FMO DATABASE

FMODB ID: MMK9Z

Calculation Name: 3N2Q-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N2Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q816Y4

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	287
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3782646.278415
FMO2-HF: Nuclear repulsion	3671164.719145
FMO2-HF: Total energy	-111481.55927
FMO2-MP2: Total energy	-111807.906018

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.
0.818	1.716	-0.005	-0.421	-0.472	-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 : 0.009 / 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	56	ALA	0	0.000	0.013	3.845	0.854	1.752	-0.005	-0.421	-0.472	-0.001
4	A	57	PRO	0	0.026	0.013	6.638	-0.047	-0.047	0.000	0.000	0.000	0.000
5	A	58	LEU	0	0.000	0.000	9.934	0.008	0.008	0.000	0.000	0.000	0.000
6	A	59	LYS	1	0.951	0.974	12.402	0.265	0.265	0.000	0.000	0.000	0.000
7	A	60	GLU	-1	-0.872	-0.937	15.729	-0.249	-0.249	0.000	0.000	0.000	0.000
8	A	61	GLN	0	-0.010	0.015	18.249	0.025	0.025	0.000	0.000	0.000	0.000
9	A	62	LYS	1	0.896	0.933	17.108	0.302	0.302	0.000	0.000	0.000	0.000
10	A	63	VAL	0	0.011	0.014	21.835	0.013	0.013	0.000	0.000	0.000	0.000
11	A	64	ILE	0	0.018	0.010	24.954	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	65	ASN	0	0.022	-0.010	25.520	0.013	0.013	0.000	0.000	0.000	0.000
13	A	66	THR	0	0.015	0.003	29.418	0.006	0.006	0.000	0.000	0.000	0.000
14	A	67	ALA	0	0.065	0.039	31.959	0.006	0.006	0.000	0.000	0.000	0.000
15	A	68	ASN	0	0.042	0.033	31.054	0.009	0.009	0.000	0.000	0.000	0.000
16	A	69	ILE	0	0.003	0.005	31.618	0.005	0.005	0.000	0.000	0.000	0.000
17	A	70	LYS	1	0.914	0.958	35.319	0.078	0.078	0.000	0.000	0.000	0.000
18	A	71	THR	0	-0.021	0.015	37.357	0.004	0.004	0.000	0.000	0.000	0.000
19	A	72	ASN	0	-0.031	0.005	38.190	0.001	0.001	0.000	0.000	0.000	0.000
20	A	73	SER	0	0.036	0.011	36.337	0.005	0.005	0.000	0.000	0.000	0.000
21	A	74	LYS	1	0.833	0.922	34.407	0.043	0.043	0.000	0.000	0.000	0.000
22	A	75	LEU	0	-0.016	-0.007	26.865	0.001	0.001	0.000	0.000	0.000	0.000
23	A	76	ASP	-1	-0.801	-0.904	31.652	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	77	LEU	0	-0.008	-0.009	24.048	0.001	0.001	0.000	0.000	0.000	0.000
25	A	78	ALA	0	0.035	0.023	28.145	0.000	0.000	0.000	0.000	0.000	0.000
26	A	79	GLU	-1	-0.844	-0.924	29.095	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	80	TYR	0	-0.052	-0.019	29.244	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	81	GLU	-1	-0.860	-0.948	24.138	-0.110	-0.110	0.000	0.000	0.000	0.000
29	A	82	ASN	0	0.006	-0.010	28.223	0.004	0.004	0.000	0.000	0.000	0.000
30	A	83	GLY	0	-0.010	-0.002	30.364	0.004	0.004	0.000	0.000	0.000	0.000
31	A	84	LEU	0	-0.032	-0.013	29.635	0.004	0.004	0.000	0.000	0.000	0.000
32	A	85	ILE	0	0.036	0.021	26.700	0.002	0.002	0.000	0.000	0.000	0.000
33	A	86	ASN	0	-0.048	-0.029	31.156	0.006	0.006	0.000	0.000	0.000	0.000
34	A	87	ILE	0	0.044	0.020	34.645	0.003	0.003	0.000	0.000	0.000	0.000
35	A	88	ALA	0	0.039	0.024	32.463	0.003	0.003	0.000	0.000	0.000	0.000
36	A	89	THR	0	-0.052	-0.033	33.272	0.004	0.004	0.000	0.000	0.000	0.000
37	A	90	GLN	0	-0.112	-0.066	35.647	0.003	0.003	0.000	0.000	0.000	0.000
38	A	91	GLN	0	0.067	0.080	37.222	0.001	0.001	0.000	0.000	0.000	0.000
39	A	92	PHE	0	-0.045	-0.035	32.660	0.001	0.001	0.000	0.000	0.000	0.000
40	A	93	ASP	-1	-0.845	-0.918	36.566	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	94	THR	0	-0.090	-0.083	30.565	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	95	GLU	-1	-0.931	-0.943	31.255	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	96	SER	0	-0.116	-0.065	30.526	0.000	0.000	0.000	0.000	0.000	0.000
44	A	97	HIS	0	-0.003	0.021	28.776	0.000	0.000	0.000	0.000	0.000	0.000
45	A	98	VAL	0	0.004	0.003	22.406	0.000	0.000	0.000	0.000	0.000	0.000
46	A	99	LEU	0	-0.022	-0.005	23.811	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	100	GLN	0	-0.040	-0.019	20.216	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	101	LEU	0	-0.003	-0.010	20.346	0.007	0.007	0.000	0.000	0.000	0.000
49	A	102	ASN	0	-0.025	-0.024	21.668	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	103	GLN	0	-0.036	0.004	20.044	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	104	TYR	0	-0.047	-0.040	24.053	0.000	0.000	0.000	0.000	0.000	0.000
52	A	105	ILE	0	-0.034	-0.017	27.185	0.005	0.005	0.000	0.000	0.000	0.000
53	A	106	PRO	0	-0.020	-0.009	25.913	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	107	GLU	-1	-0.880	-0.946	21.585	-0.219	-0.219	0.000	0.000	0.000	0.000
55	A	108	LYS	1	0.942	0.957	24.347	0.168	0.168	0.000	0.000	0.000	0.000
56	A	109	LEU	0	0.066	0.047	27.784	0.006	0.006	0.000	0.000	0.000	0.000
57	A	110	ILE	0	0.019	0.015	26.397	0.007	0.007	0.000	0.000	0.000	0.000
58	A	111	ASP	-1	-0.895	-0.964	26.784	-0.142	-0.142	0.000	0.000	0.000	0.000
59	A	112	GLU	-1	-1.042	-1.022	29.406	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	113	LEU	0	-0.006	-0.014	32.682	0.006	0.006	0.000	0.000	0.000	0.000
61	A	114	VAL	0	-0.044	-0.007	30.939	0.005	0.005	0.000	0.000	0.000	0.000
62	A	115	ALA	0	-0.067	-0.043	30.054	0.004	0.004	0.000	0.000	0.000	0.000
63	A	116	LYS	1	0.903	0.954	30.767	0.108	0.108	0.000	0.000	0.000	0.000
64	A	117	VAL	0	0.006	0.027	34.696	0.005	0.005	0.000	0.000	0.000	0.000
65	A	118	GLU	-1	-0.903	-0.960	37.573	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	119	ALA	0	-0.070	-0.037	39.911	0.000	0.000	0.000	0.000	0.000	0.000
67	A	120	PRO	0	-0.035	-0.005	36.940	0.002	0.002	0.000	0.000	0.000	0.000
68	A	121	VAL	0	0.021	0.007	39.189	0.002	0.002	0.000	0.000	0.000	0.000
69	A	122	LEU	0	0.011	0.005	34.226	0.001	0.001	0.000	0.000	0.000	0.000
70	A	123	THR	0	-0.066	-0.087	33.969	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	124	ASN	0	0.009	-0.012	28.750	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	125	ILE	0	0.016	0.020	29.538	0.008	0.008	0.000	0.000	0.000	0.000
73	A	126	ILE	0	-0.052	-0.004	26.762	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	127	GLU	-1	-0.738	-0.872	26.411	-0.101	-0.101	0.000	0.000	0.000	0.000
75	A	128	GLN	0	-0.010	-0.004	25.724	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	129	ASP	-1	-0.777	-0.906	25.460	-0.093	-0.093	0.000	0.000	0.000	0.000
77	A	130	TYR	0	0.037	0.011	26.123	0.000	0.000	0.000	0.000	0.000	0.000
78	A	131	PHE	0	-0.003	-0.006	24.871	0.004	0.004	0.000	0.000	0.000	0.000
79	A	132	GLY	0	0.123	0.048	28.246	0.003	0.003	0.000	0.000	0.000	0.000
80	A	133	LYS	1	0.938	0.970	30.433	0.014	0.014	0.000	0.000	0.000	0.000
81	A	134	GLN	0	-0.028	-0.016	33.201	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	135	ASN	0	0.012	0.002	35.207	0.001	0.001	0.000	0.000	0.000	0.000
83	A	136	SER	0	0.008	0.010	32.917	0.001	0.001	0.000	0.000	0.000	0.000
84	A	137	ASN	0	-0.083	-0.035	34.146	0.002	0.002	0.000	0.000	0.000	0.000
85	A	138	GLU	-1	-0.949	-0.990	28.649	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	139	LEU	0	-0.063	-0.012	25.466	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	140	SER	0	0.047	0.031	27.679	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	141	LEU	0	-0.029	-0.007	28.495	0.000	0.000	0.000	0.000	0.000	0.000
89	A	142	SER	0	-0.009	-0.007	30.180	0.006	0.006	0.000	0.000	0.000	0.000
90	A	143	GLY	0	-0.011	-0.019	31.788	0.003	0.003	0.000	0.000	0.000	0.000
91	A	144	VAL	0	-0.017	0.012	30.000	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	145	MET	0	-0.010	0.008	30.596	0.006	0.006	0.000	0.000	0.000	0.000
93	A	146	ILE	0	0.024	0.009	30.452	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	147	GLY	0	0.036	0.031	31.135	0.006	0.006	0.000	0.000	0.000	0.000
95	A	148	LEU	0	-0.024	-0.011	32.051	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	149	ALA	0	0.008	0.017	32.910	0.005	0.005	0.000	0.000	0.000	0.000
97	A	150	MET	0	-0.018	0.000	34.888	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	151	SER	0	0.025	0.004	38.478	0.003	0.003	0.000	0.000	0.000	0.000
99	A	152	SER	0	0.021	-0.027	39.470	0.003	0.003	0.000	0.000	0.000	0.000
100	A	153	SER	0	-0.065	-0.025	41.545	0.002	0.002	0.000	0.000	0.000	0.000
101	A	154	VAL	0	-0.004	0.023	42.726	0.002	0.002	0.000	0.000	0.000	0.000
102	A	155	SER	0	0.059	0.035	45.490	0.000	0.000	0.000	0.000	0.000	0.000
103	A	156	ASN	0	0.056	-0.001	45.353	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	157	GLU	-1	-0.885	-0.939	45.983	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	158	GLU	-1	-0.887	-0.942	46.446	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	159	ALA	0	-0.016	-0.012	42.008	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	160	MET	0	0.017	-0.005	42.613	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	161	SER	0	-0.058	-0.012	44.679	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	162	LYS	1	0.926	0.951	40.167	0.054	0.054	0.000	0.000	0.000	0.000
110	A	163	GLY	0	0.034	0.004	40.080	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	164	THR	0	-0.024	-0.001	40.607	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	165	GLU	-1	-0.939	-0.970	41.335	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	166	VAL	0	0.030	0.004	36.097	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	167	ALA	0	0.033	0.016	37.551	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	168	LYS	1	0.942	0.972	38.393	0.044	0.044	0.000	0.000	0.000	0.000
116	A	169	GLN	0	0.012	0.009	37.085	0.000	0.000	0.000	0.000	0.000	0.000
117	A	170	LEU	0	0.012	0.008	32.215	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	171	ILE	0	-0.007	0.018	34.736	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	172	GLU	-1	-0.883	-0.918	36.769	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	173	ALA	0	-0.052	-0.034	32.589	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	174	ILE	0	0.021	-0.007	31.051	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	175	ASN	0	-0.065	-0.059	32.723	0.004	0.004	0.000	0.000	0.000	0.000
123	A	176	LYS	1	0.844	0.924	33.806	0.068	0.068	0.000	0.000	0.000	0.000
124	A	177	ASN	0	-0.019	0.008	26.570	0.002	0.002	0.000	0.000	0.000	0.000
125	A	178	ASP	-1	-0.847	-0.936	30.535	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	179	LYS	1	0.875	0.940	22.882	0.101	0.101	0.000	0.000	0.000	0.000
127	A	180	TYR	0	-0.019	0.009	28.744	0.003	0.003	0.000	0.000	0.000	0.000
128	A	181	ASN	0	-0.021	-0.008	30.884	0.001	0.001	0.000	0.000	0.000	0.000
129	A	182	LYS	1	0.920	0.951	33.370	0.057	0.057	0.000	0.000	0.000	0.000
130	A	183	SER	0	0.001	-0.006	33.413	0.005	0.005	0.000	0.000	0.000	0.000
131	A	184	PRO	0	-0.010	0.014	35.530	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	185	ILE	0	0.007	0.019	34.263	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	186	THR	0	-0.024	-0.050	35.246	0.004	0.004	0.000	0.000	0.000	0.000
134	A	187	PHE	0	0.005	0.003	35.208	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	188	ALA	0	0.057	0.022	35.704	0.005	0.005	0.000	0.000	0.000	0.000
136	A	189	ILE	0	-0.032	-0.012	36.426	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	190	PHE	0	0.000	0.000	34.169	0.003	0.003	0.000	0.000	0.000	0.000
138	A	191	LYS	1	0.834	0.918	36.944	0.043	0.043	0.000	0.000	0.000	0.000
139	A	192	GLN	0	-0.013	0.000	34.249	0.002	0.002	0.000	0.000	0.000	0.000
140	A	193	GLU	-1	-0.847	-0.919	38.273	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	194	SER	0	0.034	-0.008	38.567	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	195	THR	0	-0.012	-0.030	36.188	0.002	0.002	0.000	0.000	0.000	0.000
143	A	196	SER	0	-0.025	0.001	38.748	0.000	0.000	0.000	0.000	0.000	0.000
144	A	197	SER	0	-0.023	0.010	41.307	0.004	0.004	0.000	0.000	0.000	0.000
145	A	198	LEU	0	0.032	-0.006	40.574	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	199	LYS	1	0.891	0.952	40.536	0.030	0.030	0.000	0.000	0.000	0.000
147	A	200	ASN	0	-0.010	0.006	36.171	0.001	0.001	0.000	0.000	0.000	0.000
148	A	201	GLY	0	0.018	0.009	36.898	0.002	0.002	0.000	0.000	0.000	0.000
149	A	202	THR	0	-0.003	-0.011	37.376	0.000	0.000	0.000	0.000	0.000	0.000
150	A	203	TYR	0	-0.050	-0.031	32.258	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	204	ILE	0	-0.046	-0.019	38.935	0.003	0.003	0.000	0.000	0.000	0.000
152	A	205	ALA	0	0.001	0.000	41.212	0.002	0.002	0.000	0.000	0.000	0.000
153	A	206	SER	0	-0.003	-0.003	39.628	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	207	ALA	0	0.066	0.037	40.290	0.003	0.003	0.000	0.000	0.000	0.000
155	A	208	THR	0	-0.026	-0.010	39.972	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	209	VAL	0	0.020	0.016	39.277	0.002	0.002	0.000	0.000	0.000	0.000
157	A	210	GLN	0	0.022	-0.001	39.941	0.000	0.000	0.000	0.000	0.000	0.000
158	A	211	LYS	1	0.971	0.978	37.785	0.033	0.033	0.000	0.000	0.000	0.000
159	A	212	ASN	0	-0.073	-0.035	39.529	0.001	0.001	0.000	0.000	0.000	0.000
160	A	213	ASP	-1	-0.881	-0.936	41.042	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	214	THR	0	-0.023	-0.022	40.484	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	215	ASN	0	-0.029	-0.007	42.412	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	216	LEU	0	-0.011	-0.004	40.919	0.000	0.000	0.000	0.000	0.000	0.000
164	A	217	GLY	0	-0.012	0.008	43.876	0.002	0.002	0.000	0.000	0.000	0.000
165	A	218	ASN	0	-0.027	-0.029	45.688	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	219	TRP	0	-0.004	-0.008	40.137	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	220	SER	0	-0.024	-0.007	44.490	0.003	0.003	0.000	0.000	0.000	0.000
168	A	221	THR	0	0.017	-0.002	44.306	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	222	ILE	0	-0.047	-0.019	40.053	0.000	0.000	0.000	0.000	0.000	0.000
170	A	223	ASP	-1	-0.905	-0.941	42.530	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	224	GLU	-1	-0.920	-0.972	42.600	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	225	LYS	1	0.818	0.920	44.840	0.018	0.018	0.000	0.000	0.000	0.000
173	A	226	SER	0	0.013	-0.017	47.233	0.000	0.000	0.000	0.000	0.000	0.000
174	A	227	TYR	0	0.051	0.036	48.797	0.001	0.001	0.000	0.000	0.000	0.000
175	A	228	SER	0	-0.004	-0.016	51.666	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	229	TYR	0	-0.074	-0.015	53.139	0.001	0.001	0.000	0.000	0.000	0.000
177	A	230	PRO	0	0.020	-0.026	55.042	0.000	0.000	0.000	0.000	0.000	0.000
178	A	231	SER	0	-0.018	-0.026	56.046	0.000	0.000	0.000	0.000	0.000	0.000
179	A	232	ASP	-1	-0.878	-0.945	57.837	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	233	GLU	-1	-0.899	-0.945	55.298	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	234	PHE	0	-0.017	-0.017	49.517	0.000	0.000	0.000	0.000	0.000	0.000
182	A	235	THR	0	-0.053	-0.025	53.735	0.000	0.000	0.000	0.000	0.000	0.000
183	A	236	GLN	0	0.003	-0.007	55.405	0.000	0.000	0.000	0.000	0.000	0.000
184	A	237	ALA	0	-0.034	0.006	51.804	0.000	0.000	0.000	0.000	0.000	0.000
185	A	238	HIS	1	0.863	0.939	46.921	0.015	0.015	0.000	0.000	0.000	0.000
186	A	239	GLY	0	0.099	0.058	51.075	0.000	0.000	0.000	0.000	0.000	0.000
187	A	240	GLU	-1	-0.926	-0.973	49.137	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	241	ASP	-1	-0.802	-0.899	46.279	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	242	ASN	0	0.005	-0.001	48.988	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	243	THR	0	-0.055	-0.033	52.272	0.000	0.000	0.000	0.000	0.000	0.000
191	A	244	LYS	1	0.935	0.985	43.919	0.011	0.011	0.000	0.000	0.000	0.000
192	A	245	ILE	0	0.043	0.026	49.077	0.000	0.000	0.000	0.000	0.000	0.000
193	A	246	ASN	0	-0.005	0.023	51.117	0.000	0.000	0.000	0.000	0.000	0.000
194	A	247	ASN	0	-0.051	-0.030	50.893	0.001	0.001	0.000	0.000	0.000	0.000
195	A	248	PHE	0	0.029	0.014	48.700	0.000	0.000	0.000	0.000	0.000	0.000
196	A	249	ALA	0	0.003	-0.002	51.207	0.000	0.000	0.000	0.000	0.000	0.000
197	A	250	LYS	1	0.861	0.920	54.555	0.007	0.007	0.000	0.000	0.000	0.000
198	A	251	GLU	-1	-0.926	-0.956	50.723	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	252	ILE	0	0.023	0.003	52.444	0.000	0.000	0.000	0.000	0.000	0.000
200	A	253	LYS	1	0.918	0.979	54.879	0.007	0.007	0.000	0.000	0.000	0.000
201	A	254	GLY	0	-0.048	-0.028	57.047	0.000	0.000	0.000	0.000	0.000	0.000
202	A	255	PHE	0	0.007	0.003	56.537	0.000	0.000	0.000	0.000	0.000	0.000
203	A	256	SER	0	-0.118	0.003	58.441	0.000	0.000	0.000	0.000	0.000	0.000
204	A	257	ASN	0	0.100	0.003	61.282	0.000	0.000	0.000	0.000	0.000	0.000
205	A	258	GLY	0	-0.044	-0.021	61.862	0.001	0.001	0.000	0.000	0.000	0.000
206	A	259	ASP	-1	-0.881	-0.942	63.030	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	260	PHE	0	-0.048	-0.043	59.939	0.000	0.000	0.000	0.000	0.000	0.000
208	A	261	ILE	0	0.023	0.012	57.509	0.000	0.000	0.000	0.000	0.000	0.000
209	A	262	PRO	0	-0.046	-0.015	58.477	0.000	0.000	0.000	0.000	0.000	0.000
210	A	263	VAL	0	0.030	0.026	53.920	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	264	ASN	0	-0.013	-0.010	55.346	0.000	0.000	0.000	0.000	0.000	0.000
212	A	265	ALA	0	0.003	-0.011	50.380	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	266	LYS	1	0.884	0.957	49.479	0.021	0.021	0.000	0.000	0.000	0.000
214	A	267	VAL	0	0.015	0.002	46.641	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	268	SER	0	0.023	0.021	43.964	0.001	0.001	0.000	0.000	0.000	0.000
216	A	269	TYR	0	-0.079	-0.056	43.272	0.000	0.000	0.000	0.000	0.000	0.000
217	A	270	LYS	1	0.988	0.996	38.576	0.036	0.036	0.000	0.000	0.000	0.000
218	A	271	LYS	1	0.935	0.969	37.844	0.028	0.028	0.000	0.000	0.000	0.000
219	A	272	ASP	-1	-0.839	-0.925	40.846	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	273	GLN	0	0.000	0.029	38.363	0.000	0.000	0.000	0.000	0.000	0.000
221	A	274	MET	0	-0.049	-0.029	41.846	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	275	ASP	-1	-0.833	-0.909	38.442	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	276	THR	0	-0.002	-0.015	40.010	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	277	LEU	0	-0.003	0.006	42.510	0.002	0.002	0.000	0.000	0.000	0.000
225	A	278	ASN	0	0.003	0.003	45.418	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	279	MET	0	0.007	-0.011	47.493	0.001	0.001	0.000	0.000	0.000	0.000
227	A	280	ASN	0	-0.048	-0.020	50.338	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	281	ILE	0	0.077	0.051	53.309	0.001	0.001	0.000	0.000	0.000	0.000
229	A	282	VAL	0	-0.028	-0.015	55.921	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	283	ILE	0	0.016	0.018	57.502	0.001	0.001	0.000	0.000	0.000	0.000
231	A	284	LYS	1	0.892	0.932	60.568	0.012	0.012	0.000	0.000	0.000	0.000
232	A	285	TYR	0	0.007	-0.004	57.049	0.000	0.000	0.000	0.000	0.000	0.000
233	A	286	ASN	0	0.010	0.008	60.875	0.000	0.000	0.000	0.000	0.000	0.000
234	A	287	GLY	0	0.066	0.043	60.129	0.000	0.000	0.000	0.000	0.000	0.000
235	A	288	LYS	1	0.956	0.968	50.452	0.019	0.019	0.000	0.000	0.000	0.000
236	A	289	THR	0	0.015	-0.001	55.116	0.000	0.000	0.000	0.000	0.000	0.000
237	A	290	GLU	-1	-0.879	-0.939	55.799	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	291	LEU	0	0.013	0.008	53.262	0.000	0.000	0.000	0.000	0.000	0.000
239	A	292	MET	0	-0.019	-0.003	49.318	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	293	ALA	0	0.012	0.018	51.331	0.000	0.000	0.000	0.000	0.000	0.000
241	A	294	LEU	0	0.019	0.021	52.750	0.000	0.000	0.000	0.000	0.000	0.000
242	A	295	THR	0	-0.058	-0.051	48.485	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	296	GLN	0	-0.001	-0.011	47.887	0.000	0.000	0.000	0.000	0.000	0.000
244	A	297	LEU	0	0.005	0.010	48.422	0.000	0.000	0.000	0.000	0.000	0.000
245	A	298	ALA	0	-0.002	-0.002	49.532	0.000	0.000	0.000	0.000	0.000	0.000
246	A	299	ALA	0	-0.002	-0.009	44.382	0.000	0.000	0.000	0.000	0.000	0.000
247	A	300	GLN	0	-0.048	-0.016	43.663	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	301	GLY	0	0.069	0.040	45.626	0.001	0.001	0.000	0.000	0.000	0.000
249	A	302	MET	0	-0.070	-0.047	43.587	0.000	0.000	0.000	0.000	0.000	0.000
250	A	303	LEU	0	-0.013	-0.019	39.241	0.000	0.000	0.000	0.000	0.000	0.000
251	A	304	ASP	-1	-0.892	-0.934	42.525	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	305	LYS	1	0.872	0.933	45.081	0.007	0.007	0.000	0.000	0.000	0.000
253	A	306	LEU	0	-0.043	-0.013	43.999	0.000	0.000	0.000	0.000	0.000	0.000
254	A	307	PRO	0	-0.012	0.011	40.509	0.001	0.001	0.000	0.000	0.000	0.000
255	A	308	LYS	1	0.871	0.906	32.780	0.019	0.019	0.000	0.000	0.000	0.000
256	A	309	ASP	-1	-0.853	-0.916	35.383	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	310	ALA	0	0.033	0.036	36.473	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	311	LYS	1	0.857	0.937	38.521	0.035	0.035	0.000	0.000	0.000	0.000
259	A	312	VAL	0	0.004	-0.003	39.734	0.001	0.001	0.000	0.000	0.000	0.000
260	A	313	GLN	0	-0.030	-0.019	42.514	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	314	LEU	0	0.000	0.010	45.002	0.001	0.001	0.000	0.000	0.000	0.000
262	A	315	GLN	0	-0.081	-0.045	48.353	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	316	ILE	0	0.042	0.010	50.617	0.001	0.001	0.000	0.000	0.000	0.000
264	A	317	LYS	1	0.921	0.952	53.491	0.019	0.019	0.000	0.000	0.000	0.000
265	A	318	SER	0	-0.004	-0.005	56.417	0.001	0.001	0.000	0.000	0.000	0.000
266	A	319	GLU	-1	-0.872	-0.931	59.870	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	320	SER	0	-0.031	-0.018	60.666	0.000	0.000	0.000	0.000	0.000	0.000
268	A	321	LYS	1	0.946	0.984	57.322	0.017	0.017	0.000	0.000	0.000	0.000
269	A	322	ILE	0	-0.046	-0.027	51.148	0.001	0.001	0.000	0.000	0.000	0.000
270	A	323	GLU	-1	-0.814	-0.913	53.404	-0.019	-0.019	0.000	0.000	0.000	0.000
271	A	324	ALA	0	0.016	-0.001	49.758	0.000	0.000	0.000	0.000	0.000	0.000
272	A	325	VAL	0	-0.049	-0.018	45.704	0.000	0.000	0.000	0.000	0.000	0.000
273	A	326	ILE	0	-0.025	0.000	44.244	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	327	ILE	0	0.011	0.000	39.557	0.000	0.000	0.000	0.000	0.000	0.000
275	A	328	LYS	1	0.860	0.951	37.345	0.024	0.024	0.000	0.000	0.000	0.000
276	A	329	GLU	-1	-0.896	-0.966	34.863	-0.044	-0.044	0.000	0.000	0.000	0.000
277	A	330	LYS	1	0.851	0.926	33.906	0.040	0.040	0.000	0.000	0.000	0.000
278	A	331	ASN	0	0.051	0.029	30.992	0.007	0.007	0.000	0.000	0.000	0.000
279	A	332	SER	0	-0.031	-0.011	32.349	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	333	ASP	-1	-0.865	-0.939	31.484	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	334	LYS	1	0.937	0.967	34.614	0.020	0.020	0.000	0.000	0.000	0.000
282	A	335	PRO	0	-0.030	0.000	37.658	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	336	PHE	0	-0.014	0.001	38.046	0.001	0.001	0.000	0.000	0.000	0.000
284	A	337	VAL	0	0.022	-0.004	41.303	0.000	0.000	0.000	0.000	0.000	0.000
285	A	338	SER	0	-0.025	-0.003	43.606	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	339	PHE	0	-0.051	-0.053	45.949	0.001	0.001	0.000	0.000	0.000	0.000
287	A	340	LEU	-1	-0.922	-0.938	49.199	-0.024	-0.024	0.000	0.000	0.000	0.000

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