FMO DATABASE

FMODB ID: MMKVZ

Calculation Name: 3HVE-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HVE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H2C0

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	228
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2470591.746802
FMO2-HF: Nuclear repulsion	2379099.982278
FMO2-HF: Total energy	-91491.764523
FMO2-MP2: Total energy	-91755.829838

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:7:ACE )

Summations of interaction energy for fragment #1(A:7: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.
0.914	1.725	-0.005	-0.321	-0.485	0

Interaction energy analysis for fragmet #1(A:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / 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	9	ASP	-1	-0.816	-0.919	3.844	0.505	1.316	-0.005	-0.321	-0.485
4	A	10	PRO	0	0.059	0.037	6.827	0.179	0.179	0.000	0.000	0.000
5	A	11	GLN	0	-0.041	-0.011	10.113	0.167	0.167	0.000	0.000	0.000
6	A	12	HIS	0	0.040	0.012	8.853	0.096	0.096	0.000	0.000	0.000
7	A	13	ALA	0	0.073	0.036	10.814	0.085	0.085	0.000	0.000	0.000
8	A	14	ALA	0	0.056	0.036	14.165	0.045	0.045	0.000	0.000	0.000
9	A	15	ARG	1	0.814	0.907	8.504	0.207	0.207	0.000	0.000	0.000
10	A	16	LEU	0	-0.027	-0.026	14.326	0.034	0.034	0.000	0.000	0.000
11	A	17	LEU	0	0.003	0.009	16.020	0.020	0.020	0.000	0.000	0.000
12	A	18	ARG	1	0.989	0.988	16.282	0.114	0.114	0.000	0.000	0.000
13	A	19	ALA	0	-0.035	-0.015	18.104	0.015	0.015	0.000	0.000	0.000
14	A	20	LEU	0	0.004	-0.001	19.622	0.007	0.007	0.000	0.000	0.000
15	A	21	SER	0	-0.014	0.004	22.320	0.009	0.009	0.000	0.000	0.000
16	A	22	SER	0	-0.037	-0.022	23.927	0.007	0.007	0.000	0.000	0.000
17	A	23	PHE	0	-0.077	-0.016	22.614	0.007	0.007	0.000	0.000	0.000
18	A	24	ARG	1	0.833	0.900	26.919	0.048	0.048	0.000	0.000	0.000
19	A	25	GLU	-1	-0.851	-0.993	29.794	-0.008	-0.008	0.000	0.000	0.000
20	A	26	GLU	-1	-0.950	-0.986	32.195	-0.016	-0.016	0.000	0.000	0.000
21	A	27	SER	0	-0.108	-0.060	33.426	0.003	0.003	0.000	0.000	0.000
22	A	28	ARG	1	0.876	0.952	29.733	0.000	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.052	-0.039	25.992	0.002	0.002	0.000	0.000	0.000
24	A	30	CYM	-1	-0.783	-0.799	29.677	-0.035	-0.035	0.000	0.000	0.000
25	A	31	ASP	-1	-0.871	-0.920	30.529	-0.036	-0.036	0.000	0.000	0.000
26	A	32	ALA	0	-0.079	-0.056	33.342	0.000	0.000	0.000	0.000	0.000
27	A	33	HIS	0	0.075	0.023	35.683	0.000	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.050	-0.021	35.337	-0.001	-0.001	0.000	0.000	0.000
29	A	35	VAL	0	-0.003	-0.016	38.551	0.002	0.002	0.000	0.000	0.000
30	A	36	LEU	0	0.054	0.023	38.995	-0.002	-0.002	0.000	0.000	0.000
31	A	37	ASP	-1	-0.815	-0.899	43.066	-0.028	-0.028	0.000	0.000	0.000
32	A	38	GLY	0	-0.037	-0.024	46.303	0.001	0.001	0.000	0.000	0.000
33	A	39	GLU	-1	-1.003	-1.009	43.207	-0.023	-0.023	0.000	0.000	0.000
34	A	40	GLU	-1	-0.866	-0.918	41.062	-0.022	-0.022	0.000	0.000	0.000
35	A	41	ILE	0	-0.032	-0.020	35.862	0.000	0.000	0.000	0.000	0.000
36	A	42	PRO	0	0.004	0.024	34.791	-0.002	-0.002	0.000	0.000	0.000
37	A	43	VAL	0	0.013	-0.002	31.920	-0.003	-0.003	0.000	0.000	0.000
38	A	44	GLN	0	0.025	0.013	25.700	0.000	0.000	0.000	0.000	0.000
39	A	45	LYS	1	0.941	0.946	28.985	0.033	0.033	0.000	0.000	0.000
40	A	46	ASN	0	-0.010	-0.009	24.131	-0.002	-0.002	0.000	0.000	0.000
41	A	47	ILE	0	0.016	0.006	23.620	-0.008	-0.008	0.000	0.000	0.000
42	A	48	LEU	0	0.057	0.025	25.813	-0.006	-0.006	0.000	0.000	0.000
43	A	49	ALA	0	0.016	0.010	28.531	-0.002	-0.002	0.000	0.000	0.000
44	A	50	ALA	0	-0.126	-0.074	23.927	-0.003	-0.003	0.000	0.000	0.000
45	A	51	ALA	0	0.021	0.010	25.257	-0.011	-0.011	0.000	0.000	0.000
46	A	52	SER	0	0.031	0.028	27.298	0.002	0.002	0.000	0.000	0.000
47	A	53	PRO	0	-0.033	-0.021	30.249	0.004	0.004	0.000	0.000	0.000
48	A	54	TYR	0	0.046	0.035	32.143	0.005	0.005	0.000	0.000	0.000
49	A	55	ILE	0	0.024	0.005	32.596	0.004	0.004	0.000	0.000	0.000
50	A	56	ARG	1	0.888	0.945	27.717	0.095	0.095	0.000	0.000	0.000
51	A	57	THR	0	-0.029	-0.019	32.627	0.005	0.005	0.000	0.000	0.000
52	A	58	LYS	1	0.882	0.969	35.573	0.044	0.044	0.000	0.000	0.000
53	A	59	LEU	0	-0.035	-0.021	31.902	0.003	0.003	0.000	0.000	0.000
54	A	60	NME	0	-0.031	0.002	34.915	0.003	0.003	0.000	0.000	0.000
55	A	70	ACE	0	0.008	-0.004	37.311	0.001	0.001	0.000	0.000	0.000
56	A	71	TYR	0	-0.033	-0.037	36.956	-0.001	-0.001	0.000	0.000	0.000
57	A	72	LYS	1	0.872	0.936	38.920	0.023	0.023	0.000	0.000	0.000
58	A	73	ILE	0	-0.044	-0.006	36.184	0.000	0.000	0.000	0.000	0.000
59	A	74	GLU	-1	-0.907	-0.963	39.475	-0.027	-0.027	0.000	0.000	0.000
60	A	75	LEU	0	-0.110	-0.045	37.317	-0.002	-0.002	0.000	0.000	0.000
61	A	76	GLU	-1	-0.939	-0.982	41.689	-0.031	-0.031	0.000	0.000	0.000
62	A	77	GLY	0	-0.017	0.003	44.492	-0.001	-0.001	0.000	0.000	0.000
63	A	78	ILE	0	0.022	-0.001	39.085	-0.002	-0.002	0.000	0.000	0.000
64	A	79	SER	0	0.033	0.026	42.808	0.000	0.000	0.000	0.000	0.000
65	A	80	VAL	0	0.026	0.006	40.642	-0.003	-0.003	0.000	0.000	0.000
66	A	81	MET	0	-0.015	-0.014	39.655	-0.001	-0.001	0.000	0.000	0.000
67	A	82	VAL	0	0.054	0.027	37.870	-0.002	-0.002	0.000	0.000	0.000
68	A	83	MET	0	-0.003	0.013	35.731	-0.005	-0.005	0.000	0.000	0.000
69	A	84	ARG	1	0.960	0.980	34.690	0.029	0.029	0.000	0.000	0.000
70	A	85	GLU	-1	-0.846	-0.921	33.274	-0.049	-0.049	0.000	0.000	0.000
71	A	86	ILE	0	-0.015	-0.007	32.304	-0.006	-0.006	0.000	0.000	0.000
72	A	87	LEU	0	-0.015	-0.018	30.367	-0.006	-0.006	0.000	0.000	0.000
73	A	88	ASP	-1	-0.816	-0.901	29.087	-0.056	-0.056	0.000	0.000	0.000
74	A	89	TYR	0	-0.100	-0.045	27.449	-0.009	-0.009	0.000	0.000	0.000
75	A	90	ILE	0	-0.031	-0.017	25.868	-0.010	-0.010	0.000	0.000	0.000
76	A	91	PHE	0	-0.050	-0.036	23.627	-0.010	-0.010	0.000	0.000	0.000
77	A	92	SER	0	-0.078	-0.049	22.973	-0.008	-0.008	0.000	0.000	0.000
78	A	93	GLY	0	-0.026	-0.001	23.200	-0.013	-0.013	0.000	0.000	0.000
79	A	94	GLN	0	-0.076	-0.051	24.752	0.008	0.008	0.000	0.000	0.000
80	A	95	ILE	0	0.025	0.029	27.825	0.005	0.005	0.000	0.000	0.000
81	A	96	ARG	1	0.919	0.955	31.404	0.046	0.046	0.000	0.000	0.000
82	A	97	LEU	0	0.023	0.009	34.328	0.002	0.002	0.000	0.000	0.000
83	A	98	ASN	0	-0.011	-0.001	37.041	-0.001	-0.001	0.000	0.000	0.000
84	A	99	GLU	-1	-0.897	-0.977	40.273	-0.042	-0.042	0.000	0.000	0.000
85	A	100	ASP	-1	-0.885	-0.937	43.635	-0.032	-0.032	0.000	0.000	0.000
86	A	101	THR	0	-0.049	-0.019	40.219	0.001	0.001	0.000	0.000	0.000
87	A	102	ILE	0	0.007	0.010	39.502	-0.002	-0.002	0.000	0.000	0.000
88	A	103	GLN	0	0.005	-0.013	40.516	-0.002	-0.002	0.000	0.000	0.000
89	A	104	ASP	-1	-0.904	-0.938	41.913	-0.038	-0.038	0.000	0.000	0.000
90	A	105	VAL	0	-0.026	-0.035	35.807	-0.001	-0.001	0.000	0.000	0.000
91	A	106	VAL	0	-0.011	0.000	37.445	-0.004	-0.004	0.000	0.000	0.000
92	A	107	GLN	0	0.019	0.027	39.324	-0.001	-0.001	0.000	0.000	0.000
93	A	108	ALA	0	0.020	0.005	37.705	0.000	0.000	0.000	0.000	0.000
94	A	109	ALA	0	-0.014	-0.004	35.023	-0.002	-0.002	0.000	0.000	0.000
95	A	110	ASP	-1	-0.971	-0.991	35.997	-0.057	-0.057	0.000	0.000	0.000
96	A	111	LEU	0	0.016	0.023	38.104	-0.002	-0.002	0.000	0.000	0.000
97	A	112	LEU	0	-0.043	-0.039	34.272	0.000	0.000	0.000	0.000	0.000
98	A	113	LEU	0	-0.058	-0.032	34.016	-0.005	-0.005	0.000	0.000	0.000
99	A	114	LEU	0	0.016	0.021	30.126	-0.005	-0.005	0.000	0.000	0.000
100	A	115	THR	0	0.021	-0.008	30.230	0.003	0.003	0.000	0.000	0.000
101	A	116	ASP	-1	-0.789	-0.862	27.059	-0.105	-0.105	0.000	0.000	0.000
102	A	117	LEU	0	0.056	0.013	28.986	0.001	0.001	0.000	0.000	0.000
103	A	118	LYS	1	0.930	0.961	31.143	0.070	0.070	0.000	0.000	0.000
104	A	119	THR	0	-0.041	-0.025	30.747	0.004	0.004	0.000	0.000	0.000
105	A	120	LEU	0	0.006	0.019	28.404	0.003	0.003	0.000	0.000	0.000
106	A	121	CYS	0	-0.044	-0.013	32.427	0.006	0.006	0.000	0.000	0.000
107	A	122	CYS	0	-0.042	-0.019	35.474	0.005	0.005	0.000	0.000	0.000
108	A	123	GLU	-1	-0.925	-0.952	30.707	-0.096	-0.096	0.000	0.000	0.000
109	A	124	PHE	0	-0.031	-0.035	35.549	0.004	0.004	0.000	0.000	0.000
110	A	125	LEU	0	0.035	-0.005	37.338	0.003	0.003	0.000	0.000	0.000
111	A	126	GLU	-1	-0.879	-0.921	37.621	-0.067	-0.067	0.000	0.000	0.000
112	A	127	GLY	0	-0.056	-0.018	39.247	0.003	0.003	0.000	0.000	0.000
113	A	128	CYS	0	-0.043	-0.018	40.480	0.002	0.002	0.000	0.000	0.000
114	A	129	ILE	0	-0.058	-0.020	43.463	0.003	0.003	0.000	0.000	0.000
115	A	130	ALA	0	-0.003	0.015	45.723	0.000	0.000	0.000	0.000	0.000
116	A	131	ALA	0	-0.023	-0.017	48.937	0.000	0.000	0.000	0.000	0.000
117	A	132	GLU	-1	-0.826	-0.933	51.706	-0.031	-0.031	0.000	0.000	0.000
118	A	133	ASN	0	0.000	0.020	47.512	0.002	0.002	0.000	0.000	0.000
119	A	134	CYS	0	-0.064	-0.028	48.231	-0.002	-0.002	0.000	0.000	0.000
120	A	135	ILE	0	0.004	-0.007	49.878	-0.001	-0.001	0.000	0.000	0.000
121	A	136	GLY	0	0.111	0.068	50.959	-0.001	-0.001	0.000	0.000	0.000
122	A	137	ILE	0	-0.008	-0.015	44.490	-0.001	-0.001	0.000	0.000	0.000
123	A	138	ARG	1	0.857	0.938	46.490	0.036	0.036	0.000	0.000	0.000
124	A	139	ASP	-1	-0.825	-0.908	48.656	-0.034	-0.034	0.000	0.000	0.000
125	A	140	PHE	0	0.005	-0.006	42.426	-0.001	-0.001	0.000	0.000	0.000
126	A	141	ALA	0	0.012	0.000	44.061	-0.002	-0.002	0.000	0.000	0.000
127	A	142	LEU	0	-0.031	0.007	44.788	-0.002	-0.002	0.000	0.000	0.000
128	A	143	HIS	0	-0.032	-0.016	46.108	0.001	0.001	0.000	0.000	0.000
129	A	144	TYR	0	-0.040	-0.007	41.966	0.000	0.000	0.000	0.000	0.000
130	A	145	CYS	0	-0.030	-0.022	42.088	-0.003	-0.003	0.000	0.000	0.000
131	A	146	LEU	0	-0.023	-0.003	39.154	-0.004	-0.004	0.000	0.000	0.000
132	A	147	HIS	0	0.011	-0.015	40.157	0.001	0.001	0.000	0.000	0.000
133	A	148	HIS	0	-0.037	-0.034	38.382	0.003	0.003	0.000	0.000	0.000
134	A	149	VAL	0	0.070	0.043	39.333	0.002	0.002	0.000	0.000	0.000
135	A	150	HIS	0	-0.023	-0.021	41.730	0.003	0.003	0.000	0.000	0.000
136	A	151	TYR	0	-0.036	-0.014	42.876	0.002	0.002	0.000	0.000	0.000
137	A	152	LEU	0	0.043	0.026	39.908	0.003	0.003	0.000	0.000	0.000
138	A	153	ALA	0	0.028	0.019	44.308	0.002	0.002	0.000	0.000	0.000
139	A	154	THR	0	-0.025	-0.007	46.965	0.003	0.003	0.000	0.000	0.000
140	A	155	GLU	-1	-0.894	-0.950	45.507	-0.047	-0.047	0.000	0.000	0.000
141	A	156	TYR	0	-0.031	-0.011	47.191	0.003	0.003	0.000	0.000	0.000
142	A	157	LEU	0	0.042	-0.002	49.338	0.002	0.002	0.000	0.000	0.000
143	A	158	GLU	-1	-0.907	-0.958	51.582	-0.037	-0.037	0.000	0.000	0.000
144	A	159	THR	0	-0.046	-0.027	50.311	0.002	0.002	0.000	0.000	0.000
145	A	160	HIS	1	0.838	0.910	49.672	0.037	0.037	0.000	0.000	0.000
146	A	161	PHE	0	0.034	0.038	54.220	0.001	0.001	0.000	0.000	0.000
147	A	162	ARG	1	0.838	0.916	55.990	0.031	0.031	0.000	0.000	0.000
148	A	163	ASP	-1	-0.874	-0.937	55.720	-0.029	-0.029	0.000	0.000	0.000
149	A	164	VAL	0	0.038	0.040	54.259	0.001	0.001	0.000	0.000	0.000
150	A	165	SER	0	-0.055	-0.052	56.966	0.001	0.001	0.000	0.000	0.000
151	A	166	SER	0	-0.140	-0.088	59.929	0.001	0.001	0.000	0.000	0.000
152	A	167	THR	0	0.021	0.015	55.704	0.000	0.000	0.000	0.000	0.000
153	A	168	GLU	-1	-0.866	-0.943	58.683	-0.023	-0.023	0.000	0.000	0.000
154	A	169	GLU	-1	-0.841	-0.916	53.130	-0.031	-0.031	0.000	0.000	0.000
155	A	170	PHE	0	-0.060	-0.036	57.330	0.000	0.000	0.000	0.000	0.000
156	A	171	LEU	0	-0.010	-0.007	59.211	0.001	0.001	0.000	0.000	0.000
157	A	172	GLU	-1	-1.067	-1.025	59.410	-0.023	-0.023	0.000	0.000	0.000
158	A	173	LEU	0	0.068	0.051	58.030	0.000	0.000	0.000	0.000	0.000
159	A	174	SER	0	0.003	-0.009	60.854	0.001	0.001	0.000	0.000	0.000
160	A	175	PRO	0	0.039	0.012	62.582	-0.001	-0.001	0.000	0.000	0.000
161	A	176	GLN	0	0.021	-0.006	62.138	-0.001	-0.001	0.000	0.000	0.000
162	A	177	LYS	1	0.868	0.930	55.112	0.031	0.031	0.000	0.000	0.000
163	A	178	LEU	0	0.082	0.024	59.448	-0.001	-0.001	0.000	0.000	0.000
164	A	179	LYS	1	0.871	0.939	60.263	0.027	0.027	0.000	0.000	0.000
165	A	180	GLU	-1	-0.959	-1.003	55.283	-0.033	-0.033	0.000	0.000	0.000
166	A	181	VAL	0	-0.016	-0.002	56.862	-0.001	-0.001	0.000	0.000	0.000
167	A	182	ILE	0	-0.038	-0.023	58.186	0.000	0.000	0.000	0.000	0.000
168	A	183	SER	0	-0.104	-0.029	58.287	0.000	0.000	0.000	0.000	0.000
169	A	184	LEU	0	0.048	0.024	53.883	0.000	0.000	0.000	0.000	0.000
170	A	185	GLU	-1	-0.933	-0.934	56.520	-0.031	-0.031	0.000	0.000	0.000
171	A	186	NME	0	-0.099	-0.056	56.066	0.000	0.000	0.000	0.000	0.000
172	A	192	ACE	0	0.052	0.010	67.260	0.000	0.000	0.000	0.000	0.000
173	A	193	ARG	1	0.838	0.867	67.171	0.021	0.021	0.000	0.000	0.000
174	A	194	TYR	0	0.068	0.036	60.358	0.001	0.001	0.000	0.000	0.000
175	A	195	VAL	0	0.078	0.052	62.163	0.000	0.000	0.000	0.000	0.000
176	A	196	PHE	0	0.029	-0.007	64.609	0.000	0.000	0.000	0.000	0.000
177	A	197	GLU	-1	-0.859	-0.898	67.173	-0.020	-0.020	0.000	0.000	0.000
178	A	198	ALA	0	-0.001	0.003	63.334	0.000	0.000	0.000	0.000	0.000
179	A	199	VAL	0	0.007	-0.002	65.459	0.000	0.000	0.000	0.000	0.000
180	A	200	ILE	0	-0.020	-0.016	67.261	0.001	0.001	0.000	0.000	0.000
181	A	201	ARG	1	0.920	0.962	63.346	0.023	0.023	0.000	0.000	0.000
182	A	202	TRP	0	-0.013	0.014	63.780	0.001	0.001	0.000	0.000	0.000
183	A	203	ILE	0	-0.062	-0.014	66.993	0.000	0.000	0.000	0.000	0.000
184	A	204	ALA	0	0.051	0.036	67.990	0.000	0.000	0.000	0.000	0.000
185	A	205	HIS	0	0.025	0.008	68.755	0.000	0.000	0.000	0.000	0.000
186	A	206	ASP	-1	-0.724	-0.838	72.544	-0.016	-0.016	0.000	0.000	0.000
187	A	207	THR	0	0.060	-0.006	74.737	0.000	0.000	0.000	0.000	0.000
188	A	208	GLU	-1	-1.029	-0.993	75.437	-0.015	-0.015	0.000	0.000	0.000
189	A	209	ILE	0	-0.069	-0.034	71.013	0.000	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.823	0.926	65.087	0.021	0.021	0.000	0.000	0.000
191	A	211	LYS	1	0.809	0.935	72.018	0.016	0.016	0.000	0.000	0.000
192	A	212	VAL	0	-0.014	-0.008	74.322	0.001	0.001	0.000	0.000	0.000
193	A	213	HIS	0	0.090	0.027	70.722	0.000	0.000	0.000	0.000	0.000
194	A	214	MET	0	-0.033	0.013	73.945	0.000	0.000	0.000	0.000	0.000
195	A	215	LYS	1	0.853	0.921	75.280	0.015	0.015	0.000	0.000	0.000
196	A	216	ASP	-1	-0.852	-0.942	73.157	-0.018	-0.018	0.000	0.000	0.000
197	A	217	VAL	0	-0.021	-0.005	71.266	0.000	0.000	0.000	0.000	0.000
198	A	218	MET	0	-0.031	-0.018	73.564	0.000	0.000	0.000	0.000	0.000
199	A	219	SER	0	-0.043	-0.006	76.448	0.000	0.000	0.000	0.000	0.000
200	A	220	ALA	0	0.050	0.018	71.769	0.000	0.000	0.000	0.000	0.000
201	A	221	LEU	0	-0.009	-0.018	73.352	0.000	0.000	0.000	0.000	0.000
202	A	222	TRP	0	-0.065	-0.021	74.766	0.000	0.000	0.000	0.000	0.000
203	A	223	VAL	0	0.013	0.000	74.198	0.000	0.000	0.000	0.000	0.000
204	A	224	SER	0	0.065	0.038	71.305	0.000	0.000	0.000	0.000	0.000
205	A	225	GLY	0	-0.115	-0.045	73.352	0.000	0.000	0.000	0.000	0.000
206	A	226	LEU	0	-0.092	-0.047	75.984	0.001	0.001	0.000	0.000	0.000
207	A	227	ASP	-1	-0.902	-0.935	72.466	-0.020	-0.020	0.000	0.000	0.000
208	A	228	SER	0	-0.061	-0.050	71.766	0.000	0.000	0.000	0.000	0.000
209	A	229	SER	0	0.014	0.003	73.332	0.000	0.000	0.000	0.000	0.000
210	A	230	TYR	0	0.000	0.007	73.224	0.000	0.000	0.000	0.000	0.000
211	A	231	LEU	0	0.013	0.015	71.145	0.000	0.000	0.000	0.000	0.000
212	A	232	ARG	1	0.947	0.958	74.224	0.016	0.016	0.000	0.000	0.000
213	A	233	GLU	-1	-0.867	-0.944	76.889	-0.016	-0.016	0.000	0.000	0.000
214	A	234	GLN	0	-0.041	-0.008	70.696	0.000	0.000	0.000	0.000	0.000
215	A	235	MET	0	-0.007	0.022	70.806	0.000	0.000	0.000	0.000	0.000
216	A	236	LEU	0	-0.071	-0.043	74.227	0.000	0.000	0.000	0.000	0.000
217	A	237	ASN	0	-0.069	-0.037	75.498	0.001	0.001	0.000	0.000	0.000
218	A	238	GLU	-1	-0.823	-0.905	70.835	-0.018	-0.018	0.000	0.000	0.000
219	A	239	PRO	0	-0.016	0.008	72.762	0.001	0.001	0.000	0.000	0.000
220	A	240	LEU	0	0.016	-0.008	71.058	0.000	0.000	0.000	0.000	0.000
221	A	241	VAL	0	0.005	-0.014	74.904	0.000	0.000	0.000	0.000	0.000
222	A	242	ARG	1	0.815	0.879	75.240	0.016	0.016	0.000	0.000	0.000
223	A	243	GLH	0	0.019	-0.037	73.534	0.000	0.000	0.000	0.000	0.000
224	A	244	ILE	0	-0.051	-0.027	76.252	0.000	0.000	0.000	0.000	0.000
225	A	245	VAL	0	-0.050	-0.022	79.081	0.000	0.000	0.000	0.000	0.000
226	A	246	LYN	0	-0.016	0.017	79.239	0.000	0.000	0.000	0.000	0.000
227	A	247	GLU	-1	-0.775	-0.888	78.907	-0.016	-0.016	0.000	0.000	0.000
228	A	248	NME	0	-0.024	0.008	82.244	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ACE )