FMO DATABASE

FMODB ID: 63MQZ

Calculation Name: 7ME0-B-EM89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7ME0

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2021-05-07

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5260556.619142
FMO2-HF: Nuclear repulsion	5124476.419382
FMO2-HF: Total energy	-136080.19976
FMO2-MP2: Total energy	-136478.348153

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(B:-1:ALA )

Summations of interaction energy for fragment #1(B:-1:ALA )

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.
-3.602	-2.239	-0.015	-0.521	-0.828	0.002

Interaction energy analysis for fragmet #1(B:-1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.013

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	B	1	SER	0	0.010	-0.004	3.794	-1.179	0.018	-0.014	-0.494	-0.689	0.002
4	B	2	LEU	0	0.046	0.025	6.171	0.252	0.252	0.000	0.000	0.000	0.000
5	B	3	GLU	-1	-0.816	-0.913	9.005	-0.807	-0.807	0.000	0.000	0.000	0.000
6	B	4	ASN	0	-0.024	-0.023	5.881	0.208	0.208	0.000	0.000	0.000	0.000
7	B	5	VAL	0	-0.016	-0.008	7.931	0.258	0.258	0.000	0.000	0.000	0.000
8	B	6	ALA	0	0.025	0.010	10.104	0.109	0.109	0.000	0.000	0.000	0.000
9	B	7	PHE	0	0.013	0.026	10.238	0.076	0.076	0.000	0.000	0.000	0.000
10	B	8	ASN	0	-0.027	-0.017	8.258	0.221	0.221	0.000	0.000	0.000	0.000
11	B	9	VAL	0	-0.004	0.003	12.094	0.068	0.068	0.000	0.000	0.000	0.000
12	B	10	VAL	0	-0.017	-0.004	15.174	0.037	0.037	0.000	0.000	0.000	0.000
13	B	11	ASN	0	-0.091	-0.051	14.247	0.050	0.050	0.000	0.000	0.000	0.000
14	B	12	LYS	1	0.823	0.888	14.018	0.127	0.127	0.000	0.000	0.000	0.000
15	B	13	GLY	0	0.011	0.029	16.969	0.029	0.029	0.000	0.000	0.000	0.000
16	B	14	HIS	0	-0.093	-0.063	14.958	0.011	0.011	0.000	0.000	0.000	0.000
17	B	15	PHE	0	0.007	-0.009	6.308	0.031	0.031	0.000	0.000	0.000	0.000
18	B	16	ASP	-1	-0.822	-0.891	11.479	0.015	0.015	0.000	0.000	0.000	0.000
19	B	17	GLY	0	-0.010	0.011	7.581	0.060	0.060	0.000	0.000	0.000	0.000
20	B	18	GLN	0	-0.075	-0.048	8.164	-0.048	-0.048	0.000	0.000	0.000	0.000
21	B	19	GLN	0	-0.019	-0.009	4.183	-0.904	-0.738	-0.001	-0.027	-0.139	0.000
22	B	20	GLY	0	0.050	0.026	7.208	0.231	0.231	0.000	0.000	0.000	0.000
23	B	21	GLU	-1	-0.917	-0.967	6.858	-1.668	-1.668	0.000	0.000	0.000	0.000
24	B	22	VAL	0	-0.008	-0.001	10.596	0.115	0.115	0.000	0.000	0.000	0.000
25	B	23	PRO	0	-0.004	-0.005	13.574	-0.036	-0.036	0.000	0.000	0.000	0.000
26	B	24	VAL	0	0.015	0.011	13.678	0.031	0.031	0.000	0.000	0.000	0.000
27	B	25	SER	0	-0.025	-0.008	16.362	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	26	ILE	0	-0.012	-0.003	15.939	0.011	0.011	0.000	0.000	0.000	0.000
29	B	27	ILE	0	0.003	-0.004	20.044	0.006	0.006	0.000	0.000	0.000	0.000
30	B	28	ASN	0	-0.010	-0.014	23.807	0.004	0.004	0.000	0.000	0.000	0.000
31	B	29	ASN	0	0.050	0.031	22.897	0.002	0.002	0.000	0.000	0.000	0.000
32	B	30	THR	0	0.031	0.037	22.808	0.009	0.009	0.000	0.000	0.000	0.000
33	B	31	VAL	0	-0.053	-0.022	16.617	-0.014	-0.014	0.000	0.000	0.000	0.000
34	B	32	TYR	0	0.030	0.011	19.773	0.010	0.010	0.000	0.000	0.000	0.000
35	B	33	THR	0	-0.002	-0.010	17.224	-0.035	-0.035	0.000	0.000	0.000	0.000
36	B	34	LYS	1	0.785	0.911	19.218	0.212	0.212	0.000	0.000	0.000	0.000
37	B	35	VAL	0	0.031	0.013	20.373	-0.022	-0.022	0.000	0.000	0.000	0.000
38	B	36	ASP	-1	-0.890	-0.954	22.678	-0.147	-0.147	0.000	0.000	0.000	0.000
39	B	37	GLY	0	-0.039	-0.029	24.262	0.012	0.012	0.000	0.000	0.000	0.000
40	B	38	VAL	0	-0.021	-0.014	25.735	0.008	0.008	0.000	0.000	0.000	0.000
41	B	39	ASP	-1	-0.865	-0.934	22.738	-0.182	-0.182	0.000	0.000	0.000	0.000
42	B	40	VAL	0	-0.016	-0.003	22.745	0.016	0.016	0.000	0.000	0.000	0.000
43	B	41	GLU	-1	-0.906	-0.961	22.252	-0.087	-0.087	0.000	0.000	0.000	0.000
44	B	42	LEU	0	-0.061	-0.033	17.008	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	43	PHE	0	-0.011	-0.022	19.478	0.015	0.015	0.000	0.000	0.000	0.000
46	B	44	GLU	-1	-0.855	-0.924	21.405	-0.033	-0.033	0.000	0.000	0.000	0.000
47	B	45	ASN	0	-0.051	-0.035	21.569	0.022	0.022	0.000	0.000	0.000	0.000
48	B	46	LYS	1	0.911	0.971	23.335	0.008	0.008	0.000	0.000	0.000	0.000
49	B	47	THR	0	-0.071	-0.036	22.430	0.015	0.015	0.000	0.000	0.000	0.000
50	B	48	THR	0	-0.009	-0.014	24.898	-0.006	-0.006	0.000	0.000	0.000	0.000
51	B	49	LEU	0	-0.028	-0.003	18.873	0.005	0.005	0.000	0.000	0.000	0.000
52	B	50	PRO	0	0.038	0.012	17.638	-0.018	-0.018	0.000	0.000	0.000	0.000
53	B	51	VAL	0	0.059	0.038	18.548	0.010	0.010	0.000	0.000	0.000	0.000
54	B	52	ASN	0	0.024	0.004	12.713	0.014	0.014	0.000	0.000	0.000	0.000
55	B	53	VAL	0	0.005	0.005	14.078	0.004	0.004	0.000	0.000	0.000	0.000
56	B	54	ALA	0	0.007	0.008	15.238	0.032	0.032	0.000	0.000	0.000	0.000
57	B	55	PHE	0	0.038	0.020	13.831	0.006	0.006	0.000	0.000	0.000	0.000
58	B	56	GLU	-1	-0.823	-0.904	9.959	0.518	0.518	0.000	0.000	0.000	0.000
59	B	57	LEU	0	-0.021	-0.026	13.356	0.039	0.039	0.000	0.000	0.000	0.000
60	B	58	TRP	0	0.050	0.025	15.720	0.003	0.003	0.000	0.000	0.000	0.000
61	B	59	ALA	0	-0.015	0.000	13.439	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	60	LYS	1	0.765	0.856	8.148	-0.716	-0.716	0.000	0.000	0.000	0.000
63	B	61	ARG	1	0.827	0.939	14.126	0.033	0.033	0.000	0.000	0.000	0.000
64	B	62	ASN	0	-0.022	-0.023	17.482	-0.021	-0.021	0.000	0.000	0.000	0.000
65	B	63	ILE	0	0.029	0.023	18.592	-0.013	-0.013	0.000	0.000	0.000	0.000
66	B	64	LYS	1	0.837	0.923	20.523	-0.157	-0.157	0.000	0.000	0.000	0.000
67	B	65	PRO	0	0.012	0.002	23.176	0.004	0.004	0.000	0.000	0.000	0.000
68	B	66	VAL	0	0.001	0.011	23.165	0.013	0.013	0.000	0.000	0.000	0.000
69	B	67	PRO	0	0.010	0.009	26.501	-0.010	-0.010	0.000	0.000	0.000	0.000
70	B	68	GLU	-1	-0.744	-0.832	28.259	0.052	0.052	0.000	0.000	0.000	0.000
71	B	69	VAL	0	0.037	0.006	27.007	0.004	0.004	0.000	0.000	0.000	0.000
72	B	70	LYS	1	0.869	0.935	29.628	-0.044	-0.044	0.000	0.000	0.000	0.000
73	B	71	ILE	0	-0.014	-0.001	32.052	0.001	0.001	0.000	0.000	0.000	0.000
74	B	72	LEU	0	-0.001	-0.007	26.258	0.004	0.004	0.000	0.000	0.000	0.000
75	B	73	ASN	0	0.013	0.001	30.243	0.011	0.011	0.000	0.000	0.000	0.000
76	B	74	ASN	0	-0.058	-0.021	32.178	0.002	0.002	0.000	0.000	0.000	0.000
77	B	75	LEU	0	-0.041	-0.016	32.168	0.000	0.000	0.000	0.000	0.000	0.000
78	B	76	GLY	0	-0.014	0.009	32.415	0.003	0.003	0.000	0.000	0.000	0.000
79	B	77	VAL	0	-0.047	-0.029	26.086	0.008	0.008	0.000	0.000	0.000	0.000
80	B	78	ASP	-1	-0.818	-0.896	26.546	0.138	0.138	0.000	0.000	0.000	0.000
81	B	79	ILE	0	-0.052	-0.024	19.805	0.009	0.009	0.000	0.000	0.000	0.000
82	B	80	ALA	0	0.010	0.016	20.320	-0.012	-0.012	0.000	0.000	0.000	0.000
83	B	81	ALA	0	-0.003	-0.003	19.002	0.037	0.037	0.000	0.000	0.000	0.000
84	B	82	ASN	0	-0.061	-0.034	14.504	0.029	0.029	0.000	0.000	0.000	0.000
85	B	83	THR	0	0.003	-0.004	15.272	-0.020	-0.020	0.000	0.000	0.000	0.000
86	B	84	VAL	0	0.053	0.033	15.449	0.011	0.011	0.000	0.000	0.000	0.000
87	B	85	ILE	0	-0.011	0.001	18.140	-0.024	-0.024	0.000	0.000	0.000	0.000
88	B	86	TRP	0	0.033	0.012	19.502	0.010	0.010	0.000	0.000	0.000	0.000
89	B	87	ASP	-1	-0.810	-0.896	22.673	0.062	0.062	0.000	0.000	0.000	0.000
90	B	88	TYR	0	0.045	0.008	22.953	-0.009	-0.009	0.000	0.000	0.000	0.000
91	B	89	LYS	1	0.855	0.952	27.726	-0.051	-0.051	0.000	0.000	0.000	0.000
92	B	90	ARG	1	0.827	0.889	26.183	-0.085	-0.085	0.000	0.000	0.000	0.000
93	B	91	ASP	-1	-0.869	-0.915	25.734	0.011	0.011	0.000	0.000	0.000	0.000
94	B	92	ALA	0	0.024	-0.006	23.774	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	93	PRO	0	-0.002	0.015	20.290	0.001	0.001	0.000	0.000	0.000	0.000
96	B	94	ALA	0	-0.012	-0.015	22.420	-0.007	-0.007	0.000	0.000	0.000	0.000
97	B	95	HIS	0	-0.015	0.003	22.266	0.006	0.006	0.000	0.000	0.000	0.000
98	B	96	ILE	0	0.007	0.005	21.976	0.006	0.006	0.000	0.000	0.000	0.000
99	B	97	SER	0	0.000	0.002	19.291	0.003	0.003	0.000	0.000	0.000	0.000
100	B	98	THR	0	0.014	-0.013	14.844	-0.033	-0.033	0.000	0.000	0.000	0.000
101	B	99	ILE	0	-0.006	-0.013	16.285	0.010	0.010	0.000	0.000	0.000	0.000
102	B	100	GLY	0	-0.003	-0.012	12.224	0.000	0.000	0.000	0.000	0.000	0.000
103	B	101	VAL	0	-0.068	-0.030	11.357	0.056	0.056	0.000	0.000	0.000	0.000
104	B	102	CYS	0	0.010	0.014	10.178	0.139	0.139	0.000	0.000	0.000	0.000
105	B	103	SER	0	-0.017	-0.005	7.994	-0.045	-0.045	0.000	0.000	0.000	0.000
106	B	104	MET	0	-0.019	-0.025	10.278	-0.105	-0.105	0.000	0.000	0.000	0.000
107	B	105	THR	0	0.031	-0.005	13.171	-0.069	-0.069	0.000	0.000	0.000	0.000
108	B	106	ASP	-1	-0.842	-0.857	11.992	0.829	0.829	0.000	0.000	0.000	0.000
109	B	107	ILE	0	0.033	0.021	14.939	-0.020	-0.020	0.000	0.000	0.000	0.000
110	B	108	ALA	0	-0.032	-0.022	16.411	-0.025	-0.025	0.000	0.000	0.000	0.000
111	B	109	LYS	1	0.819	0.893	9.613	-1.284	-1.284	0.000	0.000	0.000	0.000
112	B	110	LYS	1	0.937	0.965	14.043	-0.529	-0.529	0.000	0.000	0.000	0.000
113	B	111	PRO	0	0.056	0.013	17.142	-0.021	-0.021	0.000	0.000	0.000	0.000
114	B	112	THR	0	-0.021	-0.005	20.365	-0.022	-0.022	0.000	0.000	0.000	0.000
115	B	113	GLU	-1	-0.799	-0.895	17.017	0.459	0.459	0.000	0.000	0.000	0.000
116	B	114	THR	0	0.006	-0.011	21.478	-0.014	-0.014	0.000	0.000	0.000	0.000
117	B	115	ILE	0	-0.005	-0.002	20.530	-0.019	-0.019	0.000	0.000	0.000	0.000
118	B	116	CYS	0	-0.011	-0.004	20.496	-0.007	-0.007	0.000	0.000	0.000	0.000
119	B	117	ALA	0	-0.004	0.026	23.830	-0.014	-0.014	0.000	0.000	0.000	0.000
120	B	118	PRO	0	-0.030	-0.036	26.914	-0.012	-0.012	0.000	0.000	0.000	0.000
121	B	119	LEU	0	-0.009	0.014	23.902	-0.008	-0.008	0.000	0.000	0.000	0.000
122	B	120	THR	0	-0.019	-0.007	27.699	0.001	0.001	0.000	0.000	0.000	0.000
123	B	121	VAL	0	-0.021	-0.010	22.339	0.005	0.005	0.000	0.000	0.000	0.000
124	B	122	PHE	0	0.005	-0.002	22.765	-0.016	-0.016	0.000	0.000	0.000	0.000
125	B	123	PHE	0	0.021	-0.013	22.278	0.025	0.025	0.000	0.000	0.000	0.000
126	B	124	ASP	-1	-0.706	-0.842	21.786	0.126	0.126	0.000	0.000	0.000	0.000
127	B	125	GLY	0	-0.007	-0.024	23.061	0.011	0.011	0.000	0.000	0.000	0.000
128	B	126	ARG	1	0.712	0.824	23.788	-0.115	-0.115	0.000	0.000	0.000	0.000
129	B	127	VAL	0	-0.066	-0.021	17.956	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	128	ASP	-1	-0.872	-0.943	19.802	0.181	0.181	0.000	0.000	0.000	0.000
131	B	129	GLY	0	0.032	0.020	19.902	0.028	0.028	0.000	0.000	0.000	0.000
132	B	130	GLN	0	0.000	-0.006	18.384	-0.012	-0.012	0.000	0.000	0.000	0.000
133	B	131	VAL	0	0.023	0.014	22.780	-0.006	-0.006	0.000	0.000	0.000	0.000
134	B	132	ASP	-1	-0.881	-0.948	25.247	0.140	0.140	0.000	0.000	0.000	0.000
135	B	133	LEU	0	-0.016	0.004	19.666	0.000	0.000	0.000	0.000	0.000	0.000
136	B	134	PHE	0	0.010	0.008	24.349	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	135	ARG	1	0.831	0.910	27.082	-0.123	-0.123	0.000	0.000	0.000	0.000
138	B	136	ASN	0	-0.064	-0.050	26.481	-0.014	-0.014	0.000	0.000	0.000	0.000
139	B	137	ALA	0	-0.009	0.029	26.072	0.001	0.001	0.000	0.000	0.000	0.000
140	B	138	ARG	1	0.824	0.911	27.857	-0.133	-0.133	0.000	0.000	0.000	0.000
141	B	139	ASN	0	0.039	0.027	29.303	-0.021	-0.021	0.000	0.000	0.000	0.000
142	B	140	GLY	0	0.046	0.019	28.123	0.016	0.016	0.000	0.000	0.000	0.000
143	B	141	VAL	0	-0.021	-0.014	27.854	-0.014	-0.014	0.000	0.000	0.000	0.000
144	B	142	LEU	0	-0.047	-0.013	26.641	0.012	0.012	0.000	0.000	0.000	0.000
145	B	143	ILE	0	0.021	0.023	26.260	-0.011	-0.011	0.000	0.000	0.000	0.000
146	B	144	THR	0	-0.012	-0.017	27.686	0.011	0.011	0.000	0.000	0.000	0.000
147	B	145	GLU	-1	-0.786	-0.896	28.711	0.069	0.069	0.000	0.000	0.000	0.000
148	B	146	GLY	0	0.030	0.025	31.203	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	147	SER	0	0.008	0.019	33.829	0.001	0.001	0.000	0.000	0.000	0.000
150	B	148	VAL	0	0.023	0.012	30.632	0.002	0.002	0.000	0.000	0.000	0.000
151	B	149	LYS	1	0.967	0.974	33.792	-0.079	-0.079	0.000	0.000	0.000	0.000
152	B	150	GLY	0	0.008	-0.004	35.600	0.005	0.005	0.000	0.000	0.000	0.000
153	B	151	LEU	0	-0.015	0.006	33.150	0.001	0.001	0.000	0.000	0.000	0.000
154	B	152	GLN	0	0.029	0.012	37.335	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	153	PRO	0	-0.035	-0.006	36.603	0.003	0.003	0.000	0.000	0.000	0.000
156	B	154	SER	0	0.046	0.043	36.764	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	155	VAL	0	0.016	0.011	36.687	0.004	0.004	0.000	0.000	0.000	0.000
158	B	156	GLY	0	0.048	0.024	35.647	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	157	PRO	0	-0.006	0.006	34.814	-0.004	-0.004	0.000	0.000	0.000	0.000
160	B	158	LYS	1	0.975	0.992	36.125	-0.036	-0.036	0.000	0.000	0.000	0.000
161	B	159	GLN	0	-0.017	0.006	35.139	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	160	ALA	0	-0.026	-0.011	29.842	0.005	0.005	0.000	0.000	0.000	0.000
163	B	161	SER	0	0.000	-0.003	27.998	-0.007	-0.007	0.000	0.000	0.000	0.000
164	B	162	LEU	0	0.015	0.001	25.247	0.010	0.010	0.000	0.000	0.000	0.000
165	B	163	ASN	0	-0.013	-0.017	22.969	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	164	GLY	0	0.049	0.021	25.292	-0.007	-0.007	0.000	0.000	0.000	0.000
167	B	165	VAL	0	-0.023	0.005	27.874	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	166	THR	0	-0.075	-0.057	30.720	0.005	0.005	0.000	0.000	0.000	0.000
169	B	167	LEU	0	-0.002	0.006	30.933	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	168	ILE	0	0.008	-0.010	34.007	0.005	0.005	0.000	0.000	0.000	0.000
171	B	169	GLY	0	-0.039	-0.019	33.490	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	170	GLU	-1	-0.924	-0.954	34.360	0.019	0.019	0.000	0.000	0.000	0.000
173	B	171	ALA	0	-0.025	-0.020	32.349	0.001	0.001	0.000	0.000	0.000	0.000
174	B	172	VAL	0	-0.049	-0.022	28.279	0.003	0.003	0.000	0.000	0.000	0.000
175	B	173	LYS	1	0.885	0.931	30.478	-0.061	-0.061	0.000	0.000	0.000	0.000
176	B	174	THR	0	0.014	-0.008	30.340	0.004	0.004	0.000	0.000	0.000	0.000
177	B	175	GLN	0	-0.042	-0.006	32.236	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	176	PHE	0	-0.053	-0.028	28.674	0.004	0.004	0.000	0.000	0.000	0.000
179	B	177	ASN	0	-0.025	-0.025	32.700	-0.007	-0.007	0.000	0.000	0.000	0.000
180	B	178	TYR	0	0.031	-0.005	31.561	0.010	0.010	0.000	0.000	0.000	0.000
181	B	179	TYR	0	0.011	0.000	31.909	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	180	LYS	1	0.930	0.949	32.003	-0.092	-0.092	0.000	0.000	0.000	0.000
183	B	181	LYS	1	0.809	0.927	31.184	-0.137	-0.137	0.000	0.000	0.000	0.000
184	B	182	VAL	0	0.053	0.019	32.854	0.006	0.006	0.000	0.000	0.000	0.000
185	B	183	ASP	-1	-0.827	-0.914	34.145	0.105	0.105	0.000	0.000	0.000	0.000
186	B	184	GLY	0	-0.044	-0.023	33.522	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	185	VAL	0	-0.065	-0.022	34.517	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	186	VAL	0	-0.023	-0.023	34.955	0.003	0.003	0.000	0.000	0.000	0.000
189	B	187	GLN	0	-0.023	-0.014	36.732	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	188	GLN	0	-0.016	-0.009	38.712	0.001	0.001	0.000	0.000	0.000	0.000
191	B	189	LEU	0	-0.050	-0.026	35.918	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	190	PRO	0	0.006	0.007	40.120	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	191	GLU	-1	-0.909	-0.952	42.325	0.052	0.052	0.000	0.000	0.000	0.000
194	B	192	THR	0	-0.042	-0.034	40.294	0.000	0.000	0.000	0.000	0.000	0.000
195	B	193	TYR	0	-0.005	-0.010	43.807	0.000	0.000	0.000	0.000	0.000	0.000
196	B	194	PHE	0	0.011	0.006	38.070	0.003	0.003	0.000	0.000	0.000	0.000
197	B	195	THR	0	-0.044	-0.043	39.607	-0.003	-0.003	0.000	0.000	0.000	0.000
198	B	196	GLN	0	-0.034	-0.006	39.686	0.001	0.001	0.000	0.000	0.000	0.000
199	B	197	SER	0	-0.054	-0.064	35.934	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	198	ARG	1	0.768	0.877	37.910	-0.026	-0.026	0.000	0.000	0.000	0.000
201	B	199	ASN	0	0.031	0.003	38.169	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	200	LEU	0	-0.001	0.004	40.727	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	201	GLN	0	0.029	0.016	41.834	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	202	GLU	-1	-0.915	-0.953	39.539	0.012	0.012	0.000	0.000	0.000	0.000
205	B	203	PHE	0	0.038	0.031	42.955	0.001	0.001	0.000	0.000	0.000	0.000
206	B	204	LYS	1	0.826	0.897	41.266	-0.014	-0.014	0.000	0.000	0.000	0.000
207	B	205	PRO	0	-0.036	-0.007	45.519	0.002	0.002	0.000	0.000	0.000	0.000
208	B	206	ARG	1	0.847	0.907	39.321	-0.029	-0.029	0.000	0.000	0.000	0.000
209	B	207	SER	0	-0.021	-0.044	46.869	0.001	0.001	0.000	0.000	0.000	0.000
210	B	208	GLN	0	0.017	-0.005	50.280	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	209	MET	0	0.009	0.028	53.631	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	210	GLU	-1	-0.719	-0.851	48.103	0.022	0.022	0.000	0.000	0.000	0.000
213	B	211	ILE	0	-0.007	-0.006	51.315	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	212	ASP	-1	-0.755	-0.833	53.613	0.013	0.013	0.000	0.000	0.000	0.000
215	B	213	PHE	0	-0.037	-0.015	53.405	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	214	LEU	0	-0.069	-0.043	49.987	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	215	GLU	-1	-1.010	-1.005	54.676	0.009	0.009	0.000	0.000	0.000	0.000
218	B	216	LEU	0	-0.071	-0.027	57.609	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	217	ALA	0	-0.027	-0.015	59.799	0.000	0.000	0.000	0.000	0.000	0.000
220	B	218	MET	0	-0.038	-0.019	60.849	0.001	0.001	0.000	0.000	0.000	0.000
221	B	219	ASP	-1	-0.879	-0.945	62.490	0.010	0.010	0.000	0.000	0.000	0.000
222	B	220	GLU	-1	-0.757	-0.878	63.760	0.010	0.010	0.000	0.000	0.000	0.000
223	B	221	PHE	0	-0.025	-0.009	56.630	0.001	0.001	0.000	0.000	0.000	0.000
224	B	222	ILE	0	-0.052	-0.037	61.020	0.001	0.001	0.000	0.000	0.000	0.000
225	B	223	GLU	-1	-0.876	-0.924	63.195	0.011	0.011	0.000	0.000	0.000	0.000
226	B	224	ARG	1	0.835	0.916	60.689	-0.012	-0.012	0.000	0.000	0.000	0.000
227	B	225	TYR	0	-0.050	-0.051	58.400	0.001	0.001	0.000	0.000	0.000	0.000
228	B	226	LYS	1	0.768	0.890	62.044	-0.013	-0.013	0.000	0.000	0.000	0.000
229	B	227	LEU	0	-0.024	-0.013	58.724	0.001	0.001	0.000	0.000	0.000	0.000
230	B	228	GLU	-1	-0.800	-0.922	62.723	0.014	0.014	0.000	0.000	0.000	0.000
231	B	229	GLY	0	-0.046	-0.014	65.397	0.000	0.000	0.000	0.000	0.000	0.000
232	B	230	TYR	0	-0.005	-0.027	60.091	0.000	0.000	0.000	0.000	0.000	0.000
233	B	231	ALA	0	0.005	0.017	60.092	0.001	0.001	0.000	0.000	0.000	0.000
234	B	232	PHE	0	0.100	0.032	55.387	0.000	0.000	0.000	0.000	0.000	0.000
235	B	233	GLU	-1	-0.845	-0.939	58.564	0.015	0.015	0.000	0.000	0.000	0.000
236	B	234	HIS	0	-0.015	0.007	59.599	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	235	ILE	0	-0.020	-0.020	55.649	0.000	0.000	0.000	0.000	0.000	0.000
238	B	236	VAL	0	-0.067	-0.031	53.345	0.001	0.001	0.000	0.000	0.000	0.000
239	B	237	TYR	0	0.033	-0.004	54.389	0.000	0.000	0.000	0.000	0.000	0.000
240	B	238	GLY	0	-0.021	0.018	56.257	0.000	0.000	0.000	0.000	0.000	0.000
241	B	239	ASP	-1	-0.813	-0.879	57.019	0.011	0.011	0.000	0.000	0.000	0.000
242	B	240	PHE	0	0.013	-0.008	54.958	0.000	0.000	0.000	0.000	0.000	0.000
243	B	241	SER	0	-0.060	-0.055	60.215	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	242	HIS	1	0.839	0.915	62.277	-0.012	-0.012	0.000	0.000	0.000	0.000
245	B	243	SER	0	0.056	0.035	61.006	0.000	0.000	0.000	0.000	0.000	0.000
246	B	244	GLN	0	0.007	0.008	55.728	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	245	LEU	0	0.006	0.003	53.556	0.000	0.000	0.000	0.000	0.000	0.000
248	B	246	GLY	0	-0.004	-0.009	56.882	0.001	0.001	0.000	0.000	0.000	0.000
249	B	247	GLY	0	0.006	-0.009	55.748	0.000	0.000	0.000	0.000	0.000	0.000
250	B	248	LEU	0	-0.012	-0.012	51.715	0.000	0.000	0.000	0.000	0.000	0.000
251	B	249	HIS	0	-0.002	-0.009	50.133	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	250	LEU	0	0.016	0.011	48.650	0.002	0.002	0.000	0.000	0.000	0.000
253	B	251	LEU	0	-0.009	-0.002	42.902	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	252	ILE	0	0.020	0.013	47.126	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	253	GLY	0	0.047	0.030	49.371	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	254	LEU	0	-0.019	-0.004	47.806	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	255	ALA	0	0.046	0.009	47.585	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	256	LYS	1	0.867	0.942	49.386	-0.011	-0.011	0.000	0.000	0.000	0.000
259	B	257	ARG	1	0.830	0.902	52.889	-0.010	-0.010	0.000	0.000	0.000	0.000
260	B	258	PHE	0	0.011	-0.004	47.051	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	259	LYS	1	0.859	0.940	51.105	-0.010	-0.010	0.000	0.000	0.000	0.000
262	B	260	GLU	-1	-0.918	-0.943	52.628	0.007	0.007	0.000	0.000	0.000	0.000
263	B	261	SER	0	0.011	-0.012	54.645	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	262	PRO	0	-0.029	0.001	49.882	0.001	0.001	0.000	0.000	0.000	0.000
265	B	263	PHE	0	-0.054	-0.029	48.281	0.000	0.000	0.000	0.000	0.000	0.000
266	B	264	GLU	-1	-0.912	-0.942	47.369	0.004	0.004	0.000	0.000	0.000	0.000
267	B	265	LEU	0	-0.055	-0.035	44.277	0.002	0.002	0.000	0.000	0.000	0.000
268	B	266	GLU	-1	-0.887	-0.943	43.250	0.013	0.013	0.000	0.000	0.000	0.000
269	B	267	ASP	-1	-0.840	-0.924	38.667	0.031	0.031	0.000	0.000	0.000	0.000
270	B	268	PHE	0	0.016	0.006	39.681	0.001	0.001	0.000	0.000	0.000	0.000
271	B	269	ILE	0	-0.054	-0.020	37.205	0.002	0.002	0.000	0.000	0.000	0.000
272	B	270	PRO	0	0.029	0.023	34.676	0.003	0.003	0.000	0.000	0.000	0.000
273	B	271	MET	0	-0.008	-0.012	33.089	0.003	0.003	0.000	0.000	0.000	0.000
274	B	272	ASP	-1	-0.804	-0.925	32.432	0.053	0.053	0.000	0.000	0.000	0.000
275	B	273	SER	0	-0.045	-0.035	34.309	0.004	0.004	0.000	0.000	0.000	0.000
276	B	274	THR	0	0.001	-0.010	37.250	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	275	VAL	0	-0.021	-0.014	39.786	-0.003	-0.003	0.000	0.000	0.000	0.000
278	B	276	LYS	1	0.779	0.894	37.218	-0.033	-0.033	0.000	0.000	0.000	0.000
279	B	277	ASN	0	0.024	0.005	42.117	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	278	TYR	0	0.001	0.002	40.355	0.001	0.001	0.000	0.000	0.000	0.000
281	B	279	PHE	0	0.088	0.041	45.487	0.000	0.000	0.000	0.000	0.000	0.000
282	B	280	ILE	0	-0.025	-0.003	47.826	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	281	THR	0	-0.004	-0.007	49.953	0.000	0.000	0.000	0.000	0.000	0.000
284	B	282	ASP	-1	-0.744	-0.852	52.178	0.007	0.007	0.000	0.000	0.000	0.000
285	B	283	ALA	0	0.018	0.006	53.444	0.000	0.000	0.000	0.000	0.000	0.000
286	B	284	GLN	0	-0.083	-0.019	55.401	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	285	THR	0	-0.041	-0.063	58.511	0.000	0.000	0.000	0.000	0.000	0.000
288	B	286	GLY	0	-0.008	0.002	57.857	0.000	0.000	0.000	0.000	0.000	0.000
289	B	287	SER	0	-0.069	-0.031	57.927	0.001	0.001	0.000	0.000	0.000	0.000
290	B	288	SER	0	0.000	-0.012	53.832	0.000	0.000	0.000	0.000	0.000	0.000
291	B	289	LYS	1	0.835	0.931	52.225	-0.019	-0.019	0.000	0.000	0.000	0.000
292	B	290	CYS	0	-0.040	-0.011	50.604	0.000	0.000	0.000	0.000	0.000	0.000
293	B	291	VAL	0	0.019	0.006	47.271	0.001	0.001	0.000	0.000	0.000	0.000
294	B	292	CYS	0	-0.037	0.001	48.542	0.000	0.000	0.000	0.000	0.000	0.000
295	B	293	SER	0	0.030	0.022	46.588	0.000	0.000	0.000	0.000	0.000	0.000
296	B	294	VAL	0	-0.021	-0.010	45.188	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	295	ILE	0	0.011	0.012	43.646	0.002	0.002	0.000	0.000	0.000	0.000
298	B	296	ASP	-1	-0.760	-0.890	42.289	0.026	0.026	0.000	0.000	0.000	0.000
299	B	297	LEU	0	0.016	0.007	43.372	0.002	0.002	0.000	0.000	0.000	0.000
300	B	298	LEU	0	-0.017	-0.001	45.836	-0.002	-0.002	0.000	0.000	0.000	0.000
301	B	299	LEU	0	-0.015	-0.008	47.307	0.000	0.000	0.000	0.000	0.000	0.000
302	B	300	ASP	-1	-0.774	-0.880	50.795	0.023	0.023	0.000	0.000	0.000	0.000
303	B	301	ASP	-1	-0.847	-0.923	46.552	0.034	0.034	0.000	0.000	0.000	0.000
304	B	302	PHE	0	-0.024	-0.014	50.183	0.000	0.000	0.000	0.000	0.000	0.000
305	B	303	VAL	0	0.000	-0.006	51.584	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	304	GLU	-1	-0.883	-0.916	52.005	0.031	0.031	0.000	0.000	0.000	0.000
307	B	305	ILE	0	-0.004	0.017	48.954	0.000	0.000	0.000	0.000	0.000	0.000
308	B	306	ILE	0	-0.034	-0.016	53.628	0.000	0.000	0.000	0.000	0.000	0.000
309	B	307	LYS	1	0.879	0.934	56.536	-0.021	-0.021	0.000	0.000	0.000	0.000
310	B	308	SER	0	-0.096	-0.039	55.334	0.000	0.000	0.000	0.000	0.000	0.000
311	B	309	GLN	0	-0.032	-0.018	54.959	0.001	0.001	0.000	0.000	0.000	0.000
312	B	310	ASP	-1	-0.829	-0.910	58.996	0.022	0.022	0.000	0.000	0.000	0.000
313	B	311	LEU	0	0.002	-0.035	62.200	0.000	0.000	0.000	0.000	0.000	0.000
314	B	312	SER	0	-0.024	-0.022	64.343	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	313	VAL	0	-0.070	-0.018	61.334	0.000	0.000	0.000	0.000	0.000	0.000
316	B	314	VAL	0	0.032	0.024	64.801	0.000	0.000	0.000	0.000	0.000	0.000
317	B	315	SER	0	0.000	-0.015	60.727	0.000	0.000	0.000	0.000	0.000	0.000
318	B	316	LYS	1	0.832	0.928	57.790	-0.025	-0.025	0.000	0.000	0.000	0.000
319	B	317	VAL	0	-0.007	-0.011	52.262	0.000	0.000	0.000	0.000	0.000	0.000
320	B	318	VAL	0	-0.010	-0.008	52.635	0.001	0.001	0.000	0.000	0.000	0.000
321	B	319	LYS	1	0.865	0.941	48.758	-0.041	-0.041	0.000	0.000	0.000	0.000
322	B	320	VAL	0	0.032	0.018	47.556	0.000	0.000	0.000	0.000	0.000	0.000
323	B	321	THR	0	0.004	-0.004	43.008	0.001	0.001	0.000	0.000	0.000	0.000
324	B	322	ILE	0	-0.008	-0.013	42.076	-0.002	-0.002	0.000	0.000	0.000	0.000
325	B	323	ASP	-1	-0.784	-0.856	37.711	0.053	0.053	0.000	0.000	0.000	0.000
326	B	324	TYR	0	-0.032	-0.036	35.828	0.006	0.006	0.000	0.000	0.000	0.000
327	B	325	THR	0	0.018	0.010	38.963	0.003	0.003	0.000	0.000	0.000	0.000
328	B	326	GLU	-1	-0.845	-0.899	40.844	0.044	0.044	0.000	0.000	0.000	0.000
329	B	327	ILE	0	-0.018	-0.012	42.090	0.000	0.000	0.000	0.000	0.000	0.000
330	B	328	SER	0	-0.018	-0.005	45.856	-0.001	-0.001	0.000	0.000	0.000	0.000
331	B	329	PHE	0	0.046	0.020	47.914	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	330	MET	0	-0.056	-0.005	51.766	0.000	0.000	0.000	0.000	0.000	0.000
333	B	331	LEU	0	-0.009	0.000	54.965	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	332	TRP	0	0.006	0.003	57.905	0.000	0.000	0.000	0.000	0.000	0.000
335	B	333	CYS	0	-0.026	0.007	61.363	0.000	0.000	0.000	0.000	0.000	0.000
336	B	334	LYS	1	0.859	0.915	64.170	-0.015	-0.015	0.000	0.000	0.000	0.000
337	B	335	ASP	-1	-0.846	-0.922	67.701	0.015	0.015	0.000	0.000	0.000	0.000
338	B	336	GLY	0	0.019	0.014	68.092	0.000	0.000	0.000	0.000	0.000	0.000
339	B	337	HIS	1	0.892	0.958	65.844	-0.016	-0.016	0.000	0.000	0.000	0.000
340	B	338	VAL	0	0.026	0.014	59.548	0.000	0.000	0.000	0.000	0.000	0.000
341	B	339	GLU	-1	-0.983	-0.977	62.229	0.016	0.016	0.000	0.000	0.000	0.000
342	B	340	THR	0	-0.021	-0.034	57.720	0.000	0.000	0.000	0.000	0.000	0.000
343	B	341	PHE	0	0.058	0.002	52.832	0.000	0.000	0.000	0.000	0.000	0.000
344	B	342	TYR	0	0.009	0.028	52.282	0.000	0.000	0.000	0.000	0.000	0.000
345	B	343	PRO	0	0.013	0.011	47.640	0.001	0.001	0.000	0.000	0.000	0.000
346	B	344	LYS	1	0.835	0.905	48.580	-0.037	-0.037	0.000	0.000	0.000	0.000
347	B	345	LEU	-1	-0.874	-0.933	46.122	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-1:ALA )