FMO DATABASE

FMODB ID: 1JQ5Z

Calculation Name: 3V1Z-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3V1Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RT53

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	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4215495.777586
FMO2-HF: Nuclear repulsion	4099636.13795
FMO2-HF: Total energy	-115859.639636
FMO2-MP2: Total energy	-116202.205837

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
0.7	1.897	0.001	-0.578	-0.62	0

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.004

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].
3	A	4	ASN	0	-0.012	-0.011	3.622	0.423	1.620	0.001	-0.578	-0.620
4	A	5	LEU	0	0.064	0.029	5.718	0.130	0.130	0.000	0.000	0.000
5	A	6	THR	0	-0.005	-0.011	8.788	0.140	0.140	0.000	0.000	0.000
6	A	7	ASN	0	0.000	0.003	8.934	0.002	0.002	0.000	0.000	0.000
7	A	8	SER	0	-0.058	-0.024	10.921	0.034	0.034	0.000	0.000	0.000
8	A	9	ASN	0	0.029	0.005	12.128	0.009	0.009	0.000	0.000	0.000
9	A	10	CYS	0	-0.040	0.002	14.294	0.014	0.014	0.000	0.000	0.000
10	A	11	VAL	0	-0.018	-0.006	16.615	0.003	0.003	0.000	0.000	0.000
11	A	12	GLU	-1	-0.833	-0.929	18.621	-0.034	-0.034	0.000	0.000	0.000
12	A	13	GLU	-1	-0.893	-0.946	20.958	-0.070	-0.070	0.000	0.000	0.000
13	A	14	TYR	0	-0.051	-0.025	23.636	0.008	0.008	0.000	0.000	0.000
14	A	15	LYS	1	0.981	0.986	27.343	0.016	0.016	0.000	0.000	0.000
15	A	16	GLU	-1	-0.905	-0.960	30.630	-0.040	-0.040	0.000	0.000	0.000
16	A	17	ASN	0	0.000	-0.003	33.697	0.000	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.009	0.006	34.968	0.000	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.913	0.967	31.707	0.039	0.039	0.000	0.000	0.000
19	A	20	THR	0	0.031	0.009	25.411	0.005	0.005	0.000	0.000	0.000
20	A	21	LYS	1	0.913	0.963	27.599	0.050	0.050	0.000	0.000	0.000
21	A	22	ILE	0	0.041	0.027	20.282	0.003	0.003	0.000	0.000	0.000
22	A	23	ARG	1	0.842	0.917	23.437	0.053	0.053	0.000	0.000	0.000
23	A	24	ILE	0	0.016	0.013	20.401	-0.004	-0.004	0.000	0.000	0.000
24	A	25	LYS	1	0.860	0.938	19.719	0.069	0.069	0.000	0.000	0.000
25	A	26	PRO	0	0.047	0.018	19.880	-0.010	-0.010	0.000	0.000	0.000
26	A	27	PHE	0	0.088	0.018	20.538	-0.010	-0.010	0.000	0.000	0.000
27	A	28	ASN	0	0.000	-0.003	17.034	0.009	0.009	0.000	0.000	0.000
28	A	29	ALA	0	0.001	-0.001	15.689	-0.011	-0.011	0.000	0.000	0.000
29	A	30	LEU	0	-0.027	-0.006	15.666	-0.021	-0.021	0.000	0.000	0.000
30	A	31	ILE	0	0.012	0.009	15.679	-0.002	-0.002	0.000	0.000	0.000
31	A	32	GLU	-1	-0.778	-0.862	11.683	-0.156	-0.156	0.000	0.000	0.000
32	A	33	LEU	0	-0.047	-0.010	11.326	-0.056	-0.056	0.000	0.000	0.000
33	A	34	TYR	0	-0.069	-0.064	13.323	-0.007	-0.007	0.000	0.000	0.000
34	A	35	HIS	0	0.035	0.031	10.490	-0.009	-0.009	0.000	0.000	0.000
35	A	36	HIS	0	-0.051	-0.028	10.878	0.011	0.011	0.000	0.000	0.000
36	A	37	GLN	0	0.008	-0.008	15.611	0.009	0.009	0.000	0.000	0.000
37	A	38	THR	0	0.001	0.013	17.647	-0.021	-0.021	0.000	0.000	0.000
38	A	39	PRO	0	-0.027	-0.013	19.558	-0.005	-0.005	0.000	0.000	0.000
39	A	40	THR	0	0.017	0.021	19.826	0.009	0.009	0.000	0.000	0.000
40	A	41	GLY	0	0.039	0.022	21.534	-0.016	-0.016	0.000	0.000	0.000
41	A	42	SER	0	0.030	0.003	23.494	0.010	0.010	0.000	0.000	0.000
42	A	43	ILE	0	0.033	0.020	23.348	-0.014	-0.014	0.000	0.000	0.000
43	A	44	LYS	1	0.932	0.962	24.026	0.111	0.111	0.000	0.000	0.000
44	A	45	GLU	-1	-0.869	-0.940	21.203	-0.180	-0.180	0.000	0.000	0.000
45	A	46	ASN	0	-0.018	0.007	19.216	-0.040	-0.040	0.000	0.000	0.000
46	A	47	LEU	0	-0.036	-0.016	19.655	-0.013	-0.013	0.000	0.000	0.000
47	A	48	ASP	-1	-0.823	-0.913	21.196	-0.168	-0.168	0.000	0.000	0.000
48	A	49	LYS	1	0.916	0.971	13.341	0.303	0.303	0.000	0.000	0.000
49	A	50	LEU	0	0.001	-0.005	16.112	-0.042	-0.042	0.000	0.000	0.000
50	A	51	GLU	-1	-0.872	-0.939	17.389	-0.168	-0.168	0.000	0.000	0.000
51	A	52	ASN	0	-0.038	-0.043	16.414	0.016	0.016	0.000	0.000	0.000
52	A	53	TYR	0	0.020	0.018	9.727	-0.053	-0.053	0.000	0.000	0.000
53	A	54	VAL	0	0.029	-0.005	13.854	-0.016	-0.016	0.000	0.000	0.000
54	A	55	LYS	1	0.855	0.933	16.363	0.208	0.208	0.000	0.000	0.000
55	A	56	ASP	-1	-0.904	-0.947	12.173	-0.511	-0.511	0.000	0.000	0.000
56	A	57	VAL	0	-0.031	-0.016	11.729	-0.005	-0.005	0.000	0.000	0.000
57	A	58	VAL	0	-0.023	-0.023	13.657	0.034	0.034	0.000	0.000	0.000
58	A	59	LYS	1	0.938	0.988	15.345	0.321	0.321	0.000	0.000	0.000
59	A	60	ALA	0	-0.018	-0.006	11.690	0.022	0.022	0.000	0.000	0.000
60	A	61	LYS	1	0.856	0.932	13.596	0.170	0.170	0.000	0.000	0.000
61	A	62	GLY	0	-0.007	0.019	15.901	0.033	0.033	0.000	0.000	0.000
62	A	63	LEU	0	-0.043	-0.023	18.770	0.022	0.022	0.000	0.000	0.000
63	A	64	ALA	0	-0.019	-0.011	21.041	-0.011	-0.011	0.000	0.000	0.000
64	A	65	ILE	0	0.016	0.003	21.855	-0.006	-0.006	0.000	0.000	0.000
65	A	66	PRO	0	0.001	0.003	21.669	0.015	0.015	0.000	0.000	0.000
66	A	67	THR	0	0.042	0.016	24.650	-0.005	-0.005	0.000	0.000	0.000
67	A	68	SER	0	0.069	0.019	27.150	-0.004	-0.004	0.000	0.000	0.000
68	A	69	GLY	0	0.037	0.026	28.904	0.000	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.019	0.011	26.029	0.003	0.003	0.000	0.000	0.000
70	A	71	PHE	0	0.059	0.021	20.900	-0.001	-0.001	0.000	0.000	0.000
71	A	72	SER	0	-0.040	-0.013	25.947	0.000	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.055	-0.017	28.413	0.000	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.017	-0.006	22.330	0.003	0.003	0.000	0.000	0.000
74	A	75	ARG	1	0.830	0.890	24.189	0.136	0.136	0.000	0.000	0.000
75	A	76	GLY	0	-0.013	0.004	25.843	0.002	0.002	0.000	0.000	0.000
76	A	77	THR	0	0.057	0.034	25.248	0.006	0.006	0.000	0.000	0.000
77	A	78	TRP	0	-0.068	-0.030	19.900	-0.001	-0.001	0.000	0.000	0.000
78	A	79	PHE	0	0.058	0.024	24.474	0.002	0.002	0.000	0.000	0.000
79	A	80	GLU	-1	-0.882	-0.945	27.182	-0.053	-0.053	0.000	0.000	0.000
80	A	81	VAL	0	-0.002	-0.001	24.154	0.006	0.006	0.000	0.000	0.000
81	A	82	MET	0	-0.049	-0.022	21.427	0.005	0.005	0.000	0.000	0.000
82	A	83	ILE	0	0.018	0.018	25.737	0.005	0.005	0.000	0.000	0.000
83	A	84	ALA	0	0.008	0.003	29.017	0.005	0.005	0.000	0.000	0.000
84	A	85	ILE	0	-0.011	0.000	24.462	0.005	0.005	0.000	0.000	0.000
85	A	86	GLN	0	-0.021	-0.018	27.217	0.002	0.002	0.000	0.000	0.000
86	A	87	SER	0	-0.010	-0.032	28.868	0.005	0.005	0.000	0.000	0.000
87	A	88	TRP	0	-0.033	-0.018	29.780	0.002	0.002	0.000	0.000	0.000
88	A	89	ASN	0	0.015	-0.008	26.250	0.008	0.008	0.000	0.000	0.000
89	A	90	TYR	0	-0.084	-0.075	30.718	0.004	0.004	0.000	0.000	0.000
90	A	91	ARG	1	0.866	0.917	33.563	0.014	0.014	0.000	0.000	0.000
91	A	92	VAL	0	0.017	0.029	32.230	0.002	0.002	0.000	0.000	0.000
92	A	93	LYS	1	0.869	0.923	30.221	0.034	0.034	0.000	0.000	0.000
93	A	94	ARG	1	0.756	0.882	34.572	0.026	0.026	0.000	0.000	0.000
94	A	95	GLU	-1	-0.917	-0.952	37.330	-0.004	-0.004	0.000	0.000	0.000
95	A	96	LEU	0	-0.067	-0.011	39.012	0.000	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.006	-0.022	40.838	0.001	0.001	0.000	0.000	0.000
97	A	98	ASP	-1	-0.839	-0.934	42.848	-0.010	-0.010	0.000	0.000	0.000
98	A	99	TYR	0	0.035	0.015	41.070	-0.001	-0.001	0.000	0.000	0.000
99	A	100	LEU	0	-0.007	-0.001	38.014	0.001	0.001	0.000	0.000	0.000
100	A	101	ILE	0	-0.003	-0.001	35.528	-0.001	-0.001	0.000	0.000	0.000
101	A	102	ILE	0	-0.002	0.001	35.399	0.000	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.915	0.968	31.270	0.041	0.041	0.000	0.000	0.000
103	A	104	MET	0	-0.021	0.008	34.429	0.003	0.003	0.000	0.000	0.000
104	A	105	PRO	0	0.009	0.023	35.203	-0.004	-0.004	0.000	0.000	0.000
105	A	106	ASN	0	0.066	0.021	36.189	0.002	0.002	0.000	0.000	0.000
106	A	107	VAL	0	0.074	0.014	38.426	0.002	0.002	0.000	0.000	0.000
107	A	108	LYS	1	0.899	0.949	40.979	0.023	0.023	0.000	0.000	0.000
108	A	109	THR	0	-0.048	-0.008	36.660	0.001	0.001	0.000	0.000	0.000
109	A	110	PHE	0	-0.017	-0.028	39.822	0.002	0.002	0.000	0.000	0.000
110	A	111	ASP	-1	-0.810	-0.860	41.577	-0.021	-0.021	0.000	0.000	0.000
111	A	112	PHE	0	0.060	0.024	43.027	0.001	0.001	0.000	0.000	0.000
112	A	113	ARG	1	0.915	0.941	44.174	0.021	0.021	0.000	0.000	0.000
113	A	114	LYS	1	0.886	0.939	43.984	0.015	0.015	0.000	0.000	0.000
114	A	115	ILE	0	0.032	0.015	43.197	0.001	0.001	0.000	0.000	0.000
115	A	116	PHE	0	-0.032	0.014	45.935	0.001	0.001	0.000	0.000	0.000
116	A	117	ASP	-1	-0.782	-0.865	49.608	-0.009	-0.009	0.000	0.000	0.000
117	A	118	ASN	0	0.020	-0.017	52.189	-0.001	-0.001	0.000	0.000	0.000
118	A	119	GLU	-1	-0.914	-0.944	54.970	-0.008	-0.008	0.000	0.000	0.000
119	A	120	THR	0	-0.006	-0.040	53.244	-0.001	-0.001	0.000	0.000	0.000
120	A	121	ARG	1	0.844	0.922	50.296	0.009	0.009	0.000	0.000	0.000
121	A	122	GLU	-1	-0.905	-0.959	54.250	-0.009	-0.009	0.000	0.000	0.000
122	A	123	LYS	1	0.915	0.979	57.319	0.009	0.009	0.000	0.000	0.000
123	A	124	LEU	0	0.003	-0.008	51.995	0.000	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.009	0.016	56.156	0.000	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.002	-0.007	57.463	0.000	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.014	0.007	56.453	0.000	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.944	-0.978	54.510	-0.015	-0.015	0.000	0.000	0.000
128	A	129	LYS	1	0.946	0.967	57.812	0.010	0.010	0.000	0.000	0.000
129	A	130	SER	0	-0.023	0.006	60.722	0.000	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.010	0.005	57.843	0.000	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.024	-0.012	57.675	0.000	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.084	-0.042	61.698	0.000	0.000	0.000	0.000	0.000
133	A	134	HIS	0	-0.037	-0.016	64.092	0.001	0.001	0.000	0.000	0.000
134	A	135	LYS	1	0.958	0.977	65.931	0.012	0.012	0.000	0.000	0.000
135	A	136	GLN	0	-0.026	-0.012	62.481	0.000	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.005	0.004	60.538	0.000	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.019	0.018	58.536	-0.001	-0.001	0.000	0.000	0.000
138	A	139	ARG	1	0.955	0.967	53.720	0.017	0.017	0.000	0.000	0.000
139	A	140	LEU	0	0.053	0.023	52.906	0.000	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.031	-0.017	47.835	0.000	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.013	-0.031	45.167	-0.001	-0.001	0.000	0.000	0.000
142	A	143	SER	0	-0.070	-0.021	40.732	0.000	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.027	-0.046	39.929	0.002	0.002	0.000	0.000	0.000
144	A	145	PRO	0	0.045	0.030	40.082	-0.002	-0.002	0.000	0.000	0.000
145	A	146	ASP	-1	-0.821	-0.894	35.025	-0.045	-0.045	0.000	0.000	0.000
146	A	147	LEU	0	-0.031	-0.023	33.966	0.001	0.001	0.000	0.000	0.000
147	A	148	LEU	0	-0.012	-0.008	37.291	0.001	0.001	0.000	0.000	0.000
148	A	149	ILE	0	-0.010	-0.003	39.055	0.000	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.002	-0.006	41.484	0.001	0.001	0.000	0.000	0.000
150	A	151	ARG	1	0.872	0.939	43.369	0.013	0.013	0.000	0.000	0.000
151	A	152	GLN	0	0.024	0.023	45.505	0.000	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.944	0.963	45.617	0.005	0.005	0.000	0.000	0.000
153	A	154	ASP	-1	-0.909	-0.939	45.762	-0.005	-0.005	0.000	0.000	0.000
154	A	155	LEU	0	0.012	0.008	43.193	0.001	0.001	0.000	0.000	0.000
155	A	156	ILE	0	-0.064	-0.010	40.082	0.000	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.928	0.986	37.424	0.002	0.002	0.000	0.000	0.000
157	A	158	SER	0	-0.008	-0.018	38.623	-0.001	-0.001	0.000	0.000	0.000
158	A	159	GLU	-1	-0.852	-0.948	34.587	0.005	0.005	0.000	0.000	0.000
159	A	160	TYR	0	-0.088	-0.068	33.606	-0.001	-0.001	0.000	0.000	0.000
160	A	161	ASN	0	0.007	0.001	34.093	-0.004	-0.004	0.000	0.000	0.000
161	A	162	LEU	0	0.009	0.022	30.197	0.002	0.002	0.000	0.000	0.000
162	A	163	PRO	0	0.000	0.017	28.085	-0.003	-0.003	0.000	0.000	0.000
163	A	164	ILE	0	-0.003	0.004	24.016	0.004	0.004	0.000	0.000	0.000
164	A	165	ASN	0	0.009	-0.011	22.650	-0.012	-0.012	0.000	0.000	0.000
165	A	166	LYS	1	0.948	0.985	18.460	-0.047	-0.047	0.000	0.000	0.000
166	A	167	LEU	0	-0.002	0.004	18.780	0.005	0.005	0.000	0.000	0.000
167	A	168	THR	0	0.056	0.019	18.452	-0.003	-0.003	0.000	0.000	0.000
168	A	169	HIS	0	0.021	0.002	20.460	-0.013	-0.013	0.000	0.000	0.000
169	A	170	GLU	-1	-0.846	-0.937	22.522	0.015	0.015	0.000	0.000	0.000
170	A	171	ASN	0	-0.050	-0.037	22.586	0.000	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.036	-0.021	21.262	-0.005	-0.005	0.000	0.000	0.000
172	A	173	ASP	-1	-0.878	-0.945	25.460	-0.014	-0.014	0.000	0.000	0.000
173	A	174	VAL	0	-0.037	0.002	28.138	-0.001	-0.001	0.000	0.000	0.000
174	A	175	ALA	0	0.003	0.008	28.529	-0.001	-0.001	0.000	0.000	0.000
175	A	176	LEU	0	-0.067	-0.032	27.553	-0.002	-0.002	0.000	0.000	0.000
176	A	177	THR	0	-0.065	-0.053	31.160	0.001	0.001	0.000	0.000	0.000
177	A	178	LEU	0	0.074	0.051	33.797	0.002	0.002	0.000	0.000	0.000
178	A	179	PHE	0	-0.023	-0.029	34.951	0.002	0.002	0.000	0.000	0.000
179	A	180	LYS	1	0.914	0.964	34.919	0.012	0.012	0.000	0.000	0.000
180	A	181	ASP	-1	-0.818	-0.874	37.715	-0.005	-0.005	0.000	0.000	0.000
181	A	182	ILE	0	-0.023	-0.025	40.582	0.001	0.001	0.000	0.000	0.000
182	A	183	GLU	-1	-0.959	-0.979	43.022	-0.010	-0.010	0.000	0.000	0.000
183	A	184	GLY	0	-0.037	-0.013	44.760	0.001	0.001	0.000	0.000	0.000
184	A	185	LYS	1	0.863	0.929	44.162	0.006	0.006	0.000	0.000	0.000
185	A	186	CYS	0	-0.055	0.002	45.919	0.000	0.000	0.000	0.000	0.000
186	A	187	LYS	1	1.042	1.009	48.593	0.007	0.007	0.000	0.000	0.000
187	A	188	TRP	0	0.020	-0.016	50.553	-0.001	-0.001	0.000	0.000	0.000
188	A	189	ASP	-1	-0.938	-0.965	51.373	-0.012	-0.012	0.000	0.000	0.000
189	A	190	SER	0	-0.006	-0.031	47.780	0.000	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.067	-0.007	44.702	-0.001	-0.001	0.000	0.000	0.000
191	A	192	VAL	0	0.028	0.008	45.039	0.000	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.019	0.005	43.322	-0.001	-0.001	0.000	0.000	0.000
193	A	194	GLY	0	0.022	0.016	41.549	0.001	0.001	0.000	0.000	0.000
194	A	195	VAL	0	-0.035	-0.023	37.414	0.000	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.013	0.016	38.206	0.000	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.059	-0.043	32.268	-0.002	-0.002	0.000	0.000	0.000
197	A	198	LYS	1	0.900	0.948	33.682	0.049	0.049	0.000	0.000	0.000
198	A	199	THR	0	0.024	0.023	28.300	0.000	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.063	0.052	31.085	-0.001	-0.001	0.000	0.000	0.000
200	A	201	LEU	0	0.052	0.025	33.749	0.004	0.004	0.000	0.000	0.000
201	A	202	ARG	1	0.921	0.949	34.171	0.068	0.068	0.000	0.000	0.000
202	A	203	PRO	0	0.044	0.001	39.972	0.002	0.002	0.000	0.000	0.000
203	A	204	ASP	-1	-0.823	-0.905	41.835	-0.047	-0.047	0.000	0.000	0.000
204	A	205	ARG	1	0.872	0.926	35.239	0.064	0.064	0.000	0.000	0.000
205	A	206	ARG	1	0.872	0.937	41.276	0.045	0.045	0.000	0.000	0.000
206	A	207	LEU	0	0.045	0.021	42.162	0.002	0.002	0.000	0.000	0.000
207	A	208	GLN	0	-0.013	-0.013	40.537	0.001	0.001	0.000	0.000	0.000
208	A	209	LEU	0	-0.006	0.003	39.340	0.001	0.001	0.000	0.000	0.000
209	A	210	VAL	0	0.053	0.031	43.479	0.002	0.002	0.000	0.000	0.000
210	A	211	HIS	0	-0.054	-0.031	46.586	0.002	0.002	0.000	0.000	0.000
211	A	212	GLU	-1	-0.805	-0.889	42.528	-0.030	-0.030	0.000	0.000	0.000
212	A	213	GLY	0	0.046	0.028	45.981	0.002	0.002	0.000	0.000	0.000
213	A	214	ASN	0	0.005	-0.010	47.562	0.002	0.002	0.000	0.000	0.000
214	A	215	ILE	0	-0.040	-0.024	49.077	0.002	0.002	0.000	0.000	0.000
215	A	216	LEU	0	-0.018	0.000	44.687	0.002	0.002	0.000	0.000	0.000
216	A	217	LYS	1	0.767	0.848	49.014	0.026	0.026	0.000	0.000	0.000
217	A	218	SER	0	-0.059	-0.005	51.983	0.002	0.002	0.000	0.000	0.000
218	A	219	LEU	0	-0.014	-0.019	50.208	0.001	0.001	0.000	0.000	0.000
219	A	220	PHE	0	0.018	0.007	51.528	0.001	0.001	0.000	0.000	0.000
220	A	221	ALA	0	0.016	0.002	53.692	0.001	0.001	0.000	0.000	0.000
221	A	222	HIS	0	0.015	0.014	56.944	0.001	0.001	0.000	0.000	0.000
222	A	223	LEU	0	-0.015	-0.006	53.248	0.001	0.001	0.000	0.000	0.000
223	A	224	LYS	1	0.846	0.927	55.785	0.016	0.016	0.000	0.000	0.000
224	A	225	MET	0	-0.014	0.004	58.753	0.001	0.001	0.000	0.000	0.000
225	A	226	ALA	0	-0.022	-0.009	59.978	0.001	0.001	0.000	0.000	0.000
226	A	227	TYR	0	-0.037	-0.028	56.947	0.001	0.001	0.000	0.000	0.000
227	A	228	TRP	0	-0.038	-0.011	61.449	0.000	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.026	0.021	58.264	0.000	0.000	0.000	0.000	0.000
229	A	230	PRO	0	0.010	-0.011	59.719	-0.001	-0.001	0.000	0.000	0.000
230	A	231	LYS	1	0.933	0.952	58.056	0.010	0.010	0.000	0.000	0.000
231	A	232	ALA	0	0.015	0.026	54.389	-0.001	-0.001	0.000	0.000	0.000
232	A	233	GLU	-1	-0.895	-0.958	51.760	-0.019	-0.019	0.000	0.000	0.000
233	A	234	PHE	0	-0.016	0.001	45.456	0.000	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.926	0.980	46.936	0.021	0.021	0.000	0.000	0.000
235	A	236	TYR	0	-0.002	-0.008	41.723	-0.001	-0.001	0.000	0.000	0.000
236	A	237	TYR	0	0.044	0.029	41.272	0.000	0.000	0.000	0.000	0.000
237	A	238	GLY	0	-0.003	-0.003	39.763	-0.001	-0.001	0.000	0.000	0.000
238	A	239	ALA	0	0.037	0.011	35.310	0.000	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.016	-0.012	34.468	-0.003	-0.003	0.000	0.000	0.000
240	A	241	SER	0	-0.044	-0.027	29.083	-0.003	-0.003	0.000	0.000	0.000
241	A	242	GLU	-1	-0.933	-0.975	30.644	-0.094	-0.094	0.000	0.000	0.000
242	A	243	PRO	0	0.009	0.005	32.680	0.005	0.005	0.000	0.000	0.000
243	A	244	VAL	0	0.011	0.020	35.725	-0.001	-0.001	0.000	0.000	0.000
244	A	245	SER	0	-0.048	-0.026	39.071	0.002	0.002	0.000	0.000	0.000
245	A	246	LYS	1	1.058	1.016	41.894	0.038	0.038	0.000	0.000	0.000
246	A	247	ALA	0	-0.028	-0.012	44.949	0.002	0.002	0.000	0.000	0.000
247	A	248	ASP	-1	-0.861	-0.928	40.405	-0.052	-0.052	0.000	0.000	0.000
248	A	249	ASP	-1	-0.868	-0.943	43.725	-0.041	-0.041	0.000	0.000	0.000
249	A	250	ASP	-1	-0.905	-0.951	45.625	-0.033	-0.033	0.000	0.000	0.000
250	A	251	ALA	0	-0.051	-0.020	46.063	0.001	0.001	0.000	0.000	0.000
251	A	252	LEU	0	-0.029	-0.005	42.224	0.001	0.001	0.000	0.000	0.000
252	A	253	GLN	0	0.016	0.008	46.812	0.002	0.002	0.000	0.000	0.000
253	A	254	THR	0	-0.068	-0.047	49.952	0.002	0.002	0.000	0.000	0.000
254	A	255	ALA	0	0.004	0.002	51.370	0.000	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.035	0.014	52.840	-0.001	-0.001	0.000	0.000	0.000
256	A	257	THR	0	-0.009	-0.002	54.135	0.001	0.001	0.000	0.000	0.000
257	A	258	HIS	0	0.011	0.010	54.335	0.001	0.001	0.000	0.000	0.000
258	A	259	THR	0	-0.047	-0.035	56.834	0.001	0.001	0.000	0.000	0.000
259	A	260	ILE	0	-0.005	-0.015	58.389	0.000	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.034	-0.001	61.252	0.000	0.000	0.000	0.000	0.000
261	A	262	ASN	0	-0.011	-0.007	64.311	0.001	0.001	0.000	0.000	0.000
262	A	263	VAL	0	0.040	0.014	65.643	0.000	0.000	0.000	0.000	0.000
263	A	264	ASN	0	-0.036	-0.021	67.040	0.000	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.005	0.010	62.584	0.001	0.001	0.000	0.000	0.000
265	A	266	THR	0	-0.020	-0.008	59.027	0.000	0.000	0.000	0.000	0.000
266	A	267	PRO	0	-0.017	-0.007	57.816	0.000	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.827	-0.898	52.738	-0.021	-0.021	0.000	0.000	0.000
268	A	269	ARG	1	0.910	0.958	46.409	0.031	0.031	0.000	0.000	0.000
269	A	270	ALA	0	0.007	0.007	49.572	0.001	0.001	0.000	0.000	0.000
270	A	271	VAL	0	-0.033	-0.019	43.780	0.000	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.831	-0.901	46.666	-0.026	-0.026	0.000	0.000	0.000
272	A	273	ASP	-1	-0.833	-0.919	43.494	-0.035	-0.035	0.000	0.000	0.000
273	A	274	ILE	0	-0.071	-0.025	38.832	-0.001	-0.001	0.000	0.000	0.000
274	A	275	PHE	0	0.034	0.015	37.203	-0.001	-0.001	0.000	0.000	0.000
275	A	276	SER	0	-0.047	-0.032	35.219	-0.003	-0.003	0.000	0.000	0.000
276	A	277	LEU	0	-0.025	-0.028	31.583	0.000	0.000	0.000	0.000	0.000
277	A	278	THR	0	0.037	0.032	29.354	-0.007	-0.007	0.000	0.000	0.000
278	A	279	SER	0	-0.022	-0.023	27.497	-0.009	-0.009	0.000	0.000	0.000
279	A	280	PHE	0	0.041	-0.010	23.446	0.004	0.004	0.000	0.000	0.000
280	A	281	GLU	-1	-0.899	-0.955	27.873	-0.061	-0.061	0.000	0.000	0.000
281	A	282	ASP	-1	-0.835	-0.930	30.687	-0.055	-0.055	0.000	0.000	0.000
282	A	283	ILE	0	-0.025	0.006	28.638	0.003	0.003	0.000	0.000	0.000
283	A	284	ASP	-1	-0.809	-0.892	31.827	-0.036	-0.036	0.000	0.000	0.000
284	A	285	LYS	1	0.940	0.975	34.190	0.051	0.051	0.000	0.000	0.000
285	A	286	MET	0	-0.006	0.013	34.912	0.002	0.002	0.000	0.000	0.000
286	A	287	LEU	0	-0.041	-0.024	34.391	0.003	0.003	0.000	0.000	0.000
287	A	288	ASP	-1	-0.786	-0.858	38.137	-0.026	-0.026	0.000	0.000	0.000
288	A	289	GLN	0	-0.041	-0.015	40.300	0.001	0.001	0.000	0.000	0.000
289	A	290	ILE	0	-0.038	-0.020	39.408	0.002	0.002	0.000	0.000	0.000
290	A	291	ILE	0	-0.068	-0.029	39.684	0.002	0.002	0.000	0.000	0.000
291	A	292	LYS	1	0.844	0.931	41.195	0.022	0.022	0.000	0.000	0.000
292	A	293	NME	0	0.019	0.027	45.429	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )