FMO DATABASE

FMODB ID: R5Q98

Calculation Name: 7E5X-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7E5X

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease 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	319
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4325339.912561
FMO2-HF: Nuclear repulsion	4202285.580696
FMO2-HF: Total energy	-123054.331864
FMO2-MP2: Total energy	-123400.691045

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:SER)

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

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.
-6.382	-1.51	0.541	-2.598	-2.816	-0.007

Interaction energy analysis for fragmet #1(B:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	PHE	0	-0.011	-0.013	3.821	-2.969	-0.643	-0.013	-1.243	-1.071	0.006
4	B	4	ARG	1	0.931	0.958	6.679	1.096	1.096	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.812	0.889	9.811	0.275	0.275	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.027	-0.005	10.120	-0.083	-0.083	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.017	0.010	13.027	0.074	0.074	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.027	-0.020	15.444	-0.098	-0.098	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.020	0.001	15.982	0.027	0.027	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.003	-0.032	18.437	0.020	0.020	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.039	0.033	21.801	0.032	0.032	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.817	0.884	23.335	0.344	0.344	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.026	0.018	24.832	0.024	0.024	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.851	-0.913	23.608	-0.310	-0.310	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.051	-0.018	27.793	0.018	0.018	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.037	-0.006	29.857	0.016	0.016	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.047	-0.008	29.977	0.009	0.009	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.007	0.000	32.844	0.004	0.004	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.020	0.007	36.588	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.030	-0.017	39.034	0.004	0.004	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.037	0.012	41.859	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.084	-0.041	44.979	0.003	0.003	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.028	0.020	47.973	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.004	-0.013	48.980	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.047	-0.002	43.874	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.009	-0.005	41.384	0.000	0.000	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.055	-0.016	38.385	0.000	0.000	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.031	-0.031	34.380	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.003	-0.006	36.449	0.005	0.005	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.019	-0.003	30.876	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.019	-0.010	34.554	0.007	0.007	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.004	0.004	31.537	-0.011	-0.011	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.758	-0.864	35.566	-0.135	-0.135	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.836	-0.894	38.064	-0.108	-0.108	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.041	-0.022	39.644	0.008	0.008	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.011	0.002	38.462	-0.009	-0.009	0.000	0.000	0.000	0.000
37	B	37	TYR	0	0.009	0.009	36.500	0.010	0.010	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.029	0.005	37.433	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.032	0.017	37.376	0.004	0.004	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.828	0.895	39.952	0.082	0.082	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.011	-0.007	39.107	0.003	0.003	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.005	0.006	42.619	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.056	-0.037	44.301	0.003	0.003	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.049	-0.004	46.676	0.004	0.004	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.049	0.021	47.365	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.001	-0.018	47.135	0.000	0.000	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.947	-0.964	48.512	-0.052	-0.052	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.967	-0.971	51.330	-0.056	-0.056	0.000	0.000	0.000	0.000
49	B	49	MET	0	0.047	0.010	44.008	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.028	0.007	47.938	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	ASN	0	0.005	-0.019	49.739	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.044	0.048	48.698	0.002	0.002	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.017	0.010	50.928	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.057	-0.018	45.511	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.855	-0.901	50.483	-0.061	-0.061	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.867	-0.920	52.803	-0.052	-0.052	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.014	-0.003	51.121	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.025	-0.017	48.562	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.030	-0.008	52.114	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.830	0.908	55.538	0.051	0.051	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.871	0.963	51.335	0.067	0.067	0.000	0.000	0.000	0.000
62	B	62	SER	0	-0.013	-0.028	54.302	0.000	0.000	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.041	0.019	50.929	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.059	0.020	50.492	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.031	-0.002	51.956	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.020	0.008	46.447	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.001	0.015	45.510	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.047	0.016	41.033	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.008	0.004	41.305	0.003	0.003	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.060	0.033	37.635	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.016	0.010	37.597	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.027	-0.027	38.063	0.001	0.001	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.002	0.016	40.410	0.007	0.007	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.020	-0.018	42.331	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.025	0.015	40.096	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.873	0.928	44.606	0.083	0.083	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.028	0.015	45.738	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.045	-0.033	47.987	0.005	0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.002	-0.009	49.145	0.003	0.003	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.846	0.938	47.466	0.069	0.069	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.009	0.006	46.608	0.003	0.003	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.008	0.011	45.445	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.006	0.023	40.686	0.002	0.002	0.000	0.000	0.000	0.000
84	B	84	ASN	0	0.000	0.007	41.232	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.034	-0.029	40.451	0.004	0.004	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.021	-0.002	37.626	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.058	-0.027	40.933	0.006	0.006	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.923	0.951	40.981	0.095	0.095	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.011	-0.019	42.539	0.007	0.007	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.867	0.922	43.104	0.095	0.095	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.027	0.010	41.897	0.004	0.004	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.879	-0.928	45.168	-0.092	-0.092	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.032	-0.014	41.356	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.013	-0.004	39.467	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.008	-0.018	33.241	0.002	0.002	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.005	0.003	35.926	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.873	0.936	30.898	0.184	0.184	0.000	0.000	0.000	0.000
98	B	98	THR	0	-0.012	-0.016	30.906	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.030	-0.001	27.622	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.877	0.907	27.967	0.225	0.225	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.079	-0.044	28.064	-0.020	-0.020	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.966	0.982	26.428	0.226	0.226	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.004	0.003	30.194	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.006	-0.003	27.203	0.005	0.005	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.805	0.873	30.582	0.114	0.114	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.023	-0.008	25.521	0.001	0.001	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.009	-0.010	27.186	0.007	0.007	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.012	-0.008	26.816	-0.014	-0.014	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.028	0.021	24.032	0.006	0.006	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.001	0.008	22.077	-0.024	-0.024	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.043	-0.044	17.927	0.023	0.023	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.027	0.000	20.900	0.003	0.003	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.022	0.006	19.097	-0.028	-0.028	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.006	0.010	21.357	0.026	0.026	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.006	-0.002	23.675	-0.025	-0.025	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.027	0.027	25.805	0.023	0.023	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.051	-0.005	28.121	-0.015	-0.015	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.055	0.024	30.321	0.013	0.013	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.043	-0.021	34.290	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.028	0.019	35.005	0.003	0.003	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.032	-0.012	31.819	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.022	-0.035	27.310	0.002	0.002	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.083	-0.037	28.057	0.004	0.004	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.029	0.004	24.049	-0.009	-0.009	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.010	-0.003	19.372	0.014	0.014	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.005	0.010	19.459	-0.020	-0.020	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.043	0.028	16.243	0.012	0.012	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.015	-0.003	18.942	0.031	0.031	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.062	0.029	20.980	-0.022	-0.022	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.042	0.002	22.660	0.020	0.020	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.808	0.869	22.881	0.144	0.144	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.060	0.023	26.675	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.076	-0.008	29.679	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.013	-0.015	31.107	0.003	0.003	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.036	-0.025	30.847	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.007	0.009	26.525	-0.009	-0.009	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.884	0.921	25.442	0.120	0.120	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.024	0.008	25.283	-0.018	-0.018	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.047	-0.022	26.257	0.017	0.017	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.016	-0.022	27.971	-0.017	-0.017	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.083	0.055	31.247	0.010	0.010	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.052	0.010	34.318	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.051	0.027	36.905	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	144	SER	0	-0.001	0.008	32.276	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	145	CYS	0	-0.033	-0.006	33.459	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.039	0.005	35.041	0.001	0.001	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.012	-0.004	29.567	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.018	-0.008	28.155	0.009	0.009	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.006	-0.017	25.724	-0.017	-0.017	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.034	-0.030	21.488	0.020	0.020	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.018	-0.003	20.413	-0.055	-0.055	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.041	-0.017	19.693	0.029	0.029	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.872	-0.939	19.824	-0.347	-0.347	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.014	-0.001	20.513	0.029	0.029	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.810	-0.876	21.334	-0.268	-0.268	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.056	-0.040	24.034	0.025	0.025	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.009	-0.003	24.351	-0.018	-0.018	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.039	-0.023	25.080	0.032	0.032	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.044	0.008	26.078	-0.016	-0.016	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.019	0.011	26.232	0.006	0.006	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.022	0.011	28.188	0.013	0.013	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.037	0.042	30.026	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.019	0.013	31.386	0.006	0.006	0.000	0.000	0.000	0.000
164	B	164	HIS	1	0.789	0.888	33.146	0.123	0.123	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.010	0.003	35.830	0.006	0.006	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.818	-0.895	34.747	-0.111	-0.111	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.029	-0.015	35.673	0.007	0.007	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.026	-0.006	37.227	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.048	-0.020	33.623	0.001	0.001	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.054	0.043	33.772	0.001	0.001	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.063	-0.023	30.470	-0.009	-0.009	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.029	-0.007	30.085	0.004	0.004	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.049	0.020	32.075	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.046	0.001	33.568	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.062	-0.021	34.279	0.005	0.005	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.697	-0.835	32.552	-0.136	-0.136	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.021	-0.021	31.407	0.007	0.007	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.889	-0.906	34.880	-0.108	-0.108	0.000	0.000	0.000	0.000
179	B	179	GLY	0	-0.008	-0.002	37.300	0.008	0.008	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.021	-0.014	37.661	0.012	0.012	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.044	0.001	36.426	-0.009	-0.009	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.053	-0.010	30.453	0.003	0.003	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.052	0.017	34.523	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.078	-0.033	36.436	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.005	-0.004	34.898	0.004	0.004	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.003	0.000	40.183	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.730	-0.837	41.531	-0.086	-0.086	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.916	0.942	42.973	0.063	0.063	0.000	0.000	0.000	0.000
189	B	189	GLN	0	-0.002	0.015	44.220	-0.004	-0.004	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.032	-0.023	45.298	0.004	0.004	0.000	0.000	0.000	0.000
191	B	191	ALA	0	0.005	-0.002	44.847	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.034	0.027	40.924	0.001	0.001	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.008	-0.024	39.215	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.030	0.027	34.316	0.001	0.001	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.002	0.012	36.461	0.002	0.002	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.003	-0.014	33.041	0.005	0.005	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.832	-0.923	29.103	-0.097	-0.097	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.046	-0.012	29.079	0.006	0.006	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.009	-0.001	22.787	-0.013	-0.013	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.019	-0.009	22.257	0.011	0.011	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.017	-0.024	21.764	-0.013	-0.013	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.016	0.010	20.520	0.004	0.004	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.028	-0.031	18.161	-0.009	-0.009	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.004	0.007	16.927	-0.020	-0.020	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.054	-0.022	16.657	0.012	0.012	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.041	0.015	14.811	0.021	0.021	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.034	0.018	12.034	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.008	-0.001	11.692	0.012	0.012	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.005	-0.006	11.944	0.074	0.074	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.024	0.008	8.547	0.042	0.042	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.005	-0.010	7.413	0.007	0.007	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.021	-0.004	7.673	0.249	0.249	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.035	-0.012	5.613	0.259	0.259	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.035	-0.033	2.894	-3.277	-0.893	0.554	-1.288	-1.650	-0.013
215	B	215	GLY	0	0.006	0.018	4.018	1.037	1.199	0.000	-0.067	-0.095	0.000
216	B	216	ASP	-1	-0.799	-0.891	6.687	0.631	0.631	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.883	0.918	8.986	-0.813	-0.813	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.077	-0.050	12.450	-0.059	-0.059	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.001	-0.003	11.936	-0.037	-0.037	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.027	0.006	14.044	-0.028	-0.028	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.006	0.006	17.779	-0.007	-0.007	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.957	0.995	18.176	-0.260	-0.260	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.042	-0.021	21.910	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	224	THR	0	-0.016	-0.014	24.232	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.029	-0.014	26.861	0.004	0.004	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.005	-0.017	28.661	-0.006	-0.006	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.096	0.031	27.360	0.002	0.002	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.040	-0.019	30.214	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.793	-0.888	30.891	0.030	0.030	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.067	0.026	23.858	0.002	0.002	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.032	0.013	29.243	-0.005	-0.005	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.023	0.000	31.184	-0.003	-0.003	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.012	-0.009	28.758	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.018	0.001	27.699	0.001	0.001	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.027	0.013	28.942	-0.005	-0.005	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.868	0.949	32.112	-0.031	-0.031	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.040	-0.038	27.699	0.003	0.003	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.016	-0.005	28.488	-0.004	-0.004	0.000	0.000	0.000	0.000
239	B	239	TYR	0	-0.022	-0.023	22.181	-0.010	-0.010	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.841	-0.898	26.921	-0.075	-0.075	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.014	0.001	27.996	0.006	0.006	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.018	0.004	23.782	-0.009	-0.009	0.000	0.000	0.000	0.000
243	B	243	THR	0	-0.035	-0.014	27.259	0.007	0.007	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.020	-0.035	27.294	0.004	0.004	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.809	-0.894	27.245	-0.109	-0.109	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.030	0.001	23.840	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.037	-0.018	22.820	-0.009	-0.009	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.831	-0.907	22.991	-0.058	-0.058	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.055	-0.028	20.319	-0.009	-0.009	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.039	-0.019	17.857	-0.026	-0.026	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.019	0.019	18.793	0.012	0.012	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.034	-0.037	17.532	0.013	0.013	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.040	0.025	12.245	0.003	0.003	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.060	0.008	14.875	0.038	0.038	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.006	0.012	17.204	0.034	0.034	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.021	-0.006	11.271	0.006	0.006	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.060	-0.058	11.894	0.063	0.063	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.020	0.023	13.783	0.061	0.061	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.051	-0.030	14.065	0.030	0.030	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.006	0.002	17.839	-0.033	-0.033	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.052	0.017	19.746	0.005	0.005	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.030	-0.035	21.628	0.000	0.000	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.838	-0.910	19.199	0.162	0.162	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.076	0.038	15.420	0.008	0.008	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.013	0.002	19.744	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.005	0.015	23.124	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.028	0.003	19.209	0.013	0.013	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.010	0.000	18.703	0.005	0.005	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.901	0.969	21.855	-0.068	-0.068	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.867	-0.954	23.839	0.085	0.085	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.008	-0.016	18.093	0.005	0.005	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.048	-0.027	22.680	-0.004	-0.004	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.059	-0.003	25.279	-0.015	-0.015	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.064	-0.044	23.662	0.014	0.014	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.023	0.019	24.594	0.006	0.006	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.042	-0.010	19.009	-0.003	-0.003	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.018	0.008	20.558	0.015	0.015	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.022	0.016	21.172	0.012	0.012	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.806	0.904	11.742	-0.619	-0.619	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.011	-0.015	13.959	0.002	0.002	0.000	0.000	0.000	0.000
281	B	281	ILE	0	0.006	0.004	11.685	0.103	0.103	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.001	0.014	6.605	-0.085	-0.085	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.032	-0.010	9.457	-0.124	-0.124	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.015	-0.011	11.888	-0.059	-0.059	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.023	0.003	14.777	0.046	0.046	0.000	0.000	0.000	0.000
286	B	286	LEU	0	0.004	0.010	17.691	0.004	0.004	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.008	-0.006	17.335	-0.010	-0.010	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.783	-0.877	15.683	-0.279	-0.279	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.743	-0.841	17.158	-0.152	-0.152	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.848	-0.915	17.807	-0.255	-0.255	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.058	-0.035	11.746	-0.074	-0.074	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.047	0.019	15.652	0.046	0.046	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.056	0.001	15.064	-0.059	-0.059	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.032	0.017	14.475	-0.049	-0.049	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.747	-0.828	13.470	-0.567	-0.567	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.005	0.002	9.547	-0.172	-0.172	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.028	0.021	9.557	-0.171	-0.171	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.846	0.947	10.795	0.603	0.603	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.008	-0.018	6.813	-0.331	-0.331	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.061	-0.038	5.688	-0.631	-0.631	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.074	-0.044	6.727	0.182	0.182	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.017	0.029	8.600	0.047	0.047	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.019	-0.005	9.124	0.155	0.155	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.039	-0.037	12.859	-0.085	-0.085	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.031	-0.021	14.841	0.044	0.044	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.762	-0.853	18.224	-0.381	-0.381	0.000	0.000	0.000	0.000
307	B	401	HOH	0	-0.050	-0.052	51.239	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	402	HOH	0	-0.014	-0.034	40.246	0.001	0.001	0.000	0.000	0.000	0.000
309	B	403	HOH	0	0.036	0.020	13.019	-0.060	-0.060	0.000	0.000	0.000	0.000
310	B	404	HOH	0	-0.051	-0.039	29.354	0.001	0.001	0.000	0.000	0.000	0.000
311	B	405	HOH	0	-0.028	-0.027	35.163	-0.003	-0.003	0.000	0.000	0.000	0.000
312	B	406	HOH	0	-0.046	-0.033	34.607	0.000	0.000	0.000	0.000	0.000	0.000
313	B	407	HOH	0	0.024	0.018	33.243	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	409	HOH	0	-0.039	-0.031	29.415	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	410	HOH	0	-0.015	-0.007	9.126	-0.010	-0.010	0.000	0.000	0.000	0.000
316	B	411	HOH	0	0.013	0.008	48.741	-0.001	-0.001	0.000	0.000	0.000	0.000
317	B	412	HOH	0	-0.057	-0.033	10.077	0.020	0.020	0.000	0.000	0.000	0.000
318	B	413	HOH	0	-0.002	0.000	26.991	0.004	0.004	0.000	0.000	0.000	0.000
319	B	415	HOH	0	0.000	0.000	43.055	-0.001	-0.001	0.000	0.000	0.000	0.000

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