FMO DATABASE

FMODB ID: LZ329

Calculation Name: 3VVL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VVL

Chain ID: A

ChEMBL ID:

UniProt ID: D2Z028

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	374
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5982637.225036
FMO2-HF: Nuclear repulsion	5840224.605189
FMO2-HF: Total energy	-142412.619848
FMO2-MP2: Total energy	-142825.073345

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-5.964	-0.902	5.638	-3.011	-7.689	-0.009

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / 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	3	GLU	-1	-0.802	-0.875	3.216	-1.475	0.738	0.013	-0.961	-1.265	0.001
4	A	4	PHE	0	-0.014	-0.014	2.798	-4.513	-1.908	5.629	-2.441	-5.793	-0.010
5	A	5	ILE	0	-0.026	-0.009	3.857	0.106	-0.058	-0.002	0.436	-0.270	0.000
6	A	6	PRO	0	0.002	0.013	6.322	0.481	0.481	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.019	0.024	8.097	-0.117	-0.117	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.005	0.006	9.858	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.072	-0.045	10.511	-0.096	-0.096	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.869	0.942	13.109	-0.204	-0.204	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.018	-0.011	10.600	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.024	-0.002	16.563	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.910	-0.950	17.779	0.041	0.041	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.048	-0.024	19.187	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.002	-0.008	21.491	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.825	-0.911	22.435	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.037	-0.019	24.138	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.036	-0.019	22.434	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.013	0.002	24.106	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.018	0.007	20.513	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.745	0.831	25.262	0.024	0.024	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.814	0.897	25.764	0.049	0.049	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.007	0.007	27.245	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.015	-0.007	25.540	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.017	-0.014	24.460	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.034	-0.008	18.199	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.021	-0.010	19.729	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.008	0.009	18.269	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.026	0.008	16.088	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.866	0.910	8.723	0.047	0.047	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.013	0.000	15.494	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.003	0.005	12.464	0.020	0.020	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.032	-0.030	14.543	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.769	-0.855	13.624	0.427	0.427	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.000	-0.001	17.578	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.021	-0.022	17.439	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.116	0.067	23.015	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.040	-0.010	26.177	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.021	0.009	28.804	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.016	-0.018	30.484	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.014	-0.017	34.156	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.005	-0.001	36.492	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.857	0.920	32.176	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.856	-0.906	33.025	0.036	0.036	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.011	-0.025	31.726	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.040	0.025	28.695	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.029	-0.010	26.962	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.012	0.021	22.708	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.007	-0.010	21.557	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.019	0.011	20.895	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.030	-0.003	16.440	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.026	0.008	19.050	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.002	0.005	14.422	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.014	0.002	13.348	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.023	-0.008	12.109	0.023	0.023	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.750	-0.882	9.970	0.641	0.641	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.040	0.009	12.270	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.856	0.931	12.357	-0.419	-0.419	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.020	-0.015	14.386	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.044	-0.024	17.848	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.017	-0.012	17.032	0.025	0.025	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.706	0.807	16.112	-0.264	-0.264	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.012	-0.022	18.219	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.782	-0.865	16.893	0.204	0.204	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.800	-0.895	12.062	0.513	0.513	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.003	0.008	14.492	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.045	-0.033	11.113	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.027	-0.009	14.042	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.030	0.014	15.117	0.044	0.044	0.000	0.000	0.000	0.000
70	A	70	TRP	0	-0.082	-0.056	14.789	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.029	-0.043	17.070	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.757	-0.852	19.549	0.137	0.137	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.009	-0.008	21.290	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.015	0.010	23.960	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.018	0.008	22.312	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.024	-0.003	23.612	0.013	0.013	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.009	0.011	25.810	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.012	0.004	29.176	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.733	0.883	23.580	-0.103	-0.103	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.046	-0.030	28.495	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.017	-0.013	26.376	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.773	-0.888	27.380	0.063	0.063	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.010	-0.016	24.937	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.881	-0.943	28.126	0.065	0.065	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.070	-0.022	31.463	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.043	-0.017	29.193	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.062	-0.041	24.896	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.033	0.013	23.217	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.005	0.006	21.754	0.013	0.013	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.084	-0.022	18.310	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.060	0.015	17.476	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.001	-0.005	11.520	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.033	0.024	14.724	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.057	0.021	14.630	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.041	0.013	14.834	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.037	0.008	11.536	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	97	CYS	0	0.019	0.033	6.725	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.816	0.909	6.166	-0.421	-0.421	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.077	0.034	8.095	0.257	0.257	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.040	-0.031	9.892	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.010	0.018	11.661	-0.055	-0.055	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.047	0.017	12.167	0.048	0.048	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.028	-0.012	12.295	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.012	0.006	7.049	0.036	0.036	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.020	-0.030	7.897	-0.098	-0.098	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.027	-0.009	9.116	0.066	0.066	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.759	-0.856	11.146	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.021	-0.013	14.863	0.021	0.021	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.874	0.937	17.034	0.032	0.032	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.067	-0.069	16.411	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.010	0.009	14.377	0.014	0.014	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.824	-0.896	11.618	0.076	0.076	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.034	-0.017	7.992	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.048	0.030	10.545	0.053	0.053	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.852	0.928	12.089	0.048	0.048	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.031	-0.033	13.725	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.072	-0.035	16.497	0.023	0.023	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.008	0.004	15.951	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.046	0.025	18.004	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.826	-0.888	20.277	-0.073	-0.073	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.026	-0.005	17.345	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.012	-0.022	21.184	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.013	-0.011	21.777	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.793	-0.922	23.727	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.724	-0.833	22.054	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.061	-0.023	18.889	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.009	0.002	21.181	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.748	-0.832	24.464	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.023	0.020	20.387	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.017	0.004	21.647	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.018	-0.002	22.645	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.059	-0.022	22.504	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.007	-0.025	20.374	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.009	-0.007	23.205	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.862	0.913	26.191	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.011	0.002	24.311	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.029	-0.003	22.634	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.026	-0.004	26.527	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.023	-0.007	27.543	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.004	-0.005	31.276	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.795	0.882	33.623	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.016	0.004	27.896	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.027	0.021	31.986	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	CYS	0	-0.081	-0.025	30.651	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.041	0.028	26.736	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.038	0.013	25.772	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.009	0.006	24.552	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.014	0.008	23.421	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.000	0.010	21.549	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.007	0.000	17.420	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.045	0.036	21.979	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.006	-0.005	22.861	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.014	0.007	25.175	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.023	-0.002	21.667	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.010	0.003	24.912	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.019	0.014	27.319	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.014	0.002	27.035	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.032	-0.014	25.941	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.010	-0.012	28.832	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.006	0.000	32.109	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.774	0.861	29.027	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.001	-0.005	28.770	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.030	0.019	32.775	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.870	-0.919	35.600	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.027	-0.006	28.737	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.007	-0.009	31.480	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.858	0.947	33.479	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.016	-0.020	34.486	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	HIS	0	0.013	-0.004	29.194	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.009	0.003	29.683	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.004	-0.010	29.190	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.030	-0.014	26.882	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.013	-0.042	27.122	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.005	0.012	27.302	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.009	-0.013	28.538	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.025	0.018	29.918	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	HIS	0	-0.011	-0.009	30.267	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.013	0.017	27.659	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.066	0.040	29.680	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.045	0.015	30.857	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.005	0.008	29.506	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.006	-0.016	27.097	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.030	0.027	26.230	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.029	-0.008	26.832	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.013	0.007	23.978	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.848	0.905	21.825	0.041	0.041	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.000	0.002	22.221	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.018	0.004	23.864	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.070	-0.023	19.306	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.823	0.885	19.339	0.071	0.071	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.829	-0.886	20.506	-0.083	-0.083	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.030	0.003	20.266	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.051	-0.028	15.150	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.834	0.894	17.287	0.089	0.089	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.048	-0.033	19.708	0.011	0.011	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.807	-0.896	16.213	-0.132	-0.132	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.010	-0.002	18.071	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.015	0.005	14.856	0.014	0.014	0.000	0.000	0.000	0.000
199	A	199	TRP	0	-0.025	-0.014	13.879	0.016	0.016	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.009	0.000	14.705	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.013	-0.019	17.291	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.008	0.014	14.893	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.028	-0.031	13.680	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.077	-0.032	8.527	0.074	0.074	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.858	-0.917	9.416	0.212	0.212	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-1.001	-1.007	4.723	1.997	2.165	-0.001	-0.013	-0.154	0.000
207	A	207	GLY	0	0.018	0.007	5.657	-0.404	-0.404	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.954	-0.985	7.375	-0.279	-0.279	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.035	0.021	9.042	-0.104	-0.104	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.059	-0.010	10.761	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.825	0.870	9.265	0.392	0.392	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.989	0.987	12.725	0.101	0.101	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.036	0.016	16.341	0.017	0.017	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.009	0.005	10.498	0.043	0.043	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.043	-0.011	13.796	0.027	0.027	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.053	-0.040	16.514	0.028	0.028	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.035	0.022	16.984	0.018	0.018	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.933	0.979	15.578	0.060	0.060	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.826	0.908	17.778	0.113	0.113	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.032	0.018	21.013	0.012	0.012	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.045	0.023	20.553	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	MET	0	-0.015	-0.006	19.402	0.010	0.010	0.000	0.000	0.000	0.000
223	A	223	MET	0	-0.038	-0.024	22.387	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.039	-0.028	24.931	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.061	-0.028	19.130	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.767	0.838	24.543	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.032	0.026	28.012	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.035	0.012	31.309	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	GLN	0	0.051	0.030	32.573	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.759	-0.843	29.102	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	TRP	0	0.016	-0.011	23.910	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.902	-0.953	30.891	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.108	-0.061	34.340	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.853	0.939	25.690	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.004	0.001	26.157	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.029	0.036	32.088	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.900	0.936	34.249	0.020	0.020	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.007	-0.003	32.151	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.811	0.882	32.133	0.026	0.026	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.031	-0.006	26.381	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.016	0.013	28.807	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.934	-0.961	23.598	-0.061	-0.061	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.925	0.951	27.976	0.029	0.029	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.942	0.969	21.766	0.077	0.077	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.774	0.888	26.545	0.044	0.044	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.032	0.019	23.850	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.799	-0.890	22.453	-0.076	-0.076	0.000	0.000	0.000	0.000
248	A	248	GLN	0	0.033	0.013	22.469	0.006	0.006	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.014	-0.007	26.165	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.900	0.937	29.738	0.035	0.035	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.001	-0.012	29.794	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.044	0.043	27.220	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.013	0.005	24.651	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.853	-0.918	27.880	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.064	-0.039	29.720	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.791	-0.876	25.973	-0.040	-0.040	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.008	0.008	26.316	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.801	-0.907	25.162	-0.050	-0.050	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.010	-0.025	22.841	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	TYR	0	0.009	0.009	21.393	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.019	-0.021	20.790	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.830	-0.905	18.596	-0.127	-0.127	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.034	0.019	16.517	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	264	HIS	0	-0.020	-0.023	15.679	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.011	0.007	15.264	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.015	-0.017	13.032	-0.065	-0.065	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.931	0.967	11.167	-0.101	-0.101	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.062	-0.016	10.624	0.085	0.085	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.016	0.000	9.645	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.796	-0.859	6.828	-0.829	-0.829	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.768	0.868	5.224	-1.941	-1.701	-0.001	-0.032	-0.207	0.000
272	A	272	PHE	0	0.008	-0.015	6.351	0.151	0.151	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.699	-0.842	6.905	-1.045	-1.045	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.018	-0.012	8.119	0.238	0.238	0.000	0.000	0.000	0.000
275	A	275	ASN	0	0.047	0.017	11.649	0.137	0.137	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.004	-0.010	10.355	0.086	0.086	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.062	-0.044	12.261	0.094	0.094	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.040	-0.022	14.007	0.058	0.058	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.005	-0.021	15.730	0.026	0.026	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.005	0.004	13.685	0.036	0.036	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.016	-0.007	17.523	0.032	0.032	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.064	-0.042	19.496	0.013	0.013	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.041	0.015	20.524	0.013	0.013	0.000	0.000	0.000	0.000
284	A	284	MET	0	-0.072	-0.043	20.943	0.010	0.010	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.765	-0.856	23.492	-0.054	-0.054	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.030	0.005	25.321	0.010	0.010	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.003	0.003	26.298	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.798	-0.912	28.184	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.002	0.002	31.433	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.037	-0.031	32.810	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.859	-0.901	33.592	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	292	GLY	0	-0.007	0.007	34.931	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.020	-0.020	35.570	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.008	0.002	38.681	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.041	0.033	39.185	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.008	0.004	40.453	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.027	0.005	42.215	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.038	0.028	39.775	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.048	0.026	35.998	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	PRO	0	0.011	-0.002	37.579	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.020	0.019	40.359	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.013	-0.004	36.226	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.035	-0.018	34.683	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.034	-0.024	37.842	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.823	0.905	39.170	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	MET	0	-0.087	-0.016	33.423	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.843	0.905	37.801	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.031	0.000	34.582	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.792	-0.887	37.914	0.018	0.018	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.879	0.920	38.687	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	311	ALA	0	-0.003	-0.013	35.472	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.034	0.009	33.151	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	VAL	0	-0.004	-0.003	33.507	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.016	0.004	32.084	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	GLY	0	0.079	0.036	31.409	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	ALA	0	-0.003	0.014	31.228	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	ARG	1	0.836	0.875	33.006	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.020	-0.030	32.973	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.773	-0.853	28.973	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.016	0.005	29.543	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.061	-0.020	24.559	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	322	PHE	0	-0.015	-0.022	24.705	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.020	0.036	29.730	0.004	0.004	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.060	0.022	33.207	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	SER	0	0.009	0.004	35.407	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	GLN	0	-0.014	-0.026	32.058	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	GLN	0	-0.055	-0.047	31.401	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.066	-0.042	34.823	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.858	-0.940	35.548	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.024	-0.006	31.723	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.012	-0.012	36.164	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.824	-0.902	38.623	0.003	0.003	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.023	-0.015	39.759	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.010	-0.019	35.100	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.033	-0.012	39.629	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.035	-0.011	42.936	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.005	-0.002	42.542	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLY	0	-0.079	-0.022	43.582	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.028	0.001	40.251	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.850	-0.916	42.346	0.014	0.014	0.000	0.000	0.000	0.000
341	A	341	VAL	0	-0.021	-0.016	38.478	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	SER	0	0.009	0.010	38.568	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	PHE	0	0.021	-0.006	36.409	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.026	-0.025	36.971	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	PRO	0	-0.021	-0.008	36.201	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	VAL	0	0.004	0.012	33.327	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	ASP	-1	-0.826	-0.888	35.701	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.014	-0.040	32.008	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.001	0.017	32.762	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.048	0.010	28.175	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	351	GLY	0	-0.001	0.006	27.963	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	HIS	1	0.773	0.857	23.462	0.010	0.010	0.000	0.000	0.000	0.000
353	A	353	ASP	-1	-0.773	-0.885	22.441	0.010	0.010	0.000	0.000	0.000	0.000
354	A	354	ALA	0	-0.047	-0.011	24.763	0.009	0.009	0.000	0.000	0.000	0.000
355	A	355	PHE	0	0.020	0.014	21.748	0.004	0.004	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.031	-0.004	19.910	0.009	0.009	0.000	0.000	0.000	0.000
357	A	357	VAL	0	-0.023	-0.019	23.202	0.006	0.006	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.796	-0.851	25.464	0.017	0.017	0.000	0.000	0.000	0.000
359	A	359	ILE	0	0.018	-0.004	25.180	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.879	-0.929	29.115	0.021	0.021	0.000	0.000	0.000	0.000
361	A	361	ARG	1	0.786	0.873	32.336	-0.017	-0.017	0.000	0.000	0.000	0.000
362	A	362	PHE	0	0.013	-0.018	29.599	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.040	0.019	30.691	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	PRO	0	0.012	0.004	31.447	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	PRO	0	-0.021	-0.012	34.277	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	VAL	0	0.023	0.016	29.533	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.041	0.028	32.952	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	LYS	1	0.930	0.965	34.295	-0.019	-0.019	0.000	0.000	0.000	0.000
369	A	369	PHE	0	-0.004	-0.002	34.369	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	370	LEU	0	0.036	0.015	30.604	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	ALA	0	-0.018	-0.012	35.274	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	ILE	0	-0.052	-0.024	38.219	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	373	VAL	0	-0.061	-0.009	35.173	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.006	0.015	37.384	-0.001	-0.001	0.000	0.000	0.000	0.000

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