FMO DATABASE

FMODB ID: 4N76N

Calculation Name: 7MHH-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7MHH

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	366
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4558769.429703
FMO2-HF: Nuclear repulsion	4432141.510286
FMO2-HF: Total energy	-126627.919416
FMO2-MP2: Total energy	-126983.513782

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.
-6.426	-2.346	0.527	-2.207	-2.399	-0.008

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 : -0.014 / q_NPA : -0.003

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	0.004	-0.006	3.795	-2.334	-0.378	-0.014	-1.049	-0.893	0.005
4	A	4	ARG	1	0.909	0.945	6.677	1.576	1.576	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.802	0.903	9.887	0.471	0.471	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	0.004	8.510	0.115	0.115	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.041	0.025	13.244	0.084	0.084	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.011	-0.011	15.760	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.023	0.004	16.376	0.037	0.037	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	0.001	18.898	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.047	0.041	22.112	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.816	0.896	23.553	0.383	0.383	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.016	0.003	25.190	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.816	-0.877	24.260	-0.329	-0.329	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.027	0.006	28.523	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.027	-0.010	30.420	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.047	0.018	30.494	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.007	33.381	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.012	-0.017	37.014	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.004	0.001	39.451	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.023	-0.010	42.109	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.043	-0.004	45.249	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	-0.004	48.193	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.018	-0.016	48.986	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.040	0.000	44.025	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.019	0.014	40.998	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.056	-0.013	38.743	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.026	-0.020	34.856	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	0.002	36.674	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.006	31.437	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.035	-0.020	35.233	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.006	32.189	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.744	-0.849	36.273	-0.152	-0.152	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.873	-0.910	38.811	-0.118	-0.118	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	0.005	40.459	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.014	-0.012	39.026	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.023	-0.018	37.022	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.008	0.006	37.917	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.034	0.023	37.606	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.852	0.905	40.241	0.106	0.106	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.056	-0.046	39.650	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.040	0.018	43.027	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.058	-0.033	44.724	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.070	-0.019	46.961	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.004	-0.017	47.981	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.013	-0.024	47.246	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.947	-0.966	48.968	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.766	-0.853	50.423	-0.074	-0.074	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.006	0.007	43.749	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.006	0.014	47.772	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.076	-0.043	50.028	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.016	0.037	47.887	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.005	-0.001	51.087	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.038	-0.039	45.524	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.911	-0.949	50.738	-0.076	-0.076	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.865	-0.926	53.272	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.093	-0.053	51.154	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.010	-0.013	49.557	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.022	0.029	52.794	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.860	0.927	55.934	0.068	0.068	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.833	0.944	51.193	0.081	0.081	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.040	0.011	54.456	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.026	0.009	51.696	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.016	0.003	51.236	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.040	-0.014	52.417	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.016	0.004	46.899	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.004	-0.008	46.720	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.021	41.511	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.008	-0.014	41.666	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.055	0.034	37.965	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.032	0.012	37.783	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.037	-0.026	38.386	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.047	-0.007	40.624	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.013	-0.014	42.779	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.042	0.020	41.294	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.888	0.957	45.333	0.089	0.089	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.028	0.010	46.358	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.076	-0.048	48.683	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.011	-0.008	49.171	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.017	0.001	48.003	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.007	0.016	47.086	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.023	0.025	46.066	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.022	0.030	41.170	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.002	-0.002	41.760	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.032	-0.018	40.779	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.011	0.003	38.009	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.031	41.371	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.874	0.941	41.128	0.121	0.121	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.003	-0.016	43.172	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.866	0.936	43.872	0.101	0.101	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.031	0.013	42.638	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.859	-0.950	45.894	-0.100	-0.100	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.057	-0.016	42.116	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	-0.002	40.689	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.025	-0.029	34.190	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.011	0.007	36.720	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.802	0.898	31.732	0.186	0.186	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.008	31.668	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.023	0.001	28.163	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.008	0.992	28.578	0.224	0.224	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.055	-0.044	28.562	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.860	0.920	26.223	0.282	0.282	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.013	0.005	30.742	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	-0.007	27.924	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.807	0.888	30.632	0.147	0.147	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.025	0.000	25.669	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.037	0.018	27.453	0.023	0.023	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.008	-0.003	26.794	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.025	0.015	23.892	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.002	0.012	22.003	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.028	-0.022	17.835	0.020	0.020	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.026	-0.010	20.899	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.038	0.025	19.207	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.008	21.473	0.037	0.037	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.009	23.890	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.038	0.040	25.985	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	0.002	28.459	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.027	-0.002	30.535	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.007	-0.014	34.558	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.013	0.008	35.350	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.052	-0.008	32.816	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.010	-0.031	27.591	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.062	-0.031	28.111	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	0.004	24.048	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.016	19.786	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	0.019	19.560	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.007	0.005	16.325	0.044	0.044	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.031	0.009	19.141	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.028	0.004	20.890	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.004	0.029	22.574	0.025	0.025	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.737	0.831	23.163	0.214	0.214	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.036	0.022	26.635	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.053	-0.002	29.532	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.020	0.001	30.961	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.016	0.010	30.690	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.015	0.006	26.566	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.875	0.940	25.730	0.187	0.187	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.021	0.018	25.436	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.023	-0.019	26.563	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.021	-0.010	28.245	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.044	31.525	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.018	0.006	34.552	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.052	0.030	37.479	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.001	-0.003	32.359	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.055	-0.015	33.721	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.071	0.029	35.339	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.054	-0.025	29.835	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.009	-0.002	28.511	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.038	-0.031	26.018	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.033	-0.034	21.785	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.028	-0.001	20.735	-0.069	-0.069	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.041	-0.014	19.959	0.036	0.036	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.902	-0.946	20.039	-0.372	-0.372	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.029	-0.004	19.941	0.039	0.039	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.851	-0.936	20.989	-0.296	-0.296	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.068	-0.008	24.119	0.031	0.031	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.003	-0.004	24.388	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.035	-0.018	25.389	0.037	0.037	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.070	0.024	26.374	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.002	0.013	26.393	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.005	0.024	28.315	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.043	0.044	30.156	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.023	0.008	31.462	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.001	0.008	33.247	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.036	-0.013	35.866	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.860	-0.913	34.158	-0.152	-0.152	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.004	0.007	35.860	0.010	0.010	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.029	0.004	37.428	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.036	-0.024	36.092	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.013	0.015	34.277	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	0.000	31.127	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.031	-0.023	30.403	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.023	0.006	32.074	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	-0.004	33.589	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.001	34.439	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.720	-0.839	32.936	-0.169	-0.169	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.009	-0.012	31.795	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.930	-0.943	35.241	-0.132	-0.132	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.010	0.001	37.642	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.026	37.905	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.022	-0.006	36.693	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.067	-0.013	30.652	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.063	0.026	34.732	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.036	-0.002	36.581	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.004	0.006	34.982	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.041	0.021	40.234	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.675	-0.799	41.599	-0.109	-0.109	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.890	0.942	42.889	0.079	0.079	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.022	0.022	44.083	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.002	-0.010	44.618	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.012	-0.004	43.977	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.036	0.036	41.089	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.002	0.003	40.541	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	0.010	35.260	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.005	36.689	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.029	0.014	33.644	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.785	-0.867	28.742	-0.170	-0.170	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.021	-0.023	29.291	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.020	23.209	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.036	-0.013	22.258	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.033	-0.016	21.827	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.006	20.440	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.006	0.003	18.208	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.023	0.029	16.932	-0.041	-0.041	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.024	-0.013	16.731	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.019	14.790	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.038	-0.024	12.276	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	-0.003	11.935	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.030	12.252	0.053	0.053	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.023	8.476	0.027	0.027	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.004	-0.004	7.403	-0.074	-0.074	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.031	-0.006	8.046	0.224	0.224	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.036	-0.012	5.430	0.222	0.222	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.042	-0.029	2.752	-3.522	-1.392	0.542	-1.154	-1.518	-0.013
215	A	215	GLY	0	0.018	0.021	4.522	0.911	0.905	-0.001	-0.004	0.012	0.000
216	A	216	ASP	-1	-0.868	-0.942	7.216	0.387	0.387	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.921	0.940	9.922	-0.924	-0.924	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.011	0.001	13.000	-0.062	-0.062	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.006	-0.002	12.381	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.000	0.017	14.244	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.023	-0.020	17.928	0.021	0.021	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.944	0.964	21.633	-0.183	-0.183	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.031	0.002	24.738	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.041	-0.007	24.889	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.061	-0.052	26.281	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.015	0.007	28.683	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.092	0.033	27.953	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.039	-0.022	30.488	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.876	-0.910	31.159	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.040	0.020	24.246	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.017	-0.008	29.356	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.012	0.007	30.967	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.014	-0.012	28.951	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.003	-0.002	28.016	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.018	-0.001	29.316	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.917	0.980	32.545	0.019	0.019	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.029	-0.016	28.555	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.032	-0.009	29.186	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.031	0.001	22.645	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.829	-0.846	26.684	-0.130	-0.130	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.005	0.001	27.918	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	0.000	23.749	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.017	-0.007	27.708	0.014	0.014	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.010	-0.022	27.418	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.857	-0.926	27.182	-0.128	-0.128	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.011	-0.010	23.771	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.010	22.582	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.831	-0.888	22.747	-0.108	-0.108	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.021	-0.001	19.587	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.019	17.529	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.038	0.036	18.197	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.014	-0.021	16.390	0.020	0.020	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.012	0.008	12.062	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.053	-0.036	14.860	0.046	0.046	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.019	17.580	0.041	0.041	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.052	-0.020	10.620	0.019	0.019	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.033	-0.029	11.433	0.072	0.072	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.017	13.856	0.059	0.059	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.022	0.003	14.699	0.019	0.019	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.048	0.044	18.303	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.021	20.342	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.006	0.000	21.696	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.745	-0.833	21.492	0.051	0.051	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.009	14.735	0.023	0.023	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.032	19.950	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.022	0.020	22.960	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.017	-0.015	19.338	0.018	0.018	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.001	-0.004	20.178	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.883	0.927	21.689	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.870	-0.936	23.663	0.044	0.044	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.004	18.242	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.018	22.900	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.044	-0.006	25.641	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.058	-0.029	25.721	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.018	24.489	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.007	-0.010	16.724	0.018	0.018	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.091	-0.048	21.205	0.026	0.026	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.008	0.008	22.294	0.017	0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.879	0.961	17.366	-0.181	-0.181	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.002	-0.009	13.921	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.027	-0.003	12.221	0.081	0.081	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.017	0.008	6.874	-0.097	-0.097	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.011	-0.002	10.059	-0.128	-0.128	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.027	-0.005	12.515	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	0.001	15.334	0.045	0.045	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.053	-0.022	18.238	0.016	0.016	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.014	0.000	17.599	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.794	-0.888	14.871	-0.448	-0.448	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.719	-0.821	17.634	-0.246	-0.246	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.784	-0.883	17.956	-0.365	-0.365	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.007	11.817	-0.070	-0.070	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.008	-0.001	15.553	0.056	0.056	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.056	0.001	15.005	-0.081	-0.081	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.027	0.014	14.532	-0.050	-0.050	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.743	-0.815	13.540	-0.680	-0.680	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.026	0.020	9.611	-0.204	-0.204	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.044	0.024	9.430	-0.200	-0.200	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.864	0.957	10.552	0.669	0.669	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.002	-0.031	6.755	-0.462	-0.462	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.070	-0.033	5.541	-0.816	-0.816	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.063	-0.043	6.600	0.323	0.323	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.002	0.013	8.841	0.029	0.029	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.039	-0.017	9.251	0.203	0.203	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.033	-0.013	12.555	-0.069	-0.069	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.043	-0.034	14.691	0.048	0.048	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.836	-0.884	18.251	-0.383	-0.383	0.000	0.000	0.000	0.000
307	A	501	HOH	0	-0.005	-0.023	40.306	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	503	HOH	0	0.019	0.006	38.850	0.002	0.002	0.000	0.000	0.000	0.000
309	A	505	HOH	0	-0.046	-0.037	36.839	0.003	0.003	0.000	0.000	0.000	0.000
310	A	506	HOH	0	-0.009	-0.005	28.249	0.007	0.007	0.000	0.000	0.000	0.000
311	A	507	HOH	0	-0.027	-0.024	39.929	0.001	0.001	0.000	0.000	0.000	0.000
312	A	508	HOH	0	-0.056	-0.047	42.955	0.002	0.002	0.000	0.000	0.000	0.000
313	A	510	HOH	0	-0.039	-0.040	53.748	0.001	0.001	0.000	0.000	0.000	0.000
314	A	511	HOH	0	-0.032	-0.038	21.422	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	513	HOH	0	0.000	-0.019	29.144	0.003	0.003	0.000	0.000	0.000	0.000
316	A	514	HOH	0	-0.003	-0.003	31.251	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	515	HOH	0	-0.025	-0.024	23.779	0.012	0.012	0.000	0.000	0.000	0.000
318	A	516	HOH	0	-0.039	-0.038	41.035	0.001	0.001	0.000	0.000	0.000	0.000
319	A	518	HOH	0	0.025	0.018	28.239	0.001	0.001	0.000	0.000	0.000	0.000
320	A	519	HOH	0	-0.018	-0.022	21.710	0.018	0.018	0.000	0.000	0.000	0.000
321	A	523	HOH	0	-0.015	-0.026	15.910	-0.030	-0.030	0.000	0.000	0.000	0.000
322	A	524	HOH	0	-0.008	-0.015	18.414	-0.030	-0.030	0.000	0.000	0.000	0.000
323	A	525	HOH	0	-0.041	-0.036	34.583	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	526	HOH	0	-0.003	-0.017	23.721	0.003	0.003	0.000	0.000	0.000	0.000
325	A	527	HOH	0	0.004	-0.007	40.937	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	528	HOH	0	-0.025	-0.021	35.243	0.003	0.003	0.000	0.000	0.000	0.000
327	A	529	HOH	0	-0.026	-0.033	33.256	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	530	HOH	0	-0.014	-0.016	38.421	0.001	0.001	0.000	0.000	0.000	0.000
329	A	531	HOH	0	-0.011	-0.004	27.572	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	532	HOH	0	-0.016	-0.008	13.757	-0.062	-0.062	0.000	0.000	0.000	0.000
331	A	534	HOH	0	-0.023	-0.030	31.637	0.005	0.005	0.000	0.000	0.000	0.000
332	A	535	HOH	0	-0.043	-0.033	39.057	0.003	0.003	0.000	0.000	0.000	0.000
333	A	536	HOH	0	0.004	-0.002	37.684	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	537	HOH	0	-0.015	-0.009	11.771	-0.087	-0.087	0.000	0.000	0.000	0.000
335	A	538	HOH	0	-0.015	-0.030	16.369	-0.021	-0.021	0.000	0.000	0.000	0.000
336	A	539	HOH	0	-0.052	-0.039	26.753	0.007	0.007	0.000	0.000	0.000	0.000
337	A	540	HOH	0	-0.021	-0.014	17.882	0.021	0.021	0.000	0.000	0.000	0.000
338	A	541	HOH	0	-0.046	-0.037	22.974	0.001	0.001	0.000	0.000	0.000	0.000
339	A	542	HOH	0	0.003	-0.007	25.155	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	543	HOH	0	-0.009	-0.013	31.610	0.005	0.005	0.000	0.000	0.000	0.000
341	A	544	HOH	0	-0.024	-0.023	30.457	0.005	0.005	0.000	0.000	0.000	0.000
342	A	546	HOH	0	-0.034	-0.030	21.234	0.009	0.009	0.000	0.000	0.000	0.000
343	A	547	HOH	0	0.031	0.022	55.561	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	548	HOH	0	-0.014	-0.013	34.867	0.001	0.001	0.000	0.000	0.000	0.000
345	A	549	HOH	0	0.053	0.036	39.224	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	550	HOH	0	-0.009	-0.006	16.456	0.015	0.015	0.000	0.000	0.000	0.000
347	A	551	HOH	0	0.000	-0.007	41.839	0.001	0.001	0.000	0.000	0.000	0.000
348	A	552	HOH	0	0.000	-0.013	18.867	-0.024	-0.024	0.000	0.000	0.000	0.000
349	A	553	HOH	0	-0.018	-0.010	46.437	0.001	0.001	0.000	0.000	0.000	0.000
350	A	554	HOH	0	-0.019	-0.017	39.002	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	555	HOH	0	-0.043	-0.035	54.237	0.000	0.000	0.000	0.000	0.000	0.000
352	A	556	HOH	0	-0.015	-0.025	20.353	0.019	0.019	0.000	0.000	0.000	0.000
353	A	557	HOH	0	-0.001	-0.007	46.001	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	558	HOH	0	-0.001	0.001	11.546	-0.038	-0.038	0.000	0.000	0.000	0.000
355	A	559	HOH	0	0.026	0.015	24.531	0.007	0.007	0.000	0.000	0.000	0.000
356	A	560	HOH	0	-0.017	-0.018	27.919	0.007	0.007	0.000	0.000	0.000	0.000
357	A	561	HOH	0	-0.006	-0.005	39.484	0.002	0.002	0.000	0.000	0.000	0.000
358	A	562	HOH	0	0.032	0.018	22.409	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	563	HOH	0	0.036	0.009	33.890	0.001	0.001	0.000	0.000	0.000	0.000
360	A	565	HOH	0	0.051	0.024	13.361	-0.059	-0.059	0.000	0.000	0.000	0.000
361	A	566	HOH	0	-0.011	-0.009	51.939	0.000	0.000	0.000	0.000	0.000	0.000
362	A	570	HOH	0	0.049	0.038	41.875	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	571	HOH	0	-0.022	-0.021	26.802	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	572	HOH	0	-0.062	-0.051	29.234	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	573	HOH	0	-0.027	-0.026	21.466	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	574	HOH	0	-0.007	-0.008	43.924	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 )