FMO DATABASE

FMODB ID: MNG3Z

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	OptHSide
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	-4183224.642802
FMO2-HF: Nuclear repulsion	4056079.918742
FMO2-HF: Total energy	-127144.724059
FMO2-MP2: Total energy	-127519.963181

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.
-0.031	1.59	-0.003	-0.539	-1.079	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 : 0.009 / q_NPA : -0.012

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	0.776	0.874	3.875	1.956	3.512	-0.002	-0.532	-1.022	0.002
4	A	53	VAL	0	0.040	0.014	5.203	-0.283	-0.218	-0.001	-0.007	-0.057	0.000
5	A	54	ILE	0	-0.029	-0.002	9.024	-0.076	-0.076	0.000	0.000	0.000	0.000
6	A	55	ALA	0	0.017	-0.011	10.989	0.021	0.021	0.000	0.000	0.000	0.000
7	A	56	THR	0	0.001	0.017	14.338	0.036	0.036	0.000	0.000	0.000	0.000
8	A	57	VAL	0	-0.015	-0.002	16.735	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	58	GLY	0	0.057	0.025	20.115	0.006	0.006	0.000	0.000	0.000	0.000
10	A	59	THR	0	-0.028	-0.016	20.570	0.013	0.013	0.000	0.000	0.000	0.000
11	A	60	VAL	0	0.020	0.023	17.524	0.034	0.034	0.000	0.000	0.000	0.000
12	A	61	SER	0	-0.029	-0.026	13.199	0.019	0.019	0.000	0.000	0.000	0.000
13	A	62	ILE	0	-0.016	0.001	12.556	0.003	0.003	0.000	0.000	0.000	0.000
14	A	63	SER	0	-0.025	-0.063	8.256	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	64	GLU	-1	-0.723	-0.861	4.858	-1.622	-1.622	0.000	0.000	0.000	0.000
16	A	65	LEU	0	0.017	0.014	7.496	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	66	ASP	-1	-0.775	-0.854	8.761	0.058	0.058	0.000	0.000	0.000	0.000
18	A	67	LEU	0	-0.045	-0.018	10.257	0.052	0.052	0.000	0.000	0.000	0.000
19	A	68	ASP	-1	-0.918	-0.957	8.106	-1.163	-1.163	0.000	0.000	0.000	0.000
20	A	69	ASP	-1	-0.931	-0.963	11.697	-0.170	-0.170	0.000	0.000	0.000	0.000
21	A	70	ALA	0	-0.053	-0.028	14.146	0.043	0.043	0.000	0.000	0.000	0.000
22	A	71	THR	0	-0.052	-0.051	13.623	0.025	0.025	0.000	0.000	0.000	0.000
23	A	72	GLU	-1	-0.825	-0.873	16.136	-0.159	-0.159	0.000	0.000	0.000	0.000
24	A	73	LYS	1	0.892	0.924	18.970	0.109	0.109	0.000	0.000	0.000	0.000
25	A	74	TYR	0	-0.016	-0.038	19.106	0.015	0.015	0.000	0.000	0.000	0.000
26	A	75	ASN	0	0.013	0.006	18.604	0.022	0.022	0.000	0.000	0.000	0.000
27	A	76	ARG	1	0.741	0.839	22.246	0.165	0.165	0.000	0.000	0.000	0.000
28	A	77	LEU	0	-0.017	-0.014	23.644	0.016	0.016	0.000	0.000	0.000	0.000
29	A	78	GLN	0	0.050	0.038	22.064	0.013	0.013	0.000	0.000	0.000	0.000
30	A	79	LYS	1	0.814	0.921	25.834	0.107	0.107	0.000	0.000	0.000	0.000
31	A	80	HIS	0	-0.017	-0.011	28.991	0.008	0.008	0.000	0.000	0.000	0.000
32	A	81	LEU	0	-0.023	-0.003	24.340	0.008	0.008	0.000	0.000	0.000	0.000
33	A	82	LYS	1	0.849	0.946	28.587	0.047	0.047	0.000	0.000	0.000	0.000
34	A	83	HIS	0	-0.007	-0.028	28.996	0.009	0.009	0.000	0.000	0.000	0.000
35	A	84	GLU	-1	-0.754	-0.855	22.454	-0.154	-0.154	0.000	0.000	0.000	0.000
36	A	85	ASP	-1	-0.795	-0.887	26.211	-0.101	-0.101	0.000	0.000	0.000	0.000
37	A	86	TYR	0	-0.040	-0.054	24.921	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	87	ARG	1	0.817	0.905	24.873	0.093	0.093	0.000	0.000	0.000	0.000
39	A	88	LYS	1	0.823	0.941	21.407	0.131	0.131	0.000	0.000	0.000	0.000
40	A	89	SER	0	-0.035	-0.057	17.276	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	90	PHE	0	0.005	-0.002	14.883	0.014	0.014	0.000	0.000	0.000	0.000
42	A	91	ARG	1	0.804	0.871	8.508	0.831	0.831	0.000	0.000	0.000	0.000
43	A	92	THR	0	0.008	-0.012	14.813	0.002	0.002	0.000	0.000	0.000	0.000
44	A	93	ARG	1	0.831	0.904	17.436	0.209	0.209	0.000	0.000	0.000	0.000
45	A	94	ILE	0	0.004	0.023	14.508	0.024	0.024	0.000	0.000	0.000	0.000
46	A	95	ILE	0	0.026	0.020	12.372	0.023	0.023	0.000	0.000	0.000	0.000
47	A	96	ASP	-1	-0.808	-0.887	16.152	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	97	PHE	0	-0.029	-0.014	19.106	0.028	0.028	0.000	0.000	0.000	0.000
49	A	98	LEU	0	0.005	-0.010	14.647	0.023	0.023	0.000	0.000	0.000	0.000
50	A	99	ILE	0	0.013	0.003	17.875	0.032	0.032	0.000	0.000	0.000	0.000
51	A	100	ASP	-1	-0.837	-0.900	20.197	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	101	ARG	1	0.761	0.850	21.101	0.086	0.086	0.000	0.000	0.000	0.000
53	A	102	ALA	0	0.049	0.023	19.583	0.014	0.014	0.000	0.000	0.000	0.000
54	A	103	ILE	0	0.018	0.017	21.642	0.017	0.017	0.000	0.000	0.000	0.000
55	A	104	VAL	0	-0.053	-0.019	25.008	0.008	0.008	0.000	0.000	0.000	0.000
56	A	105	ASP	-1	-0.875	-0.926	22.463	0.017	0.017	0.000	0.000	0.000	0.000
57	A	106	VAL	0	0.016	-0.001	22.938	0.008	0.008	0.000	0.000	0.000	0.000
58	A	107	VAL	0	-0.002	-0.005	25.556	0.004	0.004	0.000	0.000	0.000	0.000
59	A	108	ALA	0	-0.040	-0.023	28.486	0.000	0.000	0.000	0.000	0.000	0.000
60	A	109	GLU	-1	-0.954	-0.975	25.155	0.100	0.100	0.000	0.000	0.000	0.000
61	A	110	GLU	-1	-0.926	-0.962	29.054	0.045	0.045	0.000	0.000	0.000	0.000
62	A	111	GLU	-1	-0.908	-0.952	31.416	0.027	0.027	0.000	0.000	0.000	0.000
63	A	112	SER	0	-0.045	-0.020	32.796	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	113	ILE	0	-0.063	-0.011	32.167	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	114	GLN	0	-0.029	-0.018	30.336	0.007	0.007	0.000	0.000	0.000	0.000
66	A	115	VAL	0	-0.035	-0.033	28.981	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	116	ASN	0	-0.006	-0.011	28.524	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	117	GLU	-1	-0.796	-0.902	28.600	0.032	0.032	0.000	0.000	0.000	0.000
69	A	118	GLN	0	0.002	0.004	30.109	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	119	ARG	1	0.889	0.931	32.869	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	120	VAL	0	-0.010	-0.003	28.966	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	121	ASP	-1	-0.795	-0.879	32.430	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	122	SER	0	-0.012	-0.021	34.942	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	123	GLU	-1	-0.787	-0.857	34.676	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	124	ILE	0	-0.033	-0.022	32.389	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	125	GLU	-1	-0.744	-0.860	36.731	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	126	LYS	1	0.826	0.913	38.960	0.011	0.011	0.000	0.000	0.000	0.000
78	A	127	ARG	1	0.775	0.866	34.122	0.026	0.026	0.000	0.000	0.000	0.000
79	A	128	MET	0	-0.043	-0.003	38.437	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	129	GLU	-1	-0.932	-0.954	42.352	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	130	VAL	0	-0.093	-0.045	43.603	0.001	0.001	0.000	0.000	0.000	0.000
82	A	131	MET	0	-0.072	-0.042	39.069	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	132	GLY	0	-0.025	0.003	44.617	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	133	ILE	0	-0.078	-0.051	41.202	0.001	0.001	0.000	0.000	0.000	0.000
85	A	134	THR	0	0.041	0.037	44.759	0.001	0.001	0.000	0.000	0.000	0.000
86	A	135	ASN	0	-0.013	-0.011	41.781	0.000	0.000	0.000	0.000	0.000	0.000
87	A	136	ARG	1	0.863	0.859	34.499	0.008	0.008	0.000	0.000	0.000	0.000
88	A	137	LYS	1	0.998	1.005	37.371	0.029	0.029	0.000	0.000	0.000	0.000
89	A	138	GLN	0	-0.004	-0.011	38.030	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	139	PHE	0	0.048	0.026	35.520	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	140	GLU	-1	-0.893	-0.949	33.589	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	141	LYS	1	0.776	0.870	32.789	0.051	0.051	0.000	0.000	0.000	0.000
93	A	142	THR	0	-0.011	-0.009	36.492	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	143	MET	0	0.027	0.019	33.294	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	144	GLU	-1	-0.772	-0.842	30.935	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	145	THR	0	-0.085	-0.032	32.846	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	146	SER	0	-0.037	-0.022	34.780	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	147	SER	0	-0.049	-0.034	29.992	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	148	GLY	0	0.027	0.026	30.213	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	149	MET	0	-0.055	-0.018	24.815	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	150	PRO	0	0.036	0.037	24.729	0.009	0.009	0.000	0.000	0.000	0.000
102	A	151	PHE	0	0.095	0.036	27.125	0.000	0.000	0.000	0.000	0.000	0.000
103	A	152	GLU	-1	-0.873	-0.946	24.964	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	153	LEU	0	-0.010	-0.003	20.977	0.003	0.003	0.000	0.000	0.000	0.000
105	A	154	TRP	0	0.027	-0.001	24.499	0.005	0.005	0.000	0.000	0.000	0.000
106	A	155	VAL	0	0.026	0.014	26.836	0.005	0.005	0.000	0.000	0.000	0.000
107	A	156	THR	0	-0.035	-0.028	22.491	0.004	0.004	0.000	0.000	0.000	0.000
108	A	157	GLU	-1	-0.798	-0.855	24.934	-0.077	-0.077	0.000	0.000	0.000	0.000
109	A	158	LEU	0	-0.010	0.000	27.050	0.005	0.005	0.000	0.000	0.000	0.000
110	A	159	PRO	0	0.045	0.027	25.935	0.003	0.003	0.000	0.000	0.000	0.000
111	A	160	TYR	0	0.067	0.039	26.031	0.002	0.002	0.000	0.000	0.000	0.000
112	A	161	GLN	0	0.037	0.012	27.978	0.006	0.006	0.000	0.000	0.000	0.000
113	A	162	ILE	0	-0.037	-0.019	31.478	0.002	0.002	0.000	0.000	0.000	0.000
114	A	163	LYS	1	0.890	0.922	25.579	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	164	LYS	1	0.851	0.927	30.956	0.042	0.042	0.000	0.000	0.000	0.000
116	A	165	GLY	0	0.000	-0.006	32.463	0.001	0.001	0.000	0.000	0.000	0.000
117	A	166	GLN	0	-0.003	-0.001	34.677	0.004	0.004	0.000	0.000	0.000	0.000
118	A	167	LEU	0	0.025	0.018	30.572	0.002	0.002	0.000	0.000	0.000	0.000
119	A	168	LEU	0	-0.044	-0.033	35.191	0.000	0.000	0.000	0.000	0.000	0.000
120	A	169	GLN	0	-0.063	-0.017	37.702	0.001	0.001	0.000	0.000	0.000	0.000
121	A	170	LEU	0	-0.033	-0.005	36.751	0.001	0.001	0.000	0.000	0.000	0.000
122	A	171	LYS	1	0.887	0.951	33.329	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	172	ILE	0	-0.043	-0.009	34.793	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	173	ALA	0	0.034	0.029	39.142	0.001	0.001	0.000	0.000	0.000	0.000
125	A	174	VAL	0	-0.012	-0.011	41.599	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	175	PRO	0	-0.031	-0.008	43.488	0.001	0.001	0.000	0.000	0.000	0.000
127	A	176	PRO	0	0.034	-0.003	47.244	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	177	PRO	0	-0.033	-0.008	47.692	0.000	0.000	0.000	0.000	0.000	0.000
129	A	178	ASN	0	0.015	0.009	49.954	0.001	0.001	0.000	0.000	0.000	0.000
130	A	179	GLU	-1	-0.724	-0.861	53.403	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	180	GLN	0	0.017	-0.002	55.049	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	181	GLU	-1	-0.784	-0.868	48.665	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	182	ILE	0	-0.011	-0.003	51.874	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	183	ARG	1	0.864	0.892	53.480	0.013	0.013	0.000	0.000	0.000	0.000
135	A	184	SER	0	-0.013	-0.009	52.567	0.000	0.000	0.000	0.000	0.000	0.000
136	A	185	TRP	0	0.085	0.054	46.990	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	186	TYR	0	-0.007	-0.032	51.676	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	187	ASN	0	-0.071	-0.050	54.843	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	188	GLN	0	-0.010	-0.001	50.598	0.001	0.001	0.000	0.000	0.000	0.000
140	A	189	ASN	0	-0.037	-0.011	48.995	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	190	LYS	1	0.907	0.942	52.145	0.023	0.023	0.000	0.000	0.000	0.000
142	A	191	ASP	-1	-0.832	-0.900	50.334	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	192	LYS	1	0.812	0.893	47.252	0.035	0.035	0.000	0.000	0.000	0.000
144	A	193	VAL	0	-0.056	0.003	51.602	0.001	0.001	0.000	0.000	0.000	0.000
145	A	194	GLY	0	0.058	0.038	54.728	0.000	0.000	0.000	0.000	0.000	0.000
146	A	195	PHE	0	-0.057	-0.047	56.496	0.001	0.001	0.000	0.000	0.000	0.000
147	A	196	GLU	-1	-0.759	-0.854	59.954	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	197	ILE	0	-0.044	-0.047	62.495	0.000	0.000	0.000	0.000	0.000	0.000
149	A	198	ARG	1	0.859	0.943	65.357	0.015	0.015	0.000	0.000	0.000	0.000
150	A	199	TYR	0	0.033	0.010	65.727	0.000	0.000	0.000	0.000	0.000	0.000
151	A	200	ARG	1	0.828	0.912	70.385	0.014	0.014	0.000	0.000	0.000	0.000
152	A	201	ILE	0	-0.014	-0.015	68.593	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	202	ILE	0	-0.020	0.000	72.494	0.001	0.001	0.000	0.000	0.000	0.000
154	A	203	SER	0	-0.021	-0.068	70.989	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	204	ILE	0	0.027	0.017	73.334	0.000	0.000	0.000	0.000	0.000	0.000
156	A	205	ALA	0	-0.006	-0.008	73.414	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	206	PRO	0	-0.008	-0.002	72.515	0.000	0.000	0.000	0.000	0.000	0.000
158	A	207	GLU	-1	-0.906	-0.944	75.196	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	208	ASN	0	0.017	0.022	76.611	0.000	0.000	0.000	0.000	0.000	0.000
160	A	209	ASP	-1	-0.897	-0.955	72.155	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	210	SER	0	-0.025	-0.013	73.205	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	211	ILE	0	0.095	0.026	72.087	0.000	0.000	0.000	0.000	0.000	0.000
163	A	212	GLN	0	0.036	0.015	74.978	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	213	GLU	-1	-0.759	-0.836	76.797	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	214	GLU	-1	-0.796	-0.875	70.834	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	215	ASN	0	-0.066	-0.047	74.960	0.000	0.000	0.000	0.000	0.000	0.000
167	A	216	ARG	1	0.820	0.894	77.071	0.013	0.013	0.000	0.000	0.000	0.000
168	A	217	LEU	0	0.039	0.015	75.523	0.000	0.000	0.000	0.000	0.000	0.000
169	A	218	TYR	0	-0.013	0.008	72.469	0.000	0.000	0.000	0.000	0.000	0.000
170	A	219	LYS	1	0.887	0.952	75.717	0.015	0.015	0.000	0.000	0.000	0.000
171	A	220	GLU	-1	-0.832	-0.925	79.247	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	221	VAL	0	0.017	-0.003	74.407	0.000	0.000	0.000	0.000	0.000	0.000
173	A	222	SER	0	-0.026	-0.040	76.415	0.000	0.000	0.000	0.000	0.000	0.000
174	A	223	GLU	-1	-0.816	-0.876	77.719	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	224	ILE	0	-0.008	0.008	78.929	0.000	0.000	0.000	0.000	0.000	0.000
176	A	225	ARG	1	0.790	0.878	72.134	0.019	0.019	0.000	0.000	0.000	0.000
177	A	226	LYS	1	0.842	0.904	78.095	0.014	0.014	0.000	0.000	0.000	0.000
178	A	227	SER	0	-0.029	-0.029	80.826	0.000	0.000	0.000	0.000	0.000	0.000
179	A	228	ILE	0	-0.053	-0.013	77.303	0.000	0.000	0.000	0.000	0.000	0.000
180	A	229	LEU	0	-0.037	-0.019	76.151	0.000	0.000	0.000	0.000	0.000	0.000
181	A	230	ALA	0	-0.042	-0.006	80.187	0.000	0.000	0.000	0.000	0.000	0.000
182	A	231	ASP	-1	-0.740	-0.837	83.799	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	232	PRO	0	0.003	0.004	80.117	0.000	0.000	0.000	0.000	0.000	0.000
184	A	233	SER	0	-0.070	-0.067	81.241	0.000	0.000	0.000	0.000	0.000	0.000
185	A	234	SER	0	-0.024	-0.030	83.432	0.000	0.000	0.000	0.000	0.000	0.000
186	A	235	PHE	0	-0.028	-0.022	74.185	0.000	0.000	0.000	0.000	0.000	0.000
187	A	236	ALA	0	-0.023	-0.012	79.947	0.000	0.000	0.000	0.000	0.000	0.000
188	A	237	LEU	0	0.047	0.021	81.125	0.000	0.000	0.000	0.000	0.000	0.000
189	A	238	ILE	0	-0.013	-0.019	80.459	0.000	0.000	0.000	0.000	0.000	0.000
190	A	239	ALA	0	-0.013	0.005	77.985	0.000	0.000	0.000	0.000	0.000	0.000
191	A	240	GLY	0	0.033	0.020	79.373	0.000	0.000	0.000	0.000	0.000	0.000
192	A	241	SER	0	-0.030	-0.009	81.978	0.000	0.000	0.000	0.000	0.000	0.000
193	A	242	PRO	0	0.001	-0.037	81.907	0.000	0.000	0.000	0.000	0.000	0.000
194	A	243	ARG	1	0.893	0.951	80.538	0.012	0.012	0.000	0.000	0.000	0.000
195	A	244	ASN	0	0.017	0.022	75.879	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	245	ASP	-1	-0.784	-0.891	72.931	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	246	PRO	0	0.019	-0.010	75.992	0.000	0.000	0.000	0.000	0.000	0.000
198	A	247	ALA	0	0.006	0.008	72.854	0.000	0.000	0.000	0.000	0.000	0.000
199	A	248	LEU	0	-0.093	-0.042	71.638	0.000	0.000	0.000	0.000	0.000	0.000
200	A	249	ARG	1	0.907	0.983	75.412	0.011	0.011	0.000	0.000	0.000	0.000
201	A	250	ALA	0	0.021	0.023	77.641	0.000	0.000	0.000	0.000	0.000	0.000
202	A	251	ARG	1	0.936	0.971	71.700	0.013	0.013	0.000	0.000	0.000	0.000
203	A	252	ARG	1	0.992	0.984	76.302	0.011	0.011	0.000	0.000	0.000	0.000
204	A	253	GLY	0	0.047	0.018	75.481	0.000	0.000	0.000	0.000	0.000	0.000
205	A	254	MET	0	-0.127	-0.045	72.610	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	255	VAL	0	-0.034	-0.013	67.033	0.000	0.000	0.000	0.000	0.000	0.000
207	A	256	GLU	-1	-0.811	-0.924	69.446	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	257	TRP	0	-0.057	-0.032	65.626	0.000	0.000	0.000	0.000	0.000	0.000
209	A	258	ILE	0	0.051	0.046	61.636	0.000	0.000	0.000	0.000	0.000	0.000
210	A	259	SER	0	0.070	0.050	56.822	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	260	SER	0	0.036	0.003	58.162	0.001	0.001	0.000	0.000	0.000	0.000
212	A	261	PHE	0	0.067	0.032	50.406	0.000	0.000	0.000	0.000	0.000	0.000
213	A	262	ASP	-1	-0.830	-0.927	55.986	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	263	LEU	0	-0.026	-0.008	57.798	0.000	0.000	0.000	0.000	0.000	0.000
215	A	264	TYR	0	-0.014	-0.020	52.427	0.000	0.000	0.000	0.000	0.000	0.000
216	A	265	LYS	1	0.821	0.922	52.557	0.025	0.025	0.000	0.000	0.000	0.000
217	A	266	TYR	0	-0.008	0.008	56.726	0.001	0.001	0.000	0.000	0.000	0.000
218	A	267	SER	0	-0.081	-0.063	60.262	0.000	0.000	0.000	0.000	0.000	0.000
219	A	268	LYS	1	0.970	0.978	53.974	0.025	0.025	0.000	0.000	0.000	0.000
220	A	269	ILE	0	-0.020	0.003	58.116	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	270	THR	0	0.006	-0.019	61.066	0.000	0.000	0.000	0.000	0.000	0.000
222	A	271	ALA	0	0.019	0.018	59.000	0.000	0.000	0.000	0.000	0.000	0.000
223	A	272	THR	0	-0.054	-0.044	56.813	0.000	0.000	0.000	0.000	0.000	0.000
224	A	273	ILE	0	-0.019	0.011	59.552	0.000	0.000	0.000	0.000	0.000	0.000
225	A	274	ALA	0	0.017	-0.002	63.233	0.000	0.000	0.000	0.000	0.000	0.000
226	A	275	ALA	0	-0.009	-0.007	59.143	0.000	0.000	0.000	0.000	0.000	0.000
227	A	276	PRO	0	-0.023	-0.016	60.217	0.000	0.000	0.000	0.000	0.000	0.000
228	A	277	LEU	0	-0.015	0.004	62.347	0.000	0.000	0.000	0.000	0.000	0.000
229	A	278	PRO	0	0.041	0.032	65.983	0.000	0.000	0.000	0.000	0.000	0.000
230	A	279	ASN	0	0.030	-0.012	67.852	0.001	0.001	0.000	0.000	0.000	0.000
231	A	280	GLY	0	-0.003	-0.002	70.486	0.000	0.000	0.000	0.000	0.000	0.000
232	A	281	GLY	0	-0.014	0.011	70.201	0.000	0.000	0.000	0.000	0.000	0.000
233	A	282	VAL	0	0.012	-0.005	71.215	0.000	0.000	0.000	0.000	0.000	0.000
234	A	283	SER	0	0.027	0.011	68.189	0.000	0.000	0.000	0.000	0.000	0.000
235	A	284	GLU	-1	-0.814	-0.901	68.713	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	285	VAL	0	0.007	-0.005	70.086	0.000	0.000	0.000	0.000	0.000	0.000
237	A	286	PHE	0	-0.015	-0.003	65.860	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	287	ARG	1	0.801	0.887	66.713	0.019	0.019	0.000	0.000	0.000	0.000
239	A	288	ASP	-1	-0.773	-0.873	65.425	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	289	GLU	-1	-0.727	-0.835	59.171	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	290	ARG	1	0.839	0.927	63.321	0.015	0.015	0.000	0.000	0.000	0.000
242	A	291	LYS	1	0.886	0.930	65.990	0.019	0.019	0.000	0.000	0.000	0.000
243	A	292	ARG	1	0.816	0.896	68.018	0.016	0.016	0.000	0.000	0.000	0.000
244	A	293	TYR	0	0.040	0.012	69.799	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	294	CYS	0	-0.042	0.007	68.800	0.001	0.001	0.000	0.000	0.000	0.000
246	A	295	ILE	0	0.041	0.029	71.479	0.000	0.000	0.000	0.000	0.000	0.000
247	A	296	LEU	0	-0.023	-0.005	66.414	0.001	0.001	0.000	0.000	0.000	0.000
248	A	297	LYS	1	0.914	0.958	71.160	0.015	0.015	0.000	0.000	0.000	0.000
249	A	298	ILE	0	-0.038	0.003	66.861	0.001	0.001	0.000	0.000	0.000	0.000
250	A	299	GLU	-1	-0.804	-0.895	70.248	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	300	GLY	0	-0.013	-0.010	70.215	0.001	0.001	0.000	0.000	0.000	0.000
252	A	301	LYS	1	0.847	0.914	63.183	0.022	0.022	0.000	0.000	0.000	0.000
253	A	302	ARG	1	0.860	0.928	64.495	0.017	0.017	0.000	0.000	0.000	0.000
254	A	303	PRO	0	0.030	0.017	60.634	0.000	0.000	0.000	0.000	0.000	0.000
255	A	304	THR	0	-0.049	-0.030	57.203	0.001	0.001	0.000	0.000	0.000	0.000
256	A	305	PRO	0	0.061	0.040	59.662	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	306	MET	0	0.011	0.015	56.992	0.000	0.000	0.000	0.000	0.000	0.000
258	A	307	GLU	-1	-0.888	-0.958	57.925	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	308	ASN	0	-0.038	-0.007	59.078	0.001	0.001	0.000	0.000	0.000	0.000
260	A	309	LEU	0	0.018	0.013	54.033	0.000	0.000	0.000	0.000	0.000	0.000
261	A	310	ARG	1	0.830	0.928	53.818	0.013	0.013	0.000	0.000	0.000	0.000
262	A	311	GLY	0	0.084	0.039	52.792	0.000	0.000	0.000	0.000	0.000	0.000
263	A	312	GLY	0	0.009	0.006	50.041	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	313	ILE	0	0.015	0.008	48.973	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	314	GLN	0	0.001	-0.005	48.823	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	315	ASN	0	-0.021	-0.020	46.401	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	316	ILE	0	-0.038	-0.012	44.504	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	317	LEU	0	0.021	-0.003	43.945	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	318	TYR	0	-0.062	-0.045	42.389	0.000	0.000	0.000	0.000	0.000	0.000
270	A	319	ARG	1	0.955	0.976	40.400	0.029	0.029	0.000	0.000	0.000	0.000
271	A	320	ASP	-1	-0.906	-0.944	39.433	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	321	LYS	1	0.811	0.918	39.851	0.018	0.018	0.000	0.000	0.000	0.000
273	A	322	GLU	-1	-0.841	-0.915	37.978	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	323	GLU	-1	-0.911	-0.944	33.336	-0.046	-0.046	0.000	0.000	0.000	0.000
275	A	324	ASP	-1	-0.863	-0.927	34.770	-0.048	-0.048	0.000	0.000	0.000	0.000
276	A	325	THR	0	-0.061	-0.043	35.790	0.000	0.000	0.000	0.000	0.000	0.000
277	A	326	PHE	0	0.072	0.029	29.949	0.000	0.000	0.000	0.000	0.000	0.000
278	A	327	HIS	0	0.052	0.034	28.901	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	328	ARG	1	0.839	0.907	31.379	0.019	0.019	0.000	0.000	0.000	0.000
280	A	329	TRP	0	0.088	0.043	30.347	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	330	LEU	0	0.012	0.031	27.182	0.003	0.003	0.000	0.000	0.000	0.000
282	A	331	LYS	1	0.863	0.920	28.216	0.064	0.064	0.000	0.000	0.000	0.000
283	A	332	GLU	-1	-0.871	-0.943	29.537	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	333	SER	0	0.045	0.010	28.936	0.005	0.005	0.000	0.000	0.000	0.000
285	A	334	ARG	1	0.710	0.826	21.920	0.085	0.085	0.000	0.000	0.000	0.000
286	A	335	ALA	0	-0.058	-0.023	26.355	0.000	0.000	0.000	0.000	0.000	0.000
287	A	336	GLU	-1	-0.973	-0.967	29.127	0.014	0.014	0.000	0.000	0.000	0.000
288	A	337	ILE	0	-0.010	-0.015	24.102	0.009	0.009	0.000	0.000	0.000	0.000
289	A	338	PRO	0	0.000	-0.003	23.383	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	339	ILE	0	0.023	0.017	19.767	0.005	0.005	0.000	0.000	0.000	0.000
291	A	340	GLN	0	-0.036	-0.004	16.768	-0.021	-0.021	0.000	0.000	0.000	0.000
292	A	341	ILE	0	0.012	0.010	15.003	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	342	PHE	0	-0.004	-0.009	11.421	0.040	0.040	0.000	0.000	0.000	0.000
294	A	343	ASP	-1	-0.778	-0.885	9.835	-0.634	-0.634	0.000	0.000	0.000	0.000
295	A	344	GLU	-1	-0.753	-0.881	11.222	-0.100	-0.100	0.000	0.000	0.000	0.000
296	A	345	ALA	0	-0.033	0.002	12.054	0.035	0.035	0.000	0.000	0.000	0.000
297	A	346	TYR	0	0.019	0.001	13.737	0.049	0.049	0.000	0.000	0.000	0.000
298	A	347	ARG	1	0.888	0.947	15.109	0.072	0.072	0.000	0.000	0.000	0.000
299	A	348	LYS	1	0.801	0.878	15.900	0.143	0.143	0.000	0.000	0.000	0.000
300	A	349	GLU	-1	-0.803	-0.835	17.933	-0.225	-0.225	0.000	0.000	0.000	0.000
301	A	350	ASN	0	-0.083	-0.067	18.529	0.026	0.026	0.000	0.000	0.000	0.000
302	A	351	LYS	1	0.891	0.955	21.536	0.109	0.109	0.000	0.000	0.000	0.000
303	A	352	ILE	0	0.013	0.016	18.966	0.012	0.012	0.000	0.000	0.000	0.000
304	A	353	PRO	0	-0.015	0.002	21.204	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	354	LEU	0	-0.026	-0.013	18.077	0.008	0.008	0.000	0.000	0.000	0.000
306	A	355	LYS	1	0.818	0.891	22.172	-0.029	-0.029	0.000	0.000	0.000	0.000
307	A	356	GLU	-1	-0.837	-0.924	24.046	0.025	0.025	0.000	0.000	0.000	0.000
308	A	357	GLU	-1	-0.854	-0.904	22.157	-0.040	-0.040	0.000	0.000	0.000	0.000
309	A	358	THR	0	-0.059	-0.052	25.706	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	359	PHE	0	0.007	0.010	28.732	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	360	HIS	0	0.009	-0.007	26.774	0.006	0.006	0.000	0.000	0.000	0.000
312	A	361	LEU	0	-0.018	0.016	31.774	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)