FMO DATABASE

FMODB ID: V27V1

Calculation Name: 7MHI-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7MHI

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	-4586896.39156
FMO2-HF: Nuclear repulsion	4459660.056385
FMO2-HF: Total energy	-127236.335175
FMO2-MP2: Total energy	-127593.455838

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.
-19.141	-16.752	8.391	-5.643	-5.136	0.006

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 : -0.005 / q_NPA : 0.005

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	0.011	0.001	3.798	-3.006	-1.174	-0.013	-0.978	-0.841	0.004
4	A	4	ARG	1	0.914	0.954	6.690	1.490	1.490	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.821	0.907	9.912	0.388	0.388	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	0.002	8.793	0.089	0.089	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.039	0.022	13.401	0.081	0.081	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.015	-0.010	15.899	-0.101	-0.101	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.003	16.482	0.050	0.050	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.002	19.107	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.030	22.411	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.843	0.889	22.960	0.422	0.422	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.028	0.012	25.570	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.819	-0.873	24.404	-0.338	-0.338	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.079	-0.029	28.687	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.005	-0.004	30.613	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.010	30.874	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.008	33.751	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.015	-0.003	37.336	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.006	39.675	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.027	-0.005	42.423	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.040	0.000	45.516	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.010	-0.002	48.536	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.014	0.000	49.419	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.045	-0.007	44.126	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.021	0.015	41.117	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.069	-0.024	38.955	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.021	-0.014	35.065	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	0.005	37.142	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.006	31.824	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.020	35.538	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	0.005	32.529	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.775	-0.877	36.597	-0.164	-0.164	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.858	-0.908	39.143	-0.125	-0.125	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.026	-0.007	39.973	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.011	39.263	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.019	-0.010	37.307	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.008	-0.005	38.296	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.027	0.020	37.855	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.870	0.905	40.489	0.105	0.105	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.037	-0.032	39.819	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.018	0.007	43.214	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.038	-0.027	44.910	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.069	-0.019	47.248	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.008	-0.016	48.242	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.024	-0.018	47.572	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.939	-0.967	49.153	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.769	-0.850	50.658	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.008	0.007	43.992	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.004	0.012	48.035	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.094	-0.057	50.226	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.011	0.034	48.074	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.006	-0.008	51.300	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.018	-0.033	45.773	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.911	-0.951	51.042	-0.077	-0.077	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.855	-0.923	53.514	-0.062	-0.062	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.108	-0.065	51.356	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.024	-0.021	49.846	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.025	0.028	53.037	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.884	0.951	56.388	0.067	0.067	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.853	0.958	51.371	0.081	0.081	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.039	0.010	54.787	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.023	0.009	52.095	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.013	0.001	51.654	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.040	-0.015	52.883	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.014	0.005	47.122	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	-0.016	46.879	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.018	41.917	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.017	0.005	41.364	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.031	0.010	38.640	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.014	37.307	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.061	-0.045	38.047	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.008	0.009	41.458	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.035	-0.011	42.922	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.018	40.926	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.938	0.973	45.572	0.095	0.095	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.013	46.817	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.035	-0.028	49.125	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.011	-0.005	49.738	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.021	0.012	48.344	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.012	0.006	47.336	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.029	0.025	46.352	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.027	0.035	41.268	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.030	-0.018	41.980	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.016	-0.008	40.900	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.000	0.004	38.342	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.029	-0.022	41.731	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.898	0.947	41.913	0.118	0.118	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.008	-0.019	43.512	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.861	0.928	44.124	0.108	0.108	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.014	-0.018	42.993	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.875	-0.953	46.198	-0.108	-0.108	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.047	-0.013	42.490	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	-0.010	40.858	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.033	-0.026	34.543	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.001	37.016	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.891	0.946	31.933	0.210	0.210	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.016	0.011	31.962	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.033	-0.002	28.497	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.886	0.907	27.866	0.290	0.290	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.032	-0.029	28.930	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.946	0.972	26.944	0.302	0.302	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.012	-0.006	30.828	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.012	27.601	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.819	0.887	30.883	0.152	0.152	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.040	-0.010	25.849	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.004	-0.009	27.543	0.028	0.028	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.015	0.002	26.899	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.026	0.005	24.088	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.012	0.003	22.210	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.032	-0.030	17.983	0.020	0.020	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.025	-0.012	21.025	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.042	0.024	19.399	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	0.009	21.686	0.035	0.035	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.011	0.011	24.039	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.039	0.036	26.213	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.042	0.004	28.467	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.022	-0.002	30.601	0.015	0.015	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.013	-0.017	34.578	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.024	0.018	35.394	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.049	-0.009	32.781	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.003	-0.026	27.644	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.063	-0.036	28.147	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.004	24.039	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.011	-0.002	19.717	0.014	0.014	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.022	0.030	19.737	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.037	0.030	16.465	0.039	0.039	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.056	-0.007	19.328	0.031	0.031	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.034	0.010	21.132	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.003	0.035	22.805	0.028	0.028	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.722	0.825	23.324	0.190	0.190	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.043	0.019	26.853	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.012	29.745	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.038	0.002	31.130	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.016	0.010	31.130	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.003	26.820	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.854	0.922	25.821	0.172	0.172	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.014	25.539	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.013	26.695	0.021	0.021	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.003	0.002	28.358	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.077	0.055	31.656	0.014	0.014	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.042	0.011	34.684	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.032	0.024	37.313	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.017	0.010	32.610	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.064	-0.027	33.953	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.071	0.027	35.586	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.054	-0.025	30.096	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.009	-0.001	28.813	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.035	-0.030	26.203	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.034	22.037	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.018	-0.005	20.886	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.014	20.187	0.038	0.038	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.936	-0.960	20.257	-0.436	-0.436	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.051	0.013	20.292	0.044	0.044	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.793	-0.881	21.426	-0.337	-0.337	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.065	-0.017	24.263	0.035	0.035	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	-0.001	24.675	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.042	-0.022	25.633	0.036	0.036	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.051	0.012	26.576	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.027	0.014	26.640	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.017	0.015	28.536	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.038	0.042	30.411	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.024	0.009	31.673	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.016	0.003	33.480	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.018	-0.002	36.095	0.011	0.011	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.863	-0.913	34.364	-0.138	-0.138	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.001	0.011	36.236	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.018	-0.012	37.855	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.026	-0.020	36.327	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.026	34.451	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.042	-0.002	31.231	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.029	-0.027	30.508	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.027	0.009	32.300	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	-0.005	33.886	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.007	34.702	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.744	-0.851	33.166	-0.174	-0.174	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.005	-0.011	31.999	0.008	0.008	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.922	-0.933	35.505	-0.147	-0.147	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.004	0.004	37.788	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.026	-0.033	37.973	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.060	0.008	36.901	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.065	-0.009	30.832	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.033	0.011	34.928	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.045	-0.016	36.693	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.016	0.007	35.118	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.021	40.458	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.675	-0.772	41.743	-0.106	-0.106	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.874	0.936	43.033	0.074	0.074	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.025	0.021	44.184	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.019	-0.023	44.780	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.003	0.000	44.113	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.023	0.025	41.346	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.008	0.009	40.641	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.008	0.003	35.327	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.005	-0.004	36.849	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.023	-0.002	33.596	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.791	-0.870	28.867	-0.152	-0.152	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.024	-0.031	29.455	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.011	-0.019	23.311	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.008	22.469	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.034	-0.023	21.983	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.008	20.566	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.015	0.008	18.277	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.017	17.022	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.007	16.726	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.018	14.903	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.014	-0.003	12.212	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	-0.001	11.905	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.029	12.281	0.069	0.069	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.019	8.603	0.014	0.014	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.011	0.000	7.464	-0.028	-0.028	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.010	0.007	8.071	0.287	0.287	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.041	-0.019	5.561	0.287	0.287	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.044	-0.034	2.835	-3.150	-1.202	0.359	-1.000	-1.307	-0.011
215	A	215	GLY	0	-0.024	-0.001	4.577	1.278	1.279	-0.001	-0.005	0.006	0.000
216	A	216	ASP	-1	-0.819	-0.901	7.265	0.685	0.685	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.924	0.943	8.362	-1.116	-1.116	0.000	0.000	0.000	0.000
218	A	218	TRP	0	0.008	0.009	13.038	-0.112	-0.112	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.025	-0.014	12.465	-0.035	-0.035	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.003	0.009	14.303	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.006	0.011	18.073	0.021	0.021	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.948	0.955	21.637	-0.232	-0.232	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.036	-0.007	24.055	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.049	-0.007	24.868	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.054	-0.026	26.450	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.012	-0.027	28.821	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.108	0.030	28.052	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.013	0.000	30.457	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.842	-0.895	31.959	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.054	-0.026	24.514	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.036	0.011	29.592	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.002	0.003	31.146	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.023	-0.003	29.243	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.013	0.003	28.093	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.025	0.001	29.397	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.908	0.978	32.627	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.031	-0.024	28.669	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.027	-0.009	29.402	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.011	0.011	22.056	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.851	-0.860	26.820	-0.121	-0.121	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.012	0.012	27.905	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.011	-0.013	23.860	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.036	0.005	27.814	0.012	0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.011	-0.020	27.573	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.814	-0.887	27.327	-0.143	-0.143	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.010	-0.003	23.986	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.008	-0.004	22.830	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.835	-0.887	23.050	-0.131	-0.131	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.016	0.003	19.897	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.014	-0.004	17.712	-0.045	-0.045	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.031	18.301	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.009	-0.020	16.425	0.021	0.021	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.025	0.018	12.232	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.033	-0.018	14.966	0.049	0.049	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.017	-0.016	17.586	0.042	0.042	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.009	9.255	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.043	-0.043	11.434	0.069	0.069	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.005	0.014	13.949	0.071	0.071	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.013	0.006	14.622	0.030	0.030	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.013	0.029	18.180	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.052	0.015	20.444	0.009	0.009	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.005	-0.004	21.680	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.750	-0.838	21.447	0.058	0.058	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.011	14.762	0.034	0.034	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.037	19.970	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.008	0.005	23.019	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.012	0.004	19.435	0.023	0.023	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.011	-0.007	20.366	0.009	0.009	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.926	0.964	21.772	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.878	-0.936	23.479	0.088	0.088	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.010	18.325	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.057	-0.017	22.934	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.080	-0.032	25.706	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.027	-0.024	25.701	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.018	24.435	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.018	-0.018	16.700	0.018	0.018	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.100	-0.052	21.205	0.032	0.032	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.016	0.013	22.329	0.017	0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.883	0.962	17.349	-0.266	-0.266	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.002	-0.013	14.505	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.023	-0.003	12.212	0.084	0.084	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.001	0.005	6.945	-0.107	-0.107	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.002	0.005	10.109	-0.162	-0.162	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.029	-0.004	12.538	-0.065	-0.065	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.047	0.009	15.482	0.052	0.052	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.048	-0.011	18.342	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.007	-0.007	17.688	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.712	-0.834	15.747	-0.370	-0.370	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.785	-0.826	17.703	-0.225	-0.225	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.739	-0.832	18.082	-0.350	-0.350	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.026	-0.008	12.036	-0.079	-0.079	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.005	0.006	15.736	0.051	0.051	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	-0.004	15.168	-0.083	-0.083	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.035	0.013	14.691	-0.066	-0.066	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.729	-0.816	13.739	-0.713	-0.713	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.022	0.020	9.751	-0.225	-0.225	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.056	0.030	9.549	-0.258	-0.258	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.866	0.962	10.572	0.646	0.646	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.013	-0.013	6.875	-0.529	-0.529	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.066	-0.033	5.709	-0.974	-0.974	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.062	-0.048	6.774	0.262	0.262	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.001	0.018	8.947	0.059	0.059	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.039	-0.017	9.350	0.246	0.246	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.031	-0.015	12.826	-0.048	-0.048	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.057	-0.035	15.027	0.053	0.053	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.873	-0.905	18.585	-0.428	-0.428	0.000	0.000	0.000	0.000
307	A	502	HOH	0	0.044	0.035	41.117	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	504	HOH	0	-0.035	-0.042	21.279	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	506	HOH	0	-0.018	-0.024	21.825	0.020	0.020	0.000	0.000	0.000	0.000
310	A	507	HOH	0	-0.009	-0.018	23.651	0.009	0.009	0.000	0.000	0.000	0.000
311	A	509	HOH	0	0.005	0.006	28.372	0.008	0.008	0.000	0.000	0.000	0.000
312	A	511	HOH	0	-0.030	-0.030	22.866	0.011	0.011	0.000	0.000	0.000	0.000
313	A	516	HOH	0	-0.056	-0.045	27.194	0.008	0.008	0.000	0.000	0.000	0.000
314	A	517	HOH	0	0.025	0.011	24.167	0.012	0.012	0.000	0.000	0.000	0.000
315	A	518	HOH	0	-0.040	-0.034	29.307	0.005	0.005	0.000	0.000	0.000	0.000
316	A	519	HOH	0	-0.002	-0.009	18.481	-0.033	-0.033	0.000	0.000	0.000	0.000
317	A	520	HOH	0	-0.027	-0.028	42.595	0.002	0.002	0.000	0.000	0.000	0.000
318	A	521	HOH	0	-0.018	-0.018	37.666	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	522	HOH	0	0.004	-0.002	21.711	0.012	0.012	0.000	0.000	0.000	0.000
320	A	525	HOH	0	-0.034	-0.026	2.613	-2.467	-1.633	1.039	-0.987	-0.886	-0.009
321	A	526	HOH	0	-0.038	-0.040	53.949	0.001	0.001	0.000	0.000	0.000	0.000
322	A	527	HOH	0	-0.018	-0.028	16.075	-0.030	-0.030	0.000	0.000	0.000	0.000
323	A	528	HOH	0	0.010	0.005	37.966	0.002	0.002	0.000	0.000	0.000	0.000
324	A	529	HOH	0	0.024	0.013	21.882	0.006	0.006	0.000	0.000	0.000	0.000
325	A	530	HOH	0	-0.020	-0.014	18.134	0.021	0.021	0.000	0.000	0.000	0.000
326	A	531	HOH	0	0.000	-0.017	29.422	0.003	0.003	0.000	0.000	0.000	0.000
327	A	534	HOH	0	-0.038	-0.039	41.221	0.000	0.000	0.000	0.000	0.000	0.000
328	A	535	HOH	0	-0.004	-0.019	24.090	0.002	0.002	0.000	0.000	0.000	0.000
329	A	536	HOH	0	0.001	-0.018	32.306	0.000	0.000	0.000	0.000	0.000	0.000
330	A	537	HOH	0	-0.032	-0.023	21.145	0.002	0.002	0.000	0.000	0.000	0.000
331	A	539	HOH	0	-0.023	-0.030	33.387	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	540	HOH	0	-0.015	-0.034	16.468	-0.022	-0.022	0.000	0.000	0.000	0.000
333	A	541	HOH	0	-0.044	-0.037	54.469	0.000	0.000	0.000	0.000	0.000	0.000
334	A	542	HOH	0	0.006	0.002	41.802	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	543	HOH	0	-0.022	-0.041	19.739	0.014	0.014	0.000	0.000	0.000	0.000
336	A	545	HOH	0	-0.044	-0.038	19.265	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	546	HOH	0	-0.015	-0.007	13.881	-0.064	-0.064	0.000	0.000	0.000	0.000
338	A	548	HOH	0	-0.028	-0.024	31.795	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	550	HOH	0	0.008	-0.004	41.535	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	551	HOH	0	0.002	-0.011	19.413	-0.018	-0.018	0.000	0.000	0.000	0.000
341	A	552	HOH	0	0.000	0.011	27.588	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	553	HOH	0	0.011	0.006	24.079	0.001	0.001	0.000	0.000	0.000	0.000
343	A	554	HOH	0	-0.012	-0.008	35.548	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	555	HOH	0	-0.035	-0.031	11.145	-0.021	-0.021	0.000	0.000	0.000	0.000
345	A	556	HOH	0	-0.024	-0.020	35.441	0.003	0.003	0.000	0.000	0.000	0.000
346	A	558	HOH	0	-0.040	-0.026	18.432	-0.014	-0.014	0.000	0.000	0.000	0.000
347	A	559	HOH	0	-0.025	-0.020	30.499	0.005	0.005	0.000	0.000	0.000	0.000
348	A	560	HOH	0	-0.030	-0.028	16.340	0.027	0.027	0.000	0.000	0.000	0.000
349	A	561	HOH	0	-0.053	-0.038	40.386	0.002	0.002	0.000	0.000	0.000	0.000
350	A	563	HOH	0	-0.018	-0.008	11.860	-0.096	-0.096	0.000	0.000	0.000	0.000
351	A	564	HOH	0	0.001	-0.007	25.391	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	565	HOH	0	-0.063	-0.056	29.428	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	567	HOH	0	0.005	0.000	11.552	-0.082	-0.082	0.000	0.000	0.000	0.000
354	A	568	HOH	0	0.032	0.021	34.576	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	569	HOH	0	0.022	0.005	39.583	0.000	0.000	0.000	0.000	0.000	0.000
356	A	573	HOH	0	-0.006	-0.003	47.648	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	575	HOH	0	0.011	-0.006	12.326	-0.047	-0.047	0.000	0.000	0.000	0.000
358	A	576	HOH	0	-0.047	-0.037	23.220	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	577	HOH	0	0.003	-0.014	45.694	0.002	0.002	0.000	0.000	0.000	0.000
360	A	578	HOH	0	0.037	0.028	34.983	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	580	HOH	0	-0.019	-0.019	41.627	0.002	0.002	0.000	0.000	0.000	0.000
362	A	581	HOH	0	0.008	0.001	22.444	0.007	0.007	0.000	0.000	0.000	0.000
363	A	583	HOH	0	-0.025	-0.019	39.590	0.002	0.002	0.000	0.000	0.000	0.000
364	A	586	HOH	0	-0.009	-0.018	20.574	0.021	0.021	0.000	0.000	0.000	0.000
365	A	588	HOH	0	0.001	-0.004	17.990	0.020	0.020	0.000	0.000	0.000	0.000
366	A	590	HOH	0	-0.016	-0.016	1.883	-10.161	-12.387	7.007	-2.673	-2.108	0.022
367	A	591	HOH	0	-0.014	-0.011	17.768	-0.023	-0.023	0.000	0.000	0.000	0.000
368	A	592	HOH	0	-0.026	-0.023	35.008	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	593	HOH	0	-0.014	-0.009	10.494	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	594	HOH	0	-0.009	-0.012	47.445	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	595	HOH	0	0.005	-0.004	23.753	0.011	0.011	0.000	0.000	0.000	0.000
372	A	597	HOH	0	-0.033	-0.025	6.951	0.327	0.327	0.000	0.000	0.000	0.000
373	A	598	HOH	0	-0.027	-0.031	27.290	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	600	HOH	0	0.003	-0.002	21.527	-0.011	-0.011	0.000	0.000	0.000	0.000

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