FMO DATABASE

FMODB ID: 3NYKL

Calculation Name: 7MHL-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7MHL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-04

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	374
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4615563.681038
FMO2-HF: Nuclear repulsion	4488328.475157
FMO2-HF: Total energy	-127235.205881
FMO2-MP2: Total energy	-127592.607888

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A: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.
-8.119	-0.775	1.235	-3.935	-4.64	-8.673617379884E-19

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	-0.035	-0.012	2.878	-5.949	-1.346	0.228	-2.386	-2.445	0.011
4	A	4	ARG	1	0.979	0.982	4.798	-1.131	-1.061	0.000	-0.032	-0.038	0.000
5	A	5	LYS	1	0.847	0.928	7.932	-0.125	-0.125	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.054	-0.014	8.578	-0.184	-0.184	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.033	0.023	11.282	0.066	0.066	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.005	-0.011	13.475	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.003	-0.012	14.099	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	-0.018	16.825	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.027	20.325	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.850	0.901	21.221	0.151	0.151	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.023	23.002	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.849	-0.910	22.332	-0.161	-0.161	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.066	-0.023	26.333	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.043	-0.018	28.271	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.019	28.278	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	0.000	31.151	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.012	-0.009	34.719	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.010	37.113	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.008	-0.005	39.765	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.054	-0.025	42.805	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.022	0.023	45.721	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.038	-0.024	46.736	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.014	-0.001	41.692	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.001	0.008	38.579	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.036	-0.007	36.176	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.041	-0.029	32.428	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.012	0.001	34.416	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.006	0.004	28.925	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.019	32.740	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.006	0.004	29.707	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.872	33.826	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.859	-0.921	36.492	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	-0.005	37.848	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.005	36.426	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.027	-0.024	34.386	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.008	-0.002	35.318	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.021	35.168	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.859	0.899	37.787	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.035	-0.033	37.128	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.018	0.011	40.474	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.076	-0.046	42.110	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.067	-0.016	44.325	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.021	-0.010	45.349	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.004	-0.022	44.595	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.923	-0.967	45.622	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.890	-0.913	47.818	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.012	0.003	41.209	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.039	0.039	45.278	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.058	-0.055	47.339	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.048	45.766	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.028	-0.027	48.642	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.037	-0.031	43.145	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.934	-0.967	48.251	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.876	-0.923	50.598	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.054	-0.042	48.505	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.016	-0.017	46.993	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.002	0.010	50.143	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.879	0.942	53.201	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.868	0.963	48.472	0.017	0.017	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.008	-0.001	51.651	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.039	0.007	48.754	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.026	0.033	48.379	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.028	-0.018	49.597	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.029	0.023	44.068	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.015	-0.004	44.686	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.014	39.137	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.031	0.010	39.696	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.060	0.025	36.225	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.032	0.011	36.254	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.085	-0.059	36.908	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.025	0.029	39.761	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.023	-0.014	40.659	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.007	0.003	38.373	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.908	0.968	43.010	0.036	0.036	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.013	43.858	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.054	-0.039	46.197	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.000	0.009	46.900	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.019	0.003	45.270	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.004	0.009	44.602	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.003	0.020	43.449	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.014	0.023	41.844	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.028	-0.001	39.048	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.037	-0.022	38.297	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.005	0.013	35.609	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.020	39.006	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.903	0.954	38.462	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.006	40.490	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.883	0.949	41.253	0.028	0.028	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.006	-0.005	40.216	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.878	-0.942	43.441	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.024	40.133	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	-0.005	38.180	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.010	-0.009	32.106	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	0.000	34.721	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.894	0.944	29.570	0.092	0.092	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.014	29.584	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.048	-0.007	25.982	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.892	0.909	26.332	0.085	0.085	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.042	-0.053	26.525	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.919	0.945	24.647	0.024	0.024	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.012	28.020	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.007	-0.003	25.804	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.822	0.892	28.484	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.034	0.005	23.649	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.045	0.012	23.924	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.002	-0.008	24.932	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.018	0.004	22.239	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.008	0.001	20.312	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.019	-0.032	15.922	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	-0.001	18.825	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.032	0.021	16.843	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.013	19.068	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.014	0.005	21.474	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.032	0.034	23.535	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.019	-0.004	25.891	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.059	0.032	28.615	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.015	0.002	32.408	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.031	0.019	33.299	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.105	-0.045	31.051	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.034	-0.012	25.457	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.056	-0.007	26.361	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.034	0.001	22.224	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.035	-0.017	17.401	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.025	-0.008	17.296	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.030	0.024	14.475	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.061	-0.010	17.098	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.045	0.024	19.258	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.002	0.042	21.072	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.709	0.807	21.482	-0.104	-0.104	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.003	25.048	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.120	-0.037	28.104	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.006	-0.018	29.389	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.004	0.003	29.324	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.001	24.680	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.895	0.933	23.124	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.012	0.008	23.407	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.020	-0.020	24.244	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.029	-0.018	26.062	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.053	0.043	29.239	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.055	0.025	32.251	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.039	0.012	35.117	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.029	-0.023	29.994	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.020	0.009	31.264	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.051	0.014	32.849	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.052	-0.027	27.432	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.006	-0.016	26.017	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.012	-0.019	23.487	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.034	19.492	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.035	0.009	18.146	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.019	17.808	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.812	-0.894	17.455	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.025	-0.019	11.690	0.028	0.028	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.791	-0.880	18.212	-0.085	-0.085	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.047	0.026	21.848	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.001	22.229	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.006	0.019	22.989	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.067	0.022	23.907	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.003	0.020	23.125	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.015	0.031	25.990	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.017	0.029	27.842	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.031	0.022	29.235	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.030	-0.007	31.028	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.014	0.014	33.731	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.856	-0.907	32.162	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.021	-0.005	33.867	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.023	-0.012	35.587	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.052	-0.032	33.318	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.026	31.733	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	0.001	28.639	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.038	-0.039	28.379	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.037	0.008	30.275	0.007	0.007	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	0.000	31.436	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.041	-0.009	32.252	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.692	-0.809	30.521	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.009	-0.019	29.262	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.884	-0.911	32.777	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.008	0.012	35.037	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.025	35.762	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.038	0.003	34.416	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.048	-0.004	28.421	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.042	0.013	32.667	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.027	0.000	34.541	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.013	0.008	33.122	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.002	-0.001	37.808	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.699	-0.805	39.278	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.954	0.981	40.664	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.014	0.015	40.532	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.012	-0.020	42.412	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.012	-0.009	42.105	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.011	0.013	39.216	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.005	0.002	38.835	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.051	0.033	33.361	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.008	-0.006	34.763	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.046	0.010	31.273	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.786	-0.833	26.986	0.078	0.078	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.005	-0.011	27.207	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.021	0.004	22.012	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.011	-0.001	20.806	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.026	-0.020	20.473	0.031	0.031	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.008	18.729	0.027	0.027	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.031	0.018	16.595	0.034	0.034	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.010	0.018	15.523	0.068	0.068	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.003	-0.003	15.747	0.056	0.056	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.023	13.157	0.053	0.053	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.020	-0.017	11.234	0.127	0.127	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	-0.001	11.271	0.140	0.140	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.001	-0.028	11.327	0.045	0.045	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.022	0.000	7.393	0.098	0.098	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.023	0.006	6.985	0.541	0.541	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.012	0.013	8.150	0.065	0.065	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.090	-0.015	4.789	-0.097	-0.044	-0.001	-0.004	-0.047	0.000
214	A	214	ASN	0	-0.037	-0.048	2.628	-0.949	0.547	0.988	-1.145	-1.339	-0.010
215	A	215	GLY	0	-0.029	0.005	5.257	-0.192	-0.210	-0.001	0.000	0.020	0.000
216	A	216	ASP	-1	-0.843	-0.915	8.632	0.316	0.316	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.925	0.933	10.595	-0.510	-0.510	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.061	-0.045	13.362	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.007	0.005	12.767	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.017	14.500	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.015	-0.006	18.273	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.939	0.970	21.966	-0.166	-0.166	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.065	-0.007	24.746	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	0.003	24.684	0.012	0.012	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.039	-0.050	25.688	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.015	0.000	28.186	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.083	0.041	26.140	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.009	-0.009	29.192	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.855	-0.890	30.854	0.119	0.119	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.048	0.022	24.053	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.019	-0.007	28.434	0.008	0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.019	0.005	30.201	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.008	28.122	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.000	-0.005	27.406	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.002	-0.006	28.662	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.897	0.967	31.879	-0.103	-0.103	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.022	0.003	27.786	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.038	0.003	28.421	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.019	0.015	21.353	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.858	-0.920	24.327	0.120	0.120	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.057	-0.003	26.636	0.012	0.012	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.015	0.001	22.304	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	0.000	26.055	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.025	25.729	0.010	0.010	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.826	-0.891	25.503	0.096	0.096	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.011	0.016	22.237	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.028	-0.016	21.064	0.021	0.021	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.826	-0.911	21.131	0.134	0.134	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.042	-0.011	18.608	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.020	16.019	0.021	0.021	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.018	0.016	16.820	0.027	0.027	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.002	-0.012	14.546	0.011	0.011	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.031	0.023	10.430	0.014	0.014	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.016	13.376	0.025	0.025	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.015	-0.017	16.293	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.029	-0.018	10.770	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.051	-0.039	10.770	0.041	0.041	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.011	0.008	13.276	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.005	0.012	14.692	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.048	0.052	17.766	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.068	0.027	18.917	0.010	0.010	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.007	20.488	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.771	-0.875	20.955	0.201	0.201	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.035	0.025	14.500	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.057	-0.034	19.507	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.014	22.339	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.017	-0.014	19.136	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.011	0.000	19.922	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.860	0.921	21.381	-0.146	-0.146	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.802	-0.867	23.690	0.141	0.141	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.014	0.001	18.104	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.047	-0.003	22.726	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.092	-0.059	25.333	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.026	0.003	25.612	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.001	0.024	24.473	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.019	0.018	17.384	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.064	-0.026	21.634	0.008	0.008	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.034	0.017	22.551	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.857	0.936	16.092	-0.213	-0.213	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.020	-0.017	15.162	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.001	0.013	11.999	0.018	0.018	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.018	0.021	6.795	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.016	0.005	10.141	-0.060	-0.060	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.006	12.663	-0.086	-0.086	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.005	-0.015	15.502	0.024	0.024	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.032	-0.009	18.106	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.004	-0.019	17.522	0.046	0.046	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.794	-0.876	13.679	0.212	0.212	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.723	-0.810	16.276	0.210	0.210	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.725	-0.820	16.633	0.080	0.080	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.020	-0.001	10.082	0.020	0.020	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.000	-0.009	14.043	0.009	0.009	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.035	-0.009	13.350	0.069	0.069	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.003	0.012	12.756	0.027	0.027	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.731	-0.796	11.600	0.180	0.180	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.013	-0.011	8.193	0.107	0.107	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.010	0.006	7.694	0.121	0.121	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.838	0.904	8.607	-0.062	-0.062	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.007	-0.011	4.506	0.124	0.145	-0.001	-0.004	-0.015	0.000
300	A	300	CYS	0	-0.082	-0.001	3.556	0.357	0.718	0.015	-0.089	-0.288	0.000
301	A	301	SER	0	0.070	-0.005	4.642	-0.555	-0.555	-0.001	-0.003	0.005	0.000
302	A	302	GLY	0	-0.019	-0.005	3.718	-0.058	0.113	0.002	-0.049	-0.124	0.000
303	A	303	VAL	0	-0.070	-0.041	3.707	-1.377	-0.790	0.006	-0.223	-0.369	-0.001
304	A	304	THR	0	-0.024	0.009	5.683	0.279	0.279	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.018	-0.014	7.201	-0.138	-0.138	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-1.004	-0.987	9.954	-0.147	-0.147	0.000	0.000	0.000	0.000
307	A	504	HOH	0	-0.007	-0.023	19.861	0.014	0.014	0.000	0.000	0.000	0.000
308	A	507	HOH	0	-0.040	-0.045	15.161	-0.020	-0.020	0.000	0.000	0.000	0.000
309	A	510	HOH	0	-0.061	-0.040	34.076	0.001	0.001	0.000	0.000	0.000	0.000
310	A	516	HOH	0	0.015	0.015	38.907	0.000	0.000	0.000	0.000	0.000	0.000
311	A	521	HOH	0	-0.009	-0.005	14.017	0.012	0.012	0.000	0.000	0.000	0.000
312	A	523	HOH	0	-0.020	-0.046	14.946	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	526	HOH	0	0.011	-0.008	28.943	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	529	HOH	0	0.009	0.003	36.172	0.002	0.002	0.000	0.000	0.000	0.000
315	A	530	HOH	0	0.020	0.007	23.118	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	532	HOH	0	0.007	0.006	31.336	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	535	HOH	0	-0.022	-0.009	26.202	0.002	0.002	0.000	0.000	0.000	0.000
318	A	538	HOH	0	0.029	0.012	24.144	0.000	0.000	0.000	0.000	0.000	0.000
319	A	540	HOH	0	-0.016	-0.025	31.432	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	544	HOH	0	-0.035	-0.043	23.923	0.007	0.007	0.000	0.000	0.000	0.000
321	A	552	HOH	0	-0.015	-0.020	22.568	0.000	0.000	0.000	0.000	0.000	0.000
322	A	553	HOH	0	-0.003	-0.002	35.598	0.002	0.002	0.000	0.000	0.000	0.000
323	A	555	HOH	0	0.008	-0.006	33.836	0.000	0.000	0.000	0.000	0.000	0.000
324	A	558	HOH	0	0.001	-0.023	26.739	0.003	0.003	0.000	0.000	0.000	0.000
325	A	559	HOH	0	-0.018	-0.018	38.806	0.001	0.001	0.000	0.000	0.000	0.000
326	A	562	HOH	0	-0.033	-0.044	22.752	0.001	0.001	0.000	0.000	0.000	0.000
327	A	564	HOH	0	0.004	0.007	25.852	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	565	HOH	0	-0.045	-0.054	38.924	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	566	HOH	0	0.005	-0.014	27.531	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	568	HOH	0	-0.002	-0.001	24.973	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	571	HOH	0	-0.044	-0.043	29.007	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	572	HOH	0	0.001	-0.012	17.506	0.013	0.013	0.000	0.000	0.000	0.000
333	A	576	HOH	0	-0.044	-0.035	37.815	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	581	HOH	0	0.004	-0.010	51.010	0.000	0.000	0.000	0.000	0.000	0.000
335	A	582	HOH	0	-0.020	-0.007	9.513	0.004	0.004	0.000	0.000	0.000	0.000
336	A	586	HOH	0	-0.020	-0.020	25.215	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	587	HOH	0	-0.006	-0.009	28.073	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	592	HOH	0	0.002	0.002	49.659	0.000	0.000	0.000	0.000	0.000	0.000
339	A	594	HOH	0	0.000	-0.003	11.632	0.046	0.046	0.000	0.000	0.000	0.000
340	A	595	HOH	0	0.031	0.014	49.507	0.000	0.000	0.000	0.000	0.000	0.000
341	A	596	HOH	0	-0.022	-0.036	18.101	0.010	0.010	0.000	0.000	0.000	0.000
342	A	597	HOH	0	-0.019	-0.017	48.209	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	602	HOH	0	0.003	-0.005	39.095	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	603	HOH	0	-0.036	-0.049	22.321	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	608	HOH	0	-0.047	-0.039	34.854	0.001	0.001	0.000	0.000	0.000	0.000
346	A	611	HOH	0	-0.004	0.003	31.094	0.003	0.003	0.000	0.000	0.000	0.000
347	A	615	HOH	0	0.022	0.015	51.945	0.000	0.000	0.000	0.000	0.000	0.000
348	A	619	HOH	0	-0.040	-0.042	38.624	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	620	HOH	0	-0.026	-0.037	13.976	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	621	HOH	0	0.006	0.002	22.381	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	622	HOH	0	-0.025	-0.029	23.708	0.003	0.003	0.000	0.000	0.000	0.000
352	A	627	HOH	0	-0.025	-0.027	30.261	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	630	HOH	0	-0.049	-0.038	43.929	0.000	0.000	0.000	0.000	0.000	0.000
354	A	632	HOH	0	-0.027	-0.019	19.736	0.003	0.003	0.000	0.000	0.000	0.000
355	A	633	HOH	0	-0.069	-0.059	27.659	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	634	HOH	0	-0.010	-0.011	11.466	0.052	0.052	0.000	0.000	0.000	0.000
357	A	637	HOH	0	0.034	0.023	49.735	0.000	0.000	0.000	0.000	0.000	0.000
358	A	638	HOH	0	0.005	0.000	48.116	0.000	0.000	0.000	0.000	0.000	0.000
359	A	641	HOH	0	-0.003	0.006	48.528	0.000	0.000	0.000	0.000	0.000	0.000
360	A	643	HOH	0	0.000	-0.001	51.011	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	646	HOH	0	0.025	0.019	23.619	0.001	0.001	0.000	0.000	0.000	0.000
362	A	649	HOH	0	-0.006	-0.004	19.162	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	650	HOH	0	-0.021	-0.024	41.508	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	651	HOH	0	-0.010	-0.007	26.260	0.000	0.000	0.000	0.000	0.000	0.000
365	A	653	HOH	0	0.033	0.023	38.437	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	656	HOH	0	-0.018	-0.011	22.089	0.010	0.010	0.000	0.000	0.000	0.000
367	A	661	HOH	0	-0.052	-0.037	49.290	0.000	0.000	0.000	0.000	0.000	0.000
368	A	663	HOH	0	0.006	0.001	39.579	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	665	HOH	0	-0.025	-0.033	29.297	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	666	HOH	0	0.015	0.004	45.156	0.000	0.000	0.000	0.000	0.000	0.000
371	A	667	HOH	0	-0.009	-0.026	53.104	0.000	0.000	0.000	0.000	0.000	0.000
372	A	671	HOH	0	-0.004	-0.006	17.701	0.003	0.003	0.000	0.000	0.000	0.000
373	A	672	HOH	0	-0.020	-0.028	22.239	0.005	0.005	0.000	0.000	0.000	0.000
374	A	673	HOH	0	-0.027	-0.027	37.228	0.001	0.001	0.000	0.000	0.000	0.000

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