FMO DATABASE

FMODB ID: 597KZ

Calculation Name: 7LKD-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7LKD

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-05-07

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	345
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4493058.102609
FMO2-HF: Nuclear repulsion	4368404.439591
FMO2-HF: Total energy	-124653.663018
FMO2-MP2: Total energy	-125004.496263

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.15	-1.143	1.014	-2.355	-2.667	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : 0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	PHE	0	0.008	-0.004	3.767	-2.798	-0.448	-0.015	-1.274	-1.062	0.007
4	B	4	ARG	1	0.883	0.926	6.548	1.513	1.513	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.825	0.912	9.586	0.356	0.356	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.046	-0.014	8.218	0.055	0.055	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.031	0.015	13.068	0.071	0.071	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.009	-0.010	15.440	-0.072	-0.072	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.018	0.003	15.916	0.023	0.023	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.021	-0.007	18.423	0.023	0.023	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.029	0.029	21.779	0.029	0.029	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.854	0.917	21.238	0.302	0.302	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.058	0.037	24.945	0.022	0.022	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.853	-0.912	23.580	-0.274	-0.274	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.082	-0.027	27.848	0.015	0.015	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.023	-0.014	29.870	0.015	0.015	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.063	0.015	29.890	0.006	0.006	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.007	0.007	32.766	0.003	0.003	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.027	-0.018	36.372	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.007	-0.005	38.673	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.013	-0.017	41.412	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.061	-0.018	44.431	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.014	0.011	47.273	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.024	-0.026	47.810	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.019	0.011	43.089	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.001	0.008	40.085	0.001	0.001	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.038	-0.011	37.829	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.043	-0.026	34.182	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.027	0.006	36.169	0.005	0.005	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.014	-0.014	30.819	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.028	-0.021	34.675	0.006	0.006	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.002	0.000	31.823	-0.009	-0.009	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.784	-0.887	35.923	-0.101	-0.101	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.819	-0.885	38.627	-0.084	-0.084	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.014	-0.001	39.915	0.006	0.006	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.006	0.002	38.311	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.017	0.000	36.262	0.008	0.008	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.025	0.011	37.068	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.026	0.017	36.793	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.873	0.899	39.401	0.074	0.074	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.073	-0.056	38.946	0.006	0.006	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.033	0.016	42.061	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.061	-0.038	43.745	0.003	0.003	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.078	-0.025	46.050	0.005	0.005	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.000	-0.019	46.929	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.031	-0.015	46.303	0.000	0.000	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.939	-0.961	48.016	-0.049	-0.049	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.774	-0.873	49.613	-0.057	-0.057	0.000	0.000	0.000	0.000
49	B	49	MET	0	0.012	0.006	42.832	0.001	0.001	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.001	0.023	47.151	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.088	-0.053	49.347	0.001	0.001	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.000	0.036	47.079	0.002	0.002	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.001	0.007	50.374	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.046	-0.037	44.849	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.910	-0.949	49.941	-0.054	-0.054	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.844	-0.909	52.360	-0.045	-0.045	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.073	-0.044	50.215	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.007	-0.014	48.576	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.008	0.017	51.631	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.803	0.895	54.955	0.049	0.049	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.838	0.947	50.088	0.062	0.062	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.049	0.013	53.490	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.067	0.036	50.591	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.004	-0.004	50.273	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.045	-0.017	51.566	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.034	0.020	45.871	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.018	-0.022	46.120	0.001	0.001	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.041	0.024	41.020	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.011	-0.012	40.890	0.006	0.006	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.064	0.042	37.646	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.005	0.003	36.817	0.002	0.002	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.019	-0.027	37.562	0.002	0.002	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.027	0.001	40.680	0.006	0.006	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.018	0.010	41.932	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.001	0.007	39.837	0.002	0.002	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.884	0.959	44.417	0.074	0.074	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.004	-0.002	45.565	0.000	0.000	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.035	-0.031	47.864	0.004	0.004	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.009	-0.007	48.705	0.003	0.003	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.037	-0.022	47.134	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.025	0.003	46.248	0.003	0.003	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.017	0.029	45.183	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.032	0.023	40.659	0.002	0.002	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.033	-0.012	41.085	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.021	0.002	39.971	0.004	0.004	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.001	0.009	37.273	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.019	-0.010	40.646	0.006	0.006	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.856	0.929	40.186	0.081	0.081	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.004	-0.012	42.433	0.006	0.006	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.821	0.905	43.251	0.074	0.074	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.030	-0.036	41.958	0.003	0.003	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.851	-0.937	45.204	-0.076	-0.076	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.063	-0.016	41.435	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.012	-0.011	40.037	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.017	-0.021	33.699	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.003	0.010	36.258	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.902	0.954	31.174	0.157	0.157	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.029	0.021	31.255	-0.012	-0.012	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.028	0.001	27.961	0.002	0.002	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.871	0.871	28.531	0.147	0.147	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.034	-0.031	28.451	-0.015	-0.015	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.854	0.857	25.928	0.179	0.179	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.043	-0.003	29.956	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.030	0.007	26.918	0.006	0.006	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.813	0.894	30.216	0.091	0.091	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.033	-0.009	25.314	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.024	0.000	26.898	0.016	0.016	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.032	0.016	26.517	-0.014	-0.014	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.027	0.002	23.835	0.005	0.005	0.000	0.000	0.000	0.000
110	B	110	GLN	0	0.010	0.023	21.821	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.028	-0.029	17.611	0.011	0.011	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.030	-0.011	20.716	0.010	0.010	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.035	0.031	18.727	-0.034	-0.034	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.005	0.010	20.952	0.031	0.031	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.006	0.013	23.217	-0.026	-0.026	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.036	0.038	25.375	0.023	0.023	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.038	-0.007	27.712	-0.010	-0.010	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.068	0.030	30.039	0.012	0.012	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.018	-0.013	33.929	0.000	0.000	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.043	0.022	34.695	0.003	0.003	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.085	-0.019	32.073	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.013	-0.030	26.885	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.045	-0.009	27.753	0.004	0.004	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.015	-0.002	23.662	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.025	-0.013	19.124	0.017	0.017	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.021	-0.012	19.021	-0.031	-0.031	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.008	0.004	16.126	0.030	0.030	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.022	0.002	18.858	0.018	0.018	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.031	0.012	20.768	-0.014	-0.014	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.007	0.024	22.376	0.014	0.014	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.730	0.846	23.117	0.139	0.139	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.042	0.018	26.345	0.002	0.002	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.062	-0.004	29.292	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.028	-0.001	30.542	0.004	0.004	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.008	0.008	30.697	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	136	ILE	0	-0.010	-0.007	26.212	-0.008	-0.008	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.872	0.945	25.183	0.138	0.138	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.035	0.018	24.931	-0.020	-0.020	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.040	-0.027	26.030	0.012	0.012	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.014	-0.017	27.744	-0.012	-0.012	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.062	0.044	30.960	0.011	0.011	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.018	0.006	33.901	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.081	0.042	36.701	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	144	SER	0	-0.046	-0.032	31.657	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	145	CYS	0	-0.049	-0.013	33.003	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.052	0.007	34.622	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.052	-0.024	29.165	-0.007	-0.007	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.009	-0.001	27.842	0.007	0.007	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.029	-0.031	25.353	-0.019	-0.019	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.032	-0.034	21.448	0.018	0.018	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.027	-0.006	20.143	-0.053	-0.053	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.060	-0.020	19.737	0.024	0.024	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.932	-0.959	19.569	-0.226	-0.226	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.018	0.004	19.682	0.029	0.029	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.882	-0.954	20.980	-0.194	-0.194	0.000	0.000	0.000	0.000
156	B	156	CYM	-1	-0.795	-0.752	24.199	-0.151	-0.151	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.004	-0.013	24.196	-0.021	-0.021	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.020	-0.010	24.775	0.025	0.025	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.073	0.032	25.723	-0.018	-0.018	0.000	0.000	0.000	0.000
160	B	160	CYS	0	-0.001	0.013	25.875	0.003	0.003	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.020	0.022	27.760	0.011	0.011	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.025	0.036	29.622	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.033	0.012	30.844	0.005	0.005	0.000	0.000	0.000	0.000
164	B	164	HIS	0	0.002	0.010	32.622	0.008	0.008	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.023	0.009	35.306	0.006	0.006	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.858	-0.908	33.791	-0.121	-0.121	0.000	0.000	0.000	0.000
167	B	167	LEU	0	0.025	0.020	35.617	0.008	0.008	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.015	-0.005	37.234	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.033	-0.024	35.847	0.001	0.001	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.018	0.018	34.249	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.038	-0.001	30.771	-0.009	-0.009	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.033	-0.027	29.940	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.036	0.015	31.782	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.025	-0.006	33.059	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.023	0.005	33.912	0.005	0.005	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.749	-0.847	32.303	-0.111	-0.111	0.000	0.000	0.000	0.000
177	B	177	LEU	0	0.005	-0.001	31.012	0.004	0.004	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.936	-0.940	34.597	-0.086	-0.086	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.013	0.007	36.821	0.006	0.006	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.000	-0.014	37.228	0.010	0.010	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.034	0.001	36.106	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.068	-0.016	30.161	0.005	0.005	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.049	0.016	34.199	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.063	-0.018	35.961	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.014	0.000	34.350	0.004	0.004	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.049	0.019	39.582	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.688	-0.781	40.890	-0.078	-0.078	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.888	0.945	42.227	0.056	0.056	0.000	0.000	0.000	0.000
189	B	189	GLN	0	-0.004	-0.002	43.623	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.006	-0.016	44.151	0.005	0.005	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.015	-0.007	43.549	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.013	0.009	40.659	0.001	0.001	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.005	0.000	40.193	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.013	0.017	34.825	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.015	-0.011	36.589	0.004	0.004	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.001	-0.010	33.449	-0.005	-0.005	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.779	-0.876	28.638	-0.108	-0.108	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.024	-0.040	29.023	0.005	0.005	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.017	-0.011	22.814	-0.013	-0.013	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.027	-0.008	22.209	0.012	0.012	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.015	-0.030	21.605	-0.011	-0.011	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.030	0.008	20.400	0.004	0.004	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.007	0.001	18.189	0.003	0.003	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.005	0.021	16.735	-0.020	-0.020	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.008	-0.010	16.325	0.012	0.012	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.021	0.024	14.808	0.022	0.022	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.015	-0.008	12.097	0.019	0.019	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.017	0.011	11.560	0.016	0.016	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.010	-0.034	11.812	0.062	0.062	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.018	0.011	8.504	0.068	0.068	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.006	-0.010	7.088	0.007	0.007	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.025	-0.004	7.974	0.253	0.253	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.043	-0.015	5.006	0.259	0.259	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.050	-0.039	2.527	-2.980	-1.299	1.030	-1.076	-1.635	-0.016
215	B	215	GLY	0	0.003	0.012	4.514	0.926	0.902	-0.001	-0.005	0.030	0.000
216	B	216	ASP	-1	-0.865	-0.942	7.498	0.352	0.352	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.954	0.959	10.180	-0.872	-0.872	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.064	-0.039	12.988	-0.068	-0.068	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.015	0.006	12.576	-0.028	-0.028	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.019	0.002	13.948	-0.026	-0.026	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.010	-0.004	17.811	0.011	0.011	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.793	0.846	19.502	-0.191	-0.191	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.038	0.001	23.270	-0.010	-0.010	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.034	0.008	24.177	0.000	0.000	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.009	-0.007	25.744	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.013	0.015	28.115	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.086	0.031	27.281	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.006	-0.005	29.568	-0.007	-0.007	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.839	-0.918	31.563	0.037	0.037	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.041	0.020	24.265	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.047	0.017	28.944	-0.005	-0.005	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.018	-0.003	30.522	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.027	-0.008	28.794	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	234	ALA	0	-0.007	-0.009	27.815	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.001	-0.010	28.942	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.900	0.977	32.155	-0.012	-0.012	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.048	-0.035	28.130	0.002	0.002	0.000	0.000	0.000	0.000
238	B	238	ASN	0	0.003	0.011	28.857	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.012	-0.004	22.222	-0.010	-0.010	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.839	-0.868	26.558	-0.060	-0.060	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.013	0.004	27.433	0.005	0.005	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.011	-0.002	23.264	-0.008	-0.008	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.039	0.002	27.207	0.008	0.008	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.013	-0.015	26.988	0.004	0.004	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.842	-0.909	26.971	-0.041	-0.041	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.004	0.000	23.689	0.001	0.001	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.029	-0.017	22.621	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.857	-0.923	22.620	-0.008	-0.008	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.022	-0.009	19.672	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.040	-0.019	17.349	-0.013	-0.013	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.021	0.025	18.151	0.018	0.018	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.001	-0.015	16.215	0.025	0.025	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.023	0.020	11.875	0.023	0.023	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.047	-0.026	14.346	0.049	0.049	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.026	-0.018	16.884	0.034	0.034	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.039	-0.016	9.247	-0.035	-0.035	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.028	-0.041	10.874	0.062	0.062	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.000	0.022	13.348	0.040	0.040	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.012	0.010	14.090	-0.004	-0.004	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.049	0.049	17.626	-0.029	-0.029	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.088	0.039	19.815	0.005	0.005	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.004	-0.014	20.941	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.832	-0.880	19.976	0.166	0.166	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.063	0.045	14.267	0.010	0.010	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.073	-0.035	19.364	-0.011	-0.011	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.010	-0.001	22.499	-0.007	-0.007	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.036	0.020	19.162	0.009	0.009	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.018	-0.007	19.995	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.834	0.900	21.465	-0.055	-0.055	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.866	-0.928	23.186	0.123	0.123	0.000	0.000	0.000	0.000
271	B	271	LEU	0	0.004	0.003	18.081	-0.003	-0.003	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.056	-0.017	22.741	-0.008	-0.008	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.074	-0.036	25.460	0.001	0.001	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.069	-0.041	25.724	0.004	0.004	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.015	0.024	24.639	0.003	0.003	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.017	-0.006	17.325	0.006	0.006	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.028	-0.025	21.271	0.013	0.013	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.006	0.011	22.570	0.013	0.013	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.910	0.985	16.350	-0.274	-0.274	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.008	-0.017	15.167	-0.008	-0.008	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.007	0.008	12.282	0.065	0.065	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.011	0.012	6.788	-0.089	-0.089	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.016	0.000	10.352	-0.139	-0.139	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.018	0.002	12.923	-0.051	-0.051	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.032	-0.005	15.650	0.050	0.050	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.033	-0.009	18.479	0.010	0.010	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.018	0.003	17.677	-0.007	-0.007	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.789	-0.891	15.384	-0.302	-0.302	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.729	-0.823	17.372	-0.136	-0.136	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.794	-0.878	17.885	-0.252	-0.252	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.021	-0.001	11.634	-0.053	-0.053	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.005	0.006	15.583	0.043	0.043	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.046	-0.004	15.026	-0.045	-0.045	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.020	0.008	14.478	-0.018	-0.018	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.684	-0.770	13.248	-0.436	-0.436	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.007	0.010	9.706	-0.136	-0.136	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.034	0.023	9.370	-0.110	-0.110	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.886	0.936	10.233	0.459	0.459	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.031	-0.038	6.519	-0.422	-0.422	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.080	-0.047	5.556	-0.440	-0.440	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.028	-0.011	6.635	0.265	0.265	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.028	0.000	8.612	0.086	0.086	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.061	-0.026	9.310	0.082	0.082	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.005	-0.001	12.821	-0.082	-0.082	0.000	0.000	0.000	0.000
305	B	305	PHE	-1	-0.930	-0.960	14.592	-0.288	-0.288	0.000	0.000	0.000	0.000
306	B	401	HOH	0	-0.023	-0.026	17.995	-0.021	-0.021	0.000	0.000	0.000	0.000
307	B	405	HOH	0	0.023	0.002	37.924	0.002	0.002	0.000	0.000	0.000	0.000
308	B	407	HOH	0	-0.012	-0.030	28.527	0.002	0.002	0.000	0.000	0.000	0.000
309	B	408	HOH	0	-0.017	-0.017	41.287	0.000	0.000	0.000	0.000	0.000	0.000
310	B	412	HOH	0	-0.010	-0.025	24.849	-0.002	-0.002	0.000	0.000	0.000	0.000
311	B	413	HOH	0	-0.060	-0.054	28.823	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	415	HOH	0	-0.025	-0.025	31.326	0.002	0.002	0.000	0.000	0.000	0.000
313	B	417	HOH	0	-0.034	-0.035	23.533	0.008	0.008	0.000	0.000	0.000	0.000
314	B	418	HOH	0	-0.006	-0.008	17.308	0.019	0.019	0.000	0.000	0.000	0.000
315	B	420	HOH	0	-0.026	-0.024	34.987	0.003	0.003	0.000	0.000	0.000	0.000
316	B	421	HOH	0	-0.001	-0.018	31.481	-0.001	-0.001	0.000	0.000	0.000	0.000
317	B	427	HOH	0	-0.009	-0.047	42.608	0.001	0.001	0.000	0.000	0.000	0.000
318	B	429	HOH	0	-0.019	-0.031	32.742	-0.002	-0.002	0.000	0.000	0.000	0.000
319	B	430	HOH	0	0.006	0.005	41.355	0.000	0.000	0.000	0.000	0.000	0.000
320	B	431	HOH	0	0.007	0.000	40.799	-0.002	-0.002	0.000	0.000	0.000	0.000
321	B	432	HOH	0	-0.022	-0.042	16.252	-0.019	-0.019	0.000	0.000	0.000	0.000
322	B	434	HOH	0	-0.053	-0.044	39.384	0.001	0.001	0.000	0.000	0.000	0.000
323	B	437	HOH	0	-0.029	-0.040	15.588	-0.029	-0.029	0.000	0.000	0.000	0.000
324	B	443	HOH	0	-0.042	-0.044	40.240	0.000	0.000	0.000	0.000	0.000	0.000
325	B	444	HOH	0	0.000	-0.005	53.058	0.000	0.000	0.000	0.000	0.000	0.000
326	B	448	HOH	0	0.031	0.018	32.257	-0.003	-0.003	0.000	0.000	0.000	0.000
327	B	450	HOH	0	-0.058	-0.048	20.951	0.004	0.004	0.000	0.000	0.000	0.000
328	B	451	HOH	0	-0.013	-0.021	21.177	0.015	0.015	0.000	0.000	0.000	0.000
329	B	452	HOH	0	-0.016	-0.011	23.048	0.001	0.001	0.000	0.000	0.000	0.000
330	B	453	HOH	0	-0.019	-0.019	38.895	-0.001	-0.001	0.000	0.000	0.000	0.000
331	B	454	HOH	0	0.033	0.025	13.387	-0.002	-0.002	0.000	0.000	0.000	0.000
332	B	457	HOH	0	-0.009	-0.007	11.779	-0.024	-0.024	0.000	0.000	0.000	0.000
333	B	458	HOH	0	-0.022	-0.015	29.983	0.003	0.003	0.000	0.000	0.000	0.000
334	B	460	HOH	0	-0.031	-0.032	30.136	-0.003	-0.003	0.000	0.000	0.000	0.000
335	B	462	HOH	0	-0.023	-0.023	11.770	-0.045	-0.045	0.000	0.000	0.000	0.000
336	B	463	HOH	0	0.013	0.003	25.079	-0.004	-0.004	0.000	0.000	0.000	0.000
337	B	465	HOH	0	-0.034	-0.029	22.961	0.004	0.004	0.000	0.000	0.000	0.000
338	B	474	HOH	0	0.029	0.019	34.268	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	478	HOH	0	0.005	0.002	13.485	-0.051	-0.051	0.000	0.000	0.000	0.000
340	B	481	HOH	0	-0.010	-0.008	33.097	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	484	HOH	0	0.001	-0.004	18.136	0.013	0.013	0.000	0.000	0.000	0.000
342	B	485	HOH	0	-0.012	-0.020	19.825	0.013	0.013	0.000	0.000	0.000	0.000
343	B	488	HOH	0	0.008	0.006	16.038	0.023	0.023	0.000	0.000	0.000	0.000
344	B	497	HOH	0	0.054	0.033	13.255	-0.059	-0.059	0.000	0.000	0.000	0.000
345	B	498	HOH	0	-0.016	-0.019	34.244	-0.004	-0.004	0.000	0.000	0.000	0.000

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