	-0.149	0.000	0.000	0.000	0.000
24	A	73	LYS	1	0.921	0.960	18.671	0.080	0.080	0.000	0.000	0.000	0.000
25	A	74	TYR	0	-0.035	-0.040	19.032	0.010	0.010	0.000	0.000	0.000	0.000
26	A	75	ASN	0	0.012	0.001	17.975	0.015	0.015	0.000	0.000	0.000	0.000
27	A	76	ARG	1	0.776	0.871	21.835	0.143	0.143	0.000	0.000	0.000	0.000
28	A	77	LEU	0	-0.010	-0.007	23.491	0.014	0.014	0.000	0.000	0.000	0.000
29	A	78	GLN	0	0.037	0.023	21.757	0.006	0.006	0.000	0.000	0.000	0.000
30	A	79	LYS	1	0.811	0.919	25.642	0.093	0.093	0.000	0.000	0.000	0.000
31	A	80	HIS	0	-0.013	-0.009	28.860	0.007	0.007	0.000	0.000	0.000	0.000
32	A	81	LEU	0	-0.017	0.002	24.547	0.007	0.007	0.000	0.000	0.000	0.000
33	A	82	LYS	1	0.908	0.976	28.687	0.041	0.041	0.000	0.000	0.000	0.000
34	A	83	HIS	0	-0.017	-0.037	29.343	0.009	0.009	0.000	0.000	0.000	0.000
35	A	84	GLU	-1	-0.780	-0.860	22.816	-0.137	-0.137	0.000	0.000	0.000	0.000
36	A	85	ASP	-1	-0.822	-0.888	26.328	-0.088	-0.088	0.000	0.000	0.000	0.000
37	A	86	TYR	0	-0.004	-0.037	24.196	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	87	ARG	1	0.804	0.900	24.832	0.087	0.087	0.000	0.000	0.000	0.000
39	A	88	LYS	1	0.920	0.975	21.519	0.112	0.112	0.000	0.000	0.000	0.000
40	A	89	SER	0	-0.035	-0.045	17.414	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	90	PHE	0	0.009	-0.007	14.170	0.013	0.013	0.000	0.000	0.000	0.000
42	A	91	ARG	1	0.829	0.904	8.386	0.815	0.815	0.000	0.000	0.000	0.000
43	A	92	THR	0	0.001	0.002	14.996	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	93	ARG	1	0.852	0.920	17.562	0.203	0.203	0.000	0.000	0.000	0.000
45	A	94	ILE	0	0.011	0.026	14.575	0.023	0.023	0.000	0.000	0.000	0.000
46	A	95	ILE	0	0.046	0.024	12.626	0.022	0.022	0.000	0.000	0.000	0.000
47	A	96	ASP	-1	-0.858	-0.894	16.283	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	97	PHE	0	0.008	-0.006	19.186	0.028	0.028	0.000	0.000	0.000	0.000
49	A	98	LEU	0	0.000	-0.014	14.896	0.023	0.023	0.000	0.000	0.000	0.000
50	A	99	ILE	0	0.008	-0.005	17.721	0.031	0.031	0.000	0.000	0.000	0.000
51	A	100	ASP	-1	-0.894	-0.951	20.252	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	101	ARG	1	0.782	0.871	21.202	0.069	0.069	0.000	0.000	0.000	0.000
53	A	102	ALA	0	0.055	0.031	19.660	0.013	0.013	0.000	0.000	0.000	0.000
54	A	103	ILE	0	0.017	0.014	21.642	0.015	0.015	0.000	0.000	0.000	0.000
55	A	104	VAL	0	-0.054	-0.025	25.008	0.007	0.007	0.000	0.000	0.000	0.000
56	A	105	ASP	-1	-0.917	-0.962	22.111	0.033	0.033	0.000	0.000	0.000	0.000
57	A	106	VAL	0	0.026	0.006	22.937	0.007	0.007	0.000	0.000	0.000	0.000
58	A	107	VAL	0	0.006	-0.004	25.556	0.003	0.003	0.000	0.000	0.000	0.000
59	A	108	ALA	0	-0.037	-0.024	28.523	0.000	0.000	0.000	0.000	0.000	0.000
60	A	109	GLU	-1	-0.933	-0.969	24.844	0.107	0.107	0.000	0.000	0.000	0.000
61	A	110	GLU	-1	-0.971	-0.977	28.930	0.051	0.051	0.000	0.000	0.000	0.000
62	A	111	GLU	-1	-0.938	-0.970	31.416	0.032	0.032	0.000	0.000	0.000	0.000
63	A	112	SER	0	-0.058	-0.030	32.789	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	113	ILE	0	-0.074	-0.016	32.065	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	114	GLN	0	-0.009	-0.005	30.451	0.009	0.009	0.000	0.000	0.000	0.000
66	A	115	VAL	0	-0.053	-0.044	29.171	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	116	ASN	0	-0.001	-0.010	28.667	0.000	0.000	0.000	0.000	0.000	0.000
68	A	117	GLU	-1	-0.805	-0.903	28.609	0.045	0.045	0.000	0.000	0.000	0.000
69	A	118	GLN	0	0.000	0.004	30.245	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	119	ARG	1	0.930	0.975	33.071	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	120	VAL	0	-0.015	-0.007	29.100	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	121	ASP	-1	-0.809	-0.893	32.567	0.005	0.005	0.000	0.000	0.000	0.000
73	A	122	SER	0	-0.004	-0.027	35.074	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	123	GLU	-1	-0.817	-0.887	34.788	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	124	ILE	0	-0.043	-0.026	32.494	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	125	GLU	-1	-0.838	-0.941	36.826	0.003	0.003	0.000	0.000	0.000	0.000
77	A	126	LYS	1	0.832	0.918	38.874	0.001	0.001	0.000	0.000	0.000	0.000
78	A	127	ARG	1	0.850	0.926	34.573	0.017	0.017	0.000	0.000	0.000	0.000
79	A	128	MET	0	-0.039	-0.004	38.532	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	129	GLU	-1	-0.925	-0.948	42.312	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	130	VAL	0	-0.097	-0.048	43.509	0.000	0.000	0.000	0.000	0.000	0.000
82	A	131	MET	0	-0.071	-0.043	39.052	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	132	GLY	0	-0.022	0.005	44.554	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	133	ILE	0	-0.086	-0.054	41.196	0.001	0.001	0.000	0.000	0.000	0.000
85	A	134	THR	0	0.054	0.043	44.724	0.001	0.001	0.000	0.000	0.000	0.000
86	A	135	ASN	0	-0.016	-0.009	41.848	0.000	0.000	0.000	0.000	0.000	0.000
87	A	136	ARG	1	0.939	0.938	34.790	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	137	LYS	1	1.002	1.011	37.578	0.019	0.019	0.000	0.000	0.000	0.000
89	A	138	GLN	0	0.017	-0.003	38.021	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	139	PHE	0	0.056	0.038	35.905	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	140	GLU	-1	-0.912	-0.956	33.045	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	141	LYS	1	0.828	0.910	33.082	0.040	0.040	0.000	0.000	0.000	0.000
93	A	142	THR	0	-0.022	-0.034	36.410	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	143	MET	0	0.025	0.014	33.239	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	144	GLU	-1	-0.845	-0.895	30.884	-0.058	-0.058	0.000	0.000	0.000	0.000
96	A	145	THR	0	-0.086	-0.033	32.622	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	146	SER	0	-0.028	-0.020	34.504	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	147	SER	0	-0.040	-0.020	29.773	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	148	GLY	0	0.022	0.022	29.886	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	149	MET	0	-0.059	-0.026	24.477	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	150	PRO	0	0.058	0.051	24.618	0.007	0.007	0.000	0.000	0.000	0.000
102	A	151	PHE	0	0.099	0.034	27.082	0.000	0.000	0.000	0.000	0.000	0.000
103	A	152	GLU	-1	-0.868	-0.946	24.950	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	153	LEU	0	-0.008	0.003	21.055	0.004	0.004	0.000	0.000	0.000	0.000
105	A	154	TRP	0	0.027	0.009	24.457	0.005	0.005	0.000	0.000	0.000	0.000
106	A	155	VAL	0	0.024	0.015	27.043	0.005	0.005	0.000	0.000	0.000	0.000
107	A	156	THR	0	-0.034	-0.053	22.496	0.003	0.003	0.000	0.000	0.000	0.000
108	A	157	GLU	-1	-0.846	-0.908	24.870	-0.058	-0.058	0.000	0.000	0.000	0.000
109	A	158	LEU	0	-0.005	-0.002	26.972	0.004	0.004	0.000	0.000	0.000	0.000
110	A	159	PRO	0	0.045	0.027	25.979	0.002	0.002	0.000	0.000	0.000	0.000
111	A	160	TYR	0	0.045	0.033	26.058	0.000	0.000	0.000	0.000	0.000	0.000
112	A	161	GLN	0	-0.003	-0.011	27.978	0.003	0.003	0.000	0.000	0.000	0.000
113	A	162	ILE	0	-0.036	-0.017	31.458	0.001	0.001	0.000	0.000	0.000	0.000
114	A	163	LYS	1	0.928	0.956	25.504	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	164	LYS	1	0.888	0.957	30.975	0.032	0.032	0.000	0.000	0.000	0.000
116	A	165	GLY	0	-0.001	-0.004	32.463	0.000	0.000	0.000	0.000	0.000	0.000
117	A	166	GLN	0	-0.018	-0.022	34.684	0.004	0.004	0.000	0.000	0.000	0.000
118	A	167	LEU	0	0.033	0.025	30.597	0.001	0.001	0.000	0.000	0.000	0.000
119	A	168	LEU	0	-0.039	-0.035	35.191	0.000	0.000	0.000	0.000	0.000	0.000
120	A	169	GLN	0	-0.087	-0.025	37.702	0.002	0.002	0.000	0.000	0.000	0.000
121	A	170	LEU	0	-0.017	-0.005	36.645	0.000	0.000	0.000	0.000	0.000	0.000
122	A	171	LYS	1	0.927	0.979	33.186	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	172	ILE	0	-0.047	-0.010	34.668	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	173	ALA	0	0.051	0.036	39.194	0.001	0.001	0.000	0.000	0.000	0.000
125	A	174	VAL	0	-0.011	-0.014	41.657	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	175	PRO	0	-0.010	0.002	43.606	0.001	0.001	0.000	0.000	0.000	0.000
127	A	176	PRO	0	0.058	0.020	47.360	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	177	PRO	0	-0.030	-0.001	47.863	0.000	0.000	0.000	0.000	0.000	0.000
129	A	178	ASN	0	0.034	0.022	50.123	0.001	0.001	0.000	0.000	0.000	0.000
130	A	179	GLU	-1	-0.802	-0.915	53.559	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	180	GLN	0	0.001	-0.009	55.175	0.000	0.000	0.000	0.000	0.000	0.000
132	A	181	GLU	-1	-0.843	-0.913	49.196	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	182	ILE	0	-0.009	0.000	52.073	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	183	ARG	1	0.926	0.941	53.691	0.011	0.011	0.000	0.000	0.000	0.000
135	A	184	SER	0	0.013	0.007	52.893	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	185	TRP	0	0.097	0.058	47.461	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	186	TYR	0	-0.047	-0.057	51.909	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	187	ASN	0	-0.098	-0.074	55.042	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	188	GLN	0	-0.015	-0.004	51.011	0.001	0.001	0.000	0.000	0.000	0.000
140	A	189	ASN	0	-0.041	-0.004	49.416	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	190	LYS	1	0.962	0.979	52.219	0.020	0.020	0.000	0.000	0.000	0.000
142	A	191	ASP	-1	-0.867	-0.928	50.395	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	192	LYS	1	0.833	0.913	47.039	0.031	0.031	0.000	0.000	0.000	0.000
144	A	193	VAL	0	-0.054	-0.006	51.523	0.001	0.001	0.000	0.000	0.000	0.000
145	A	194	GLY	0	0.056	0.041	54.696	0.000	0.000	0.000	0.000	0.000	0.000
146	A	195	PHE	0	-0.071	-0.056	56.349	0.001	0.001	0.000	0.000	0.000	0.000
147	A	196	GLU	-1	-0.790	-0.881	59.756	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	197	ILE	0	-0.033	-0.046	62.330	0.000	0.000	0.000	0.000	0.000	0.000
149	A	198	ARG	1	0.866	0.937	65.117	0.012	0.012	0.000	0.000	0.000	0.000
150	A	199	TYR	0	0.019	0.012	65.607	0.000	0.000	0.000	0.000	0.000	0.000
151	A	200	ARG	1	0.897	0.971	70.051	0.012	0.012	0.000	0.000	0.000	0.000
152	A	201	ILE	0	0.001	-0.006	68.160	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	202	ILE	0	-0.019	-0.004	72.161	0.001	0.001	0.000	0.000	0.000	0.000
154	A	203	SER	0	0.014	-0.038	70.445	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	204	ILE	0	0.031	0.015	73.061	0.000	0.000	0.000	0.000	0.000	0.000
156	A	205	ALA	0	-0.014	-0.012	73.198	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	206	PRO	0	-0.009	-0.005	72.354	0.000	0.000	0.000	0.000	0.000	0.000
158	A	207	GLU	-1	-0.950	-0.967	75.030	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	208	ASN	0	0.008	0.018	76.472	0.000	0.000	0.000	0.000	0.000	0.000
160	A	209	ASP	-1	-0.926	-0.968	72.030	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	210	SER	0	-0.027	-0.013	73.105	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	211	ILE	0	0.129	0.043	72.565	0.000	0.000	0.000	0.000	0.000	0.000
163	A	212	GLN	0	0.016	0.006	74.869	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	213	GLU	-1	-0.770	-0.865	76.577	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	214	GLU	-1	-0.934	-0.970	70.823	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	215	ASN	0	-0.061	-0.045	74.803	0.000	0.000	0.000	0.000	0.000	0.000
167	A	216	ARG	1	0.884	0.950	76.911	0.011	0.011	0.000	0.000	0.000	0.000
168	A	217	LEU	0	0.045	0.013	75.090	0.000	0.000	0.000	0.000	0.000	0.000
169	A	218	TYR	0	0.000	0.016	71.938	0.000	0.000	0.000	0.000	0.000	0.000
170	A	219	LYS	1	0.888	0.973	75.508	0.013	0.013	0.000	0.000	0.000	0.000
171	A	220	GLU	-1	-0.895	-0.972	79.032	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	221	VAL	0	0.013	-0.005	74.211	0.000	0.000	0.000	0.000	0.000	0.000
173	A	222	SER	0	-0.045	-0.059	76.164	0.000	0.000	0.000	0.000	0.000	0.000
174	A	223	GLU	-1	-0.822	-0.878	77.461	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	224	ILE	0	0.004	0.030	78.325	0.000	0.000	0.000	0.000	0.000	0.000
176	A	225	ARG	1	0.922	0.969	71.502	0.016	0.016	0.000	0.000	0.000	0.000
177	A	226	LYS	1	0.856	0.914	77.792	0.012	0.012	0.000	0.000	0.000	0.000
178	A	227	SER	0	-0.030	-0.055	80.523	0.000	0.000	0.000	0.000	0.000	0.000
179	A	228	ILE	0	-0.049	-0.009	76.981	0.000	0.000	0.000	0.000	0.000	0.000
180	A	229	LEU	0	-0.053	-0.029	75.908	0.000	0.000	0.000	0.000	0.000	0.000
181	A	230	ALA	0	-0.046	-0.004	79.837	0.000	0.000	0.000	0.000	0.000	0.000
182	A	231	ASP	-1	-0.813	-0.896	83.455	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	232	PRO	0	0.014	0.030	79.828	0.000	0.000	0.000	0.000	0.000	0.000
184	A	233	SER	0	-0.052	-0.049	80.864	0.000	0.000	0.000	0.000	0.000	0.000
185	A	234	SER	0	0.005	-0.024	82.714	0.000	0.000	0.000	0.000	0.000	0.000
186	A	235	PHE	0	-0.007	-0.014	74.092	0.000	0.000	0.000	0.000	0.000	0.000
187	A	236	ALA	0	-0.021	-0.010	79.599	0.000	0.000	0.000	0.000	0.000	0.000
188	A	237	LEU	0	0.037	0.018	80.757	0.000	0.000	0.000	0.000	0.000	0.000
189	A	238	ILE	0	-0.023	-0.031	80.341	0.000	0.000	0.000	0.000	0.000	0.000
190	A	239	ALA	0	-0.001	0.016	77.636	0.000	0.000	0.000	0.000	0.000	0.000
191	A	240	GLY	0	0.033	0.029	79.050	0.000	0.000	0.000	0.000	0.000	0.000
192	A	241	SER	0	-0.015	-0.004	81.646	0.000	0.000	0.000	0.000	0.000	0.000
193	A	242	PRO	0	-0.001	-0.033	81.612	0.000	0.000	0.000	0.000	0.000	0.000
194	A	243	ARG	1	0.921	0.981	80.273	0.010	0.010	0.000	0.000	0.000	0.000
195	A	244	ASN	0	0.006	0.004	75.573	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	245	ASP	-1	-0.835	-0.932	73.104	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	246	PRO	0	0.001	-0.017	75.766	0.000	0.000	0.000	0.000	0.000	0.000
198	A	247	ALA	0	-0.001	0.006	72.682	0.000	0.000	0.000	0.000	0.000	0.000
199	A	248	LEU	0	-0.072	-0.033	71.101	0.000	0.000	0.000	0.000	0.000	0.000
200	A	249	ARG	1	0.928	1.004	75.090	0.008	0.008	0.000	0.000	0.000	0.000
201	A	250	ALA	0	0.018	0.022	77.406	0.000	0.000	0.000	0.000	0.000	0.000
202	A	251	ARG	1	0.947	0.975	71.008	0.010	0.010	0.000	0.000	0.000	0.000
203	A	252	ARG	1	0.994	0.996	76.043	0.009	0.009	0.000	0.000	0.000	0.000
204	A	253	GLY	0	0.051	0.012	75.158	0.000	0.000	0.000	0.000	0.000	0.000
205	A	254	MET	0	-0.125	-0.057	73.185	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	255	VAL	0	-0.036	-0.015	66.766	0.001	0.001	0.000	0.000	0.000	0.000
207	A	256	GLU	-1	-0.820	-0.919	69.274	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	257	TRP	0	-0.058	-0.033	65.450	0.000	0.000	0.000	0.000	0.000	0.000
209	A	258	ILE	0	0.049	0.049	61.452	0.000	0.000	0.000	0.000	0.000	0.000
210	A	259	SER	0	0.056	0.046	56.682	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	260	SER	0	0.031	0.000	57.773	0.001	0.001	0.000	0.000	0.000	0.000
212	A	261	PHE	0	0.069	0.036	49.988	0.000	0.000	0.000	0.000	0.000	0.000
213	A	262	ASP	-1	-0.831	-0.933	55.666	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	263	LEU	0	-0.026	-0.012	57.548	0.001	0.001	0.000	0.000	0.000	0.000
215	A	264	TYR	0	-0.023	-0.020	51.970	0.000	0.000	0.000	0.000	0.000	0.000
216	A	265	LYS	1	0.817	0.927	52.171	0.020	0.020	0.000	0.000	0.000	0.000
217	A	266	TYR	0	-0.011	0.002	56.404	0.001	0.001	0.000	0.000	0.000	0.000
218	A	267	SER	0	-0.020	-0.004	59.928	0.000	0.000	0.000	0.000	0.000	0.000
219	A	268	LYS	1	1.019	1.010	52.575	0.022	0.022	0.000	0.000	0.000	0.000
220	A	269	ILE	0	-0.020	0.007	57.827	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	270	THR	0	0.020	-0.016	60.788	0.000	0.000	0.000	0.000	0.000	0.000
222	A	271	ALA	0	0.014	0.015	58.655	0.000	0.000	0.000	0.000	0.000	0.000
223	A	272	THR	0	-0.060	-0.049	56.514	0.000	0.000	0.000	0.000	0.000	0.000
224	A	273	ILE	0	-0.011	0.015	59.227	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	274	ALA	0	0.019	-0.004	62.900	0.000	0.000	0.000	0.000	0.000	0.000
226	A	275	ALA	0	-0.019	-0.015	58.839	0.000	0.000	0.000	0.000	0.000	0.000
227	A	276	PRO	0	-0.049	-0.019	59.841	0.000	0.000	0.000	0.000	0.000	0.000
228	A	277	LEU	0	-0.020	-0.005	61.966	0.000	0.000	0.000	0.000	0.000	0.000
229	A	278	PRO	0	-0.020	-0.009	65.595	0.000	0.000	0.000	0.000	0.000	0.000
230	A	279	ASN	0	0.027	-0.011	67.432	0.001	0.001	0.000	0.000	0.000	0.000
231	A	280	GLY	0	0.011	0.002	70.134	0.000	0.000	0.000	0.000	0.000	0.000
232	A	281	GLY	0	-0.009	0.009	69.813	0.000	0.000	0.000	0.000	0.000	0.000
233	A	282	VAL	0	0.000	-0.009	70.840	0.000	0.000	0.000	0.000	0.000	0.000
234	A	283	SER	0	0.000	-0.012	67.778	0.000	0.000	0.000	0.000	0.000	0.000
235	A	284	GLU	-1	-0.927	-0.978	68.506	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	285	VAL	0	0.030	0.008	69.796	0.000	0.000	0.000	0.000	0.000	0.000
237	A	286	PHE	0	0.000	0.008	65.799	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	287	ARG	1	0.832	0.932	66.574	0.016	0.016	0.000	0.000	0.000	0.000
239	A	288	ASP	-1	-0.781	-0.889	65.187	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	289	GLU	-1	-0.798	-0.906	59.608	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	290	ARG	1	0.880	0.946	63.101	0.012	0.012	0.000	0.000	0.000	0.000
242	A	291	LYS	1	0.958	0.970	65.395	0.016	0.016	0.000	0.000	0.000	0.000
243	A	292	ARG	1	0.862	0.933	67.827	0.013	0.013	0.000	0.000	0.000	0.000
244	A	293	TYR	0	0.043	0.011	69.569	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	294	CYS	0	-0.062	-0.011	69.287	0.001	0.001	0.000	0.000	0.000	0.000
246	A	295	ILE	0	0.028	0.026	71.204	0.000	0.000	0.000	0.000	0.000	0.000
247	A	296	LEU	0	-0.012	0.005	66.106	0.001	0.001	0.000	0.000	0.000	0.000
248	A	297	LYS	1	0.927	0.984	70.824	0.013	0.013	0.000	0.000	0.000	0.000
249	A	298	ILE	0	-0.028	0.009	66.188	0.001	0.001	0.000	0.000	0.000	0.000
250	A	299	GLU	-1	-0.916	-0.990	69.865	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	300	GLY	0	-0.031	-0.019	69.963	0.000	0.000	0.000	0.000	0.000	0.000
252	A	301	LYS	1	0.946	0.972	63.268	0.019	0.019	0.000	0.000	0.000	0.000
253	A	302	ARG	1	0.847	0.911	64.432	0.014	0.014	0.000	0.000	0.000	0.000
254	A	303	PRO	0	0.021	0.017	60.676	0.000	0.000	0.000	0.000	0.000	0.000
255	A	304	THR	0	-0.015	0.008	57.285	0.001	0.001	0.000	0.000	0.000	0.000
256	A	305	PRO	0	0.080	0.065	59.705	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	306	MET	0	0.014	0.018	57.240	0.000	0.000	0.000	0.000	0.000	0.000
258	A	307	GLU	-1	-0.902	-0.976	58.121	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	308	ASN	0	-0.046	-0.025	59.204	0.000	0.000	0.000	0.000	0.000	0.000
260	A	309	LEU	0	0.032	0.024	53.845	0.000	0.000	0.000	0.000	0.000	0.000
261	A	310	ARG	1	0.850	0.934	54.006	0.011	0.011	0.000	0.000	0.000	0.000
262	A	311	GLY	0	0.084	0.041	53.048	0.000	0.000	0.000	0.000	0.000	0.000
263	A	312	GLY	0	0.007	0.018	50.204	0.000	0.000	0.000	0.000	0.000	0.000
264	A	313	ILE	0	0.014	0.003	49.165	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	314	GLN	0	0.016	0.004	49.069	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	315	ASN	0	-0.049	-0.049	46.448	0.000	0.000	0.000	0.000	0.000	0.000
267	A	316	ILE	0	-0.057	-0.024	44.629	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	317	LEU	0	0.013	-0.005	44.188	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	318	TYR	0	-0.011	-0.005	43.250	0.000	0.000	0.000	0.000	0.000	0.000
270	A	319	ARG	1	0.980	0.995	40.660	0.024	0.024	0.000	0.000	0.000	0.000
271	A	320	ASP	-1	-0.897	-0.944	39.651	-0.033	-0.033	0.000	0.000	0.000	0.000
272	A	321	LYS	1	0.825	0.928	40.037	0.014	0.014	0.000	0.000	0.000	0.000
273	A	322	GLU	-1	-0.901	-0.962	38.195	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	323	GLU	-1	-0.921	-0.955	33.957	-0.037	-0.037	0.000	0.000	0.000	0.000
275	A	324	ASP	-1	-0.927	-0.956	34.948	-0.040	-0.040	0.000	0.000	0.000	0.000
276	A	325	THR	0	-0.083	-0.069	35.904	0.000	0.000	0.000	0.000	0.000	0.000
277	A	326	PHE	0	0.083	0.039	30.023	0.000	0.000	0.000	0.000	0.000	0.000
278	A	327	HIS	0	0.047	0.025	29.440	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	328	ARG	1	0.911	0.954	31.465	0.017	0.017	0.000	0.000	0.000	0.000
280	A	329	TRP	0	0.093	0.038	30.220	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	330	LEU	0	0.035	0.030	27.077	0.003	0.003	0.000	0.000	0.000	0.000
282	A	331	LYS	1	0.852	0.926	28.500	0.056	0.056	0.000	0.000	0.000	0.000
283	A	332	GLU	-1	-0.965	-0.992	29.504	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	333	SER	0	0.066	0.026	28.965	0.005	0.005	0.000	0.000	0.000	0.000
285	A	334	ARG	1	0.723	0.887	21.574	0.077	0.077	0.000	0.000	0.000	0.000
286	A	335	ALA	0	-0.051	-0.019	26.246	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	336	GLU	-1	-0.962	-0.969	29.006	0.013	0.013	0.000	0.000	0.000	0.000
288	A	337	ILE	0	-0.013	-0.011	24.031	0.008	0.008	0.000	0.000	0.000	0.000
289	A	338	PRO	0	0.004	0.000	23.384	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	339	ILE	0	0.018	0.014	19.752	0.006	0.006	0.000	0.000	0.000	0.000
291	A	340	GLN	0	-0.052	-0.011	16.790	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	341	ILE	0	-0.007	0.000	14.950	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	342	PHE	0	0.018	-0.008	11.601	0.033	0.033	0.000	0.000	0.000	0.000
294	A	343	ASP	-1	-0.795	-0.895	9.926	-0.620	-0.620	0.000	0.000	0.000	0.000
295	A	344	GLU	-1	-0.818	-0.938	11.290	-0.112	-0.112	0.000	0.000	0.000	0.000
296	A	345	ALA	0	-0.031	0.001	12.033	0.039	0.039	0.000	0.000	0.000	0.000
297	A	346	TYR	0	-0.022	-0.062	13.667	0.048	0.048	0.000	0.000	0.000	0.000
298	A	347	ARG	1	0.894	0.958	15.105	0.087	0.087	0.000	0.000	0.000	0.000
299	A	348	LYS	1	0.869	0.938	15.822	0.174	0.174	0.000	0.000	0.000	0.000
300	A	349	GLU	-1	-0.801	-0.862	17.925	-0.212	-0.212	0.000	0.000	0.000	0.000
301	A	350	ASN	0	-0.089	-0.063	18.723	0.031	0.031	0.000	0.000	0.000	0.000
302	A	351	LYS	1	0.897	0.960	21.468	0.107	0.107	0.000	0.000	0.000	0.000
303	A	352	ILE	0	0.018	0.015	19.252	0.012	0.012	0.000	0.000	0.000	0.000
304	A	353	PRO	0	-0.002	0.007	21.355	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	354	LEU	0	0.002	0.008	18.549	0.007	0.007	0.000	0.000	0.000	0.000
306	A	355	LYS	1	0.847	0.910	22.553	-0.018	-0.018	0.000	0.000	0.000	0.000
307	A	356	GLU	-1	-0.884	-0.956	24.403	0.013	0.013	0.000	0.000	0.000	0.000
308	A	357	GLU	-1	-0.900	-0.927	22.375	-0.056	-0.056	0.000	0.000	0.000	0.000
309	A	358	THR	0	-0.055	-0.049	25.838	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	359	PHE	0	0.009	0.010	28.803	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	360	HIS	0	0.011	-0.006	26.921	0.007	0.007	0.000	0.000	0.000	0.000
312	A	361	LEU	0	-0.022	0.015	31.868	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:LEU)