FMO DATABASE

FMODB ID: 9YJL2

Calculation Name: 7MHM-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7MHM

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:

Apendix: None

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	357
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4514582.798107
FMO2-HF: Nuclear repulsion	4388639.820654
FMO2-HF: Total energy	-125942.977453
FMO2-MP2: Total energy	-126296.770527

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.
-9.143	-5.045	1.034	-2.569	-2.564	-0.005

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 : -0.002 / q_NPA : 0.000

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	0.018	0.000	3.741	-3.189	-0.759	-0.024	-1.338	-1.069	0.007
4	A	4	ARG	1	0.926	0.952	6.407	1.596	1.596	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.891	0.949	9.726	0.542	0.542	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.035	-0.008	7.918	0.107	0.107	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.004	0.013	13.671	0.066	0.066	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.019	0.003	15.769	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.008	-0.009	16.435	0.049	0.049	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.024	18.903	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.025	0.023	22.426	0.034	0.034	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.818	0.872	22.850	0.397	0.397	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.020	25.266	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.856	-0.911	24.331	-0.310	-0.310	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.089	-0.034	28.438	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.025	-0.013	30.282	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.013	30.622	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.003	0.000	33.498	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.006	0.007	37.114	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.003	-0.007	39.430	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.001	-0.018	42.311	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.045	-0.015	45.307	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.005	48.237	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.012	-0.023	48.665	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.023	0.014	44.178	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.003	0.009	40.863	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.055	-0.014	38.836	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.042	-0.030	34.927	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.016	0.005	36.957	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.003	0.001	31.371	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.025	-0.018	35.198	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	0.000	32.043	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.873	36.123	-0.159	-0.159	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.821	-0.893	38.669	-0.123	-0.123	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.011	-0.007	40.222	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.005	38.881	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.038	-0.030	36.973	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.025	0.001	37.952	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.023	0.017	37.883	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.854	0.903	40.485	0.114	0.114	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.049	-0.036	39.903	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.022	0.008	43.178	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.058	-0.034	44.803	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.085	-0.027	47.223	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.015	-0.031	48.376	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.033	-0.007	47.997	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.925	-0.963	48.995	-0.064	-0.064	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.786	-0.863	50.814	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.020	-0.014	43.766	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.055	-0.025	48.020	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.104	-0.056	50.181	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.003	0.036	48.296	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.002	-0.015	51.340	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	-0.036	45.779	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.920	-0.960	51.033	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.857	-0.922	53.515	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.075	-0.047	51.532	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.017	-0.016	49.875	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.009	0.016	53.035	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.862	0.940	55.989	0.067	0.067	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.893	0.964	51.530	0.082	0.082	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.023	0.008	54.397	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.020	0.007	51.344	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.026	0.008	50.983	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.016	52.240	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.000	0.006	46.780	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.013	0.008	46.839	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.054	0.010	41.631	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.057	-0.022	41.515	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.035	38.341	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.012	37.709	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.030	-0.023	38.483	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.004	0.001	41.893	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.009	0.002	43.120	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.006	40.764	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.900	0.952	45.418	0.089	0.089	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.032	0.018	46.343	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.051	-0.044	48.643	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.024	-0.010	49.222	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.026	-0.015	47.858	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.012	0.018	46.552	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.015	0.009	46.239	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.053	-0.011	40.641	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.002	0.004	41.854	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.004	0.000	40.958	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.017	0.001	38.339	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.016	41.679	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.893	0.960	41.543	0.123	0.123	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.022	0.009	43.013	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.830	0.915	43.696	0.112	0.112	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.024	0.000	42.474	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.875	-0.937	45.728	-0.099	-0.099	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.016	42.166	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	-0.006	40.218	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.014	-0.007	34.182	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.005	0.005	36.786	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.892	0.946	31.581	0.192	0.192	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.006	0.004	31.616	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.014	0.005	28.149	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.985	0.984	28.305	0.253	0.253	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.037	-0.046	28.591	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.932	0.955	29.675	0.213	0.213	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.022	0.011	30.359	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.019	0.018	28.254	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.829	0.904	30.991	0.172	0.172	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.034	-0.003	26.041	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.027	0.013	26.662	0.032	0.032	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	-0.006	27.085	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.063	0.025	24.147	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.022	0.006	22.276	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.031	18.046	0.033	0.033	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.005	0.010	21.104	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.026	0.014	19.445	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.006	0.006	21.738	0.035	0.035	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.010	24.069	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.016	0.023	26.047	0.024	0.024	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.038	-0.016	28.399	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.032	-0.005	30.576	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.009	0.000	34.564	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.022	35.351	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.084	-0.035	32.930	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	-0.005	27.302	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.019	28.137	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.000	23.999	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.013	19.817	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.011	19.794	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.019	0.017	16.795	0.047	0.047	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.052	-0.007	19.574	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.010	21.228	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	0.018	22.979	0.033	0.033	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.738	0.841	22.924	0.252	0.252	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.015	0.014	26.788	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.043	0.002	29.721	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.003	-0.022	31.257	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.019	-0.009	30.928	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.006	0.003	26.912	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.936	0.970	25.729	0.215	0.215	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.015	0.010	25.583	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.028	-0.020	26.591	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.011	-0.004	28.361	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.057	0.046	31.719	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.054	0.023	34.583	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.050	0.023	37.216	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.001	0.002	32.601	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.051	-0.002	33.973	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.050	0.007	35.479	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.050	-0.019	30.073	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.006	-0.013	28.480	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.030	-0.024	26.145	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.041	-0.040	21.733	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.037	0.003	20.956	-0.074	-0.074	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.034	-0.005	20.311	0.048	0.048	0.000	0.000	0.000	0.000
153	A	153	ASH	0	-0.055	-0.072	18.732	-0.035	-0.035	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.002	0.011	19.656	0.048	0.048	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.777	-0.875	20.867	-0.362	-0.362	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.081	0.000	23.515	0.039	0.039	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.017	0.019	24.249	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.002	-0.015	25.206	0.037	0.037	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.030	0.002	26.315	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.011	0.016	26.817	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.000	0.018	28.723	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.022	0.038	30.557	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.031	0.022	31.878	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.005	0.004	33.689	0.015	0.015	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.011	0.008	36.205	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.851	-0.906	34.364	-0.156	-0.156	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.012	0.001	35.926	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.027	-0.007	37.774	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.052	-0.044	35.839	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.029	34.094	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.063	-0.012	31.120	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.034	30.620	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.042	0.018	32.382	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	-0.005	34.046	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	0.000	34.806	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.728	-0.829	33.221	-0.186	-0.186	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.032	0.000	31.906	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.898	-0.907	35.375	-0.148	-0.148	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.027	0.014	37.681	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.043	-0.036	38.357	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.045	0.006	36.999	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.048	-0.003	30.965	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.019	-0.005	34.953	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.055	-0.028	36.680	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.020	0.008	35.453	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.006	0.003	40.230	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.721	-0.817	41.784	-0.116	-0.116	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.993	0.999	43.107	0.093	0.093	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.000	0.010	44.394	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.022	-0.022	44.511	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.008	-0.001	43.862	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.017	0.015	41.187	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.018	-0.006	40.398	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.031	0.017	35.067	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.004	-0.003	36.642	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.012	-0.007	32.645	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.876	-0.918	28.326	-0.202	-0.202	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.020	-0.031	29.115	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.012	22.929	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.013	-0.002	22.201	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.005	-0.029	21.677	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.029	0.008	20.376	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.013	0.006	18.104	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.003	0.019	16.745	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.008	16.527	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.018	14.709	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.012	0.002	11.936	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.004	11.808	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.010	-0.034	12.382	0.038	0.038	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.016	8.349	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.021	-0.016	7.455	-0.171	-0.171	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.034	-0.012	8.258	0.140	0.140	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.034	-0.005	5.277	0.201	0.201	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.063	-0.039	2.586	-3.650	-2.004	1.059	-1.221	-1.484	-0.012
215	A	215	GLY	0	0.004	0.011	4.677	0.543	0.565	-0.001	-0.010	-0.011	0.000
216	A	216	ASP	-1	-0.876	-0.939	6.943	0.256	0.256	0.000	0.000	0.000	0.000
217	A	217	ARG	1	1.010	0.983	9.573	-0.541	-0.541	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.093	-0.057	12.636	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	0.010	12.547	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.015	14.485	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.023	-0.010	18.114	0.030	0.030	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.951	0.967	21.842	-0.094	-0.094	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.042	-0.012	24.736	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.041	-0.015	24.933	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.057	-0.052	26.335	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.010	-0.001	28.811	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.092	0.043	27.358	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.014	-0.011	30.175	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.841	-0.886	31.422	-0.044	-0.044	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.051	0.021	24.648	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.030	0.005	29.384	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	-0.005	30.973	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.026	-0.012	29.066	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	0.003	28.436	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.023	0.011	29.492	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.919	0.981	32.686	0.048	0.048	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.028	-0.027	28.508	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.047	-0.016	29.294	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.033	0.008	22.590	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.799	-0.839	26.664	-0.153	-0.153	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.031	-0.004	27.705	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.016	-0.006	23.486	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.021	-0.011	27.435	0.015	0.015	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.012	-0.018	27.156	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.781	-0.860	27.136	-0.171	-0.171	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.013	0.006	23.706	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.031	-0.016	22.638	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.853	-0.927	22.730	-0.172	-0.172	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.052	-0.019	20.036	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.035	-0.019	17.370	-0.044	-0.044	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.030	0.027	18.189	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.008	-0.018	16.482	0.017	0.017	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.015	0.014	11.975	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.025	14.695	0.040	0.040	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.030	-0.022	17.381	0.040	0.040	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.020	9.871	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.018	-0.033	11.433	0.068	0.068	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.001	0.017	13.954	0.064	0.064	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.007	0.011	14.928	0.026	0.026	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.058	0.057	18.287	-0.045	-0.045	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.065	0.026	20.060	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.007	-0.007	21.431	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.788	-0.881	21.401	-0.025	-0.025	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.024	0.006	14.908	0.022	0.022	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.033	20.048	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.008	0.015	23.002	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.012	-0.015	19.697	0.021	0.021	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.012	0.009	20.274	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.865	0.938	21.942	0.046	0.046	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.844	-0.931	23.918	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	0.007	18.341	0.010	0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.055	-0.016	22.878	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.116	-0.053	25.624	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.091	-0.058	25.362	0.011	0.011	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.024	24.420	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.028	-0.018	17.639	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.021	-0.017	20.812	0.016	0.016	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.007	-0.012	21.677	0.020	0.020	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.902	0.980	16.778	-0.198	-0.198	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.003	-0.009	13.582	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.017	0.006	12.251	0.065	0.065	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.000	0.004	7.049	-0.083	-0.083	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.009	10.089	-0.087	-0.087	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.008	12.395	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.020	-0.007	15.383	0.043	0.043	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.037	-0.020	18.264	0.025	0.025	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.005	0.007	17.713	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.744	-0.839	14.693	-0.485	-0.485	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.737	-0.816	17.318	-0.318	-0.318	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.784	-0.879	17.935	-0.347	-0.347	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.035	-0.011	11.939	-0.077	-0.077	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.012	0.002	15.701	0.044	0.044	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.043	-0.005	15.270	-0.091	-0.091	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.009	-0.003	14.839	-0.059	-0.059	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.696	-0.776	13.829	-0.764	-0.764	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.000	0.008	9.800	-0.218	-0.218	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.030	0.014	9.879	-0.234	-0.234	0.000	0.000	0.000	0.000
298	A	298	ARG	0	0.000	0.040	10.602	-0.055	-0.055	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.012	-0.025	7.212	-0.539	-0.539	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.038	-0.013	5.996	-0.901	-0.901	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.062	-0.026	6.246	0.052	0.052	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.022	-0.001	7.285	-0.134	-0.134	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.099	-0.031	9.079	0.118	0.118	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.034	0.016	12.675	0.053	0.053	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.073	-0.058	15.368	0.008	0.008	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.894	-0.916	17.364	-0.439	-0.439	0.000	0.000	0.000	0.000
307	A	502	HOH	0	0.004	-0.002	25.435	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	508	HOH	0	-0.026	-0.032	30.958	0.005	0.005	0.000	0.000	0.000	0.000
309	A	511	HOH	0	-0.014	-0.012	46.807	0.001	0.001	0.000	0.000	0.000	0.000
310	A	518	HOH	0	-0.023	-0.027	19.837	0.014	0.014	0.000	0.000	0.000	0.000
311	A	522	HOH	0	-0.027	-0.026	26.637	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	532	HOH	0	-0.006	-0.025	39.679	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	534	HOH	0	-0.052	-0.042	46.333	0.000	0.000	0.000	0.000	0.000	0.000
314	A	535	HOH	0	0.007	-0.002	42.396	0.000	0.000	0.000	0.000	0.000	0.000
315	A	537	HOH	0	0.012	-0.001	38.268	0.004	0.004	0.000	0.000	0.000	0.000
316	A	539	HOH	0	-0.043	-0.042	41.274	0.001	0.001	0.000	0.000	0.000	0.000
317	A	541	HOH	0	-0.039	-0.037	29.318	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	542	HOH	0	-0.053	-0.046	29.696	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	543	HOH	0	-0.039	-0.037	23.109	0.011	0.011	0.000	0.000	0.000	0.000
320	A	548	HOH	0	-0.020	-0.018	32.122	0.005	0.005	0.000	0.000	0.000	0.000
321	A	550	HOH	0	-0.013	-0.018	33.741	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	555	HOH	0	-0.028	-0.034	24.223	0.008	0.008	0.000	0.000	0.000	0.000
323	A	556	HOH	0	-0.004	-0.005	28.338	0.008	0.008	0.000	0.000	0.000	0.000
324	A	559	HOH	0	0.005	0.001	41.810	0.000	0.000	0.000	0.000	0.000	0.000
325	A	562	HOH	0	0.010	0.010	26.966	0.007	0.007	0.000	0.000	0.000	0.000
326	A	565	HOH	0	-0.004	-0.012	21.503	0.010	0.010	0.000	0.000	0.000	0.000
327	A	566	HOH	0	-0.025	-0.036	31.844	0.006	0.006	0.000	0.000	0.000	0.000
328	A	573	HOH	0	-0.004	-0.006	12.318	-0.096	-0.096	0.000	0.000	0.000	0.000
329	A	575	HOH	0	-0.006	-0.008	46.198	0.000	0.000	0.000	0.000	0.000	0.000
330	A	576	HOH	0	-0.021	-0.020	41.111	0.002	0.002	0.000	0.000	0.000	0.000
331	A	580	HOH	0	0.008	0.000	28.714	0.000	0.000	0.000	0.000	0.000	0.000
332	A	581	HOH	0	-0.041	-0.035	15.859	-0.030	-0.030	0.000	0.000	0.000	0.000
333	A	582	HOH	0	-0.023	-0.020	34.976	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	587	HOH	0	0.034	0.024	34.003	0.002	0.002	0.000	0.000	0.000	0.000
335	A	589	HOH	0	-0.010	-0.009	25.124	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	590	HOH	0	-0.002	-0.005	14.061	-0.069	-0.069	0.000	0.000	0.000	0.000
337	A	594	HOH	0	-0.040	-0.029	37.323	0.004	0.004	0.000	0.000	0.000	0.000
338	A	596	HOH	0	-0.025	-0.039	16.026	-0.027	-0.027	0.000	0.000	0.000	0.000
339	A	603	HOH	0	0.008	-0.013	24.852	0.001	0.001	0.000	0.000	0.000	0.000
340	A	609	HOH	0	0.024	0.014	19.593	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	610	HOH	0	0.013	0.010	25.276	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	611	HOH	0	0.003	0.001	26.458	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	612	HOH	0	-0.003	0.002	37.887	0.002	0.002	0.000	0.000	0.000	0.000
344	A	613	HOH	0	-0.006	-0.025	19.284	0.014	0.014	0.000	0.000	0.000	0.000
345	A	614	HOH	0	0.002	-0.010	37.489	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	615	HOH	0	0.002	0.001	40.287	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	619	HOH	0	-0.019	-0.016	17.645	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	622	HOH	0	0.037	0.024	35.303	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	638	HOH	0	-0.062	-0.048	21.100	0.003	0.003	0.000	0.000	0.000	0.000
350	A	639	HOH	0	-0.004	-0.022	29.232	0.002	0.002	0.000	0.000	0.000	0.000
351	A	641	HOH	0	-0.006	-0.005	31.705	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	643	HOH	0	0.031	0.019	50.729	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	648	HOH	0	-0.012	-0.021	33.665	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	655	HOH	0	-0.027	-0.031	33.819	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	656	HOH	0	-0.022	-0.042	16.211	-0.020	-0.020	0.000	0.000	0.000	0.000
356	A	659	HOH	0	0.002	-0.007	41.572	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	668	HOH	0	0.010	0.011	42.263	-0.002	-0.002	0.000	0.000	0.000	0.000

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