FMO DATABASE

FMODB ID: K9883

Calculation Name: 2GZ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GZ6

Chain ID: A

ChEMBL ID:

UniProt ID: A4UA16

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	372
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6843680.038777
FMO2-HF: Nuclear repulsion	6689726.419932
FMO2-HF: Total energy	-153953.618845
FMO2-MP2: Total energy	-154396.720974

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-196.284	-186.437	17.853	-8.979	-18.723	-0.102

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.912 / q_NPA : 0.945

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	5	LEU	0	0.124	0.070	2.774	-1.956	0.830	0.366	-0.899	-2.253	0.000
4	A	6	GLN	0	0.059	0.047	4.868	1.867	1.985	-0.001	-0.006	-0.112	0.000
5	A	7	ALA	0	-0.032	-0.028	7.267	1.969	1.969	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.013	0.018	4.481	1.530	1.640	-0.001	-0.006	-0.103	0.000
7	A	9	ALA	0	0.022	0.016	8.358	1.646	1.646	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.029	-0.017	10.632	1.383	1.383	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.009	0.000	11.192	1.278	1.278	0.000	0.000	0.000	0.000
10	A	12	TYR	0	0.027	-0.011	10.016	2.099	2.099	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.850	0.934	14.313	18.006	18.006	0.000	0.000	0.000	0.000
12	A	14	ASN	0	0.008	0.004	16.103	1.376	1.376	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.014	0.013	16.942	0.773	0.773	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.001	0.010	18.411	0.726	0.726	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.055	-0.031	20.364	0.712	0.712	0.000	0.000	0.000	0.000
16	A	18	ASN	0	-0.036	-0.035	21.085	0.869	0.869	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.853	-0.907	21.462	-11.973	-11.973	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.009	-0.011	21.279	0.503	0.503	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.036	-0.024	24.069	0.474	0.474	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.064	0.037	25.375	0.468	0.468	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.022	0.049	27.235	0.481	0.481	0.000	0.000	0.000	0.000
22	A	24	TRP	0	-0.023	-0.049	26.992	0.604	0.604	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.888	-0.910	30.305	-8.887	-8.887	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.072	-0.058	30.949	0.496	0.496	0.000	0.000	0.000	0.000
25	A	27	HIS	1	0.846	0.946	31.323	9.229	9.229	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.037	-0.022	33.505	0.177	0.177	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.009	0.014	34.599	0.117	0.117	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.692	-0.801	37.794	-6.907	-6.907	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.029	-0.014	41.354	0.014	0.014	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.925	-0.972	44.063	-6.364	-6.364	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.026	-0.014	42.879	0.080	0.080	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.006	0.009	39.532	0.007	0.007	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.079	-0.088	35.649	-0.082	-0.082	0.000	0.000	0.000	0.000
34	A	36	PHE	0	0.030	0.019	37.541	0.087	0.087	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.000	-0.029	33.916	-0.146	-0.146	0.000	0.000	0.000	0.000
36	A	38	CYS	0	-0.078	-0.007	34.287	-0.307	-0.307	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.011	0.028	32.472	0.217	0.217	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.747	-0.900	33.669	-8.625	-8.625	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.770	0.852	27.191	9.990	9.990	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.024	-0.015	30.623	-0.198	-0.198	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.001	-0.003	33.063	0.033	0.033	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.919	0.967	33.807	7.529	7.529	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.000	-0.001	37.311	-0.130	-0.130	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.099	-0.071	35.409	0.218	0.218	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.874	-0.952	40.445	-7.185	-7.185	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.025	-0.019	40.667	-0.110	-0.110	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.860	-0.935	42.775	-6.917	-6.917	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.705	0.860	40.421	7.021	7.021	0.000	0.000	0.000	0.000
49	A	51	PHE	0	0.066	0.002	37.462	0.053	0.053	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.050	0.025	37.550	-0.300	-0.300	0.000	0.000	0.000	0.000
51	A	53	TRP	0	0.008	-0.019	34.786	-0.280	-0.280	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.000	0.000	31.609	-0.290	-0.290	0.000	0.000	0.000	0.000
53	A	55	GLN	0	-0.041	-0.004	33.679	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.061	0.013	35.311	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.875	0.945	29.456	10.240	10.240	0.000	0.000	0.000	0.000
56	A	58	GLN	0	0.025	0.018	30.464	-0.371	-0.371	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.008	0.012	31.620	-0.118	-0.118	0.000	0.000	0.000	0.000
58	A	60	TRP	0	-0.033	-0.021	24.811	-0.232	-0.232	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.015	-0.019	25.793	-0.316	-0.316	0.000	0.000	0.000	0.000
60	A	62	PHE	0	0.002	-0.008	27.576	-0.287	-0.287	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.006	-0.005	29.762	0.104	0.104	0.000	0.000	0.000	0.000
62	A	64	MET	0	-0.026	0.003	23.693	-0.183	-0.183	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.020	0.000	23.076	-0.286	-0.286	0.000	0.000	0.000	0.000
64	A	66	CYS	0	-0.100	-0.048	26.417	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.053	-0.042	29.155	0.218	0.218	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.042	-0.013	23.504	-0.128	-0.128	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.085	-0.031	20.656	-0.443	-0.443	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.796	-0.885	24.617	-10.545	-10.545	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.882	0.951	27.724	9.046	9.046	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.829	0.907	24.971	11.099	11.099	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.909	-0.961	31.600	-7.850	-7.850	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.039	-0.049	30.364	0.091	0.091	0.000	0.000	0.000	0.000
73	A	75	TRP	0	0.044	0.011	24.846	0.041	0.041	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.083	0.028	32.121	0.077	0.077	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.920	0.970	34.916	7.759	7.759	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.028	-0.006	32.346	0.210	0.210	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.027	0.036	33.633	0.131	0.131	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.867	0.901	35.523	7.310	7.310	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.030	-0.027	39.144	0.361	0.361	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.045	0.040	38.085	0.146	0.146	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.019	0.003	38.557	0.122	0.122	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.863	0.915	40.129	7.146	7.146	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.003	0.016	42.308	0.093	0.093	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.023	0.004	38.399	0.097	0.097	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.020	0.003	42.971	0.077	0.077	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.060	-0.015	45.117	0.061	0.061	0.000	0.000	0.000	0.000
87	A	89	HIS	0	0.045	0.020	46.207	0.146	0.146	0.000	0.000	0.000	0.000
88	A	90	GLY	0	-0.017	-0.007	44.231	0.013	0.013	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.813	0.890	45.170	6.651	6.651	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.738	-0.838	47.463	-6.283	-6.283	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.882	-0.953	50.573	-5.824	-5.824	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-1.009	-1.001	51.691	-5.788	-5.788	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.071	-0.028	49.262	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.067	-0.033	46.393	-0.278	-0.278	0.000	0.000	0.000	0.000
95	A	97	TRP	0	-0.003	-0.009	42.023	0.005	0.005	0.000	0.000	0.000	0.000
96	A	98	TYR	0	0.045	0.019	44.328	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.065	-0.031	38.136	-0.198	-0.198	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.019	-0.025	41.226	-0.214	-0.214	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.008	0.028	43.443	0.129	0.129	0.000	0.000	0.000	0.000
100	A	102	THR	0	0.059	0.035	44.616	-0.128	-0.128	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.786	0.873	44.424	6.669	6.669	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.038	0.019	45.751	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.026	-0.018	46.821	0.059	0.059	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.900	-0.945	47.830	-5.913	-5.913	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.006	0.004	48.345	-0.160	-0.160	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.036	-0.014	45.500	0.123	0.123	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.015	-0.010	47.891	-0.090	-0.090	0.000	0.000	0.000	0.000
108	A	110	GLN	0	-0.010	-0.030	43.108	-0.058	-0.058	0.000	0.000	0.000	0.000
109	A	111	PRO	0	-0.021	-0.003	46.120	0.021	0.021	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.015	-0.016	45.282	-0.183	-0.183	0.000	0.000	0.000	0.000
111	A	113	ASN	0	0.016	0.002	39.190	-0.111	-0.111	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.086	0.046	39.615	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.021	-0.008	35.237	-0.127	-0.127	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.010	0.005	37.232	-0.249	-0.249	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.760	-0.870	39.001	-7.418	-7.418	0.000	0.000	0.000	0.000
116	A	118	CYS	0	-0.042	-0.001	35.373	-0.097	-0.097	0.000	0.000	0.000	0.000
117	A	119	PHE	0	0.008	-0.024	31.729	-0.255	-0.255	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.023	0.027	35.324	-0.128	-0.128	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.012	0.004	37.245	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	122	MET	0	-0.046	-0.012	31.743	-0.205	-0.205	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.001	-0.002	33.539	-0.173	-0.173	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.032	-0.022	34.690	0.003	0.003	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.026	0.008	34.386	0.179	0.179	0.000	0.000	0.000	0.000
124	A	126	GLN	0	0.033	0.013	29.944	0.123	0.123	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.006	-0.039	33.522	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.017	0.007	35.806	0.114	0.114	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.055	0.002	32.123	0.126	0.126	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.012	-0.013	33.014	0.038	0.038	0.000	0.000	0.000	0.000
129	A	131	SER	0	-0.065	-0.056	34.663	0.137	0.137	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.010	0.013	38.188	0.165	0.165	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.767	-0.813	40.330	-6.992	-6.992	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.772	-0.884	42.587	-7.100	-7.100	0.000	0.000	0.000	0.000
133	A	135	TRP	0	-0.040	-0.044	42.409	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.008	0.001	40.421	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.875	0.920	41.136	6.936	6.936	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.890	-0.943	42.258	-6.802	-6.802	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.068	-0.023	41.960	0.022	0.022	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.029	0.013	38.955	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	141	MET	0	0.012	0.008	40.732	-0.118	-0.118	0.000	0.000	0.000	0.000
140	A	142	GLN	0	0.030	0.037	42.966	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	143	ALA	0	0.014	0.023	40.808	0.041	0.041	0.000	0.000	0.000	0.000
142	A	144	TYR	0	0.074	0.015	37.323	0.027	0.027	0.000	0.000	0.000	0.000
143	A	145	ASN	0	-0.046	-0.045	40.895	0.033	0.033	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.083	-0.051	44.006	0.226	0.226	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.018	-0.022	38.751	0.051	0.051	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.013	0.005	40.216	0.005	0.005	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.835	0.935	43.239	6.784	6.784	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.862	0.933	42.353	6.869	6.869	0.000	0.000	0.000	0.000
149	A	165	THR	0	-0.015	-0.021	49.037	0.027	0.027	0.000	0.000	0.000	0.000
150	A	166	ARG	1	0.957	0.973	42.483	7.319	7.319	0.000	0.000	0.000	0.000
151	A	167	PRO	0	-0.022	0.012	43.704	-0.076	-0.076	0.000	0.000	0.000	0.000
152	A	168	MET	0	0.007	-0.014	38.226	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	169	LYS	1	0.737	0.874	35.163	9.075	9.075	0.000	0.000	0.000	0.000
154	A	170	ALA	0	0.059	0.015	34.315	-0.156	-0.156	0.000	0.000	0.000	0.000
155	A	171	LEU	0	0.058	0.028	26.453	0.000	0.000	0.000	0.000	0.000	0.000
156	A	172	ALA	0	-0.034	-0.042	30.513	-0.175	-0.175	0.000	0.000	0.000	0.000
157	A	173	VAL	0	-0.002	0.008	31.600	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	174	PRO	0	0.072	0.051	30.876	0.012	0.012	0.000	0.000	0.000	0.000
159	A	175	MET	0	-0.006	0.009	25.201	-0.129	-0.129	0.000	0.000	0.000	0.000
160	A	176	ILE	0	-0.030	-0.012	29.337	-0.139	-0.139	0.000	0.000	0.000	0.000
161	A	177	LEU	0	0.034	0.021	31.826	0.081	0.081	0.000	0.000	0.000	0.000
162	A	178	ALA	0	0.022	0.014	28.893	0.081	0.081	0.000	0.000	0.000	0.000
163	A	179	ASN	0	-0.071	-0.051	26.524	-0.253	-0.253	0.000	0.000	0.000	0.000
164	A	180	LEU	0	-0.028	-0.007	29.642	0.050	0.050	0.000	0.000	0.000	0.000
165	A	181	THR	0	0.002	-0.018	32.817	0.227	0.227	0.000	0.000	0.000	0.000
166	A	182	LEU	0	0.020	0.011	25.568	0.086	0.086	0.000	0.000	0.000	0.000
167	A	183	GLU	-1	-0.846	-0.911	27.843	-10.923	-10.923	0.000	0.000	0.000	0.000
168	A	184	MET	0	-0.049	0.007	31.202	0.251	0.251	0.000	0.000	0.000	0.000
169	A	185	GLU	-1	-0.814	-0.895	29.383	-10.530	-10.530	0.000	0.000	0.000	0.000
170	A	186	TRP	0	-0.051	-0.037	33.420	0.263	0.263	0.000	0.000	0.000	0.000
171	A	187	LEU	0	-0.034	-0.018	35.254	0.284	0.284	0.000	0.000	0.000	0.000
172	A	188	LEU	0	-0.050	-0.010	35.984	0.274	0.274	0.000	0.000	0.000	0.000
173	A	189	PRO	0	0.015	0.005	37.743	-0.101	-0.101	0.000	0.000	0.000	0.000
174	A	190	GLN	0	0.041	0.002	34.162	0.031	0.031	0.000	0.000	0.000	0.000
175	A	191	GLU	-1	-0.905	-0.946	35.110	-8.263	-8.263	0.000	0.000	0.000	0.000
176	A	192	THR	0	0.015	0.006	36.645	-0.060	-0.060	0.000	0.000	0.000	0.000
177	A	193	LEU	0	0.012	0.021	29.955	-0.082	-0.082	0.000	0.000	0.000	0.000
178	A	194	GLU	-1	-0.825	-0.905	30.572	-11.047	-11.047	0.000	0.000	0.000	0.000
179	A	195	ASN	0	-0.037	-0.021	32.577	-0.306	-0.306	0.000	0.000	0.000	0.000
180	A	196	VAL	0	0.012	0.015	32.092	-0.079	-0.079	0.000	0.000	0.000	0.000
181	A	197	LEU	0	-0.021	0.008	27.235	-0.238	-0.238	0.000	0.000	0.000	0.000
182	A	198	ALA	0	0.012	0.003	29.243	-0.315	-0.315	0.000	0.000	0.000	0.000
183	A	199	ALA	0	0.010	0.006	31.010	-0.099	-0.099	0.000	0.000	0.000	0.000
184	A	200	THR	0	-0.027	-0.039	27.799	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	201	VAL	0	-0.024	-0.012	25.374	-0.226	-0.226	0.000	0.000	0.000	0.000
186	A	202	GLN	0	-0.041	-0.021	27.665	0.045	0.045	0.000	0.000	0.000	0.000
187	A	203	GLU	-1	-0.795	-0.883	30.510	-9.252	-9.252	0.000	0.000	0.000	0.000
188	A	204	VAL	0	-0.036	-0.025	25.430	-0.042	-0.042	0.000	0.000	0.000	0.000
189	A	205	MET	0	-0.020	-0.021	21.894	-0.310	-0.310	0.000	0.000	0.000	0.000
190	A	206	GLY	0	-0.025	-0.005	26.716	-0.099	-0.099	0.000	0.000	0.000	0.000
191	A	207	ASP	-1	-0.848	-0.907	30.198	-9.174	-9.174	0.000	0.000	0.000	0.000
192	A	208	PHE	0	-0.055	-0.042	28.992	0.089	0.089	0.000	0.000	0.000	0.000
193	A	209	LEU	0	-0.026	-0.006	23.969	-0.288	-0.288	0.000	0.000	0.000	0.000
194	A	210	ASP	-1	-0.829	-0.881	27.252	-10.270	-10.270	0.000	0.000	0.000	0.000
195	A	211	GLN	0	-0.018	-0.035	26.034	-0.612	-0.612	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.961	-0.968	26.732	-11.056	-11.056	0.000	0.000	0.000	0.000
197	A	213	GLN	0	0.018	0.024	26.926	-0.303	-0.303	0.000	0.000	0.000	0.000
198	A	214	GLY	0	-0.009	0.006	23.313	-0.555	-0.555	0.000	0.000	0.000	0.000
199	A	215	LEU	0	-0.024	-0.022	22.408	-0.789	-0.789	0.000	0.000	0.000	0.000
200	A	216	MET	0	-0.023	0.005	23.291	0.260	0.260	0.000	0.000	0.000	0.000
201	A	217	TYR	0	-0.023	-0.027	25.904	0.166	0.166	0.000	0.000	0.000	0.000
202	A	218	GLU	-1	-0.796	-0.892	28.103	-11.107	-11.107	0.000	0.000	0.000	0.000
203	A	219	ASN	0	-0.072	-0.048	30.996	0.249	0.249	0.000	0.000	0.000	0.000
204	A	220	VAL	0	0.003	0.023	32.975	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	221	ALA	0	0.033	0.008	35.818	0.200	0.200	0.000	0.000	0.000	0.000
206	A	222	PRO	0	-0.032	-0.037	37.813	-0.189	-0.189	0.000	0.000	0.000	0.000
207	A	223	ASP	-1	-0.849	-0.908	38.775	-8.122	-8.122	0.000	0.000	0.000	0.000
208	A	224	GLY	0	0.046	0.030	35.418	-0.084	-0.084	0.000	0.000	0.000	0.000
209	A	225	SER	0	-0.073	-0.032	34.924	-0.213	-0.213	0.000	0.000	0.000	0.000
210	A	226	HIS	1	0.855	0.896	31.737	9.775	9.775	0.000	0.000	0.000	0.000
211	A	227	ILE	0	0.021	0.005	36.865	0.283	0.283	0.000	0.000	0.000	0.000
212	A	228	ASP	-1	-0.866	-0.913	38.321	-8.250	-8.250	0.000	0.000	0.000	0.000
213	A	229	CYS	0	-0.139	-0.068	39.080	0.253	0.253	0.000	0.000	0.000	0.000
214	A	230	PHE	0	0.037	0.012	38.215	-0.158	-0.158	0.000	0.000	0.000	0.000
215	A	231	GLU	-1	-0.825	-0.913	36.435	-8.174	-8.174	0.000	0.000	0.000	0.000
216	A	232	GLY	0	0.002	-0.012	35.223	-0.284	-0.284	0.000	0.000	0.000	0.000
217	A	233	ARG	1	0.783	0.878	34.271	8.286	8.286	0.000	0.000	0.000	0.000
218	A	234	LEU	0	-0.035	0.010	31.544	-0.302	-0.302	0.000	0.000	0.000	0.000
219	A	235	ILE	0	0.052	0.029	25.959	-0.174	-0.174	0.000	0.000	0.000	0.000
220	A	236	ASN	0	-0.003	-0.008	26.286	-0.304	-0.304	0.000	0.000	0.000	0.000
221	A	237	PRO	0	0.030	0.012	22.151	-0.289	-0.289	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.047	0.018	21.204	-0.522	-0.522	0.000	0.000	0.000	0.000
223	A	239	HIS	1	0.809	0.887	22.142	11.056	11.056	0.000	0.000	0.000	0.000
224	A	240	GLY	0	0.071	0.038	23.419	0.027	0.027	0.000	0.000	0.000	0.000
225	A	241	ILE	0	-0.009	-0.006	17.067	-0.397	-0.397	0.000	0.000	0.000	0.000
226	A	242	GLU	-1	-0.850	-0.926	19.192	-13.289	-13.289	0.000	0.000	0.000	0.000
227	A	243	ALA	0	-0.018	-0.015	21.241	-0.055	-0.055	0.000	0.000	0.000	0.000
228	A	244	MET	0	0.006	0.011	18.450	-0.096	-0.096	0.000	0.000	0.000	0.000
229	A	245	TRP	0	-0.022	-0.033	17.017	-0.341	-0.341	0.000	0.000	0.000	0.000
230	A	246	PHE	0	0.014	0.010	18.382	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	247	ILE	0	0.005	0.004	21.272	0.226	0.226	0.000	0.000	0.000	0.000
232	A	248	MET	0	-0.066	-0.031	14.462	-0.440	-0.440	0.000	0.000	0.000	0.000
233	A	249	ASP	-1	-0.846	-0.936	18.743	-15.418	-15.418	0.000	0.000	0.000	0.000
234	A	250	ILE	0	-0.003	0.009	20.332	0.371	0.371	0.000	0.000	0.000	0.000
235	A	251	ALA	0	-0.010	-0.007	20.675	0.331	0.331	0.000	0.000	0.000	0.000
236	A	252	ARG	1	0.840	0.924	17.565	16.593	16.593	0.000	0.000	0.000	0.000
237	A	253	ARG	1	0.801	0.910	20.474	11.547	11.547	0.000	0.000	0.000	0.000
238	A	254	LYS	1	0.839	0.909	23.943	11.320	11.320	0.000	0.000	0.000	0.000
239	A	255	ASN	0	-0.056	-0.029	20.603	-0.439	-0.439	0.000	0.000	0.000	0.000
240	A	256	ASP	-1	-0.774	-0.857	21.428	-13.807	-13.807	0.000	0.000	0.000	0.000
241	A	257	SER	0	0.034	-0.011	17.452	-0.774	-0.774	0.000	0.000	0.000	0.000
242	A	258	LYS	1	0.889	0.959	18.217	12.327	12.327	0.000	0.000	0.000	0.000
243	A	259	THR	0	-0.014	-0.033	20.251	-0.323	-0.323	0.000	0.000	0.000	0.000
244	A	260	ILE	0	0.005	-0.002	15.323	-0.360	-0.360	0.000	0.000	0.000	0.000
245	A	261	ASN	0	-0.038	-0.036	14.557	-2.013	-2.013	0.000	0.000	0.000	0.000
246	A	262	GLN	0	0.058	0.047	16.746	-0.128	-0.128	0.000	0.000	0.000	0.000
247	A	263	ALA	0	0.057	0.032	18.096	0.089	0.089	0.000	0.000	0.000	0.000
248	A	264	VAL	0	-0.008	-0.014	12.100	-0.456	-0.456	0.000	0.000	0.000	0.000
249	A	265	ASP	-1	-0.837	-0.899	15.047	-19.528	-19.528	0.000	0.000	0.000	0.000
250	A	266	VAL	0	0.008	0.005	16.829	0.059	0.059	0.000	0.000	0.000	0.000
251	A	267	VAL	0	-0.007	-0.008	14.086	0.187	0.187	0.000	0.000	0.000	0.000
252	A	268	LEU	0	-0.020	-0.018	10.993	-0.330	-0.330	0.000	0.000	0.000	0.000
253	A	269	ASN	0	-0.011	0.005	15.112	-0.327	-0.327	0.000	0.000	0.000	0.000
254	A	270	ILE	0	0.009	0.011	18.822	0.578	0.578	0.000	0.000	0.000	0.000
255	A	271	LEU	0	-0.020	-0.013	13.387	0.348	0.348	0.000	0.000	0.000	0.000
256	A	272	ASN	0	-0.077	-0.064	15.277	0.197	0.197	0.000	0.000	0.000	0.000
257	A	273	PHE	0	-0.013	0.006	18.392	0.508	0.508	0.000	0.000	0.000	0.000
258	A	274	ALA	0	0.025	-0.004	20.851	0.614	0.614	0.000	0.000	0.000	0.000
259	A	275	TRP	0	-0.016	-0.003	16.453	-0.328	-0.328	0.000	0.000	0.000	0.000
260	A	276	ASP	-1	-0.718	-0.821	20.329	-11.842	-11.842	0.000	0.000	0.000	0.000
261	A	277	ASN	0	-0.048	-0.056	20.256	-1.011	-1.011	0.000	0.000	0.000	0.000
262	A	278	GLU	-1	-0.856	-0.879	22.334	-10.922	-10.922	0.000	0.000	0.000	0.000
263	A	279	TYR	0	-0.051	-0.054	24.245	0.176	0.176	0.000	0.000	0.000	0.000
264	A	280	GLY	0	0.009	0.023	20.083	-0.279	-0.279	0.000	0.000	0.000	0.000
265	A	281	GLY	0	0.076	0.020	19.238	0.693	0.693	0.000	0.000	0.000	0.000
266	A	282	LEU	0	-0.059	-0.036	17.867	0.068	0.068	0.000	0.000	0.000	0.000
267	A	283	TYR	0	0.002	-0.006	21.487	0.460	0.460	0.000	0.000	0.000	0.000
268	A	284	TYR	0	-0.045	-0.004	24.670	-0.367	-0.367	0.000	0.000	0.000	0.000
269	A	285	PHE	0	-0.032	-0.036	27.022	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	286	MET	0	-0.006	0.007	25.746	-0.199	-0.199	0.000	0.000	0.000	0.000
271	A	287	ASP	-1	-0.742	-0.855	29.611	-8.945	-8.945	0.000	0.000	0.000	0.000
272	A	288	ALA	0	0.007	-0.008	30.422	-0.108	-0.108	0.000	0.000	0.000	0.000
273	A	289	ALA	0	-0.042	-0.016	31.466	-0.068	-0.068	0.000	0.000	0.000	0.000
274	A	290	GLY	0	-0.030	-0.009	33.024	0.136	0.136	0.000	0.000	0.000	0.000
275	A	291	HIS	0	-0.047	-0.013	33.894	0.191	0.191	0.000	0.000	0.000	0.000
276	A	292	PRO	0	-0.006	-0.024	35.472	-0.229	-0.229	0.000	0.000	0.000	0.000
277	A	293	PRO	0	0.026	0.018	33.135	0.173	0.173	0.000	0.000	0.000	0.000
278	A	294	GLN	0	-0.018	-0.002	36.040	0.052	0.052	0.000	0.000	0.000	0.000
279	A	295	GLN	0	-0.013	-0.005	33.904	0.129	0.129	0.000	0.000	0.000	0.000
280	A	296	LEU	0	0.030	0.002	35.371	-0.131	-0.131	0.000	0.000	0.000	0.000
281	A	297	GLU	-1	-0.915	-0.965	32.561	-9.153	-9.153	0.000	0.000	0.000	0.000
282	A	298	TRP	0	-0.045	-0.015	29.112	-0.497	-0.497	0.000	0.000	0.000	0.000
283	A	299	ASP	-1	-0.842	-0.934	28.898	-10.552	-10.552	0.000	0.000	0.000	0.000
284	A	300	GLN	0	-0.001	-0.012	28.306	-0.403	-0.403	0.000	0.000	0.000	0.000
285	A	301	LYS	1	0.747	0.870	23.388	12.425	12.425	0.000	0.000	0.000	0.000
286	A	302	LEU	0	0.002	-0.004	24.902	0.179	0.179	0.000	0.000	0.000	0.000
287	A	303	TRP	0	0.032	0.013	22.449	-0.504	-0.504	0.000	0.000	0.000	0.000
288	A	304	TRP	0	-0.044	-0.024	21.301	-0.862	-0.862	0.000	0.000	0.000	0.000
289	A	305	VAL	0	0.038	0.029	21.180	-0.540	-0.540	0.000	0.000	0.000	0.000
290	A	306	HIS	0	0.044	0.022	18.167	-0.917	-0.917	0.000	0.000	0.000	0.000
291	A	307	LEU	0	-0.013	-0.009	16.890	-1.031	-1.031	0.000	0.000	0.000	0.000
292	A	308	GLU	-1	-0.742	-0.844	16.785	-15.585	-15.585	0.000	0.000	0.000	0.000
293	A	309	SER	0	0.022	0.001	15.343	-0.603	-0.603	0.000	0.000	0.000	0.000
294	A	310	LEU	0	-0.052	-0.007	11.984	-1.602	-1.602	0.000	0.000	0.000	0.000
295	A	311	VAL	0	0.014	0.003	12.077	-1.953	-1.953	0.000	0.000	0.000	0.000
296	A	312	ALA	0	0.022	0.010	13.468	-1.008	-1.008	0.000	0.000	0.000	0.000
297	A	313	LEU	0	-0.039	-0.006	9.456	-1.041	-1.041	0.000	0.000	0.000	0.000
298	A	314	ALA	0	0.003	0.007	8.498	-3.116	-3.116	0.000	0.000	0.000	0.000
299	A	315	MET	0	-0.015	-0.007	9.454	-1.592	-1.592	0.000	0.000	0.000	0.000
300	A	316	GLY	0	0.088	0.028	11.387	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	317	TYR	0	-0.088	-0.033	1.989	-20.830	-20.300	6.718	-3.022	-4.227	-0.041
302	A	318	ARG	1	0.931	0.955	7.839	20.488	20.488	0.000	0.000	0.000	0.000
303	A	319	LEU	0	-0.085	-0.048	9.675	0.887	0.887	0.000	0.000	0.000	0.000
304	A	320	THR	0	-0.027	-0.026	10.797	0.781	0.781	0.000	0.000	0.000	0.000
305	A	321	GLY	0	0.011	0.019	6.598	0.426	0.426	0.000	0.000	0.000	0.000
306	A	322	ARG	1	0.779	0.859	6.447	18.917	18.917	0.000	0.000	0.000	0.000
307	A	323	ASP	-1	-0.797	-0.914	2.975	-85.096	-82.722	0.078	-1.398	-1.054	-0.014
308	A	324	ALA	0	-0.031	-0.015	5.613	-2.134	-2.134	0.000	0.000	0.000	0.000
309	A	325	CYS	0	-0.024	-0.004	7.358	2.697	2.697	0.000	0.000	0.000	0.000
310	A	326	TRP	0	0.044	0.018	2.469	-15.630	-11.915	10.695	-3.634	-10.777	-0.047
311	A	327	ALA	0	-0.005	-0.003	4.544	3.168	3.227	-0.001	-0.010	-0.047	0.000
312	A	328	TRP	0	0.051	0.011	6.669	3.557	3.557	0.000	0.000	0.000	0.000
313	A	329	TYR	0	-0.018	0.003	6.434	3.150	3.150	0.000	0.000	0.000	0.000
314	A	330	GLN	0	-0.004	-0.007	5.169	-1.969	-1.814	-0.001	-0.004	-0.150	0.000
315	A	331	LYS	1	0.908	0.989	8.407	22.632	22.632	0.000	0.000	0.000	0.000
316	A	332	MET	0	0.018	0.014	11.633	2.395	2.395	0.000	0.000	0.000	0.000
317	A	333	HIS	0	0.021	0.038	9.834	1.328	1.328	0.000	0.000	0.000	0.000
318	A	334	ASP	-1	-0.858	-0.933	10.504	-23.036	-23.036	0.000	0.000	0.000	0.000
319	A	335	TYR	0	-0.029	0.010	12.774	1.270	1.270	0.000	0.000	0.000	0.000
320	A	336	SER	0	0.008	-0.031	15.427	1.352	1.352	0.000	0.000	0.000	0.000
321	A	337	TRP	0	-0.033	-0.034	12.668	1.757	1.757	0.000	0.000	0.000	0.000
322	A	338	GLN	0	-0.072	-0.043	15.339	1.100	1.100	0.000	0.000	0.000	0.000
323	A	339	HIS	0	-0.050	-0.015	17.792	1.120	1.120	0.000	0.000	0.000	0.000
324	A	340	PHE	0	-0.045	-0.020	19.805	0.631	0.631	0.000	0.000	0.000	0.000
325	A	341	ALA	0	-0.015	0.008	18.583	0.567	0.567	0.000	0.000	0.000	0.000
326	A	342	ASP	-1	-0.696	-0.814	20.708	-10.535	-10.535	0.000	0.000	0.000	0.000
327	A	343	PRO	0	0.022	0.008	20.296	0.360	0.360	0.000	0.000	0.000	0.000
328	A	344	GLU	-1	-0.916	-0.938	22.994	-10.239	-10.239	0.000	0.000	0.000	0.000
329	A	345	TYR	0	-0.063	-0.048	26.217	0.468	0.468	0.000	0.000	0.000	0.000
330	A	346	GLY	0	0.009	0.028	25.161	0.279	0.279	0.000	0.000	0.000	0.000
331	A	347	GLU	-1	-0.798	-0.883	23.938	-11.483	-11.483	0.000	0.000	0.000	0.000
332	A	348	TRP	0	-0.023	-0.027	16.489	-0.325	-0.325	0.000	0.000	0.000	0.000
333	A	349	PHE	0	0.051	0.008	23.788	0.503	0.503	0.000	0.000	0.000	0.000
334	A	350	GLY	0	-0.020	-0.024	24.932	-0.412	-0.412	0.000	0.000	0.000	0.000
335	A	351	TYR	0	0.018	0.002	26.565	-0.331	-0.331	0.000	0.000	0.000	0.000
336	A	352	LEU	0	0.043	0.044	23.461	0.298	0.298	0.000	0.000	0.000	0.000
337	A	353	ASN	0	-0.003	-0.024	27.882	-0.266	-0.266	0.000	0.000	0.000	0.000
338	A	354	ARG	1	0.832	0.893	27.048	10.814	10.814	0.000	0.000	0.000	0.000
339	A	355	ARG	1	0.864	0.939	26.333	9.448	9.448	0.000	0.000	0.000	0.000
340	A	356	GLY	0	0.014	0.020	24.475	-0.293	-0.293	0.000	0.000	0.000	0.000
341	A	357	GLU	-1	-0.874	-0.926	25.381	-10.079	-10.079	0.000	0.000	0.000	0.000
342	A	358	VAL	0	-0.009	-0.017	27.273	0.046	0.046	0.000	0.000	0.000	0.000
343	A	359	LEU	0	-0.025	0.001	29.225	0.298	0.298	0.000	0.000	0.000	0.000
344	A	360	LEU	0	-0.026	-0.019	31.587	0.379	0.379	0.000	0.000	0.000	0.000
345	A	361	ASN	0	0.008	0.001	31.552	-0.512	-0.512	0.000	0.000	0.000	0.000
346	A	362	LEU	0	-0.058	-0.021	30.618	0.221	0.221	0.000	0.000	0.000	0.000
347	A	363	LYS	1	0.776	0.871	26.782	10.265	10.265	0.000	0.000	0.000	0.000
348	A	364	GLY	0	0.031	0.010	29.374	-0.348	-0.348	0.000	0.000	0.000	0.000
349	A	365	GLY	0	0.057	0.024	31.947	0.230	0.230	0.000	0.000	0.000	0.000
350	A	366	LYS	1	0.942	0.992	34.891	7.676	7.676	0.000	0.000	0.000	0.000
351	A	367	TRP	0	-0.005	-0.011	32.448	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	368	LYS	1	0.796	0.912	25.859	10.971	10.971	0.000	0.000	0.000	0.000
353	A	369	GLY	0	0.077	0.021	29.387	0.353	0.353	0.000	0.000	0.000	0.000
354	A	370	CYS	0	-0.007	0.034	27.969	-0.447	-0.447	0.000	0.000	0.000	0.000
355	A	371	PHE	0	0.011	-0.006	26.527	0.041	0.041	0.000	0.000	0.000	0.000
356	A	372	HIS	1	0.833	0.900	23.006	12.325	12.325	0.000	0.000	0.000	0.000
357	A	373	VAL	0	0.026	0.024	20.934	-0.608	-0.608	0.000	0.000	0.000	0.000
358	A	374	PRO	0	0.041	0.024	20.516	-0.629	-0.629	0.000	0.000	0.000	0.000
359	A	375	ARG	1	0.864	0.911	20.872	13.027	13.027	0.000	0.000	0.000	0.000
360	A	376	ALA	0	0.036	0.022	17.614	-0.619	-0.619	0.000	0.000	0.000	0.000
361	A	377	MET	0	-0.013	0.006	16.282	-1.453	-1.453	0.000	0.000	0.000	0.000
362	A	378	TYR	0	0.045	0.018	16.098	-0.807	-0.807	0.000	0.000	0.000	0.000
363	A	379	LEU	0	0.031	0.005	16.437	-0.630	-0.630	0.000	0.000	0.000	0.000
364	A	380	CYS	0	-0.044	-0.018	12.001	-1.348	-1.348	0.000	0.000	0.000	0.000
365	A	381	TRP	0	-0.020	-0.026	11.695	-1.238	-1.238	0.000	0.000	0.000	0.000
366	A	382	GLN	0	0.004	0.002	12.652	-0.784	-0.784	0.000	0.000	0.000	0.000
367	A	383	GLN	0	-0.060	-0.015	10.594	-1.006	-1.006	0.000	0.000	0.000	0.000
368	A	384	PHE	0	0.027	-0.004	5.455	-2.300	-2.300	0.000	0.000	0.000	0.000
369	A	385	GLU	-1	-0.775	-0.856	8.868	-20.226	-20.226	0.000	0.000	0.000	0.000
370	A	386	ALA	0	-0.057	-0.019	11.431	-0.060	-0.060	0.000	0.000	0.000	0.000
371	A	387	LEU	0	-0.061	-0.023	5.618	-0.843	-0.843	0.000	0.000	0.000	0.000
372	A	388	SER	0	-0.085	-0.047	7.013	-1.852	-1.852	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)