FMO DATABASE

FMODB ID: R1J18

Calculation Name: 1NOV-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NOV

Chain ID: A

ChEMBL ID:

UniProt ID: P12871

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	310
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4162190.113498
FMO2-HF: Nuclear repulsion	4045048.30256
FMO2-HF: Total energy	-117141.810938
FMO2-MP2: Total energy	-117478.006779

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:54:ACE )

Summations of interaction energy for fragment #1(A:54: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.
1.685	2.962	-0.004	-0.636	-0.636	-0.001

Interaction energy analysis for fragmet #1(A:54:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.006

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	56	MET	0	-0.006	-0.016	3.746	0.538	1.815	-0.004	-0.636	-0.636	-0.001
4	A	57	LEU	0	0.072	0.054	5.813	0.233	0.233	0.000	0.000	0.000	0.000
5	A	58	LYS	1	0.866	0.930	7.724	0.953	0.953	0.000	0.000	0.000	0.000
6	A	59	MET	0	-0.010	0.049	10.206	0.085	0.085	0.000	0.000	0.000	0.000
7	A	60	SER	0	-0.011	-0.004	11.916	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	61	ALA	0	0.017	-0.006	12.766	0.015	0.015	0.000	0.000	0.000	0.000
9	A	62	PRO	0	-0.003	-0.007	14.562	0.008	0.008	0.000	0.000	0.000	0.000
10	A	63	GLY	0	0.091	0.049	16.314	0.016	0.016	0.000	0.000	0.000	0.000
11	A	64	LEU	0	-0.034	-0.040	15.577	0.005	0.005	0.000	0.000	0.000	0.000
12	A	65	ASP	-1	-0.875	-0.970	17.803	-0.136	-0.136	0.000	0.000	0.000	0.000
13	A	66	PHE	0	0.034	0.022	20.275	0.012	0.012	0.000	0.000	0.000	0.000
14	A	67	LEU	0	-0.008	-0.006	19.685	0.007	0.007	0.000	0.000	0.000	0.000
15	A	68	LYS	1	0.854	0.941	19.568	0.176	0.176	0.000	0.000	0.000	0.000
16	A	69	CYS	0	-0.067	-0.015	24.111	0.011	0.011	0.000	0.000	0.000	0.000
17	A	70	ALA	0	-0.025	-0.013	25.881	0.008	0.008	0.000	0.000	0.000	0.000
18	A	71	PHE	0	-0.011	0.006	25.247	0.005	0.005	0.000	0.000	0.000	0.000
19	A	72	ALA	0	0.036	0.027	26.824	0.006	0.006	0.000	0.000	0.000	0.000
20	A	73	SER	0	0.013	-0.002	28.039	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	74	PRO	0	-0.073	-0.040	29.830	0.001	0.001	0.000	0.000	0.000	0.000
22	A	75	ASH	0	-0.028	-0.035	27.913	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	76	PHE	0	-0.037	-0.023	23.828	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	77	SER	0	-0.008	-0.009	27.116	0.005	0.005	0.000	0.000	0.000	0.000
25	A	78	THR	0	-0.045	-0.021	26.847	0.007	0.007	0.000	0.000	0.000	0.000
26	A	79	ASP	-1	-0.744	-0.864	26.499	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	80	PRO	0	-0.044	-0.007	21.922	0.007	0.007	0.000	0.000	0.000	0.000
28	A	81	GLY	0	0.063	0.015	22.714	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	82	LYS	1	0.772	0.880	17.357	0.125	0.125	0.000	0.000	0.000	0.000
30	A	83	GLY	0	0.058	0.033	22.518	0.006	0.006	0.000	0.000	0.000	0.000
31	A	84	ILE	0	-0.003	-0.007	23.630	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	85	PRO	0	-0.022	0.021	18.995	0.006	0.006	0.000	0.000	0.000	0.000
33	A	86	ASP	-1	-0.789	-0.922	20.560	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	87	LYS	1	0.935	0.987	22.072	0.044	0.044	0.000	0.000	0.000	0.000
35	A	88	PHE	0	-0.025	0.000	23.052	0.011	0.011	0.000	0.000	0.000	0.000
36	A	89	GLN	0	-0.003	-0.021	19.016	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	90	GLY	0	0.011	0.008	23.805	0.007	0.007	0.000	0.000	0.000	0.000
38	A	91	LEU	0	-0.019	-0.008	26.595	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	92	VAL	0	0.016	-0.012	27.566	0.000	0.000	0.000	0.000	0.000	0.000
40	A	93	LEU	0	0.020	0.014	29.104	0.001	0.001	0.000	0.000	0.000	0.000
41	A	94	PRO	0	-0.012	-0.011	26.915	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	95	LYS	1	0.934	0.983	30.107	0.025	0.025	0.000	0.000	0.000	0.000
43	A	96	LYS	1	0.893	0.941	26.449	0.054	0.054	0.000	0.000	0.000	0.000
44	A	97	HIS	0	-0.006	0.008	32.451	0.002	0.002	0.000	0.000	0.000	0.000
45	A	98	CYS	0	-0.001	-0.026	35.463	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	99	LEU	0	-0.029	0.015	37.606	0.003	0.003	0.000	0.000	0.000	0.000
47	A	100	THR	0	-0.004	-0.011	40.407	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	101	GLN	0	-0.010	-0.012	42.518	0.002	0.002	0.000	0.000	0.000	0.000
49	A	102	SER	0	0.008	0.013	46.199	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	103	ILE	0	-0.014	0.005	48.233	0.002	0.002	0.000	0.000	0.000	0.000
51	A	104	THR	0	-0.033	-0.023	50.626	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	105	PHE	0	0.005	-0.019	48.599	0.001	0.001	0.000	0.000	0.000	0.000
53	A	106	THR	0	-0.009	-0.022	54.682	0.000	0.000	0.000	0.000	0.000	0.000
54	A	107	PRO	0	-0.066	-0.010	58.291	0.000	0.000	0.000	0.000	0.000	0.000
55	A	108	GLY	0	-0.027	-0.030	60.232	0.001	0.001	0.000	0.000	0.000	0.000
56	A	109	LYS	1	0.887	0.947	58.852	0.020	0.020	0.000	0.000	0.000	0.000
57	A	110	GLN	0	0.060	0.036	54.902	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	111	THR	0	-0.054	-0.030	52.013	0.001	0.001	0.000	0.000	0.000	0.000
59	A	112	MET	0	0.018	0.017	47.568	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	113	LEU	0	-0.014	-0.012	46.352	0.001	0.001	0.000	0.000	0.000	0.000
61	A	114	LEU	0	0.036	0.005	45.288	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	115	VAL	0	0.014	0.000	39.774	0.001	0.001	0.000	0.000	0.000	0.000
63	A	116	ALA	0	0.049	0.017	41.464	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	117	PRO	0	0.021	0.020	37.772	0.001	0.001	0.000	0.000	0.000	0.000
65	A	118	ILE	0	0.020	0.016	39.502	0.002	0.002	0.000	0.000	0.000	0.000
66	A	119	PRO	0	-0.075	-0.030	39.005	0.000	0.000	0.000	0.000	0.000	0.000
67	A	120	GLY	0	0.023	0.009	39.777	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	121	ILE	0	-0.040	-0.018	42.223	0.000	0.000	0.000	0.000	0.000	0.000
69	A	122	ALA	0	-0.017	0.015	41.536	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	123	CYS	0	-0.045	-0.031	42.217	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	124	LEU	0	0.002	0.009	44.948	0.002	0.002	0.000	0.000	0.000	0.000
72	A	125	LYS	1	0.955	0.978	48.457	0.023	0.023	0.000	0.000	0.000	0.000
73	A	126	ALA	0	0.029	0.018	50.997	0.001	0.001	0.000	0.000	0.000	0.000
74	A	127	GLU	-1	-0.904	-0.939	53.985	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	128	ALA	0	0.027	0.017	56.725	0.001	0.001	0.000	0.000	0.000	0.000
76	A	129	ASN	0	-0.002	-0.007	58.929	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	130	VAL	0	0.030	0.005	58.681	0.000	0.000	0.000	0.000	0.000	0.000
78	A	131	GLY	0	-0.024	0.001	58.859	0.001	0.001	0.000	0.000	0.000	0.000
79	A	132	ALA	0	-0.095	-0.040	60.357	0.000	0.000	0.000	0.000	0.000	0.000
80	A	133	SER	0	-0.036	-0.039	58.385	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	135	PHE	0	-0.053	-0.037	54.349	0.001	0.001	0.000	0.000	0.000	0.000
82	A	136	SER	0	0.003	0.002	56.592	0.000	0.000	0.000	0.000	0.000	0.000
83	A	137	GLY	0	0.003	-0.011	58.374	0.000	0.000	0.000	0.000	0.000	0.000
84	A	138	VAL	0	-0.052	-0.026	56.677	0.000	0.000	0.000	0.000	0.000	0.000
85	A	139	PRO	0	0.011	0.022	56.090	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	140	LEU	0	-0.016	-0.011	50.358	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	141	ALA	0	0.021	0.006	52.598	0.001	0.001	0.000	0.000	0.000	0.000
88	A	142	SER	0	-0.004	0.001	48.319	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	143	VAL	0	-0.036	-0.002	46.496	0.001	0.001	0.000	0.000	0.000	0.000
90	A	144	GLU	-1	-0.910	-0.982	45.513	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	145	PHE	0	-0.003	0.008	38.165	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	146	PRO	0	-0.023	-0.017	40.906	0.002	0.002	0.000	0.000	0.000	0.000
93	A	147	GLY	0	-0.010	-0.020	41.835	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	148	PHE	0	0.074	0.043	42.609	0.000	0.000	0.000	0.000	0.000	0.000
95	A	149	ASP	-1	-0.887	-0.947	44.745	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	150	GLN	0	-0.081	-0.036	42.473	0.001	0.001	0.000	0.000	0.000	0.000
97	A	151	LEU	0	-0.026	-0.013	37.900	0.001	0.001	0.000	0.000	0.000	0.000
98	A	152	PHE	0	-0.035	-0.011	39.861	0.000	0.000	0.000	0.000	0.000	0.000
99	A	153	GLY	0	0.047	0.052	44.554	0.001	0.001	0.000	0.000	0.000	0.000
100	A	154	THR	0	-0.012	-0.012	47.725	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	155	SER	0	0.019	0.034	51.234	0.000	0.000	0.000	0.000	0.000	0.000
102	A	156	ALA	0	0.085	-0.001	49.155	0.000	0.000	0.000	0.000	0.000	0.000
103	A	157	THR	0	-0.060	-0.051	50.576	0.000	0.000	0.000	0.000	0.000	0.000
104	A	158	ASP	-1	-0.895	-0.917	48.402	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	159	THR	0	-0.063	-0.043	45.518	0.000	0.000	0.000	0.000	0.000	0.000
106	A	160	ALA	0	0.039	0.030	43.049	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	161	ALA	0	0.012	0.000	43.357	0.001	0.001	0.000	0.000	0.000	0.000
108	A	162	ASN	0	-0.043	-0.022	39.951	0.003	0.003	0.000	0.000	0.000	0.000
109	A	163	VAL	0	-0.018	-0.007	36.640	0.000	0.000	0.000	0.000	0.000	0.000
110	A	164	THR	0	-0.004	0.004	38.152	0.000	0.000	0.000	0.000	0.000	0.000
111	A	165	ALA	0	0.014	-0.001	36.054	0.000	0.000	0.000	0.000	0.000	0.000
112	A	166	PHE	0	-0.032	-0.022	34.814	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	167	ARG	1	0.898	0.932	26.549	0.039	0.039	0.000	0.000	0.000	0.000
114	A	168	TYR	0	0.017	-0.005	32.154	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	169	ALA	0	-0.006	0.016	27.527	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	170	SER	0	0.040	-0.011	29.228	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	171	MET	0	-0.030	-0.014	30.976	0.006	0.006	0.000	0.000	0.000	0.000
118	A	172	ALA	0	0.035	0.024	33.629	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	173	ALA	0	-0.018	0.001	35.637	0.004	0.004	0.000	0.000	0.000	0.000
120	A	174	GLY	0	0.028	0.009	38.573	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	175	VAL	0	-0.036	-0.003	40.177	0.003	0.003	0.000	0.000	0.000	0.000
122	A	176	TYR	0	0.002	-0.024	37.327	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	177	PRO	0	-0.027	-0.013	44.049	0.002	0.002	0.000	0.000	0.000	0.000
124	A	178	THR	0	-0.002	-0.011	47.364	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	179	SER	0	-0.034	-0.006	49.529	0.001	0.001	0.000	0.000	0.000	0.000
126	A	180	ASN	0	0.015	0.012	51.992	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	181	LEU	0	0.068	0.004	50.758	0.000	0.000	0.000	0.000	0.000	0.000
128	A	182	MET	0	-0.053	-0.020	54.509	0.000	0.000	0.000	0.000	0.000	0.000
129	A	183	GLN	0	-0.027	-0.014	56.386	0.000	0.000	0.000	0.000	0.000	0.000
130	A	184	PHE	0	0.015	0.015	53.033	0.001	0.001	0.000	0.000	0.000	0.000
131	A	185	ALA	0	0.018	0.003	55.539	0.000	0.000	0.000	0.000	0.000	0.000
132	A	186	GLY	0	0.017	0.016	54.632	0.000	0.000	0.000	0.000	0.000	0.000
133	A	187	SER	0	-0.036	-0.008	51.123	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	188	ILE	0	-0.014	0.013	45.456	0.001	0.001	0.000	0.000	0.000	0.000
135	A	189	GLN	0	-0.006	-0.022	46.897	0.000	0.000	0.000	0.000	0.000	0.000
136	A	190	VAL	0	-0.024	-0.008	41.242	0.001	0.001	0.000	0.000	0.000	0.000
137	A	191	TYR	0	-0.003	-0.005	43.057	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	192	LYS	1	0.873	0.937	36.035	0.059	0.059	0.000	0.000	0.000	0.000
139	A	193	ILE	0	0.000	0.010	42.169	0.000	0.000	0.000	0.000	0.000	0.000
140	A	194	PRO	0	0.019	0.024	41.760	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	195	LEU	0	-0.021	-0.011	42.742	0.002	0.002	0.000	0.000	0.000	0.000
142	A	196	LYS	1	0.921	0.964	39.205	0.033	0.033	0.000	0.000	0.000	0.000
143	A	197	GLN	0	0.058	0.040	44.107	0.001	0.001	0.000	0.000	0.000	0.000
144	A	198	VAL	0	0.018	0.018	46.007	0.000	0.000	0.000	0.000	0.000	0.000
145	A	199	LEU	0	-0.023	-0.015	48.798	0.001	0.001	0.000	0.000	0.000	0.000
146	A	200	ASN	0	0.018	0.019	51.566	0.000	0.000	0.000	0.000	0.000	0.000
147	A	201	SER	0	-0.017	-0.026	54.699	0.001	0.001	0.000	0.000	0.000	0.000
148	A	202	TYR	0	0.031	0.012	58.132	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	203	SER	0	-0.007	-0.004	61.561	0.001	0.001	0.000	0.000	0.000	0.000
150	A	204	GLN	0	0.011	0.002	64.429	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	205	THR	0	-0.017	-0.001	66.900	0.000	0.000	0.000	0.000	0.000	0.000
152	A	206	VAL	0	0.003	0.003	69.137	0.000	0.000	0.000	0.000	0.000	0.000
153	A	501	ALA	0	0.011	0.012	71.623	0.000	0.000	0.000	0.000	0.000	0.000
154	A	207	THR	0	-0.027	-0.016	73.792	0.000	0.000	0.000	0.000	0.000	0.000
155	A	502	VAL	0	0.007	-0.009	76.361	0.000	0.000	0.000	0.000	0.000	0.000
156	A	503	PRO	0	-0.014	0.002	78.094	0.000	0.000	0.000	0.000	0.000	0.000
157	A	504	PRO	0	-0.008	-0.008	75.271	0.000	0.000	0.000	0.000	0.000	0.000
158	A	208	THR	0	0.030	0.022	71.494	0.000	0.000	0.000	0.000	0.000	0.000
159	A	209	ASN	0	-0.009	-0.014	69.385	0.000	0.000	0.000	0.000	0.000	0.000
160	A	210	LEU	0	-0.031	-0.009	65.194	0.000	0.000	0.000	0.000	0.000	0.000
161	A	211	ALA	0	0.022	0.012	62.445	0.000	0.000	0.000	0.000	0.000	0.000
162	A	212	GLN	0	-0.042	-0.026	60.540	0.000	0.000	0.000	0.000	0.000	0.000
163	A	213	ASN	0	0.019	0.000	55.348	0.000	0.000	0.000	0.000	0.000	0.000
164	A	214	THR	0	0.003	0.013	54.829	0.001	0.001	0.000	0.000	0.000	0.000
165	A	215	ILE	0	-0.026	-0.006	48.120	0.000	0.000	0.000	0.000	0.000	0.000
166	A	216	ALA	0	-0.028	-0.022	50.660	0.000	0.000	0.000	0.000	0.000	0.000
167	A	217	ILE	0	-0.028	-0.021	46.517	0.000	0.000	0.000	0.000	0.000	0.000
168	A	218	ASP	-1	-0.843	-0.935	47.692	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	219	GLY	0	0.019	-0.003	47.857	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	220	LEU	0	0.019	0.000	48.917	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	221	GLU	-1	-0.875	-0.943	50.807	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	222	ALA	0	-0.030	-0.013	48.420	0.000	0.000	0.000	0.000	0.000	0.000
173	A	223	LEU	0	-0.032	-0.017	49.487	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	224	ASP	-1	-0.793	-0.865	51.479	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	225	ALA	0	-0.045	-0.023	50.638	0.000	0.000	0.000	0.000	0.000	0.000
176	A	226	LEU	0	0.004	0.000	49.231	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	227	PRO	0	-0.023	0.002	45.855	0.000	0.000	0.000	0.000	0.000	0.000
178	A	228	ASN	0	0.042	0.006	44.793	0.001	0.001	0.000	0.000	0.000	0.000
179	A	229	ASN	0	-0.041	-0.006	41.524	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	230	ASN	0	-0.015	-0.020	43.216	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	231	TYR	0	0.004	0.020	42.077	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	232	SER	0	0.029	0.007	44.170	0.003	0.003	0.000	0.000	0.000	0.000
183	A	233	GLY	0	0.030	0.019	46.872	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	234	SER	0	0.022	0.006	47.873	0.002	0.002	0.000	0.000	0.000	0.000
185	A	235	PHE	0	0.023	0.003	48.236	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	236	ILE	0	-0.051	-0.029	48.323	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	237	GLU	-1	-0.976	-0.976	44.171	-0.044	-0.044	0.000	0.000	0.000	0.000
188	A	238	GLY	0	0.043	-0.017	44.294	0.000	0.000	0.000	0.000	0.000	0.000
189	A	239	CYS	0	-0.064	-0.006	41.543	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	240	TYR	0	0.023	-0.006	31.840	0.003	0.003	0.000	0.000	0.000	0.000
191	A	241	SER	0	-0.036	-0.028	36.580	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	242	GLN	0	0.077	0.028	31.698	0.003	0.003	0.000	0.000	0.000	0.000
193	A	243	SER	0	-0.071	-0.036	34.094	0.000	0.000	0.000	0.000	0.000	0.000
194	A	244	VAL	0	-0.005	-0.019	29.682	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	245	CYS	0	-0.031	0.000	30.349	0.005	0.005	0.000	0.000	0.000	0.000
196	A	246	ASN	0	-0.033	-0.031	32.275	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	247	GLU	-1	-0.829	-0.903	33.239	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	248	PRO	0	-0.081	-0.052	30.961	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	249	GLU	-1	-0.909	-0.959	27.397	-0.055	-0.055	0.000	0.000	0.000	0.000
200	A	250	PHE	0	-0.011	-0.003	27.142	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	251	GLU	-1	-0.898	-0.947	30.270	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	252	PHE	0	-0.081	-0.044	29.802	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	253	HIS	0	-0.002	0.005	34.459	0.004	0.004	0.000	0.000	0.000	0.000
204	A	254	PRO	0	-0.021	-0.002	38.110	0.000	0.000	0.000	0.000	0.000	0.000
205	A	255	ILE	0	-0.030	-0.015	39.380	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	256	MET	0	-0.045	-0.017	42.398	0.002	0.002	0.000	0.000	0.000	0.000
207	A	257	GLU	-1	-0.869	-0.956	45.978	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	258	GLY	0	-0.035	-0.019	48.875	0.000	0.000	0.000	0.000	0.000	0.000
209	A	259	TYR	0	-0.008	0.006	49.647	0.000	0.000	0.000	0.000	0.000	0.000
210	A	260	ALA	0	0.003	-0.010	50.925	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	261	SER	0	-0.027	-0.039	52.943	0.000	0.000	0.000	0.000	0.000	0.000
212	A	262	VAL	0	-0.015	-0.002	49.351	0.000	0.000	0.000	0.000	0.000	0.000
213	A	263	PRO	0	0.027	0.014	51.971	0.000	0.000	0.000	0.000	0.000	0.000
214	A	264	PRO	0	0.005	0.018	53.725	0.000	0.000	0.000	0.000	0.000	0.000
215	A	265	ALA	0	0.026	0.008	55.890	0.000	0.000	0.000	0.000	0.000	0.000
216	A	266	ASN	0	-0.043	-0.039	58.957	0.001	0.001	0.000	0.000	0.000	0.000
217	A	267	VAL	0	0.017	0.041	58.162	0.000	0.000	0.000	0.000	0.000	0.000
218	A	268	THR	0	-0.068	-0.031	60.298	0.000	0.000	0.000	0.000	0.000	0.000
219	A	269	ASN	0	0.053	0.001	57.813	0.000	0.000	0.000	0.000	0.000	0.000
220	A	270	ALA	0	0.057	0.014	58.814	0.000	0.000	0.000	0.000	0.000	0.000
221	A	271	GLN	0	-0.023	-0.003	60.920	0.000	0.000	0.000	0.000	0.000	0.000
222	A	272	ALA	0	0.016	-0.002	55.551	0.000	0.000	0.000	0.000	0.000	0.000
223	A	273	SER	0	-0.063	-0.023	55.647	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	274	MET	0	0.031	0.055	51.546	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	275	PHE	0	-0.013	-0.027	53.668	0.001	0.001	0.000	0.000	0.000	0.000
226	A	276	THR	0	-0.006	0.043	54.044	0.000	0.000	0.000	0.000	0.000	0.000
227	A	277	ASN	0	0.012	-0.001	54.446	0.000	0.000	0.000	0.000	0.000	0.000
228	A	278	LEU	0	0.008	0.010	48.388	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	279	THR	0	-0.018	-0.020	52.319	0.001	0.001	0.000	0.000	0.000	0.000
230	A	280	PHE	0	0.030	0.003	47.401	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	281	SER	0	-0.002	0.003	51.702	0.001	0.001	0.000	0.000	0.000	0.000
232	A	285	GLY	0	0.010	0.023	52.568	0.000	0.000	0.000	0.000	0.000	0.000
233	A	286	ALA	0	0.033	0.021	47.601	0.001	0.001	0.000	0.000	0.000	0.000
234	A	287	ARG	1	0.865	0.920	48.089	0.012	0.012	0.000	0.000	0.000	0.000
235	A	288	TYR	0	-0.051	-0.036	45.611	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	289	THR	0	0.063	0.016	42.796	0.000	0.000	0.000	0.000	0.000	0.000
237	A	290	GLY	0	0.018	0.016	42.522	0.001	0.001	0.000	0.000	0.000	0.000
238	A	291	LEU	0	0.002	-0.012	41.470	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	292	GLY	0	-0.030	-0.012	37.351	0.000	0.000	0.000	0.000	0.000	0.000
240	A	293	ASP	-1	-0.869	-0.924	34.462	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	294	MET	0	-0.052	-0.034	33.084	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	295	ASP	-1	-0.836	-0.907	36.507	-0.042	-0.042	0.000	0.000	0.000	0.000
243	A	296	ALA	0	-0.006	-0.002	38.834	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	297	ILE	0	-0.031	-0.015	37.078	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	298	ALA	0	-0.015	-0.011	41.306	0.002	0.002	0.000	0.000	0.000	0.000
246	A	299	ILE	0	-0.002	-0.006	42.156	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	300	LEU	0	0.033	0.005	45.954	0.002	0.002	0.000	0.000	0.000	0.000
248	A	301	VAL	0	-0.008	0.007	48.752	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	302	THR	0	-0.021	0.005	51.088	0.002	0.002	0.000	0.000	0.000	0.000
250	A	303	THR	0	-0.003	-0.003	54.578	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	304	PRO	0	0.079	0.030	56.641	0.001	0.001	0.000	0.000	0.000	0.000
252	A	305	THR	0	0.045	0.019	60.160	0.000	0.000	0.000	0.000	0.000	0.000
253	A	306	GLY	0	-0.041	-0.024	63.208	0.000	0.000	0.000	0.000	0.000	0.000
254	A	307	ALA	0	-0.016	0.014	57.981	0.000	0.000	0.000	0.000	0.000	0.000
255	A	308	VAL	0	0.007	0.001	56.807	0.000	0.000	0.000	0.000	0.000	0.000
256	A	309	ASN	0	0.004	-0.001	53.009	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	310	THR	0	0.032	-0.001	51.516	0.001	0.001	0.000	0.000	0.000	0.000
258	A	311	ALA	0	-0.013	-0.004	47.070	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	312	VAL	0	-0.006	0.015	43.490	0.002	0.002	0.000	0.000	0.000	0.000
260	A	313	LEU	0	-0.002	0.006	43.652	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	314	LYS	1	0.929	0.955	36.631	0.049	0.049	0.000	0.000	0.000	0.000
262	A	315	VAL	0	0.007	0.016	38.854	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	316	TRP	0	0.018	-0.006	33.665	0.002	0.002	0.000	0.000	0.000	0.000
264	A	317	ALA	0	0.048	0.007	33.867	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	318	CYS	0	-0.055	0.005	27.756	0.005	0.005	0.000	0.000	0.000	0.000
266	A	319	VAL	0	0.015	0.009	31.158	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	320	GLU	-1	-0.782	-0.888	26.088	-0.041	-0.041	0.000	0.000	0.000	0.000
268	A	321	TYR	0	0.039	0.013	30.872	0.001	0.001	0.000	0.000	0.000	0.000
269	A	322	ARG	1	0.926	0.968	32.024	0.009	0.009	0.000	0.000	0.000	0.000
270	A	323	PRO	0	-0.027	-0.005	32.731	0.000	0.000	0.000	0.000	0.000	0.000
271	A	324	ASN	0	0.027	0.013	35.613	0.003	0.003	0.000	0.000	0.000	0.000
272	A	325	PRO	0	-0.009	-0.031	36.944	0.000	0.000	0.000	0.000	0.000	0.000
273	A	326	ASN	0	-0.017	0.000	38.595	0.002	0.002	0.000	0.000	0.000	0.000
274	A	327	SER	0	-0.021	0.000	39.061	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	328	THR	0	0.027	0.001	39.179	0.001	0.001	0.000	0.000	0.000	0.000
276	A	329	LEU	0	0.007	-0.011	36.474	0.000	0.000	0.000	0.000	0.000	0.000
277	A	330	TYR	0	0.032	0.026	33.627	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	331	GLU	-1	-0.977	-0.984	33.349	0.008	0.008	0.000	0.000	0.000	0.000
279	A	332	PHE	0	-0.085	-0.037	31.338	0.000	0.000	0.000	0.000	0.000	0.000
280	A	333	ALA	0	-0.078	-0.041	29.679	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	334	ARG	1	0.909	0.953	23.675	0.026	0.026	0.000	0.000	0.000	0.000
282	A	335	GLU	-1	-0.915	-0.953	21.793	0.018	0.018	0.000	0.000	0.000	0.000
283	A	336	SER	0	-0.014	0.014	23.265	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	337	PRO	0	-0.061	-0.032	19.018	0.006	0.006	0.000	0.000	0.000	0.000
285	A	338	ALA	0	0.007	0.000	16.268	0.002	0.002	0.000	0.000	0.000	0.000
286	A	339	ASN	0	-0.018	-0.026	18.059	-0.026	-0.026	0.000	0.000	0.000	0.000
287	A	340	ASP	-1	-0.741	-0.875	15.103	-0.251	-0.251	0.000	0.000	0.000	0.000
288	A	341	GLU	-1	-0.876	-0.957	16.965	-0.100	-0.100	0.000	0.000	0.000	0.000
289	A	342	TYR	0	-0.051	-0.020	15.236	-0.019	-0.019	0.000	0.000	0.000	0.000
290	A	343	ALA	0	-0.007	-0.013	17.217	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	344	LEU	0	0.022	0.012	18.602	0.009	0.009	0.000	0.000	0.000	0.000
292	A	345	ALA	0	-0.007	0.004	20.001	0.010	0.010	0.000	0.000	0.000	0.000
293	A	346	ALA	0	-0.031	-0.020	19.999	0.007	0.007	0.000	0.000	0.000	0.000
294	A	347	TYR	0	0.028	0.026	21.942	0.012	0.012	0.000	0.000	0.000	0.000
295	A	348	ARG	1	0.960	0.972	24.444	0.082	0.082	0.000	0.000	0.000	0.000
296	A	349	LYS	1	0.946	0.989	23.969	0.156	0.156	0.000	0.000	0.000	0.000
297	A	350	ILE	0	-0.021	-0.021	22.706	0.004	0.004	0.000	0.000	0.000	0.000
298	A	351	ALA	0	0.019	0.004	26.890	0.007	0.007	0.000	0.000	0.000	0.000
299	A	352	ARG	1	0.875	0.953	29.512	0.090	0.090	0.000	0.000	0.000	0.000
300	A	353	ASP	-1	-0.956	-0.989	29.128	-0.100	-0.100	0.000	0.000	0.000	0.000
301	A	354	ILE	0	-0.062	0.001	29.835	0.000	0.000	0.000	0.000	0.000	0.000
302	A	355	PRO	0	-0.005	0.000	32.528	0.004	0.004	0.000	0.000	0.000	0.000
303	A	356	ILE	0	-0.011	0.000	35.791	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	357	ALA	0	-0.007	-0.015	37.713	0.000	0.000	0.000	0.000	0.000	0.000
305	A	358	VAL	0	0.012	0.016	35.175	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	359	ALA	0	0.098	0.054	38.605	0.003	0.003	0.000	0.000	0.000	0.000
307	A	360	CYS	0	-0.103	-0.042	38.778	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	361	LYS	1	0.913	0.931	38.837	0.048	0.048	0.000	0.000	0.000	0.000
309	A	362	ASP	-1	-0.941	-0.952	34.956	-0.070	-0.070	0.000	0.000	0.000	0.000
310	A	363	ASN	-1	-0.856	-0.890	32.412	-0.083	-0.083	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:54:ACE )