FMO DATABASE

FMODB ID: LJK39

Calculation Name: 3VX6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VX6

Chain ID: A

ChEMBL ID:

UniProt ID: L7MTK3

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	273
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3941809.547392
FMO2-HF: Nuclear repulsion	3833548.180983
FMO2-HF: Total energy	-108261.36641
FMO2-MP2: Total energy	-108580.868818

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-129.135	-128.094	33.885	-18.537	-16.388	0.171

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.828 / q_NPA : -0.925

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	6	LYS	1	0.801	0.877	1.677	-113.478	-117.100	20.679	-10.053	-7.004	0.108
4	A	7	PHE	0	0.044	0.020	5.433	-3.933	-3.933	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.014	0.036	8.988	-0.104	-0.104	0.000	0.000	0.000	0.000
6	A	9	PRO	0	-0.023	-0.012	12.271	0.076	0.076	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.015	-0.035	14.496	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.013	0.018	16.301	-0.818	-0.818	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.030	0.040	19.340	0.827	0.827	0.000	0.000	0.000	0.000
10	A	13	SER	0	-0.072	-0.085	21.890	-0.659	-0.659	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.022	-0.015	24.988	-0.092	-0.092	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.023	-0.007	28.416	-0.156	-0.156	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.776	-0.869	31.054	8.711	8.711	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.034	-0.013	34.396	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.015	-0.068	36.990	0.008	0.008	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.050	0.022	32.078	-0.070	-0.070	0.000	0.000	0.000	0.000
17	A	20	PHE	0	0.064	0.007	31.505	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	21	HIS	0	-0.047	0.023	36.849	-0.264	-0.264	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.791	-0.878	38.086	7.704	7.704	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.076	-0.017	34.393	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.052	-0.070	38.070	-0.135	-0.135	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.803	0.865	41.030	-7.857	-7.857	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.078	0.034	38.306	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.709	0.869	38.376	-8.351	-8.351	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.063	-0.048	41.466	-0.113	-0.113	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.906	-0.924	44.425	7.101	7.101	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.030	-0.027	45.112	-0.188	-0.188	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.003	0.011	44.760	0.178	0.178	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.812	0.882	38.431	-8.417	-8.417	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.041	-0.015	41.827	0.155	0.155	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.829	-0.901	39.067	8.489	8.489	0.000	0.000	0.000	0.000
32	A	35	SER	0	0.005	-0.009	34.828	0.065	0.065	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.838	-0.903	36.086	8.409	8.409	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.916	-0.961	31.929	10.445	10.445	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.868	0.941	33.697	-8.553	-8.553	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.018	0.004	31.908	0.377	0.377	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.039	-0.025	28.838	-0.208	-0.208	0.000	0.000	0.000	0.000
38	A	41	TYR	0	0.011	-0.014	30.832	0.276	0.276	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.000	0.009	27.422	-0.097	-0.097	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.003	-0.002	29.460	0.243	0.243	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.034	-0.030	24.132	0.163	0.163	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.785	-0.876	27.781	10.696	10.696	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.026	-0.034	23.417	0.431	0.431	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.070	-0.011	25.419	0.273	0.273	0.000	0.000	0.000	0.000
45	A	48	GLN	0	-0.001	-0.006	26.708	0.364	0.364	0.000	0.000	0.000	0.000
46	A	49	PHE	0	0.003	0.026	20.199	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.035	-0.014	23.623	-0.504	-0.504	0.000	0.000	0.000	0.000
48	A	51	SER	0	-0.018	-0.035	21.189	0.366	0.366	0.000	0.000	0.000	0.000
49	A	52	ASN	0	-0.035	-0.021	18.277	0.423	0.423	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.010	0.031	16.744	0.835	0.835	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.044	0.020	19.433	-0.784	-0.784	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.010	-0.013	21.752	0.266	0.266	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.027	0.000	23.213	-0.314	-0.314	0.000	0.000	0.000	0.000
54	A	57	SER	0	-0.014	-0.030	25.744	-0.171	-0.171	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.040	-0.018	28.036	-0.164	-0.164	0.000	0.000	0.000	0.000
56	A	59	ARG	1	1.011	0.998	31.265	-9.791	-9.791	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.753	-0.850	34.904	8.273	8.273	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.853	-0.941	35.171	9.100	9.100	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.031	0.003	31.952	0.141	0.141	0.000	0.000	0.000	0.000
60	A	63	PHE	0	0.018	0.002	33.497	0.324	0.324	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.031	-0.005	36.046	0.004	0.004	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.925	0.972	35.128	-8.766	-8.766	0.000	0.000	0.000	0.000
63	A	66	PRO	0	-0.009	-0.018	34.514	-0.206	-0.206	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.831	-0.918	37.439	8.222	8.222	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.158	-0.095	32.989	0.051	0.051	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.906	-0.944	35.585	8.305	8.305	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.904	-0.958	34.086	9.512	9.512	0.000	0.000	0.000	0.000
68	A	71	HIS	0	0.013	0.035	36.136	0.186	0.186	0.000	0.000	0.000	0.000
69	A	72	ASN	0	-0.036	-0.029	32.652	0.411	0.411	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.042	0.036	26.678	0.037	0.037	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.022	-0.004	29.764	0.072	0.072	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.019	0.003	23.208	0.162	0.162	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.912	0.959	27.592	-10.524	-10.524	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.022	0.008	26.585	0.591	0.591	0.000	0.000	0.000	0.000
75	A	78	TYR	0	-0.014	-0.022	26.824	-0.797	-0.797	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.014	-0.007	28.025	0.403	0.403	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.012	0.005	29.739	-0.183	-0.183	0.000	0.000	0.000	0.000
78	A	81	ASN	0	-0.031	-0.012	31.209	0.257	0.257	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.054	0.005	29.525	-0.223	-0.223	0.000	0.000	0.000	0.000
80	A	83	ASN	0	0.028	-0.002	34.689	0.111	0.111	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.011	-0.023	37.049	-0.141	-0.141	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.022	0.013	33.790	0.316	0.316	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.842	-0.916	34.050	8.783	8.783	0.000	0.000	0.000	0.000
84	A	87	LEU	0	0.029	0.030	33.755	0.340	0.340	0.000	0.000	0.000	0.000
85	A	88	PHE	0	-0.006	0.027	28.810	0.370	0.370	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.922	0.954	29.778	-9.049	-9.049	0.000	0.000	0.000	0.000
87	A	90	ASN	0	-0.015	-0.014	29.362	0.537	0.537	0.000	0.000	0.000	0.000
88	A	91	CYS	0	-0.042	0.020	27.991	0.355	0.355	0.000	0.000	0.000	0.000
89	A	92	ASN	0	0.057	0.037	24.646	0.907	0.907	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.863	0.889	22.677	-11.788	-11.788	0.000	0.000	0.000	0.000
91	A	94	ILE	0	-0.002	0.007	18.519	0.451	0.451	0.000	0.000	0.000	0.000
92	A	95	GLN	0	0.004	-0.016	20.933	0.943	0.943	0.000	0.000	0.000	0.000
93	A	96	PHE	0	0.033	0.016	23.421	0.073	0.073	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.021	-0.003	17.773	0.067	0.067	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.876	0.933	19.139	-13.993	-13.993	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.827	-0.896	20.170	12.335	12.335	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.841	0.917	22.538	-12.229	-12.229	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.006	-0.006	18.852	0.162	0.162	0.000	0.000	0.000	0.000
99	A	102	GLN	0	-0.028	-0.029	19.646	0.171	0.171	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.835	-0.903	21.442	12.319	12.319	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.031	-0.002	20.042	-0.187	-0.187	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.027	-0.015	17.589	0.129	0.129	0.000	0.000	0.000	0.000
103	A	106	GLN	0	-0.033	-0.029	20.439	0.294	0.294	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.921	0.928	23.953	-11.657	-11.657	0.000	0.000	0.000	0.000
105	A	108	GLY	0	-0.002	-0.017	21.343	-0.245	-0.245	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.079	-0.049	20.829	0.046	0.046	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.879	-0.928	22.968	11.160	11.160	0.000	0.000	0.000	0.000
108	A	111	ASN	0	-0.090	-0.042	25.914	-0.808	-0.808	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.779	-0.903	25.332	12.393	12.393	0.000	0.000	0.000	0.000
110	A	113	LEU	0	0.043	0.030	18.918	0.384	0.384	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.041	-0.054	21.536	0.572	0.572	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.853	-0.907	23.561	11.784	11.784	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.049	0.001	17.877	0.196	0.196	0.000	0.000	0.000	0.000
114	A	117	ILE	0	-0.011	0.001	18.421	0.908	0.908	0.000	0.000	0.000	0.000
115	A	118	SER	0	0.006	-0.005	20.885	-0.859	-0.859	0.000	0.000	0.000	0.000
116	A	119	PHE	0	0.001	-0.007	21.360	0.848	0.848	0.000	0.000	0.000	0.000
117	A	120	TYR	0	0.045	0.018	22.836	-0.495	-0.495	0.000	0.000	0.000	0.000
118	A	121	MET	0	-0.021	0.002	24.348	0.489	0.489	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.014	0.024	26.090	-0.362	-0.362	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.004	-0.056	28.566	0.218	0.218	0.000	0.000	0.000	0.000
121	A	124	PHE	0	-0.021	0.002	31.327	-0.137	-0.137	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.027	0.031	34.542	0.037	0.037	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.801	-0.894	37.221	7.728	7.728	0.000	0.000	0.000	0.000
124	A	127	LEU	0	0.035	0.005	39.676	-0.060	-0.060	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.949	0.991	42.588	-7.127	-7.127	0.000	0.000	0.000	0.000
126	A	129	LYS	1	0.756	0.857	40.548	-8.009	-8.009	0.000	0.000	0.000	0.000
127	A	130	TYR	0	0.052	0.019	41.375	0.118	0.118	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.808	0.904	37.245	-7.888	-7.888	0.000	0.000	0.000	0.000
129	A	132	PHE	0	-0.020	0.010	34.820	0.014	0.014	0.000	0.000	0.000	0.000
130	A	133	TYR	0	0.008	-0.004	31.670	0.306	0.306	0.000	0.000	0.000	0.000
131	A	134	TYR	0	0.053	0.010	27.213	0.050	0.050	0.000	0.000	0.000	0.000
132	A	135	TRP	0	-0.046	-0.032	20.934	0.009	0.009	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.069	0.058	23.208	-0.194	-0.194	0.000	0.000	0.000	0.000
134	A	137	CYS	0	-0.038	-0.009	19.649	0.687	0.687	0.000	0.000	0.000	0.000
135	A	138	MET	0	0.042	0.049	17.708	-0.417	-0.417	0.000	0.000	0.000	0.000
136	A	139	PRO	0	-0.071	-0.033	17.120	1.247	1.247	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.005	0.011	12.042	0.650	0.650	0.000	0.000	0.000	0.000
138	A	141	PHE	0	0.020	-0.010	13.504	0.861	0.861	0.000	0.000	0.000	0.000
139	A	142	GLN	0	0.046	0.025	7.749	2.870	2.870	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.022	0.017	11.601	-1.176	-1.176	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.896	-0.970	10.941	27.224	27.224	0.000	0.000	0.000	0.000
142	A	145	GLY	0	0.009	0.009	9.605	-1.140	-1.140	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.046	-0.024	8.076	3.058	3.058	0.000	0.000	0.000	0.000
144	A	147	THR	0	-0.035	-0.015	2.684	-3.559	-0.499	1.412	-1.892	-2.580	0.024
145	A	148	TYR	0	0.030	0.018	2.796	-17.042	-15.182	0.284	-1.015	-1.129	0.011
146	A	149	GLN	0	0.031	0.027	1.901	-7.701	-8.310	11.502	-5.542	-5.351	0.028
147	A	150	ILE	0	0.008	0.006	3.716	-4.694	-4.491	0.009	-0.033	-0.179	0.000
148	A	151	ILE	0	-0.027	-0.011	6.613	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	152	SER	0	0.004	-0.006	8.905	-1.715	-1.715	0.000	0.000	0.000	0.000
150	A	153	SER	0	0.043	0.010	10.571	0.789	0.789	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.855	0.936	12.476	-16.144	-16.144	0.000	0.000	0.000	0.000
152	A	155	VAL	0	0.044	0.028	15.829	0.441	0.441	0.000	0.000	0.000	0.000
153	A	156	ILE	0	-0.060	-0.021	18.048	-0.320	-0.320	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.022	0.031	20.699	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	158	SER	0	0.066	0.033	24.300	0.112	0.112	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.862	-0.948	25.701	10.406	10.406	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.054	-0.023	26.199	-0.423	-0.423	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.841	-0.908	28.216	9.325	9.325	0.000	0.000	0.000	0.000
159	A	162	ILE	0	-0.046	-0.035	25.583	-0.037	-0.037	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.015	-0.027	24.866	0.342	0.342	0.000	0.000	0.000	0.000
161	A	164	VAL	0	0.040	0.028	26.635	0.093	0.093	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.025	-0.010	29.477	-0.268	-0.268	0.000	0.000	0.000	0.000
163	A	166	PHE	0	0.056	0.008	22.079	-0.163	-0.163	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.035	-0.029	26.255	0.074	0.074	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.837	0.945	28.675	-9.831	-9.831	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.043	-0.027	28.871	0.045	0.045	0.000	0.000	0.000	0.000
167	A	170	ASN	0	0.024	0.000	29.888	0.499	0.499	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.041	0.000	26.544	0.193	0.193	0.000	0.000	0.000	0.000
169	A	172	ILE	0	0.044	0.012	21.833	0.042	0.042	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.013	-0.003	19.247	0.795	0.795	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.004	0.000	22.248	-0.705	-0.705	0.000	0.000	0.000	0.000
172	A	175	CYS	0	-0.038	0.006	21.951	0.763	0.763	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.031	-0.004	22.844	-0.545	-0.545	0.000	0.000	0.000	0.000
174	A	177	ILE	0	0.038	0.021	24.500	0.327	0.327	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.038	-0.033	27.216	-0.542	-0.542	0.000	0.000	0.000	0.000
176	A	179	GLY	0	-0.033	-0.012	27.257	-0.361	-0.361	0.000	0.000	0.000	0.000
177	A	180	VAL	0	-0.013	-0.007	28.327	-0.072	-0.072	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.023	-0.005	25.745	0.243	0.243	0.000	0.000	0.000	0.000
179	A	182	GLN	0	-0.011	-0.005	26.968	-0.444	-0.444	0.000	0.000	0.000	0.000
180	A	183	LYS	1	1.013	1.007	26.649	-9.464	-9.464	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.048	0.055	22.570	0.011	0.011	0.000	0.000	0.000	0.000
182	A	185	THR	0	0.048	-0.003	24.317	0.329	0.329	0.000	0.000	0.000	0.000
183	A	186	PRO	0	0.068	0.023	24.587	0.298	0.298	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.834	-0.910	25.256	11.218	11.218	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.004	-0.012	26.681	-0.246	-0.246	0.000	0.000	0.000	0.000
186	A	189	LEU	0	0.022	-0.012	20.170	0.312	0.312	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.800	0.889	22.135	-11.158	-11.158	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.036	-0.018	24.095	0.042	0.042	0.000	0.000	0.000	0.000
189	A	192	CYS	0	-0.100	0.015	21.866	0.119	0.119	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.773	-0.887	21.850	12.505	12.505	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.806	0.870	18.477	-13.352	-13.352	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.048	0.029	17.596	-0.814	-0.814	0.000	0.000	0.000	0.000
193	A	196	VAL	0	-0.064	-0.016	18.276	0.755	0.755	0.000	0.000	0.000	0.000
194	A	197	PHE	0	0.035	-0.012	15.527	-0.264	-0.264	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.785	0.922	19.309	-11.758	-11.758	0.000	0.000	0.000	0.000
196	A	199	ASP	-1	-0.692	-0.844	15.261	20.911	20.911	0.000	0.000	0.000	0.000
197	A	200	PHE	0	0.010	-0.006	17.555	-0.828	-0.828	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.053	-0.038	14.254	-0.336	-0.336	0.000	0.000	0.000	0.000
199	A	202	HIS	0	0.078	0.040	17.172	0.555	0.555	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.031	-0.013	13.589	-0.207	-0.207	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.863	0.906	13.612	-18.030	-18.030	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.835	-0.898	10.134	21.559	21.559	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.031	0.007	8.911	2.518	2.518	0.000	0.000	0.000	0.000
204	A	207	PRO	0	0.020	0.037	9.412	-1.924	-1.924	0.000	0.000	0.000	0.000
205	A	208	SER	0	0.013	-0.009	11.487	1.760	1.760	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.007	-0.033	10.676	1.198	1.198	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.017	0.002	11.675	0.905	0.905	0.000	0.000	0.000	0.000
208	A	211	THR	0	0.029	0.003	11.290	-1.167	-1.167	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.844	0.940	7.246	-37.701	-37.701	0.000	0.000	0.000	0.000
210	A	213	ASN	0	-0.009	0.012	11.535	0.907	0.907	0.000	0.000	0.000	0.000
211	A	214	ILE	0	0.065	0.033	14.692	-0.477	-0.477	0.000	0.000	0.000	0.000
212	A	215	LEU	0	-0.006	0.004	9.054	-0.572	-0.572	0.000	0.000	0.000	0.000
213	A	216	THR	0	-0.041	-0.026	12.730	-0.220	-0.220	0.000	0.000	0.000	0.000
214	A	217	VAL	0	-0.019	-0.006	14.074	-0.923	-0.923	0.000	0.000	0.000	0.000
215	A	218	TRP	0	-0.009	-0.017	15.698	-0.317	-0.317	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.029	-0.037	13.464	-0.271	-0.271	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.911	0.950	15.889	-19.364	-19.364	0.000	0.000	0.000	0.000
218	A	221	LEU	0	-0.036	0.020	18.753	-0.771	-0.771	0.000	0.000	0.000	0.000
219	A	222	SER	0	-0.029	-0.005	19.583	-0.788	-0.788	0.000	0.000	0.000	0.000
220	A	223	PRO	0	0.001	0.018	17.691	0.898	0.898	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.812	0.885	16.536	-16.348	-16.348	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.945	-0.961	15.192	18.716	18.716	0.000	0.000	0.000	0.000
223	A	226	THR	0	-0.063	-0.063	12.580	2.521	2.521	0.000	0.000	0.000	0.000
224	A	227	TYR	0	-0.036	-0.015	12.422	-1.067	-1.067	0.000	0.000	0.000	0.000
225	A	228	THR	0	0.021	0.004	12.725	1.671	1.671	0.000	0.000	0.000	0.000
226	A	229	ILE	0	-0.014	-0.020	12.647	-0.837	-0.837	0.000	0.000	0.000	0.000
227	A	230	CYS	0	-0.050	-0.032	14.922	0.449	0.449	0.000	0.000	0.000	0.000
228	A	231	PHE	0	0.014	-0.005	12.156	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.007	-0.011	17.126	-0.307	-0.307	0.000	0.000	0.000	0.000
230	A	233	ARG	1	0.800	0.855	14.547	-18.526	-18.526	0.000	0.000	0.000	0.000
231	A	234	SER	0	-0.042	-0.037	21.580	-0.186	-0.186	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.836	-0.904	20.465	14.147	14.147	0.000	0.000	0.000	0.000
233	A	236	GLU	-1	-0.882	-0.910	22.637	11.688	11.688	0.000	0.000	0.000	0.000
234	A	237	SER	0	-0.104	-0.093	17.301	0.594	0.594	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.044	-0.023	17.168	0.934	0.934	0.000	0.000	0.000	0.000
236	A	239	PHE	0	0.005	0.004	11.227	-0.211	-0.211	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.783	-0.861	15.937	15.474	15.474	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.015	-0.020	10.651	0.333	0.333	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.896	-0.901	11.473	19.335	19.335	0.000	0.000	0.000	0.000
240	A	243	ILE	0	-0.030	-0.037	7.340	2.444	2.444	0.000	0.000	0.000	0.000
241	A	244	ILE	0	0.076	0.061	6.699	-2.378	-2.378	0.000	0.000	0.000	0.000
242	A	245	ILE	0	-0.025	-0.016	6.943	5.820	5.820	0.000	0.000	0.000	0.000
243	A	246	ASN	0	-0.018	-0.022	4.611	3.204	3.353	-0.001	-0.002	-0.145	0.000
244	A	247	ASN	0	0.006	-0.019	7.413	-1.647	-1.647	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.026	0.005	10.156	-0.393	-0.393	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.025	-0.034	11.268	-2.366	-2.366	0.000	0.000	0.000	0.000
247	A	250	ASN	0	-0.003	0.034	13.728	-2.901	-2.901	0.000	0.000	0.000	0.000
248	A	251	PRO	0	0.021	-0.004	15.552	0.282	0.282	0.000	0.000	0.000	0.000
249	A	252	SER	0	-0.016	0.010	16.750	-1.084	-1.084	0.000	0.000	0.000	0.000
250	A	253	LEU	0	-0.011	0.006	15.408	1.376	1.376	0.000	0.000	0.000	0.000
251	A	254	LYS	1	0.883	0.942	10.831	-25.096	-25.096	0.000	0.000	0.000	0.000
252	A	255	VAL	0	-0.011	-0.004	13.004	1.362	1.362	0.000	0.000	0.000	0.000
253	A	256	SER	0	-0.093	-0.041	12.286	0.532	0.532	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.135	0.038	14.658	-0.343	-0.343	0.000	0.000	0.000	0.000
255	A	258	TRP	0	-0.065	-0.030	16.186	-0.811	-0.811	0.000	0.000	0.000	0.000
256	A	259	GLU	-1	-0.723	-0.813	17.760	14.621	14.621	0.000	0.000	0.000	0.000
257	A	260	LYS	1	0.888	0.966	16.452	-17.193	-17.193	0.000	0.000	0.000	0.000
258	A	261	ASN	0	0.018	-0.013	19.758	-0.626	-0.626	0.000	0.000	0.000	0.000
259	A	262	GLY	0	0.015	0.008	22.259	0.290	0.290	0.000	0.000	0.000	0.000
260	A	263	LEU	0	0.054	0.024	21.859	0.739	0.739	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.019	0.027	21.570	0.484	0.484	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.880	0.911	17.856	-16.049	-16.049	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.021	-0.005	16.558	0.763	0.763	0.000	0.000	0.000	0.000
264	A	267	ALA	0	-0.015	0.007	20.361	-0.366	-0.366	0.000	0.000	0.000	0.000
265	A	268	PRO	0	0.007	0.008	24.038	0.161	0.161	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.814	0.914	24.353	-12.834	-12.834	0.000	0.000	0.000	0.000
267	A	270	SER	0	0.004	-0.009	28.180	-0.134	-0.134	0.000	0.000	0.000	0.000
268	A	271	ILE	0	-0.005	0.003	31.808	-0.025	-0.025	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.793	-0.899	34.265	7.993	7.993	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.009	0.020	37.392	-0.111	-0.111	0.000	0.000	0.000	0.000
271	A	274	SER	0	0.009	-0.026	39.845	-0.248	-0.248	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.046	-0.015	41.022	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	276	LEU	0	0.024	0.033	43.105	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)