FMO DATABASE

FMODB ID: Z2M2N

Calculation Name: 3FBQ-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FBQ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

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	290
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3785874.42391
FMO2-HF: Nuclear repulsion	3672856.784855
FMO2-HF: Total energy	-113017.639055
FMO2-MP2: Total energy	-113349.267714

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:3:ACE )

Summations of interaction energy for fragment #1(A:3: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.
0.758	2.051	0.658	-0.979	-0.973	-0.001

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.003

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	5	ILE	0	0.016	0.025	3.850	-0.153	0.383	0.006	-0.374	-0.168	0.000
4	A	6	VAL	0	-0.009	-0.002	6.106	0.077	0.077	0.000	0.000	0.000	0.000
5	A	7	GLY	0	0.007	0.007	2.458	-0.424	-0.327	0.643	-0.427	-0.314	0.001
6	A	8	ASP	-1	-0.834	-0.927	3.466	0.268	0.882	0.009	-0.168	-0.455	-0.002
7	A	9	ILE	0	-0.003	-0.016	6.175	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.036	0.006	8.510	0.025	0.025	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.932	0.958	10.290	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	12	PHE	0	-0.076	-0.029	9.526	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.007	0.001	11.455	0.016	0.016	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.859	-0.915	14.184	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.043	-0.013	15.698	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.029	0.007	19.123	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.911	0.953	21.686	0.041	0.041	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.020	-0.009	18.315	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.033	0.002	18.618	0.011	0.011	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.022	-0.001	18.493	0.016	0.016	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.004	-0.014	14.128	0.022	0.022	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.954	-0.953	13.891	0.079	0.079	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.034	-0.033	13.454	0.037	0.037	0.000	0.000	0.000	0.000
22	A	24	TYR	0	0.041	0.002	13.257	0.031	0.031	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.911	0.952	4.201	-1.075	-1.029	0.000	-0.010	-0.036	0.000
24	A	26	GLU	-1	-0.991	-0.984	10.021	0.464	0.464	0.000	0.000	0.000	0.000
25	A	27	PHE	0	-0.029	-0.031	11.556	0.002	0.002	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.028	-0.029	10.923	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.090	-0.040	12.056	0.055	0.055	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.892	-0.954	5.307	1.867	1.867	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.002	-0.031	9.350	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.063	0.002	5.228	-0.309	-0.309	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.004	0.024	8.765	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.046	-0.030	11.722	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.850	0.906	13.759	0.035	0.035	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.931	-0.964	16.841	-0.172	-0.172	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.040	0.041	18.798	0.018	0.018	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.031	-0.027	21.672	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.039	0.017	21.422	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.009	0.000	18.278	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	41	LYS	1	1.002	1.012	11.192	0.277	0.277	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.044	0.010	14.368	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.012	-0.015	8.463	0.082	0.082	0.000	0.000	0.000	0.000
42	A	44	ILE	0	0.025	0.011	11.641	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.060	-0.050	6.169	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.795	-0.878	7.504	0.618	0.618	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.002	-0.007	9.984	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.018	0.039	13.700	0.045	0.045	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.031	0.002	16.222	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.804	-0.910	19.970	0.056	0.056	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.040	-0.001	22.336	0.001	0.001	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.730	0.833	24.632	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.005	-0.007	21.962	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.009	0.014	18.472	0.014	0.014	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.009	-0.007	16.007	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.014	-0.006	14.243	0.031	0.031	0.000	0.000	0.000	0.000
55	A	57	THR	0	0.069	0.046	8.779	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	58	TYR	0	-0.023	0.002	10.844	0.026	0.026	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.002	-0.012	8.764	-0.176	-0.176	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.007	0.000	11.060	0.084	0.084	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.931	-0.982	10.502	-0.606	-0.606	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.010	0.011	14.701	0.053	0.053	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.865	-0.922	18.207	-0.191	-0.191	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.115	-0.083	20.690	0.014	0.014	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.897	-0.951	21.520	-0.205	-0.205	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.005	0.001	18.621	0.015	0.015	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.035	-0.014	21.883	0.016	0.016	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.917	-0.933	21.574	-0.203	-0.203	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.903	-0.943	22.077	-0.161	-0.161	0.000	0.000	0.000	0.000
68	A	70	PRO	0	-0.097	-0.047	19.557	0.016	0.016	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.043	0.018	22.391	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.038	-0.017	18.600	0.001	0.001	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.014	0.013	22.649	0.009	0.009	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.071	0.031	24.867	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.010	0.009	24.407	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.043	-0.015	19.260	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.892	-0.937	22.886	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.018	-0.026	24.208	0.007	0.007	0.000	0.000	0.000	0.000
77	A	79	MET	0	-0.047	-0.030	26.296	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.941	-0.976	29.111	0.024	0.024	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.001	0.003	29.166	0.003	0.003	0.000	0.000	0.000	0.000
80	A	82	HIS	0	0.006	0.008	30.916	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.005	0.013	33.520	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.033	-0.041	28.217	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.004	-0.011	28.260	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.045	0.012	24.557	0.005	0.005	0.000	0.000	0.000	0.000
85	A	87	SER	0	0.002	0.003	21.857	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.015	0.010	19.639	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.915	0.985	17.141	0.144	0.144	0.000	0.000	0.000	0.000
88	A	90	MET	0	-0.012	-0.018	15.982	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.016	0.020	13.451	0.029	0.029	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.951	0.997	14.651	0.215	0.215	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.016	-0.006	10.206	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.070	-0.029	13.729	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.882	-0.965	15.735	-0.280	-0.280	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.862	0.940	16.321	0.254	0.254	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.920	0.964	11.399	0.562	0.562	0.000	0.000	0.000	0.000
96	A	98	TYR	0	0.029	-0.024	13.388	0.011	0.011	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.007	0.009	8.591	-0.063	-0.063	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.046	0.008	11.868	0.051	0.051	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.026	0.000	12.807	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.034	-0.021	15.026	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	THR	0	0.024	0.019	17.774	0.018	0.018	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.025	-0.031	20.169	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	THR	0	0.011	0.007	23.338	0.012	0.012	0.000	0.000	0.000	0.000
104	A	106	HIS	0	0.006	0.026	26.016	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	107	HIS	0	-0.027	-0.018	28.777	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.861	-0.919	31.745	0.022	0.022	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.005	-0.014	32.827	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.032	-0.011	33.553	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.849	0.940	27.776	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.908	0.977	27.045	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.869	-0.926	26.444	0.066	0.066	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.898	0.947	24.572	-0.070	-0.070	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.061	0.042	22.630	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.003	-0.017	22.971	0.012	0.012	0.000	0.000	0.000	0.000
115	A	117	PHE	0	0.024	0.009	17.461	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.922	0.938	22.565	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	TRP	0	0.017	0.018	15.186	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	ASN	0	0.009	-0.003	21.276	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.025	-0.012	18.777	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.902	-0.994	23.065	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.020	-0.005	24.533	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	ILE	0	-0.033	0.006	20.364	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.884	-0.948	23.902	-0.081	-0.081	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.048	-0.020	24.154	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.077	0.030	26.138	0.008	0.008	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.873	-0.927	26.633	-0.132	-0.132	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.873	0.901	26.071	0.137	0.137	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.901	0.960	30.022	0.079	0.079	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.889	0.975	26.887	0.119	0.119	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.057	0.029	27.504	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.079	-0.028	23.060	0.005	0.005	0.000	0.000	0.000	0.000
132	A	134	GLN	0	0.002	-0.012	25.884	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.015	0.000	25.750	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	136	HIS	0	0.025	0.017	24.961	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	TRP	0	-0.089	-0.030	18.933	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	ASN	0	0.052	0.025	21.208	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.035	-0.026	14.890	0.011	0.011	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.014	0.002	19.818	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.014	0.002	16.863	0.009	0.009	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.019	-0.009	20.924	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.028	0.020	17.747	0.013	0.013	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.905	0.949	20.361	-0.123	-0.123	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.000	-0.019	20.371	0.012	0.012	0.000	0.000	0.000	0.000
144	A	146	MET	0	-0.035	0.018	18.721	0.006	0.006	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.896	-0.947	21.632	0.076	0.076	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.015	-0.003	24.521	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.945	0.974	26.851	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.855	-0.945	30.245	0.035	0.035	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.788	0.909	32.350	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.005	-0.013	35.623	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	ILE	0	-0.056	-0.022	35.742	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.076	0.037	39.509	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	GLY	0	-0.006	-0.003	41.481	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.053	-0.043	42.340	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	SER	0	0.027	0.007	43.854	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.929	-0.965	45.104	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	LYS	1	1.028	0.991	47.113	0.008	0.008	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.901	-0.931	48.562	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.084	-0.041	49.700	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	ILE	0	-0.011	-0.020	44.794	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.941	1.000	45.240	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.038	0.031	39.896	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.088	-0.071	41.187	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	MET	0	0.014	0.015	36.963	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.805	-0.887	36.927	0.007	0.007	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.848	0.925	32.910	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	169	VAL	0	0.023	0.035	31.259	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.005	-0.017	28.646	0.003	0.003	0.000	0.000	0.000	0.000
169	A	171	MET	0	0.018	0.014	26.630	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	SER	0	0.049	0.031	21.890	0.008	0.008	0.000	0.000	0.000	0.000
171	A	173	PRO	0	-0.006	-0.015	20.058	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.004	0.007	16.400	0.003	0.003	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.030	-0.012	19.409	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.013	-0.009	21.966	0.005	0.005	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.010	0.010	25.271	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.021	-0.007	27.799	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	TYR	0	0.030	0.001	29.387	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	180	TYR	0	0.002	-0.015	32.479	0.002	0.002	0.000	0.000	0.000	0.000
179	A	181	ASN	0	0.000	0.002	36.412	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	GLN	0	-0.030	0.003	38.953	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.902	-0.959	41.344	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.044	0.025	44.782	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.000	0.010	47.340	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	LYS	1	1.008	0.987	51.192	0.004	0.004	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.071	-0.042	53.788	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.108	0.043	49.327	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.806	0.904	47.184	0.007	0.007	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.873	0.951	50.147	0.007	0.007	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.990	-0.983	51.719	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	192	TRP	0	-0.063	-0.027	46.803	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.851	-0.920	46.358	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.075	-0.087	41.032	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.035	0.026	42.042	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.860	-0.909	35.856	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.009	-0.002	37.883	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.832	-0.908	31.987	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.040	-0.014	32.915	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.064	-0.015	31.931	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	201	VAL	0	0.013	-0.004	30.057	0.002	0.002	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.994	1.001	31.145	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.667	-0.817	30.999	0.023	0.023	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.856	-0.921	33.718	0.022	0.022	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.105	-0.042	32.329	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	GLY	0	-0.019	-0.010	33.784	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	ASN	0	-0.111	-0.050	28.758	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.897	-0.958	28.704	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	209	TYR	0	-0.083	-0.051	25.717	0.005	0.005	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.008	-0.016	22.991	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.010	-0.027	24.055	0.009	0.009	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.933	-0.970	20.994	-0.062	-0.062	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.003	0.016	25.005	0.006	0.006	0.000	0.000	0.000	0.000
212	A	214	ASN	0	0.014	-0.005	25.059	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.002	0.007	26.902	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.018	-0.003	30.062	0.004	0.004	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.048	-0.022	33.822	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	GLY	0	0.035	0.021	36.663	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	ASN	0	-0.054	-0.020	40.472	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.819	-0.920	43.634	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	221	PRO	0	0.000	-0.010	42.631	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	TYR	0	-0.017	0.001	42.334	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	223	ASN	0	0.044	0.006	42.572	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	224	ILE	0	-0.041	0.001	36.647	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.860	0.909	36.693	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	226	TRP	0	0.064	0.026	32.765	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.042	-0.018	29.321	0.005	0.005	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.036	0.022	27.610	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.018	-0.010	22.560	0.009	0.009	0.000	0.000	0.000	0.000
228	A	230	PHE	0	0.029	0.015	24.236	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	231	GLN	0	0.056	0.030	21.521	0.002	0.002	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.953	0.985	20.498	-0.089	-0.089	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.006	0.008	22.566	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	234	ASN	0	-0.016	0.001	25.966	0.009	0.009	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.917	-0.980	26.389	0.067	0.067	0.000	0.000	0.000	0.000
234	A	236	ASN	0	-0.059	-0.013	28.909	0.001	0.001	0.000	0.000	0.000	0.000
235	A	237	ALA	0	-0.038	0.002	31.298	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.005	-0.022	32.986	0.003	0.003	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.853	0.899	35.711	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	240	LEU	0	0.017	0.019	31.003	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	ILE	0	-0.050	-0.029	35.052	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	VAL	0	0.018	0.005	34.520	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	THR	0	0.014	0.004	36.062	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	PRO	0	-0.028	-0.014	36.586	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.905	0.957	35.212	0.013	0.013	0.000	0.000	0.000	0.000
244	A	246	VAL	0	0.036	0.019	38.308	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	HIS	0	-0.057	-0.050	35.322	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.008	0.011	40.605	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.972	0.955	38.437	0.027	0.027	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.039	0.031	44.513	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	HIS	0	-0.050	-0.033	40.992	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	THR	0	0.080	0.040	46.004	0.001	0.001	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.033	0.013	47.865	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	GLU	-1	-0.889	-0.940	50.049	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	255	ASN	0	-0.047	-0.031	51.030	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	HIS	0	-0.032	-0.017	46.991	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.008	0.006	48.300	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.031	-0.005	49.875	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	259	VAL	0	-0.022	0.003	52.002	0.001	0.001	0.000	0.000	0.000	0.000
258	A	260	GLU	-1	-0.905	-0.937	54.822	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	261	TYR	0	-0.084	-0.051	53.635	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	VAL	0	0.003	0.009	59.592	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	ASN	0	-0.051	-0.031	62.818	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	GLY	0	0.059	0.048	64.601	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	LYS	1	0.896	0.915	65.635	0.011	0.011	0.000	0.000	0.000	0.000
264	A	266	GLU	-1	-0.968	-0.951	67.824	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	267	LYS	1	1.001	1.004	65.782	0.015	0.015	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.939	0.955	62.472	0.011	0.011	0.000	0.000	0.000	0.000
267	A	269	ILE	0	0.051	0.019	58.346	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.967	-0.996	59.087	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	271	VAL	0	0.060	0.036	54.480	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	PRO	0	-0.173	-0.037	57.203	0.000	0.000	0.000	0.000	0.000	0.000
271	A	273	ASN	0	0.126	-0.005	51.823	0.000	0.000	0.000	0.000	0.000	0.000
272	A	274	LYS	1	0.975	0.977	54.564	0.013	0.013	0.000	0.000	0.000	0.000
273	A	275	GLU	-1	-0.807	-0.930	50.965	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.039	-0.009	49.730	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	277	LYS	1	0.864	0.933	49.513	0.014	0.014	0.000	0.000	0.000	0.000
276	A	278	LYS	1	0.936	0.984	49.590	0.016	0.016	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.856	0.915	44.256	0.025	0.025	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.892	-0.912	44.705	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.008	0.008	38.800	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	VAL	0	-0.024	-0.004	42.741	0.001	0.001	0.000	0.000	0.000	0.000
281	A	283	LEU	0	-0.082	-0.047	40.388	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.880	-0.947	41.936	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	285	ASP	-1	-0.963	-0.997	40.342	0.000	0.000	0.000	0.000	0.000	0.000
284	A	286	ILE	0	0.009	0.024	39.323	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	VAL	0	-0.010	-0.005	39.089	0.001	0.001	0.000	0.000	0.000	0.000
286	A	288	ILE	0	-0.017	0.003	35.508	0.001	0.001	0.000	0.000	0.000	0.000
287	A	289	ASP	-1	-0.896	-0.952	37.389	0.021	0.021	0.000	0.000	0.000	0.000
288	A	290	LEU	0	0.009	0.025	32.092	0.001	0.001	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.968	0.973	35.553	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	292	NME	0	-0.066	-0.027	36.087	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )