FMO DATABASE

FMODB ID: 1427Z

Calculation Name: 3NRK-A-Xray317

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	314
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4187442.038447
FMO2-HF: Nuclear repulsion	4060128.726521
FMO2-HF: Total energy	-127313.311927
FMO2-MP2: Total energy	-127689.107931

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:49:ACE )

Summations of interaction energy for fragment #1(A:49:ACE )

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.
0.541	2.087	-0.003	-0.779	-0.764	-0.002

Interaction energy analysis for fragmet #1(A:49:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.007

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	51	ASN	0	0.043	0.044	3.752	-0.082	1.464	-0.003	-0.779	-0.764	-0.002
4	A	52	ARG	1	0.806	0.901	5.812	0.882	0.882	0.000	0.000	0.000	0.000
5	A	53	VAL	0	0.033	0.012	7.641	0.135	0.135	0.000	0.000	0.000	0.000
6	A	54	ILE	0	-0.040	0.001	10.978	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	55	ALA	0	0.022	-0.007	13.946	0.011	0.011	0.000	0.000	0.000	0.000
8	A	56	THR	0	-0.004	0.010	16.054	0.005	0.005	0.000	0.000	0.000	0.000
9	A	57	VAL	0	-0.009	0.003	18.217	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	58	GLY	0	0.057	0.025	21.555	0.010	0.010	0.000	0.000	0.000	0.000
11	A	59	THR	0	-0.039	-0.025	21.096	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	60	VAL	0	0.043	0.039	18.489	0.009	0.009	0.000	0.000	0.000	0.000
13	A	61	SER	0	-0.041	-0.035	13.885	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	62	ILE	0	-0.008	0.006	14.953	0.014	0.014	0.000	0.000	0.000	0.000
15	A	63	SER	0	-0.029	-0.015	9.616	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	64	GLU	-1	-0.765	-0.910	9.040	-0.478	-0.478	0.000	0.000	0.000	0.000
17	A	65	LEU	0	0.028	0.028	9.047	0.030	0.030	0.000	0.000	0.000	0.000
18	A	66	ASP	-1	-0.809	-0.908	10.829	0.009	0.009	0.000	0.000	0.000	0.000
19	A	67	LEU	0	-0.069	-0.028	13.827	0.018	0.018	0.000	0.000	0.000	0.000
20	A	68	ASP	-1	-0.881	-0.937	11.267	-0.275	-0.275	0.000	0.000	0.000	0.000
21	A	69	ASP	-1	-0.920	-0.960	14.159	0.029	0.029	0.000	0.000	0.000	0.000
22	A	70	ALA	0	-0.048	-0.024	16.397	0.010	0.010	0.000	0.000	0.000	0.000
23	A	71	THR	0	-0.083	-0.074	17.365	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	72	GLU	-1	-0.829	-0.895	19.732	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	73	LYS	1	0.921	0.959	22.196	0.011	0.011	0.000	0.000	0.000	0.000
26	A	74	TYR	0	-0.038	-0.039	23.067	0.002	0.002	0.000	0.000	0.000	0.000
27	A	75	ASN	0	0.014	0.002	22.824	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	76	ARG	1	0.777	0.871	26.100	0.031	0.031	0.000	0.000	0.000	0.000
29	A	77	LEU	0	-0.012	-0.009	26.495	0.004	0.004	0.000	0.000	0.000	0.000
30	A	78	GLN	0	0.038	0.024	26.961	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	79	LYS	1	0.810	0.919	30.084	0.027	0.027	0.000	0.000	0.000	0.000
32	A	80	HIS	0	-0.012	-0.009	32.274	0.001	0.001	0.000	0.000	0.000	0.000
33	A	81	LEU	0	-0.018	0.001	28.153	0.002	0.002	0.000	0.000	0.000	0.000
34	A	82	LYS	1	0.909	0.977	32.669	0.024	0.024	0.000	0.000	0.000	0.000
35	A	83	HIS	0	-0.018	-0.038	33.314	0.004	0.004	0.000	0.000	0.000	0.000
36	A	84	GLU	-1	-0.781	-0.862	27.207	-0.077	-0.077	0.000	0.000	0.000	0.000
37	A	85	ASP	-1	-0.821	-0.887	31.237	-0.059	-0.059	0.000	0.000	0.000	0.000
38	A	86	TYR	0	-0.005	-0.038	29.798	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	87	ARG	1	0.805	0.901	30.825	0.060	0.060	0.000	0.000	0.000	0.000
40	A	88	LYS	1	0.918	0.975	26.989	0.074	0.074	0.000	0.000	0.000	0.000
41	A	89	SER	0	-0.032	-0.045	23.310	0.001	0.001	0.000	0.000	0.000	0.000
42	A	90	PHE	0	0.008	-0.007	19.444	0.003	0.003	0.000	0.000	0.000	0.000
43	A	91	ARG	1	0.832	0.905	13.683	0.343	0.343	0.000	0.000	0.000	0.000
44	A	92	THR	0	-0.002	0.000	20.405	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	93	ARG	1	0.851	0.920	22.771	0.097	0.097	0.000	0.000	0.000	0.000
46	A	94	ILE	0	0.012	0.027	19.199	0.010	0.010	0.000	0.000	0.000	0.000
47	A	95	ILE	0	0.040	0.021	17.499	0.008	0.008	0.000	0.000	0.000	0.000
48	A	96	ASP	-1	-0.848	-0.890	20.240	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	97	PHE	0	0.006	-0.007	22.299	0.014	0.014	0.000	0.000	0.000	0.000
50	A	98	LEU	0	0.001	-0.014	17.417	0.011	0.011	0.000	0.000	0.000	0.000
51	A	99	ILE	0	0.005	-0.007	20.869	0.012	0.012	0.000	0.000	0.000	0.000
52	A	100	ASP	-1	-0.894	-0.950	22.729	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	101	ARG	1	0.782	0.871	23.060	0.034	0.034	0.000	0.000	0.000	0.000
54	A	102	ALA	0	0.055	0.031	21.216	0.008	0.008	0.000	0.000	0.000	0.000
55	A	103	ILE	0	0.011	0.012	23.051	0.008	0.008	0.000	0.000	0.000	0.000
56	A	104	VAL	0	-0.050	-0.024	26.450	0.006	0.006	0.000	0.000	0.000	0.000
57	A	105	ASP	-1	-0.914	-0.961	23.076	0.008	0.008	0.000	0.000	0.000	0.000
58	A	106	VAL	0	0.022	0.004	23.732	0.005	0.005	0.000	0.000	0.000	0.000
59	A	107	VAL	0	0.010	-0.003	26.208	0.003	0.003	0.000	0.000	0.000	0.000
60	A	108	ALA	0	-0.034	-0.024	29.127	0.002	0.002	0.000	0.000	0.000	0.000
61	A	109	GLU	-1	-0.938	-0.971	24.719	0.033	0.033	0.000	0.000	0.000	0.000
62	A	110	GLU	-1	-0.971	-0.976	29.148	0.000	0.000	0.000	0.000	0.000	0.000
63	A	111	GLU	-1	-0.936	-0.969	31.563	0.003	0.003	0.000	0.000	0.000	0.000
64	A	112	SER	0	-0.060	-0.031	32.734	0.002	0.002	0.000	0.000	0.000	0.000
65	A	113	ILE	0	-0.075	-0.016	32.526	0.001	0.001	0.000	0.000	0.000	0.000
66	A	114	GLN	0	-0.008	-0.005	30.382	0.005	0.005	0.000	0.000	0.000	0.000
67	A	115	VAL	0	-0.056	-0.045	29.627	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	116	ASN	0	0.001	-0.010	28.905	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	117	GLU	-1	-0.809	-0.906	28.680	0.045	0.045	0.000	0.000	0.000	0.000
70	A	118	GLN	0	-0.009	-0.001	30.559	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	119	ARG	1	0.941	0.974	33.462	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	120	VAL	0	-0.015	-0.008	29.782	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	121	ASP	-1	-0.811	-0.896	33.256	0.027	0.027	0.000	0.000	0.000	0.000
74	A	122	SER	0	-0.003	-0.017	35.706	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	123	GLU	-1	-0.814	-0.885	35.773	0.005	0.005	0.000	0.000	0.000	0.000
76	A	124	ILE	0	-0.042	-0.025	33.321	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	125	GLU	-1	-0.843	-0.943	37.767	0.019	0.019	0.000	0.000	0.000	0.000
78	A	126	LYS	1	0.837	0.920	39.879	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	127	ARG	1	0.848	0.925	36.426	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	128	MET	0	-0.043	-0.005	39.567	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	129	GLU	-1	-0.923	-0.946	43.537	0.009	0.009	0.000	0.000	0.000	0.000
82	A	130	VAL	0	-0.094	-0.047	44.984	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	131	MET	0	-0.072	-0.043	41.060	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	132	GLY	0	-0.022	0.005	46.228	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	133	ILE	0	-0.088	-0.055	42.848	0.001	0.001	0.000	0.000	0.000	0.000
86	A	134	THR	0	0.056	0.043	45.869	0.001	0.001	0.000	0.000	0.000	0.000
87	A	135	ASN	0	-0.017	-0.010	42.655	0.002	0.002	0.000	0.000	0.000	0.000
88	A	136	ARG	1	0.942	0.940	35.425	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	137	LYS	1	1.002	1.011	38.597	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	138	GLN	0	0.017	-0.004	39.334	0.000	0.000	0.000	0.000	0.000	0.000
91	A	139	PHE	0	0.056	0.039	37.288	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	140	GLU	-1	-0.911	-0.955	34.078	0.018	0.018	0.000	0.000	0.000	0.000
93	A	141	LYS	1	0.839	0.921	34.803	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	142	THR	0	-0.017	-0.031	38.337	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	143	MET	0	0.016	0.009	35.201	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	144	GLU	-1	-0.858	-0.904	32.979	0.001	0.001	0.000	0.000	0.000	0.000
97	A	145	THR	0	-0.082	-0.031	35.155	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	146	SER	0	-0.029	-0.020	37.649	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	147	SER	0	-0.041	-0.021	32.461	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	148	GLY	0	0.022	0.024	33.178	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	149	MET	0	-0.059	-0.025	27.302	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	150	PRO	0	0.057	0.049	26.804	0.002	0.002	0.000	0.000	0.000	0.000
103	A	151	PHE	0	0.097	0.034	28.969	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	152	GLU	-1	-0.865	-0.944	26.218	0.016	0.016	0.000	0.000	0.000	0.000
105	A	153	LEU	0	-0.008	0.003	23.201	0.002	0.002	0.000	0.000	0.000	0.000
106	A	154	TRP	0	0.028	0.009	26.185	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	155	VAL	0	0.023	0.015	27.962	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	156	THR	0	-0.034	-0.053	23.558	0.000	0.000	0.000	0.000	0.000	0.000
109	A	157	GLU	-1	-0.847	-0.908	26.289	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	158	LEU	0	-0.013	-0.005	28.672	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	159	PRO	0	0.051	0.029	26.805	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	160	TYR	0	0.047	0.034	27.530	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	161	GLN	0	-0.009	-0.013	29.294	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	162	ILE	0	-0.030	-0.016	32.227	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	163	LYS	1	0.924	0.955	26.095	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	164	LYS	1	0.884	0.955	32.498	0.016	0.016	0.000	0.000	0.000	0.000
117	A	165	GLY	0	0.008	0.000	33.864	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	166	GLN	0	-0.018	-0.023	35.511	0.002	0.002	0.000	0.000	0.000	0.000
119	A	167	LEU	0	0.035	0.025	31.670	0.000	0.000	0.000	0.000	0.000	0.000
120	A	168	LEU	0	-0.043	-0.036	36.309	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	169	GLN	0	-0.084	-0.023	39.110	0.001	0.001	0.000	0.000	0.000	0.000
122	A	170	LEU	0	-0.019	-0.005	37.331	0.000	0.000	0.000	0.000	0.000	0.000
123	A	171	LYS	1	0.927	0.978	34.181	0.006	0.006	0.000	0.000	0.000	0.000
124	A	172	ILE	0	-0.053	-0.012	36.283	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	173	ALA	0	0.057	0.039	40.711	0.001	0.001	0.000	0.000	0.000	0.000
126	A	174	VAL	0	-0.012	-0.014	43.761	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	175	PRO	0	-0.009	0.002	45.659	0.001	0.001	0.000	0.000	0.000	0.000
128	A	176	PRO	0	0.056	0.020	49.466	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	177	PRO	0	-0.030	0.000	50.318	0.000	0.000	0.000	0.000	0.000	0.000
130	A	178	ASN	0	0.034	0.021	52.735	0.001	0.001	0.000	0.000	0.000	0.000
131	A	179	GLU	-1	-0.804	-0.916	56.258	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	180	GLN	0	0.003	-0.008	58.388	0.000	0.000	0.000	0.000	0.000	0.000
133	A	181	GLU	-1	-0.843	-0.913	52.277	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	182	ILE	0	-0.011	-0.001	55.454	0.000	0.000	0.000	0.000	0.000	0.000
135	A	183	ARG	1	0.926	0.941	56.844	0.008	0.008	0.000	0.000	0.000	0.000
136	A	184	SER	0	0.021	0.010	56.523	0.000	0.000	0.000	0.000	0.000	0.000
137	A	185	TRP	0	0.093	0.056	51.215	0.000	0.000	0.000	0.000	0.000	0.000
138	A	186	TYR	0	-0.050	-0.058	55.574	0.000	0.000	0.000	0.000	0.000	0.000
139	A	187	ASN	0	-0.097	-0.073	58.737	0.000	0.000	0.000	0.000	0.000	0.000
140	A	188	GLN	0	-0.014	-0.002	55.173	0.000	0.000	0.000	0.000	0.000	0.000
141	A	189	ASN	0	-0.042	-0.006	53.558	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	190	LYS	1	0.950	0.974	56.477	0.012	0.012	0.000	0.000	0.000	0.000
143	A	191	ASP	-1	-0.855	-0.923	55.039	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	192	LYS	1	0.834	0.914	51.326	0.016	0.016	0.000	0.000	0.000	0.000
145	A	193	VAL	0	-0.056	-0.007	55.659	0.001	0.001	0.000	0.000	0.000	0.000
146	A	194	GLY	0	0.055	0.041	58.590	0.001	0.001	0.000	0.000	0.000	0.000
147	A	195	PHE	0	-0.068	-0.055	60.312	0.000	0.000	0.000	0.000	0.000	0.000
148	A	196	GLU	-1	-0.791	-0.882	63.490	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	197	ILE	0	-0.032	-0.045	65.958	0.000	0.000	0.000	0.000	0.000	0.000
150	A	198	ARG	1	0.866	0.938	68.765	0.005	0.005	0.000	0.000	0.000	0.000
151	A	199	TYR	0	0.017	0.011	68.746	0.000	0.000	0.000	0.000	0.000	0.000
152	A	200	ARG	1	0.897	0.971	73.578	0.004	0.004	0.000	0.000	0.000	0.000
153	A	201	ILE	0	0.005	-0.005	71.426	0.000	0.000	0.000	0.000	0.000	0.000
154	A	202	ILE	0	-0.020	-0.004	75.466	0.000	0.000	0.000	0.000	0.000	0.000
155	A	203	SER	0	0.011	-0.039	73.502	0.000	0.000	0.000	0.000	0.000	0.000
156	A	204	ILE	0	0.033	0.015	76.070	0.000	0.000	0.000	0.000	0.000	0.000
157	A	205	ALA	0	-0.013	-0.012	75.723	0.000	0.000	0.000	0.000	0.000	0.000
158	A	206	PRO	0	-0.011	-0.005	75.064	0.000	0.000	0.000	0.000	0.000	0.000
159	A	207	GLU	-1	-0.949	-0.966	77.497	0.000	0.000	0.000	0.000	0.000	0.000
160	A	208	ASN	0	0.008	0.018	78.748	0.000	0.000	0.000	0.000	0.000	0.000
161	A	209	ASP	-1	-0.926	-0.967	74.425	0.000	0.000	0.000	0.000	0.000	0.000
162	A	210	SER	0	-0.030	-0.014	75.702	0.000	0.000	0.000	0.000	0.000	0.000
163	A	211	ILE	0	0.132	0.043	75.474	0.000	0.000	0.000	0.000	0.000	0.000
164	A	212	GLN	0	0.017	0.007	77.840	0.000	0.000	0.000	0.000	0.000	0.000
165	A	213	GLU	-1	-0.769	-0.865	79.369	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	214	GLU	-1	-0.937	-0.971	73.758	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	215	ASN	0	-0.059	-0.045	77.917	0.000	0.000	0.000	0.000	0.000	0.000
168	A	216	ARG	1	0.883	0.950	80.260	0.001	0.001	0.000	0.000	0.000	0.000
169	A	217	LEU	0	0.045	0.013	78.080	0.000	0.000	0.000	0.000	0.000	0.000
170	A	218	TYR	0	-0.003	0.016	76.252	0.000	0.000	0.000	0.000	0.000	0.000
171	A	219	LYS	1	0.893	0.976	78.999	0.003	0.003	0.000	0.000	0.000	0.000
172	A	220	GLU	-1	-0.896	-0.973	82.512	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	221	VAL	0	0.010	-0.007	77.670	0.000	0.000	0.000	0.000	0.000	0.000
174	A	222	SER	0	-0.044	-0.060	79.964	0.000	0.000	0.000	0.000	0.000	0.000
175	A	223	GLU	-1	-0.819	-0.876	81.251	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	224	ILE	0	0.006	0.030	81.720	0.000	0.000	0.000	0.000	0.000	0.000
177	A	225	ARG	1	0.915	0.968	75.690	0.005	0.005	0.000	0.000	0.000	0.000
178	A	226	LYS	1	0.861	0.916	81.675	0.003	0.003	0.000	0.000	0.000	0.000
179	A	227	SER	0	-0.033	-0.056	84.585	0.000	0.000	0.000	0.000	0.000	0.000
180	A	228	ILE	0	-0.052	-0.010	80.855	0.000	0.000	0.000	0.000	0.000	0.000
181	A	229	LEU	0	-0.055	-0.029	80.100	0.000	0.000	0.000	0.000	0.000	0.000
182	A	230	ALA	0	-0.042	-0.002	84.030	0.000	0.000	0.000	0.000	0.000	0.000
183	A	231	ASP	-1	-0.814	-0.898	87.494	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	232	PRO	0	0.015	0.031	83.897	0.000	0.000	0.000	0.000	0.000	0.000
185	A	233	SER	0	-0.050	-0.049	84.657	0.000	0.000	0.000	0.000	0.000	0.000
186	A	234	SER	0	0.003	-0.025	86.425	0.000	0.000	0.000	0.000	0.000	0.000
187	A	235	PHE	0	-0.011	-0.015	77.619	0.000	0.000	0.000	0.000	0.000	0.000
188	A	236	ALA	0	-0.017	-0.008	82.990	0.000	0.000	0.000	0.000	0.000	0.000
189	A	237	LEU	0	0.041	0.019	84.130	0.000	0.000	0.000	0.000	0.000	0.000
190	A	238	ILE	0	-0.024	-0.031	83.623	0.000	0.000	0.000	0.000	0.000	0.000
191	A	239	ALA	0	-0.006	0.014	80.778	0.000	0.000	0.000	0.000	0.000	0.000
192	A	240	GLY	0	0.037	0.031	81.985	0.000	0.000	0.000	0.000	0.000	0.000
193	A	241	SER	0	-0.015	-0.005	84.563	0.000	0.000	0.000	0.000	0.000	0.000
194	A	242	PRO	0	-0.003	-0.035	84.442	0.000	0.000	0.000	0.000	0.000	0.000
195	A	243	ARG	1	0.920	0.982	83.256	0.002	0.002	0.000	0.000	0.000	0.000
196	A	244	ASN	0	0.004	0.004	78.506	0.000	0.000	0.000	0.000	0.000	0.000
197	A	245	ASP	-1	-0.834	-0.932	75.549	0.000	0.000	0.000	0.000	0.000	0.000
198	A	246	PRO	0	0.001	-0.017	78.065	0.000	0.000	0.000	0.000	0.000	0.000
199	A	247	ALA	0	0.001	0.007	75.019	0.000	0.000	0.000	0.000	0.000	0.000
200	A	248	LEU	0	-0.074	-0.034	73.910	0.000	0.000	0.000	0.000	0.000	0.000
201	A	249	ARG	1	0.929	1.005	77.780	0.000	0.000	0.000	0.000	0.000	0.000
202	A	250	ALA	0	0.017	0.021	79.805	0.000	0.000	0.000	0.000	0.000	0.000
203	A	251	ARG	1	0.947	0.976	73.646	0.002	0.002	0.000	0.000	0.000	0.000
204	A	252	ARG	1	0.996	0.997	78.935	0.003	0.003	0.000	0.000	0.000	0.000
205	A	253	GLY	0	0.055	0.011	78.147	0.000	0.000	0.000	0.000	0.000	0.000
206	A	254	MET	0	-0.127	-0.057	76.394	0.000	0.000	0.000	0.000	0.000	0.000
207	A	255	VAL	0	-0.037	-0.016	69.804	0.000	0.000	0.000	0.000	0.000	0.000
208	A	256	GLU	-1	-0.820	-0.919	72.354	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	257	TRP	0	-0.061	-0.034	68.718	0.000	0.000	0.000	0.000	0.000	0.000
210	A	258	ILE	0	0.051	0.050	64.457	0.000	0.000	0.000	0.000	0.000	0.000
211	A	259	SER	0	0.055	0.045	60.156	0.000	0.000	0.000	0.000	0.000	0.000
212	A	260	SER	0	0.031	0.001	61.513	0.001	0.001	0.000	0.000	0.000	0.000
213	A	261	PHE	0	0.070	0.037	53.148	0.000	0.000	0.000	0.000	0.000	0.000
214	A	262	ASP	-1	-0.829	-0.933	58.798	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	263	LEU	0	-0.026	-0.012	60.534	0.001	0.001	0.000	0.000	0.000	0.000
216	A	264	TYR	0	-0.025	-0.020	55.261	0.001	0.001	0.000	0.000	0.000	0.000
217	A	265	LYS	1	0.820	0.928	54.959	0.005	0.005	0.000	0.000	0.000	0.000
218	A	266	TYR	0	-0.014	0.002	59.189	0.001	0.001	0.000	0.000	0.000	0.000
219	A	267	SER	0	-0.019	-0.005	62.739	0.000	0.000	0.000	0.000	0.000	0.000
220	A	268	LYS	1	1.016	1.008	55.481	0.003	0.003	0.000	0.000	0.000	0.000
221	A	269	ILE	0	-0.016	0.009	61.064	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	270	THR	0	0.023	-0.015	64.192	0.000	0.000	0.000	0.000	0.000	0.000
223	A	271	ALA	0	0.008	0.012	62.123	0.000	0.000	0.000	0.000	0.000	0.000
224	A	272	THR	0	-0.058	-0.049	60.370	0.000	0.000	0.000	0.000	0.000	0.000
225	A	273	ILE	0	-0.010	0.016	63.053	0.000	0.000	0.000	0.000	0.000	0.000
226	A	274	ALA	0	0.016	-0.006	66.663	0.000	0.000	0.000	0.000	0.000	0.000
227	A	275	ALA	0	-0.021	-0.015	62.941	0.000	0.000	0.000	0.000	0.000	0.000
228	A	276	PRO	0	-0.047	-0.018	64.154	0.000	0.000	0.000	0.000	0.000	0.000
229	A	277	LEU	0	-0.019	-0.005	66.312	0.000	0.000	0.000	0.000	0.000	0.000
230	A	278	PRO	0	-0.019	-0.009	69.895	0.000	0.000	0.000	0.000	0.000	0.000
231	A	279	ASN	0	0.025	-0.012	71.835	0.001	0.001	0.000	0.000	0.000	0.000
232	A	280	GLY	0	0.013	0.003	74.381	0.000	0.000	0.000	0.000	0.000	0.000
233	A	281	GLY	0	-0.011	0.009	74.074	0.000	0.000	0.000	0.000	0.000	0.000
234	A	282	VAL	0	0.005	-0.008	74.901	0.000	0.000	0.000	0.000	0.000	0.000
235	A	283	SER	0	0.000	-0.013	71.706	0.000	0.000	0.000	0.000	0.000	0.000
236	A	284	GLU	-1	-0.928	-0.979	72.590	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	285	VAL	0	0.021	0.006	73.643	0.000	0.000	0.000	0.000	0.000	0.000
238	A	286	PHE	0	0.006	0.010	69.244	0.000	0.000	0.000	0.000	0.000	0.000
239	A	287	ARG	1	0.833	0.932	69.873	0.002	0.002	0.000	0.000	0.000	0.000
240	A	288	ASP	-1	-0.785	-0.890	68.465	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	289	GLU	-1	-0.799	-0.906	62.447	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	290	ARG	1	0.882	0.947	65.933	0.001	0.001	0.000	0.000	0.000	0.000
243	A	291	LYS	1	0.959	0.970	68.095	0.001	0.001	0.000	0.000	0.000	0.000
244	A	292	ARG	1	0.862	0.932	70.620	0.001	0.001	0.000	0.000	0.000	0.000
245	A	293	TYR	0	0.044	0.012	72.649	0.000	0.000	0.000	0.000	0.000	0.000
246	A	294	CYS	0	-0.062	-0.011	72.505	0.000	0.000	0.000	0.000	0.000	0.000
247	A	295	ILE	0	0.025	0.025	74.635	0.000	0.000	0.000	0.000	0.000	0.000
248	A	296	LEU	0	-0.006	0.006	69.744	0.000	0.000	0.000	0.000	0.000	0.000
249	A	297	LYS	1	0.928	0.984	74.457	0.004	0.004	0.000	0.000	0.000	0.000
250	A	298	ILE	0	-0.028	0.009	70.142	0.000	0.000	0.000	0.000	0.000	0.000
251	A	299	GLU	-1	-0.921	-0.991	73.750	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	300	GLY	0	-0.032	-0.019	73.766	0.000	0.000	0.000	0.000	0.000	0.000
253	A	301	LYS	1	0.950	0.973	67.475	0.008	0.008	0.000	0.000	0.000	0.000
254	A	302	ARG	1	0.846	0.910	68.130	0.006	0.006	0.000	0.000	0.000	0.000
255	A	303	PRO	0	0.021	0.017	64.749	0.000	0.000	0.000	0.000	0.000	0.000
256	A	304	THR	0	-0.018	0.007	60.862	0.000	0.000	0.000	0.000	0.000	0.000
257	A	305	PRO	0	0.075	0.063	63.323	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	306	MET	0	0.020	0.020	60.489	0.000	0.000	0.000	0.000	0.000	0.000
259	A	307	GLU	-1	-0.903	-0.975	61.130	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	308	ASN	0	-0.045	-0.024	62.089	0.000	0.000	0.000	0.000	0.000	0.000
261	A	309	LEU	0	0.032	0.023	57.164	0.000	0.000	0.000	0.000	0.000	0.000
262	A	310	ARG	1	0.852	0.935	56.951	0.006	0.006	0.000	0.000	0.000	0.000
263	A	311	GLY	0	0.086	0.041	55.396	0.000	0.000	0.000	0.000	0.000	0.000
264	A	312	GLY	0	0.007	0.019	52.949	0.000	0.000	0.000	0.000	0.000	0.000
265	A	313	ILE	0	0.013	0.002	52.092	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	314	GLN	0	0.021	0.005	52.034	0.000	0.000	0.000	0.000	0.000	0.000
267	A	315	ASN	0	-0.051	-0.050	48.953	0.000	0.000	0.000	0.000	0.000	0.000
268	A	316	ILE	0	-0.057	-0.024	47.798	0.000	0.000	0.000	0.000	0.000	0.000
269	A	317	LEU	0	0.011	-0.005	47.225	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	318	TYR	0	-0.015	-0.008	45.096	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	319	ARG	1	0.984	0.997	43.361	0.009	0.009	0.000	0.000	0.000	0.000
272	A	320	ASP	-1	-0.898	-0.944	42.442	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	321	LYS	1	0.824	0.927	43.227	0.011	0.011	0.000	0.000	0.000	0.000
274	A	322	GLU	-1	-0.904	-0.963	40.418	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	323	GLU	-1	-0.917	-0.953	36.726	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	324	ASP	-1	-0.927	-0.957	38.119	-0.028	-0.028	0.000	0.000	0.000	0.000
277	A	325	THR	0	-0.081	-0.069	38.967	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	326	PHE	0	0.078	0.037	32.147	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	327	HIS	0	0.051	0.028	33.322	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	328	ARG	1	0.911	0.953	34.616	0.019	0.019	0.000	0.000	0.000	0.000
281	A	329	TRP	0	0.091	0.037	31.653	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	330	LEU	0	0.034	0.031	29.289	0.000	0.000	0.000	0.000	0.000	0.000
283	A	331	LYS	1	0.851	0.926	31.108	0.044	0.044	0.000	0.000	0.000	0.000
284	A	332	GLU	-1	-0.962	-0.991	32.375	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	333	SER	0	0.059	0.023	30.665	0.000	0.000	0.000	0.000	0.000	0.000
286	A	334	ARG	1	0.728	0.889	25.261	0.068	0.068	0.000	0.000	0.000	0.000
287	A	335	ALA	0	-0.048	-0.017	28.666	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	336	GLU	-1	-0.964	-0.969	31.352	-0.021	-0.021	0.000	0.000	0.000	0.000
289	A	337	ILE	0	-0.015	-0.012	25.505	0.001	0.001	0.000	0.000	0.000	0.000
290	A	338	PRO	0	0.007	0.001	24.627	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	339	ILE	0	0.014	0.013	21.977	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	340	GLN	0	-0.046	-0.010	18.990	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	341	ILE	0	-0.008	0.000	18.584	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	342	PHE	0	0.015	-0.009	14.316	0.005	0.005	0.000	0.000	0.000	0.000
295	A	343	ASP	-1	-0.798	-0.897	15.018	-0.367	-0.367	0.000	0.000	0.000	0.000
296	A	344	GLU	-1	-0.781	-0.900	15.915	-0.181	-0.181	0.000	0.000	0.000	0.000
297	A	345	ALA	0	-0.031	0.003	17.661	0.031	0.031	0.000	0.000	0.000	0.000
298	A	346	TYR	0	-0.022	-0.063	19.046	0.025	0.025	0.000	0.000	0.000	0.000
299	A	347	ARG	1	0.895	0.957	19.379	0.174	0.174	0.000	0.000	0.000	0.000
300	A	348	LYS	1	0.831	0.901	21.388	0.200	0.200	0.000	0.000	0.000	0.000
301	A	349	GLU	-1	-0.796	-0.859	23.593	-0.124	-0.124	0.000	0.000	0.000	0.000
302	A	350	ASN	0	-0.091	-0.064	23.876	0.025	0.025	0.000	0.000	0.000	0.000
303	A	351	LYS	1	0.897	0.961	26.580	0.092	0.092	0.000	0.000	0.000	0.000
304	A	352	ILE	0	0.019	0.016	23.240	0.008	0.008	0.000	0.000	0.000	0.000
305	A	353	PRO	0	0.001	0.008	25.633	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	354	LEU	0	-0.006	0.003	22.476	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	355	LYS	1	0.930	0.969	26.073	0.076	0.076	0.000	0.000	0.000	0.000
308	A	356	GLU	-1	-0.964	-1.012	27.745	-0.063	-0.063	0.000	0.000	0.000	0.000
309	A	357	GLU	-1	-0.903	-0.930	27.006	-0.113	-0.113	0.000	0.000	0.000	0.000
310	A	358	THR	0	-0.052	-0.048	30.010	0.004	0.004	0.000	0.000	0.000	0.000
311	A	359	PHE	0	0.011	0.010	33.518	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	360	HIS	0	0.007	-0.012	32.432	0.005	0.005	0.000	0.000	0.000	0.000
313	A	361	LEU	0	-0.034	-0.001	37.189	0.002	0.002	0.000	0.000	0.000	0.000
314	A	362	NME	0	0.014	0.021	40.934	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:49:ACE )