FMO DATABASE

FMODB ID: MMGGZ

Calculation Name: 2AJA-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AJA

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZSV0

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	349
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5145316.822339
FMO2-HF: Nuclear repulsion	5006040.164901
FMO2-HF: Total energy	-139276.657438
FMO2-MP2: Total energy	-139680.01608

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: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.
0.35	1.119	-0.005	-0.366	-0.398	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 : 0.003 / q_NPA : -0.010

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	LEU	0	0.028	0.029	3.843	0.850	1.619	-0.005	-0.366	-0.398
4	A	5	THR	0	0.007	-0.015	6.946	0.088	0.088	0.000	0.000	0.000
5	A	6	ILE	0	-0.043	-0.011	9.350	0.075	0.075	0.000	0.000	0.000
6	A	7	HIS	0	0.054	0.020	13.000	0.001	0.001	0.000	0.000	0.000
7	A	8	ASN	0	-0.011	-0.008	15.286	-0.013	-0.013	0.000	0.000	0.000
8	A	9	ILE	0	0.088	0.067	18.151	-0.023	-0.023	0.000	0.000	0.000
9	A	10	GLU	-1	-0.810	-0.925	20.419	-0.112	-0.112	0.000	0.000	0.000
10	A	11	ASN	0	-0.184	-0.093	15.914	0.012	0.012	0.000	0.000	0.000
11	A	12	TYR	0	0.030	-0.012	15.899	-0.047	-0.047	0.000	0.000	0.000
12	A	13	GLU	-1	-0.948	-0.985	17.895	-0.149	-0.149	0.000	0.000	0.000
13	A	14	ASN	0	-0.029	-0.013	18.685	0.015	0.015	0.000	0.000	0.000
14	A	15	ASP	-1	-0.845	-0.918	14.490	-0.420	-0.420	0.000	0.000	0.000
15	A	16	PRO	0	-0.085	-0.061	17.537	0.008	0.008	0.000	0.000	0.000
16	A	17	GLN	0	0.009	-0.002	16.156	0.047	0.047	0.000	0.000	0.000
17	A	18	LEU	0	0.033	0.019	12.871	0.008	0.008	0.000	0.000	0.000
18	A	19	ARG	1	0.934	0.993	16.694	0.193	0.193	0.000	0.000	0.000
19	A	20	LEU	0	-0.106	-0.040	20.030	0.027	0.027	0.000	0.000	0.000
20	A	21	ILE	0	-0.034	-0.012	16.442	0.016	0.016	0.000	0.000	0.000
21	A	22	PRO	0	0.010	0.015	20.444	0.004	0.004	0.000	0.000	0.000
22	A	23	TRP	0	0.058	0.026	17.840	-0.019	-0.019	0.000	0.000	0.000
23	A	24	ILE	0	0.054	0.027	20.344	-0.008	-0.008	0.000	0.000	0.000
24	A	25	LEU	0	0.022	0.011	20.367	0.000	0.000	0.000	0.000	0.000
25	A	26	TRP	0	-0.013	0.002	11.317	-0.032	-0.032	0.000	0.000	0.000
26	A	27	GLU	-1	-0.849	-0.926	15.827	-0.151	-0.151	0.000	0.000	0.000
27	A	28	ASN	0	-0.070	-0.048	17.957	0.024	0.024	0.000	0.000	0.000
28	A	29	LEU	0	-0.039	-0.020	17.965	0.008	0.008	0.000	0.000	0.000
29	A	30	PHE	0	-0.061	-0.045	13.141	-0.004	-0.004	0.000	0.000	0.000
30	A	31	GLN	0	-0.013	0.011	12.471	-0.070	-0.070	0.000	0.000	0.000
31	A	32	HIS	0	0.001	-0.007	12.362	-0.011	-0.011	0.000	0.000	0.000
32	A	33	PHE	0	-0.025	0.002	7.158	-0.060	-0.060	0.000	0.000	0.000
33	A	34	ILE	0	-0.003	0.011	8.506	0.098	0.098	0.000	0.000	0.000
34	A	35	SER	0	0.011	-0.006	6.894	-0.620	-0.620	0.000	0.000	0.000
35	A	36	ALA	0	0.093	0.026	5.726	0.075	0.075	0.000	0.000	0.000
36	A	37	ASN	0	-0.091	-0.047	7.649	0.164	0.164	0.000	0.000	0.000
37	A	38	GLU	-1	-0.781	-0.906	10.468	-0.467	-0.467	0.000	0.000	0.000
38	A	39	LEU	0	0.064	0.030	9.624	0.095	0.095	0.000	0.000	0.000
39	A	40	SER	0	0.007	0.010	12.023	0.101	0.101	0.000	0.000	0.000
40	A	41	LEU	0	-0.025	-0.024	13.663	0.081	0.081	0.000	0.000	0.000
41	A	42	MET	0	-0.023	-0.005	15.544	0.027	0.027	0.000	0.000	0.000
42	A	43	THR	0	-0.047	-0.017	14.750	0.033	0.033	0.000	0.000	0.000
43	A	44	LEU	0	-0.020	0.011	16.421	0.039	0.039	0.000	0.000	0.000
44	A	45	SER	0	-0.014	-0.020	19.266	0.009	0.009	0.000	0.000	0.000
45	A	46	TYR	0	0.027	-0.006	21.754	-0.013	-0.013	0.000	0.000	0.000
46	A	47	LYS	1	0.956	0.958	23.364	0.099	0.099	0.000	0.000	0.000
47	A	48	GLU	-1	-0.896	-0.944	20.799	-0.178	-0.178	0.000	0.000	0.000
48	A	49	ALA	0	0.048	0.035	18.767	-0.006	-0.006	0.000	0.000	0.000
49	A	50	ILE	0	0.004	-0.005	19.382	-0.008	-0.008	0.000	0.000	0.000
50	A	51	HIS	0	-0.072	-0.030	21.073	0.014	0.014	0.000	0.000	0.000
51	A	52	ILE	0	-0.043	-0.020	15.753	0.009	0.009	0.000	0.000	0.000
52	A	53	PHE	0	-0.054	-0.033	17.695	0.004	0.004	0.000	0.000	0.000
53	A	54	LEU	0	-0.004	0.012	16.182	0.032	0.032	0.000	0.000	0.000
54	A	55	PRO	0	-0.035	0.010	16.707	-0.030	-0.030	0.000	0.000	0.000
55	A	56	GLY	0	0.071	0.037	17.370	-0.008	-0.008	0.000	0.000	0.000
56	A	57	THR	0	-0.060	-0.031	18.013	0.020	0.020	0.000	0.000	0.000
57	A	58	LYS	1	0.929	0.947	16.311	0.117	0.117	0.000	0.000	0.000
58	A	59	ASN	0	0.035	-0.005	19.068	-0.028	-0.028	0.000	0.000	0.000
59	A	60	MET	0	-0.029	-0.011	16.219	-0.011	-0.011	0.000	0.000	0.000
60	A	61	GLU	-1	-0.854	-0.913	14.554	-0.201	-0.201	0.000	0.000	0.000
61	A	62	GLN	0	0.102	0.066	16.374	-0.030	-0.030	0.000	0.000	0.000
62	A	63	VAL	0	0.027	0.023	19.119	-0.016	-0.016	0.000	0.000	0.000
63	A	64	ARG	1	0.832	0.925	11.221	0.476	0.476	0.000	0.000	0.000
64	A	65	GLN	0	0.022	0.017	14.231	0.010	0.010	0.000	0.000	0.000
65	A	66	LEU	0	-0.038	-0.010	17.024	0.002	0.002	0.000	0.000	0.000
66	A	67	LEU	0	-0.003	-0.010	19.030	0.012	0.012	0.000	0.000	0.000
67	A	68	CYS	0	-0.033	-0.019	15.625	-0.013	-0.013	0.000	0.000	0.000
68	A	69	LEU	0	-0.006	0.005	18.120	0.011	0.011	0.000	0.000	0.000
69	A	70	TYR	0	0.014	-0.007	20.671	0.018	0.018	0.000	0.000	0.000
70	A	71	TYR	0	0.005	-0.013	20.879	0.021	0.021	0.000	0.000	0.000
71	A	72	ALA	0	0.018	0.027	19.935	0.000	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.018	-0.019	20.171	0.035	0.035	0.000	0.000	0.000
73	A	74	TYR	0	-0.008	0.012	24.652	0.018	0.018	0.000	0.000	0.000
74	A	75	ASN	0	-0.007	-0.030	27.257	0.008	0.008	0.000	0.000	0.000
75	A	76	ARG	1	1.007	0.991	27.031	0.124	0.124	0.000	0.000	0.000
76	A	77	ASN	0	-0.042	-0.022	28.619	-0.008	-0.008	0.000	0.000	0.000
77	A	78	ALA	0	0.069	0.061	26.879	0.007	0.007	0.000	0.000	0.000
78	A	79	LYS	1	0.830	0.929	28.830	0.101	0.101	0.000	0.000	0.000
79	A	80	GLN	0	0.016	-0.002	30.946	0.008	0.008	0.000	0.000	0.000
80	A	81	LEU	0	0.042	0.020	23.574	0.001	0.001	0.000	0.000	0.000
81	A	82	TRP	0	0.034	0.017	25.718	-0.010	-0.010	0.000	0.000	0.000
82	A	83	SER	0	0.008	0.014	29.121	0.003	0.003	0.000	0.000	0.000
83	A	84	ASP	-1	-0.868	-0.943	26.753	-0.114	-0.114	0.000	0.000	0.000
84	A	85	ALA	0	0.009	0.007	24.813	-0.002	-0.002	0.000	0.000	0.000
85	A	86	HIS	0	0.050	0.020	25.732	-0.005	-0.005	0.000	0.000	0.000
86	A	87	LYS	1	0.845	0.937	28.146	0.105	0.105	0.000	0.000	0.000
87	A	88	LYS	1	0.844	0.930	22.912	0.137	0.137	0.000	0.000	0.000
88	A	89	GLY	0	0.053	0.022	23.690	0.003	0.003	0.000	0.000	0.000
89	A	90	ILE	0	-0.055	-0.025	20.966	-0.009	-0.009	0.000	0.000	0.000
90	A	91	LYS	1	0.923	0.942	24.087	0.092	0.092	0.000	0.000	0.000
91	A	92	SER	0	0.072	0.020	26.321	-0.004	-0.004	0.000	0.000	0.000
92	A	93	GLU	-1	-0.839	-0.919	26.868	-0.076	-0.076	0.000	0.000	0.000
93	A	94	VAL	0	-0.009	0.001	22.165	-0.003	-0.003	0.000	0.000	0.000
94	A	95	ILE	0	0.008	-0.004	25.322	-0.010	-0.010	0.000	0.000	0.000
95	A	96	CYS	0	-0.006	0.021	27.256	0.003	0.003	0.000	0.000	0.000
96	A	97	PHE	0	-0.002	-0.002	24.613	0.001	0.001	0.000	0.000	0.000
97	A	98	VAL	0	0.026	0.006	23.178	-0.002	-0.002	0.000	0.000	0.000
98	A	99	ALA	0	0.005	0.048	25.828	-0.002	-0.002	0.000	0.000	0.000
99	A	100	ALA	0	-0.007	-0.004	29.363	0.003	0.003	0.000	0.000	0.000
100	A	101	ILE	0	-0.009	0.011	23.723	0.002	0.002	0.000	0.000	0.000
101	A	102	THR	0	-0.052	-0.063	25.282	0.004	0.004	0.000	0.000	0.000
102	A	103	GLY	0	0.031	0.036	27.733	0.004	0.004	0.000	0.000	0.000
103	A	104	CYS	0	-0.091	-0.009	29.866	0.007	0.007	0.000	0.000	0.000
104	A	105	SER	0	0.080	0.027	31.747	-0.001	-0.001	0.000	0.000	0.000
105	A	106	SER	0	0.003	0.002	32.758	-0.001	-0.001	0.000	0.000	0.000
106	A	107	ALA	0	0.027	-0.005	29.948	0.001	0.001	0.000	0.000	0.000
107	A	108	LEU	0	0.035	-0.006	31.769	0.002	0.002	0.000	0.000	0.000
108	A	109	ASP	-1	-0.894	-0.949	34.380	-0.063	-0.063	0.000	0.000	0.000
109	A	110	THR	0	-0.081	-0.034	32.856	0.001	0.001	0.000	0.000	0.000
110	A	111	LEU	0	-0.048	-0.038	30.640	0.002	0.002	0.000	0.000	0.000
111	A	112	CYM	-1	-0.869	-0.908	34.908	-0.052	-0.052	0.000	0.000	0.000
112	A	113	LEU	0	-0.051	-0.018	37.321	0.004	0.004	0.000	0.000	0.000
113	A	114	LEU	0	-0.080	-0.061	34.342	-0.001	-0.001	0.000	0.000	0.000
114	A	115	LEU	0	-0.020	0.037	38.136	0.000	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.028	-0.012	41.141	0.001	0.001	0.000	0.000	0.000
116	A	117	SER	0	-0.012	-0.025	41.722	-0.001	-0.001	0.000	0.000	0.000
117	A	118	ASP	-1	-0.876	-0.947	35.801	-0.051	-0.051	0.000	0.000	0.000
118	A	119	GLH	0	0.056	-0.004	36.228	-0.002	-0.002	0.000	0.000	0.000
119	A	120	ILE	0	-0.069	-0.021	37.204	-0.001	-0.001	0.000	0.000	0.000
120	A	121	VAL	0	0.033	0.023	35.523	0.002	0.002	0.000	0.000	0.000
121	A	122	LYN	0	0.003	0.025	32.315	-0.004	-0.004	0.000	0.000	0.000
122	A	123	VAL	0	-0.065	-0.045	32.482	-0.005	-0.005	0.000	0.000	0.000
123	A	124	ILE	0	-0.018	-0.034	34.373	0.001	0.001	0.000	0.000	0.000
124	A	125	GLN	0	-0.025	-0.003	33.349	-0.004	-0.004	0.000	0.000	0.000
125	A	126	ALA	0	0.010	0.014	29.543	0.002	0.002	0.000	0.000	0.000
126	A	127	GLU	-1	-0.906	-0.960	25.534	-0.070	-0.070	0.000	0.000	0.000
127	A	128	ASN	0	0.017	-0.008	29.621	-0.001	-0.001	0.000	0.000	0.000
128	A	129	TYR	0	0.006	-0.042	32.996	0.001	0.001	0.000	0.000	0.000
129	A	130	GLN	0	-0.017	0.012	24.691	0.003	0.003	0.000	0.000	0.000
130	A	131	ALA	0	-0.003	-0.005	30.024	-0.004	-0.004	0.000	0.000	0.000
131	A	132	PHE	0	0.046	-0.001	30.984	-0.002	-0.002	0.000	0.000	0.000
132	A	133	ARG	1	0.854	0.924	29.187	0.055	0.055	0.000	0.000	0.000
133	A	134	LEU	0	0.022	0.009	25.588	-0.001	-0.001	0.000	0.000	0.000
134	A	135	ALA	0	0.008	0.028	29.601	-0.003	-0.003	0.000	0.000	0.000
135	A	136	ALA	0	-0.028	-0.012	32.403	0.001	0.001	0.000	0.000	0.000
136	A	137	GLU	-1	-0.913	-0.957	27.291	-0.081	-0.081	0.000	0.000	0.000
137	A	138	ASN	0	-0.061	-0.047	27.348	-0.005	-0.005	0.000	0.000	0.000
138	A	139	GLY	0	0.011	0.015	30.940	0.000	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.023	-0.017	29.472	0.008	0.008	0.000	0.000	0.000
140	A	141	LEU	0	-0.013	-0.019	34.786	0.002	0.002	0.000	0.000	0.000
141	A	142	HIS	0	-0.036	-0.039	34.451	0.006	0.006	0.000	0.000	0.000
142	A	143	VAL	0	0.008	0.013	32.890	0.001	0.001	0.000	0.000	0.000
143	A	144	LEU	0	0.029	0.009	35.950	0.002	0.002	0.000	0.000	0.000
144	A	145	ASN	0	0.012	-0.012	37.531	0.003	0.003	0.000	0.000	0.000
145	A	146	ARG	1	0.916	0.957	37.826	0.060	0.060	0.000	0.000	0.000
146	A	147	LEU	0	-0.005	0.009	34.264	0.001	0.001	0.000	0.000	0.000
147	A	148	CYS	0	-0.057	-0.024	38.597	0.003	0.003	0.000	0.000	0.000
148	A	149	GLU	-1	-0.975	-0.989	41.827	-0.043	-0.043	0.000	0.000	0.000
149	A	150	LEU	0	-0.070	-0.021	38.068	0.002	0.002	0.000	0.000	0.000
150	A	151	ALA	0	0.030	-0.008	40.125	0.000	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.010	0.018	42.260	0.001	0.001	0.000	0.000	0.000
152	A	153	THR	0	-0.015	-0.010	45.538	0.001	0.001	0.000	0.000	0.000
153	A	154	GLU	-1	-0.790	-0.869	39.812	-0.036	-0.036	0.000	0.000	0.000
154	A	155	ILE	0	-0.016	-0.014	41.754	-0.001	-0.001	0.000	0.000	0.000
155	A	156	MET	0	0.020	0.026	42.302	-0.001	-0.001	0.000	0.000	0.000
156	A	157	ALA	0	0.008	0.010	40.445	0.000	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.019	-0.004	37.664	-0.002	-0.002	0.000	0.000	0.000
158	A	159	ILE	0	-0.013	0.006	38.021	-0.002	-0.002	0.000	0.000	0.000
159	A	160	GLN	0	-0.034	-0.041	39.829	0.000	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.004	0.022	35.702	0.002	0.002	0.000	0.000	0.000
161	A	162	GLU	-1	-0.918	-0.969	32.053	-0.039	-0.039	0.000	0.000	0.000
162	A	163	ASN	0	-0.029	-0.018	35.545	0.001	0.001	0.000	0.000	0.000
163	A	164	TYR	0	-0.012	-0.012	38.057	0.000	0.000	0.000	0.000	0.000
164	A	165	HIS	0	0.027	0.030	29.779	-0.002	-0.002	0.000	0.000	0.000
165	A	166	ALA	0	0.058	0.027	34.952	-0.002	-0.002	0.000	0.000	0.000
166	A	167	PHE	0	0.047	0.009	35.934	-0.001	-0.001	0.000	0.000	0.000
167	A	168	ARG	1	0.834	0.910	33.987	0.033	0.033	0.000	0.000	0.000
168	A	169	LEU	0	0.017	0.018	30.009	0.001	0.001	0.000	0.000	0.000
169	A	170	ALA	0	0.000	0.008	33.670	-0.002	-0.002	0.000	0.000	0.000
170	A	171	ALA	0	-0.040	-0.031	36.034	0.000	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.874	-0.954	31.822	-0.048	-0.048	0.000	0.000	0.000
172	A	173	ASN	0	-0.023	-0.016	30.512	-0.003	-0.003	0.000	0.000	0.000
173	A	174	GLY	0	-0.016	-0.010	34.040	-0.001	-0.001	0.000	0.000	0.000
174	A	175	HIS	0	0.000	0.004	32.479	0.005	0.005	0.000	0.000	0.000
175	A	176	LEU	0	-0.008	-0.011	38.021	0.002	0.002	0.000	0.000	0.000
176	A	177	HIS	0	-0.043	-0.019	37.429	0.005	0.005	0.000	0.000	0.000
177	A	178	VAL	0	0.018	0.011	36.766	0.001	0.001	0.000	0.000	0.000
178	A	179	LEU	0	-0.018	-0.004	39.654	0.001	0.001	0.000	0.000	0.000
179	A	180	ASN	0	-0.010	-0.015	42.086	0.003	0.003	0.000	0.000	0.000
180	A	181	ARG	1	0.963	0.993	42.777	0.040	0.040	0.000	0.000	0.000
181	A	182	LEU	0	0.003	0.005	39.039	0.001	0.001	0.000	0.000	0.000
182	A	183	CYS	0	-0.054	-0.023	43.467	0.002	0.002	0.000	0.000	0.000
183	A	184	GLU	-1	-0.928	-0.972	46.748	-0.032	-0.032	0.000	0.000	0.000
184	A	185	LEU	0	-0.102	-0.049	42.662	0.001	0.001	0.000	0.000	0.000
185	A	186	ALA	0	0.045	0.011	46.585	0.001	0.001	0.000	0.000	0.000
186	A	187	PRO	0	0.047	0.044	48.255	0.000	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.086	-0.057	49.960	0.001	0.001	0.000	0.000	0.000
188	A	189	GLU	-1	-0.779	-0.873	45.533	-0.022	-0.022	0.000	0.000	0.000
189	A	190	ALA	0	-0.002	0.008	46.490	0.000	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.025	-0.024	46.750	0.000	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.028	0.021	45.905	0.001	0.001	0.000	0.000	0.000
192	A	193	MET	0	0.006	0.003	42.402	-0.001	-0.001	0.000	0.000	0.000
193	A	194	ILE	0	-0.033	-0.013	42.242	-0.001	-0.001	0.000	0.000	0.000
194	A	195	GLN	0	0.003	-0.011	43.903	0.001	0.001	0.000	0.000	0.000
195	A	196	ALA	0	-0.025	0.001	40.436	0.001	0.001	0.000	0.000	0.000
196	A	197	GLU	-1	-0.941	-0.969	36.414	-0.022	-0.022	0.000	0.000	0.000
197	A	198	ASN	0	0.021	0.011	39.596	0.000	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.001	-0.001	41.621	0.000	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.035	-0.005	31.983	0.002	0.002	0.000	0.000	0.000
200	A	201	ALA	0	0.041	0.006	38.322	-0.001	-0.001	0.000	0.000	0.000
201	A	202	PHE	0	0.029	-0.007	39.204	-0.001	-0.001	0.000	0.000	0.000
202	A	203	ARG	1	0.815	0.901	36.988	0.021	0.021	0.000	0.000	0.000
203	A	204	TRP	0	0.036	0.016	32.873	0.001	0.001	0.000	0.000	0.000
204	A	205	ALA	0	0.014	0.029	36.110	-0.002	-0.002	0.000	0.000	0.000
205	A	206	ALA	0	-0.023	-0.003	38.419	0.000	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.024	0.032	34.246	0.002	0.002	0.000	0.000	0.000
207	A	208	GLY	0	0.055	0.022	35.566	-0.002	-0.002	0.000	0.000	0.000
208	A	209	ARG	1	0.864	0.909	35.593	0.038	0.038	0.000	0.000	0.000
209	A	210	GLY	0	0.029	0.031	37.773	0.002	0.002	0.000	0.000	0.000
210	A	211	HIS	0	0.016	0.017	34.609	0.001	0.001	0.000	0.000	0.000
211	A	212	HIS	0	-0.001	-0.025	39.979	0.000	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.025	-0.010	40.526	0.002	0.002	0.000	0.000	0.000
213	A	214	VAL	0	0.028	0.032	39.571	0.001	0.001	0.000	0.000	0.000
214	A	215	ILE	0	0.008	0.010	42.145	0.002	0.002	0.000	0.000	0.000
215	A	216	ASN	0	0.035	0.007	44.779	0.003	0.003	0.000	0.000	0.000
216	A	217	PHE	0	0.021	0.019	45.118	0.001	0.001	0.000	0.000	0.000
217	A	218	LEU	0	0.027	0.008	42.238	0.001	0.001	0.000	0.000	0.000
218	A	219	LEU	0	-0.083	-0.039	46.904	0.002	0.002	0.000	0.000	0.000
219	A	220	ASP	-1	-0.908	-0.940	49.923	-0.021	-0.021	0.000	0.000	0.000
220	A	221	CYS	0	-0.073	-0.017	49.420	0.001	0.001	0.000	0.000	0.000
221	A	222	PRO	0	0.024	0.002	51.849	0.000	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.069	0.031	50.574	0.001	0.001	0.000	0.000	0.000
223	A	224	MET	0	-0.021	0.006	45.401	0.000	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.004	-0.006	49.352	0.000	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.029	-0.013	51.661	0.001	0.001	0.000	0.000	0.000
226	A	227	TYR	0	0.042	-0.001	44.111	0.001	0.001	0.000	0.000	0.000
227	A	228	ALA	0	0.006	-0.006	47.593	0.001	0.001	0.000	0.000	0.000
228	A	229	GLU	-1	-0.756	-0.844	48.787	-0.011	-0.011	0.000	0.000	0.000
229	A	230	ILE	0	-0.018	-0.006	50.339	0.001	0.001	0.000	0.000	0.000
230	A	231	HIS	1	0.782	0.915	46.879	0.013	0.013	0.000	0.000	0.000
231	A	232	GLU	-1	-0.900	-0.965	48.349	-0.010	-0.010	0.000	0.000	0.000
232	A	233	PHE	0	-0.050	0.004	43.539	0.000	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.885	-0.948	42.842	-0.013	-0.013	0.000	0.000	0.000
234	A	235	TYR	0	-0.064	-0.049	42.503	-0.002	-0.002	0.000	0.000	0.000
235	A	236	GLY	0	0.040	0.017	47.110	0.001	0.001	0.000	0.000	0.000
236	A	237	GLU	-1	-0.904	-0.954	49.122	-0.014	-0.014	0.000	0.000	0.000
237	A	238	LYS	1	0.880	0.960	41.584	0.025	0.025	0.000	0.000	0.000
238	A	239	TYR	0	-0.029	-0.034	41.325	-0.001	-0.001	0.000	0.000	0.000
239	A	240	VAL	0	0.074	0.028	48.341	0.000	0.000	0.000	0.000	0.000
240	A	241	ASN	0	0.060	0.039	51.231	0.000	0.000	0.000	0.000	0.000
241	A	242	PRO	0	-0.001	-0.003	50.781	0.000	0.000	0.000	0.000	0.000
242	A	243	PHE	0	-0.024	-0.006	51.374	0.000	0.000	0.000	0.000	0.000
243	A	244	ILE	0	-0.002	-0.004	53.394	0.000	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.023	0.011	56.567	0.000	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.895	0.940	50.640	0.022	0.022	0.000	0.000	0.000
246	A	247	HIS	1	0.875	0.936	54.325	0.019	0.019	0.000	0.000	0.000
247	A	248	VAL	0	0.031	0.021	58.778	0.000	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.018	-0.017	61.233	0.000	0.000	0.000	0.000	0.000
249	A	250	ARG	1	1.036	1.025	58.553	0.019	0.019	0.000	0.000	0.000
250	A	251	LEU	0	0.000	-0.010	62.158	0.000	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.881	0.941	64.593	0.013	0.013	0.000	0.000	0.000
252	A	253	GLU	-1	-0.913	-0.937	63.693	-0.016	-0.016	0.000	0.000	0.000
253	A	254	MET	0	-0.079	-0.044	63.281	-0.001	-0.001	0.000	0.000	0.000
254	A	255	HIS	0	-0.033	0.002	67.483	0.001	0.001	0.000	0.000	0.000
255	A	256	ASP	-1	-0.812	-0.926	70.437	-0.012	-0.012	0.000	0.000	0.000
256	A	257	ALA	0	-0.039	-0.013	69.580	0.000	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.032	0.020	71.480	0.000	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.822	0.949	73.687	0.011	0.011	0.000	0.000	0.000
259	A	260	LEU	0	-0.019	-0.021	74.825	0.000	0.000	0.000	0.000	0.000
260	A	261	SER	0	-0.004	-0.024	74.729	0.000	0.000	0.000	0.000	0.000
261	A	262	ASN	0	-0.095	-0.031	74.696	0.000	0.000	0.000	0.000	0.000
262	A	263	PRO	0	-0.060	-0.038	78.122	0.000	0.000	0.000	0.000	0.000
263	A	264	ASP	-1	-0.958	-0.969	80.018	-0.009	-0.009	0.000	0.000	0.000
264	A	265	GLY	0	0.074	0.040	78.687	0.000	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.052	-0.008	73.239	0.000	0.000	0.000	0.000	0.000
266	A	267	PHE	0	-0.012	-0.035	72.022	0.000	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.919	-0.985	69.900	-0.012	-0.012	0.000	0.000	0.000
268	A	269	LEU	0	0.008	0.012	63.469	0.000	0.000	0.000	0.000	0.000
269	A	270	VAL	0	0.040	0.020	64.949	0.000	0.000	0.000	0.000	0.000
270	A	271	THR	0	-0.014	-0.025	61.929	0.000	0.000	0.000	0.000	0.000
271	A	272	LYN	0	0.039	0.006	60.038	0.000	0.000	0.000	0.000	0.000
272	A	273	SER	0	0.004	0.000	56.699	0.000	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.828	-0.911	58.909	-0.016	-0.016	0.000	0.000	0.000
274	A	275	CYS	0	-0.035	0.002	60.558	0.000	0.000	0.000	0.000	0.000
275	A	276	LEU	0	0.007	0.000	58.269	0.000	0.000	0.000	0.000	0.000
276	A	277	GLN	0	-0.011	-0.004	55.766	0.000	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.068	0.025	58.434	0.000	0.000	0.000	0.000	0.000
278	A	279	PHE	0	0.011	0.021	60.087	0.000	0.000	0.000	0.000	0.000
279	A	280	TYR	0	0.029	-0.006	56.367	0.000	0.000	0.000	0.000	0.000
280	A	281	MET	0	-0.043	-0.009	57.324	0.000	0.000	0.000	0.000	0.000
281	A	282	LEU	0	0.009	0.001	58.862	0.000	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.792	0.890	54.623	0.012	0.012	0.000	0.000	0.000
283	A	284	ASN	0	0.005	0.002	54.745	0.000	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.013	-0.010	58.032	0.000	0.000	0.000	0.000	0.000
285	A	286	ILE	0	-0.014	-0.008	60.844	0.001	0.001	0.000	0.000	0.000
286	A	287	ARG	1	0.784	0.874	55.391	0.010	0.010	0.000	0.000	0.000
287	A	288	ARG	1	0.915	0.962	56.290	0.013	0.013	0.000	0.000	0.000
288	A	289	ASN	0	-0.041	-0.002	59.263	0.000	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.842	-0.933	62.073	-0.009	-0.009	0.000	0.000	0.000
290	A	291	GLU	-1	-0.908	-0.951	64.165	-0.007	-0.007	0.000	0.000	0.000
291	A	292	VAL	0	-0.036	-0.020	63.082	0.000	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.006	0.009	60.152	-0.001	-0.001	0.000	0.000	0.000
293	A	294	LEU	0	-0.030	-0.022	64.749	0.000	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.934	-0.977	68.083	-0.009	-0.009	0.000	0.000	0.000
295	A	296	ASP	-1	-0.869	-0.944	63.584	-0.012	-0.012	0.000	0.000	0.000
296	A	297	ILE	0	-0.009	0.003	65.016	0.000	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.915	0.946	66.846	0.008	0.008	0.000	0.000	0.000
298	A	299	PHE	0	-0.003	0.006	65.802	0.000	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.041	0.051	62.852	0.000	0.000	0.000	0.000	0.000
300	A	301	LEU	0	0.010	-0.004	67.038	0.000	0.000	0.000	0.000	0.000
301	A	302	SER	0	-0.137	-0.084	69.686	0.000	0.000	0.000	0.000	0.000
302	A	303	ILE	0	0.081	0.053	67.687	0.000	0.000	0.000	0.000	0.000
303	A	304	PRO	0	-0.048	-0.008	69.894	0.000	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.039	0.022	67.560	0.000	0.000	0.000	0.000	0.000
305	A	306	ILE	0	-0.026	-0.024	64.532	0.000	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.934	0.958	67.015	0.009	0.009	0.000	0.000	0.000
307	A	308	ALA	0	-0.065	-0.026	70.163	0.000	0.000	0.000	0.000	0.000
308	A	309	LEU	0	0.014	-0.006	63.072	0.000	0.000	0.000	0.000	0.000
309	A	310	ALA	0	-0.011	0.008	65.944	0.000	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.054	-0.037	67.703	0.000	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.067	-0.020	64.931	0.000	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.074	0.015	62.773	0.000	0.000	0.000	0.000	0.000
313	A	314	THR	0	-0.055	-0.018	56.188	-0.001	-0.001	0.000	0.000	0.000
314	A	315	ILE	0	-0.023	-0.001	57.780	0.000	0.000	0.000	0.000	0.000
315	A	316	PRO	0	0.032	0.021	58.970	0.000	0.000	0.000	0.000	0.000
316	A	317	GLY	0	0.006	-0.007	62.104	0.000	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.867	-0.905	63.380	-0.005	-0.005	0.000	0.000	0.000
318	A	319	ALA	0	-0.025	-0.029	65.256	0.000	0.000	0.000	0.000	0.000
319	A	320	ASN	0	0.071	0.008	66.040	-0.001	-0.001	0.000	0.000	0.000
320	A	321	GLU	-1	-0.833	-0.896	59.679	-0.009	-0.009	0.000	0.000	0.000
321	A	322	LEU	0	0.026	0.020	62.711	0.000	0.000	0.000	0.000	0.000
322	A	323	LEU	0	0.036	0.014	65.107	0.000	0.000	0.000	0.000	0.000
323	A	324	ARG	1	0.860	0.925	63.748	0.006	0.006	0.000	0.000	0.000
324	A	325	LEU	0	-0.031	-0.021	59.866	0.000	0.000	0.000	0.000	0.000
325	A	326	ALA	0	0.061	0.024	63.630	0.000	0.000	0.000	0.000	0.000
326	A	327	LEU	0	-0.042	-0.025	66.212	0.000	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.867	0.952	58.524	0.005	0.005	0.000	0.000	0.000
328	A	329	LEU	0	-0.025	-0.010	59.775	0.000	0.000	0.000	0.000	0.000
329	A	330	GLY	0	0.017	0.020	63.779	0.000	0.000	0.000	0.000	0.000
330	A	331	ASN	0	0.036	0.013	65.294	0.000	0.000	0.000	0.000	0.000
331	A	332	GLN	0	0.009	-0.015	67.260	0.000	0.000	0.000	0.000	0.000
332	A	333	GLY	0	0.033	0.016	70.562	0.000	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.050	0.025	67.470	0.000	0.000	0.000	0.000	0.000
334	A	335	CYS	0	-0.075	-0.037	69.461	0.000	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.018	-0.011	71.488	0.000	0.000	0.000	0.000	0.000
336	A	337	LEU	0	0.012	0.010	70.549	0.000	0.000	0.000	0.000	0.000
337	A	338	LEU	0	0.020	0.020	67.554	0.000	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.040	-0.029	72.099	0.000	0.000	0.000	0.000	0.000
339	A	340	SER	0	-0.004	0.006	75.209	0.000	0.000	0.000	0.000	0.000
340	A	341	ILE	0	-0.040	-0.013	72.360	0.000	0.000	0.000	0.000	0.000
341	A	342	PRO	0	0.076	0.029	75.718	0.000	0.000	0.000	0.000	0.000
342	A	343	SER	0	0.048	0.010	72.801	0.000	0.000	0.000	0.000	0.000
343	A	344	VAL	0	-0.039	-0.022	71.294	0.000	0.000	0.000	0.000	0.000
344	A	345	LEU	0	-0.033	-0.005	73.861	0.000	0.000	0.000	0.000	0.000
345	A	346	ALA	0	-0.042	-0.023	77.111	0.000	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.001	-0.013	71.513	0.000	0.000	0.000	0.000	0.000
347	A	348	THR	0	-0.075	-0.004	74.641	0.000	0.000	0.000	0.000	0.000
348	A	349	LYS	1	0.958	0.959	72.788	0.004	0.004	0.000	0.000	0.000
349	A	350	NME	0	0.020	0.034	76.515	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 )