FMO DATABASE

FMODB ID: 63QNZ

Calculation Name: 3BLC-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3BLC

Chain ID: A

ChEMBL ID:

UniProt ID: P25714

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:

Apendix: None

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
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	284
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3713443.573708
FMO2-HF: Nuclear repulsion	3607307.165482
FMO2-HF: Total energy	-106136.408226
FMO2-MP2: Total energy	-106450.982458

3D Structure Molmil

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:56:ACE )

Summations of interaction energy for fragment #1(A:56: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.
0.648	2.073	0.202	-0.676	-0.952	-0.002

Interaction energy analysis for fragmet #1(A:56:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / 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	58	GLY	0	-0.004	-0.003	3.841	1.027	1.913	-0.005	-0.377	-0.504	-0.001
4	A	59	LYS	1	0.923	0.973	6.346	0.338	0.338	0.000	0.000	0.000	0.000
5	A	60	LEU	0	0.031	0.016	9.866	0.082	0.082	0.000	0.000	0.000	0.000
6	A	61	ILE	0	-0.029	0.007	12.510	0.015	0.015	0.000	0.000	0.000	0.000
7	A	62	SER	0	0.013	-0.004	15.715	0.017	0.017	0.000	0.000	0.000	0.000
8	A	63	VAL	0	-0.006	-0.014	18.872	0.009	0.009	0.000	0.000	0.000	0.000
9	A	64	LYS	1	0.951	0.982	21.455	0.118	0.118	0.000	0.000	0.000	0.000
10	A	65	THR	0	0.015	0.000	25.002	0.004	0.004	0.000	0.000	0.000	0.000
11	A	66	ASP	-1	-0.820	-0.915	28.307	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	67	VAL	0	-0.016	-0.008	29.398	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	68	LEU	0	-0.023	-0.009	24.782	0.001	0.001	0.000	0.000	0.000	0.000
14	A	69	ASP	-1	-0.880	-0.931	23.384	-0.091	-0.091	0.000	0.000	0.000	0.000
15	A	70	LEU	0	-0.015	-0.020	19.461	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	71	THR	0	-0.013	-0.001	14.481	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	72	ILE	0	-0.022	-0.008	13.473	0.019	0.019	0.000	0.000	0.000	0.000
18	A	73	ASN	0	0.022	0.015	6.842	-0.076	-0.076	0.000	0.000	0.000	0.000
19	A	74	THR	0	0.022	0.036	8.380	0.095	0.095	0.000	0.000	0.000	0.000
20	A	75	ARG	1	0.827	0.905	3.169	-0.732	-0.193	0.207	-0.299	-0.448	-0.001
21	A	76	GLY	0	-0.006	0.008	7.151	0.066	0.066	0.000	0.000	0.000	0.000
22	A	77	GLY	0	0.034	-0.011	9.862	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	78	ASP	-1	-0.805	-0.886	11.409	0.151	0.151	0.000	0.000	0.000	0.000
24	A	79	VAL	0	0.015	-0.003	13.180	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	80	GLU	-1	-0.903	-0.966	10.223	-0.281	-0.281	0.000	0.000	0.000	0.000
26	A	81	GLN	0	0.002	0.013	14.925	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	82	ALA	0	-0.029	-0.011	18.380	0.000	0.000	0.000	0.000	0.000	0.000
28	A	83	LEU	0	-0.005	0.007	21.804	0.007	0.007	0.000	0.000	0.000	0.000
29	A	84	LEU	0	0.011	-0.012	24.850	0.004	0.004	0.000	0.000	0.000	0.000
30	A	85	PRO	0	0.011	0.000	27.723	0.003	0.003	0.000	0.000	0.000	0.000
31	A	86	ALA	0	-0.039	0.000	30.666	0.002	0.002	0.000	0.000	0.000	0.000
32	A	87	TYR	0	-0.022	-0.021	31.939	0.005	0.005	0.000	0.000	0.000	0.000
33	A	88	PRO	0	0.024	0.028	32.030	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	89	LYS	1	0.917	0.948	26.130	0.078	0.078	0.000	0.000	0.000	0.000
35	A	90	GLU	-1	-0.881	-0.954	31.479	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	91	LEU	0	-0.011	-0.019	34.652	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	92	ASN	0	-0.013	-0.016	38.323	0.000	0.000	0.000	0.000	0.000	0.000
38	A	93	SER	0	-0.025	0.019	32.647	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	94	THR	0	0.006	-0.003	32.944	0.002	0.002	0.000	0.000	0.000	0.000
40	A	95	GLN	0	-0.039	-0.021	27.479	0.000	0.000	0.000	0.000	0.000	0.000
41	A	96	PRO	0	0.058	0.050	27.190	0.005	0.005	0.000	0.000	0.000	0.000
42	A	97	PHE	0	-0.020	-0.012	28.285	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	98	GLN	0	-0.023	-0.011	21.666	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	99	LEU	0	-0.032	0.004	24.576	0.005	0.005	0.000	0.000	0.000	0.000
45	A	100	LEU	0	-0.027	0.000	19.323	0.004	0.004	0.000	0.000	0.000	0.000
46	A	101	GLU	-1	-0.859	-0.940	19.170	-0.097	-0.097	0.000	0.000	0.000	0.000
47	A	102	THR	0	0.010	-0.023	12.754	0.024	0.024	0.000	0.000	0.000	0.000
48	A	103	SER	0	-0.025	-0.012	16.259	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	104	PRO	0	-0.028	-0.029	16.703	0.016	0.016	0.000	0.000	0.000	0.000
50	A	105	GLN	0	-0.041	-0.024	17.701	0.025	0.025	0.000	0.000	0.000	0.000
51	A	106	PHE	0	0.006	0.019	19.700	0.017	0.017	0.000	0.000	0.000	0.000
52	A	107	ILE	0	-0.014	-0.003	15.090	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	108	TYR	0	0.025	-0.002	18.167	0.022	0.022	0.000	0.000	0.000	0.000
54	A	109	GLN	0	0.000	-0.005	12.402	0.039	0.039	0.000	0.000	0.000	0.000
55	A	110	ALA	0	0.047	0.032	17.276	0.019	0.019	0.000	0.000	0.000	0.000
56	A	111	GLN	0	-0.024	-0.019	12.025	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	112	SER	0	0.006	-0.010	14.541	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	113	GLY	0	-0.018	-0.010	14.239	0.012	0.012	0.000	0.000	0.000	0.000
59	A	114	LEU	0	-0.017	-0.012	15.078	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	115	THR	0	0.028	0.003	15.561	0.032	0.032	0.000	0.000	0.000	0.000
61	A	116	GLY	0	0.030	0.009	17.363	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	117	ARG	1	0.936	0.949	18.856	-0.116	-0.116	0.000	0.000	0.000	0.000
63	A	118	ASP	-1	-0.766	-0.867	19.121	0.185	0.185	0.000	0.000	0.000	0.000
64	A	119	GLY	0	-0.026	0.011	17.106	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	120	PRO	0	0.060	0.023	12.662	0.036	0.036	0.000	0.000	0.000	0.000
66	A	121	ASP	-1	-0.817	-0.909	11.245	0.396	0.396	0.000	0.000	0.000	0.000
67	A	122	ASN	0	-0.087	-0.036	12.328	0.031	0.031	0.000	0.000	0.000	0.000
68	A	123	PRO	0	0.041	0.021	11.111	0.023	0.023	0.000	0.000	0.000	0.000
69	A	124	ALA	0	-0.040	-0.016	12.161	0.050	0.050	0.000	0.000	0.000	0.000
70	A	125	ASN	0	-0.080	-0.050	14.017	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	126	GLY	0	-0.003	0.011	10.663	0.004	0.004	0.000	0.000	0.000	0.000
72	A	127	PRO	0	-0.061	-0.039	5.240	0.097	0.097	0.000	0.000	0.000	0.000
73	A	128	ARG	1	0.819	0.893	6.626	-0.527	-0.527	0.000	0.000	0.000	0.000
74	A	129	PRO	0	0.024	0.036	6.800	0.203	0.203	0.000	0.000	0.000	0.000
75	A	130	LEU	0	-0.061	-0.039	6.220	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	131	TYR	0	0.016	-0.001	8.377	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	132	ASN	0	-0.042	-0.020	11.583	-0.106	-0.106	0.000	0.000	0.000	0.000
78	A	133	VAL	0	0.008	0.001	13.872	0.025	0.025	0.000	0.000	0.000	0.000
79	A	134	GLU	-1	-0.943	-0.958	16.406	-0.095	-0.095	0.000	0.000	0.000	0.000
80	A	135	LYS	1	0.906	0.963	19.384	0.081	0.081	0.000	0.000	0.000	0.000
81	A	136	ASP	-1	-0.798	-0.921	16.219	-0.306	-0.306	0.000	0.000	0.000	0.000
82	A	137	ALA	0	-0.033	-0.022	17.920	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	138	TYR	0	-0.047	-0.041	18.517	0.020	0.020	0.000	0.000	0.000	0.000
84	A	139	VAL	0	0.014	0.006	23.057	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	140	LEU	0	-0.020	-0.008	26.343	0.004	0.004	0.000	0.000	0.000	0.000
86	A	141	ALA	0	-0.010	0.005	29.190	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	142	GLU	-1	-0.909	-0.971	31.868	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	143	GLY	0	-0.009	0.001	35.496	0.001	0.001	0.000	0.000	0.000	0.000
89	A	144	GLN	0	-0.029	-0.008	32.366	0.005	0.005	0.000	0.000	0.000	0.000
90	A	145	ASN	0	0.032	-0.011	33.827	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	146	GLU	-1	-0.907	-0.935	29.371	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	147	LEU	0	-0.042	-0.015	24.155	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	148	GLN	0	-0.034	-0.029	24.865	0.004	0.004	0.000	0.000	0.000	0.000
94	A	149	VAL	0	-0.019	-0.016	18.656	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	150	PRO	0	0.017	0.020	19.781	0.006	0.006	0.000	0.000	0.000	0.000
96	A	151	MET	0	-0.038	-0.013	14.094	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	152	THR	0	0.016	0.010	16.378	0.028	0.028	0.000	0.000	0.000	0.000
98	A	153	TYR	0	0.009	0.006	10.763	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	154	THR	0	-0.055	-0.026	14.434	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	155	ASP	-1	-0.850	-0.920	14.645	0.231	0.231	0.000	0.000	0.000	0.000
101	A	156	ALA	0	-0.038	-0.010	14.613	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	157	ALA	0	0.004	-0.014	16.375	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	158	GLY	0	-0.008	0.002	19.056	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	159	ASN	0	0.019	0.013	19.252	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	160	THR	0	-0.004	0.004	18.412	0.009	0.009	0.000	0.000	0.000	0.000
106	A	161	PHE	0	-0.015	-0.020	16.047	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	162	THR	0	0.000	-0.014	17.055	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	163	LYS	1	0.874	0.961	14.530	-0.068	-0.068	0.000	0.000	0.000	0.000
109	A	164	THR	0	0.005	-0.011	18.233	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	165	PHE	0	-0.018	0.004	16.195	0.007	0.007	0.000	0.000	0.000	0.000
111	A	166	VAL	0	-0.006	-0.005	21.632	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	167	LEU	0	0.003	0.007	22.812	0.002	0.002	0.000	0.000	0.000	0.000
113	A	168	LYS	1	0.989	0.984	26.888	0.008	0.008	0.000	0.000	0.000	0.000
114	A	169	ARG	1	0.888	0.941	30.542	0.034	0.034	0.000	0.000	0.000	0.000
115	A	170	GLY	0	-0.021	-0.008	32.478	0.003	0.003	0.000	0.000	0.000	0.000
116	A	171	ASP	-1	-0.954	-0.971	30.772	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	172	TYR	0	-0.005	-0.013	28.664	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	173	ALA	0	-0.020	-0.002	27.722	0.002	0.002	0.000	0.000	0.000	0.000
119	A	174	VAL	0	-0.026	-0.011	22.365	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	175	ASN	0	0.001	0.015	24.746	0.009	0.009	0.000	0.000	0.000	0.000
121	A	176	VAL	0	-0.023	-0.014	19.111	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	177	ASN	0	0.022	0.004	22.132	0.011	0.011	0.000	0.000	0.000	0.000
123	A	178	TYR	0	0.016	0.022	16.119	0.003	0.003	0.000	0.000	0.000	0.000
124	A	179	ASN	0	0.043	0.018	21.191	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	180	VAL	0	-0.032	-0.014	20.083	0.006	0.006	0.000	0.000	0.000	0.000
126	A	181	GLN	0	-0.012	-0.014	22.169	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	182	ASN	0	-0.049	-0.032	22.882	0.012	0.012	0.000	0.000	0.000	0.000
128	A	183	ALA	0	0.020	0.018	23.979	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	184	GLY	0	0.015	0.022	25.298	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	185	GLU	-1	-0.908	-0.968	26.099	0.062	0.062	0.000	0.000	0.000	0.000
131	A	186	LYS	1	0.879	0.928	26.915	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	187	PRO	0	-0.013	-0.006	26.682	0.003	0.003	0.000	0.000	0.000	0.000
133	A	188	LEU	0	0.000	0.022	21.279	0.007	0.007	0.000	0.000	0.000	0.000
134	A	189	GLU	-1	-0.956	-0.989	23.495	0.110	0.110	0.000	0.000	0.000	0.000
135	A	190	ILE	0	-0.008	-0.005	19.999	0.018	0.018	0.000	0.000	0.000	0.000
136	A	191	SER	0	-0.013	-0.005	20.865	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	192	SER	0	-0.003	0.010	19.554	0.015	0.015	0.000	0.000	0.000	0.000
138	A	193	PHE	0	-0.022	-0.021	13.774	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	194	GLY	0	0.038	0.023	18.713	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	195	GLN	0	-0.026	0.019	16.231	0.004	0.004	0.000	0.000	0.000	0.000
141	A	196	LEU	0	-0.011	0.012	18.630	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	197	LYS	1	0.918	0.965	12.487	-0.097	-0.097	0.000	0.000	0.000	0.000
143	A	198	GLN	0	0.068	0.020	19.208	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	199	SER	0	0.018	0.027	20.093	0.008	0.008	0.000	0.000	0.000	0.000
145	A	200	ILE	0	0.038	0.025	21.703	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	201	THR	0	-0.022	-0.004	24.775	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	202	LEU	0	0.015	0.013	24.682	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	203	PRO	0	0.036	0.016	24.673	0.002	0.002	0.000	0.000	0.000	0.000
149	A	204	PRO	0	-0.003	-0.018	26.234	0.001	0.001	0.000	0.000	0.000	0.000
150	A	205	HIS	0	-0.045	-0.006	29.066	0.001	0.001	0.000	0.000	0.000	0.000
151	A	206	LEU	0	0.021	0.007	30.798	0.003	0.003	0.000	0.000	0.000	0.000
152	A	207	NME	0	-0.009	0.012	32.729	0.002	0.002	0.000	0.000	0.000	0.000
153	A	216	ACE	0	0.006	-0.007	39.681	0.000	0.000	0.000	0.000	0.000	0.000
154	A	217	THR	0	-0.038	-0.032	33.746	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	218	PHE	0	0.007	0.037	34.032	0.000	0.000	0.000	0.000	0.000	0.000
156	A	219	ARG	1	0.818	0.862	25.670	0.004	0.004	0.000	0.000	0.000	0.000
157	A	220	GLY	0	0.009	0.016	29.829	0.002	0.002	0.000	0.000	0.000	0.000
158	A	221	ALA	0	-0.026	-0.010	27.270	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	222	ALA	0	0.035	0.022	28.982	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	223	TYR	0	-0.014	-0.022	29.542	0.004	0.004	0.000	0.000	0.000	0.000
161	A	224	SER	0	-0.018	0.008	31.604	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	225	THR	0	0.003	-0.017	33.026	0.002	0.002	0.000	0.000	0.000	0.000
163	A	226	PRO	0	-0.015	-0.015	35.420	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	227	ASP	-1	-0.903	-0.938	38.321	0.031	0.031	0.000	0.000	0.000	0.000
165	A	228	ALA	0	-0.054	-0.009	36.306	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	229	ALA	0	0.023	0.013	37.675	0.000	0.000	0.000	0.000	0.000	0.000
167	A	230	TYR	0	-0.005	0.004	37.673	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	231	ALA	0	-0.005	0.001	34.632	0.002	0.002	0.000	0.000	0.000	0.000
169	A	232	ALA	0	0.023	-0.001	33.164	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	233	TYR	0	-0.022	0.002	30.084	0.002	0.002	0.000	0.000	0.000	0.000
171	A	234	ALA	0	0.051	0.024	30.789	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	235	PHE	0	-0.008	-0.036	26.364	0.004	0.004	0.000	0.000	0.000	0.000
173	A	236	ASP	-1	-0.855	-0.929	28.319	0.024	0.024	0.000	0.000	0.000	0.000
174	A	237	THR	0	0.019	0.029	30.737	0.002	0.002	0.000	0.000	0.000	0.000
175	A	238	ILE	0	-0.040	-0.011	24.954	0.004	0.004	0.000	0.000	0.000	0.000
176	A	239	ALA	0	-0.059	-0.039	26.440	0.007	0.007	0.000	0.000	0.000	0.000
177	A	240	ASP	-1	-0.902	-0.941	27.488	0.038	0.038	0.000	0.000	0.000	0.000
178	A	241	ASN	0	-0.147	-0.082	26.531	0.006	0.006	0.000	0.000	0.000	0.000
179	A	242	GLU	-1	-0.920	-0.937	28.764	0.042	0.042	0.000	0.000	0.000	0.000
180	A	243	ASN	0	0.006	0.001	26.460	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	244	LEU	0	0.012	0.028	28.690	0.000	0.000	0.000	0.000	0.000	0.000
182	A	245	ASN	0	0.007	-0.008	28.047	0.008	0.008	0.000	0.000	0.000	0.000
183	A	246	ILE	0	0.015	0.017	29.665	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	247	SER	0	-0.008	-0.008	30.209	0.006	0.006	0.000	0.000	0.000	0.000
185	A	248	SER	0	-0.007	-0.011	31.157	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	249	LYS	1	0.963	0.994	31.617	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	250	GLY	0	0.045	0.028	32.133	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	251	GLY	0	0.036	0.017	31.687	0.004	0.004	0.000	0.000	0.000	0.000
189	A	252	TRP	0	-0.030	-0.015	29.071	0.001	0.001	0.000	0.000	0.000	0.000
190	A	253	VAL	0	0.015	0.007	24.867	0.001	0.001	0.000	0.000	0.000	0.000
191	A	254	ALA	0	0.030	-0.002	26.774	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	255	MET	0	-0.071	-0.011	22.558	0.001	0.001	0.000	0.000	0.000	0.000
193	A	256	LEU	0	0.005	0.006	27.035	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	257	GLN	0	0.047	0.017	27.626	0.001	0.001	0.000	0.000	0.000	0.000
195	A	258	GLN	0	0.050	0.028	31.298	0.001	0.001	0.000	0.000	0.000	0.000
196	A	259	TYR	0	-0.018	-0.005	33.331	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	260	PHE	0	-0.012	0.011	29.261	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	261	ALA	0	0.026	0.009	28.911	0.003	0.003	0.000	0.000	0.000	0.000
199	A	262	THR	0	-0.007	0.008	23.338	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	263	ALA	0	0.028	-0.009	25.726	0.005	0.005	0.000	0.000	0.000	0.000
201	A	264	TRP	0	-0.023	-0.005	18.615	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	265	ILE	0	0.000	-0.014	24.975	0.003	0.003	0.000	0.000	0.000	0.000
203	A	266	PRO	0	-0.039	-0.011	25.838	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	267	HIS	0	-0.015	-0.014	27.015	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	268	ASN	0	-0.068	-0.045	27.147	0.001	0.001	0.000	0.000	0.000	0.000
206	A	269	ASP	-1	-0.860	-0.927	30.301	0.037	0.037	0.000	0.000	0.000	0.000
207	A	270	GLY	0	-0.080	-0.034	31.026	0.000	0.000	0.000	0.000	0.000	0.000
208	A	271	THR	0	-0.049	-0.038	31.460	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	272	ASN	0	-0.016	-0.013	27.411	0.012	0.012	0.000	0.000	0.000	0.000
210	A	273	ASN	0	-0.054	-0.021	25.817	0.005	0.005	0.000	0.000	0.000	0.000
211	A	274	PHE	0	-0.011	-0.004	25.893	0.005	0.005	0.000	0.000	0.000	0.000
212	A	275	TYR	0	-0.052	-0.063	19.462	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	276	THR	0	0.011	-0.021	24.717	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	277	ALA	0	-0.023	-0.023	21.164	0.007	0.007	0.000	0.000	0.000	0.000
215	A	278	ASN	0	0.033	0.024	22.518	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	279	LEU	0	-0.083	-0.044	16.146	0.014	0.014	0.000	0.000	0.000	0.000
217	A	280	GLY	0	0.041	0.028	18.236	0.013	0.013	0.000	0.000	0.000	0.000
218	A	281	ASN	0	-0.032	-0.038	18.348	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	282	GLY	0	0.034	0.020	20.024	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	283	ILE	0	-0.059	-0.016	17.188	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	284	ALA	0	0.064	0.041	20.400	0.011	0.011	0.000	0.000	0.000	0.000
222	A	285	ALA	0	0.003	-0.025	19.586	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	286	ILE	0	0.028	0.022	21.634	0.001	0.001	0.000	0.000	0.000	0.000
224	A	287	GLY	0	0.017	0.009	21.865	0.001	0.001	0.000	0.000	0.000	0.000
225	A	288	TYR	0	0.011	0.007	22.489	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	289	LYS	1	0.972	0.982	20.753	-0.147	-0.147	0.000	0.000	0.000	0.000
227	A	290	SER	0	0.027	0.013	23.150	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	291	GLN	0	0.004	0.003	24.817	0.007	0.007	0.000	0.000	0.000	0.000
229	A	292	PRO	0	-0.038	-0.023	25.032	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	293	VAL	0	0.011	0.017	25.482	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	294	LEU	0	-0.012	-0.013	25.932	0.008	0.008	0.000	0.000	0.000	0.000
232	A	295	VAL	0	-0.020	-0.003	24.304	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	296	GLN	0	0.029	-0.005	27.070	0.007	0.007	0.000	0.000	0.000	0.000
234	A	297	PRO	0	0.042	0.019	28.584	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	298	GLY	0	-0.030	-0.007	29.561	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	299	GLN	0	-0.006	0.018	28.514	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	300	THR	0	0.017	-0.019	26.195	0.003	0.003	0.000	0.000	0.000	0.000
238	A	301	GLY	0	-0.053	-0.013	25.559	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	302	ALA	0	0.049	0.030	24.930	0.001	0.001	0.000	0.000	0.000	0.000
240	A	303	MET	0	-0.056	-0.023	22.302	0.003	0.003	0.000	0.000	0.000	0.000
241	A	304	ASN	0	0.059	0.026	23.135	0.001	0.001	0.000	0.000	0.000	0.000
242	A	305	SER	0	-0.026	0.002	22.668	0.005	0.005	0.000	0.000	0.000	0.000
243	A	306	THR	0	0.018	0.006	24.823	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	307	LEU	0	-0.011	-0.002	20.573	0.005	0.005	0.000	0.000	0.000	0.000
245	A	308	TRP	0	-0.044	-0.010	24.429	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	309	VAL	0	0.033	0.005	23.048	0.002	0.002	0.000	0.000	0.000	0.000
247	A	310	GLY	0	0.053	0.013	25.913	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	311	PRO	0	0.002	-0.002	29.087	0.003	0.003	0.000	0.000	0.000	0.000
249	A	312	GLU	-1	-0.897	-0.956	32.540	0.000	0.000	0.000	0.000	0.000	0.000
250	A	313	ILE	0	-0.017	-0.007	34.131	0.000	0.000	0.000	0.000	0.000	0.000
251	A	314	GLN	0	0.043	0.000	36.159	0.002	0.002	0.000	0.000	0.000	0.000
252	A	315	ASP	-1	-0.884	-0.933	37.833	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	316	LYS	1	0.896	0.939	35.320	0.012	0.012	0.000	0.000	0.000	0.000
254	A	317	MET	0	0.018	0.028	30.924	0.001	0.001	0.000	0.000	0.000	0.000
255	A	318	ALA	0	0.021	0.005	34.242	0.003	0.003	0.000	0.000	0.000	0.000
256	A	319	ALA	0	-0.071	-0.020	36.373	0.001	0.001	0.000	0.000	0.000	0.000
257	A	320	VAL	0	-0.033	-0.019	30.384	0.001	0.001	0.000	0.000	0.000	0.000
258	A	321	ALA	0	-0.023	-0.017	32.202	0.004	0.004	0.000	0.000	0.000	0.000
259	A	322	PRO	0	0.040	0.014	34.150	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	323	HIS	1	0.785	0.875	37.045	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	324	LEU	0	0.017	0.032	33.124	0.001	0.001	0.000	0.000	0.000	0.000
262	A	325	ASP	-1	-0.829	-0.929	36.979	0.007	0.007	0.000	0.000	0.000	0.000
263	A	326	LEU	0	0.028	0.006	33.583	0.002	0.002	0.000	0.000	0.000	0.000
264	A	327	THR	0	-0.014	0.009	37.484	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	328	VAL	0	-0.035	-0.019	40.824	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	329	ASP	-1	-0.827	-0.921	35.424	0.018	0.018	0.000	0.000	0.000	0.000
267	A	330	TYR	0	-0.058	-0.059	33.443	0.000	0.000	0.000	0.000	0.000	0.000
268	A	331	GLY	0	-0.004	0.012	38.170	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	332	TRP	0	0.027	0.007	36.821	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	333	LEU	0	0.015	-0.003	33.051	0.000	0.000	0.000	0.000	0.000	0.000
271	A	334	TRP	0	-0.049	-0.010	37.013	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	335	PHE	0	-0.053	-0.025	39.544	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	336	ILE	0	-0.018	-0.012	36.544	0.000	0.000	0.000	0.000	0.000	0.000
274	A	337	SER	0	-0.044	-0.008	36.183	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	338	GLN	0	-0.043	-0.018	37.777	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	339	PRO	0	0.008	0.005	40.286	0.001	0.001	0.000	0.000	0.000	0.000
277	A	340	LEU	0	0.017	0.015	42.151	0.000	0.000	0.000	0.000	0.000	0.000
278	A	341	LEU	0	-0.002	-0.011	45.343	0.000	0.000	0.000	0.000	0.000	0.000
279	A	342	VAL	0	-0.009	-0.001	48.468	0.000	0.000	0.000	0.000	0.000	0.000
280	A	343	PRO	0	-0.023	-0.007	51.807	0.000	0.000	0.000	0.000	0.000	0.000
281	A	344	ARG	1	0.959	0.981	54.338	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	345	GLY	0	0.018	0.004	57.128	0.000	0.000	0.000	0.000	0.000	0.000
283	A	346	SER	0	-0.015	-0.019	60.504	0.000	0.000	0.000	0.000	0.000	0.000
284	A	347	NME	0	0.017	0.026	62.835	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:56:ACE )