FMO DATABASE

FMODB ID: Q8GRY

Calculation Name: 6M03-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6M03

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

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	344
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4479511.985428
FMO2-HF: Nuclear repulsion	4354556.562627
FMO2-HF: Total energy	-124955.422801
FMO2-MP2: Total energy	-125306.941058

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.
-10.382	-6.459	3.393	-3.621	-3.695	-0.013

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 : 0.000 / 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	0.002	-0.001	3.793	-3.882	-1.057	-0.013	-1.634	-1.178	0.009
4	A	4	ARG	1	0.930	0.945	6.736	1.544	1.544	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.888	0.950	9.932	0.356	0.356	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.025	0.000	8.248	0.074	0.074	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.020	0.021	13.434	0.065	0.065	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.008	15.523	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.002	16.084	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.000	-0.029	18.629	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.050	0.041	22.160	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.832	0.885	21.802	0.351	0.351	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.012	0.010	25.022	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.846	-0.914	23.935	-0.283	-0.283	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.082	-0.032	28.066	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.030	-0.017	30.262	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.025	0.043	30.175	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	-0.003	33.011	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.012	0.001	36.684	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	-0.011	39.042	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.012	-0.012	41.798	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.061	-0.024	44.796	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.019	0.015	47.718	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.006	-0.012	48.903	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.046	-0.003	43.626	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.025	0.017	40.413	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.057	-0.020	38.335	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.032	-0.020	34.355	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	0.005	36.358	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.015	0.000	31.371	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.016	34.858	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.011	0.006	31.954	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.737	-0.843	36.071	-0.122	-0.122	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.862	-0.911	38.667	-0.095	-0.095	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.002	0.003	40.145	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.004	38.724	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.031	-0.018	36.746	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.010	-0.002	37.621	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.025	0.008	37.513	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.900	0.925	40.158	0.090	0.090	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.015	-0.014	39.169	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.000	-0.001	42.667	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.031	-0.019	44.357	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.082	-0.026	46.799	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.024	-0.005	47.980	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.012	-0.022	47.624	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.935	-0.961	48.986	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.756	-0.861	50.537	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.023	-0.006	43.461	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.004	0.020	47.626	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.065	-0.041	49.897	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.006	0.032	47.696	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.004	0.008	50.807	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.062	-0.024	45.399	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.865	-0.937	50.556	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.804	-0.894	53.172	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.074	-0.043	51.031	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.037	-0.023	49.284	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.026	0.029	52.371	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.760	0.879	55.760	0.057	0.057	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.875	0.959	50.817	0.070	0.070	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.019	-0.003	54.040	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.025	0.012	51.113	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.009	0.000	50.636	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.030	-0.012	51.831	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.019	0.013	46.320	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.019	-0.006	46.699	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.015	0.003	41.099	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.073	-0.047	40.953	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.054	0.030	37.747	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.006	37.145	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.013	-0.010	37.881	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	0.003	40.531	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.035	0.024	42.544	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.012	40.458	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.926	0.983	45.113	0.075	0.075	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.016	45.966	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.064	-0.045	48.397	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	-0.004	49.157	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.024	0.000	47.673	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.005	46.615	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.007	0.014	45.934	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.004	0.015	41.057	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.011	0.005	41.630	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.026	-0.006	40.592	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.042	-0.017	38.455	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.003	-0.004	41.393	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.868	0.936	40.659	0.102	0.102	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.011	42.905	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.864	0.932	43.539	0.084	0.084	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.010	-0.014	42.174	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.858	-0.952	45.445	-0.083	-0.083	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.012	43.182	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.027	-0.002	40.180	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.028	-0.008	34.014	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.013	0.010	36.655	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.892	0.947	31.571	0.163	0.163	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.001	0.000	31.532	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.036	-0.006	28.073	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.899	0.929	27.705	0.200	0.200	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.071	-0.050	28.549	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.909	0.918	27.109	0.217	0.217	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.002	0.007	30.454	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.009	27.474	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.797	0.876	30.698	0.127	0.127	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.045	-0.013	25.594	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.021	-0.008	27.155	0.021	0.021	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.007	-0.004	26.711	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.043	0.010	24.006	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.007	0.009	22.055	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.062	-0.053	17.920	0.020	0.020	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.002	0.001	20.990	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.011	0.018	19.182	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.013	21.408	0.033	0.033	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.016	0.011	23.567	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.050	0.048	25.625	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.034	0.010	27.935	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.045	0.016	30.279	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.009	-0.005	34.176	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.040	0.022	34.981	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.053	-0.010	32.603	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.009	-0.035	27.326	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.071	-0.041	27.911	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.007	23.931	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.005	-0.004	19.353	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.005	0.011	19.390	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.007	0.000	16.567	0.036	0.036	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.007	0.007	19.243	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.039	0.014	20.948	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.023	0.021	22.711	0.025	0.025	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.733	0.836	22.860	0.188	0.188	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.059	0.031	26.329	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.074	-0.011	29.368	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.021	-0.014	30.725	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.018	0.011	30.654	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.005	26.358	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.894	0.944	25.139	0.179	0.179	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.018	0.011	25.007	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.023	-0.014	26.276	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.029	-0.023	27.935	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.080	0.056	31.249	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.024	0.007	34.185	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.059	0.026	36.812	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.032	-0.019	32.094	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.041	0.010	33.428	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.038	0.011	35.078	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.045	-0.014	29.593	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.015	-0.019	28.198	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.026	-0.017	25.771	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.028	21.582	0.021	0.021	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.001	-0.032	20.669	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.063	-0.019	19.560	0.036	0.036	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.944	-0.966	19.847	-0.311	-0.311	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.051	0.013	19.906	0.036	0.036	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.819	-0.918	20.952	-0.221	-0.221	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.030	0.038	24.320	0.022	0.022	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.001	24.508	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.009	0.001	25.280	0.032	0.032	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.071	0.030	26.332	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.008	0.018	26.485	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.004	0.028	28.270	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.044	0.038	30.137	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.024	31.298	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.795	0.882	33.190	0.134	0.134	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.009	0.008	35.750	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.890	-0.920	33.866	-0.136	-0.136	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.001	0.014	35.821	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.045	0.012	37.285	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.020	-0.019	35.092	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.024	34.050	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	-0.009	30.182	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.025	-0.031	30.052	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.031	0.007	31.953	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	-0.005	33.436	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.062	-0.018	34.305	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.727	-0.844	32.878	-0.144	-0.144	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.016	31.602	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.868	-0.901	35.157	-0.108	-0.108	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.004	0.009	37.461	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.037	-0.035	37.657	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.038	-0.001	36.482	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.016	30.636	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.070	0.032	34.455	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.041	-0.006	36.227	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.026	0.001	34.566	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.042	0.028	39.880	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.744	-0.838	41.373	-0.095	-0.095	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.879	0.935	42.780	0.070	0.070	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.020	-0.007	42.027	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.006	-0.007	44.570	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.007	0.004	43.998	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.027	0.027	40.827	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.021	0.006	39.183	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.002	0.005	34.661	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.002	0.002	36.439	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.023	-0.001	32.584	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.791	-0.859	28.295	-0.151	-0.151	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.009	0.008	28.750	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.027	-0.017	22.473	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.026	0.000	22.003	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.038	-0.014	21.344	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.032	0.012	20.044	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.028	0.013	17.943	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.004	0.021	16.419	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.012	-0.009	15.972	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.019	14.558	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.029	-0.019	11.939	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.013	0.004	11.158	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.025	11.329	0.040	0.040	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.019	8.154	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	-0.010	6.599	-0.268	-0.268	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.030	-0.013	7.303	0.251	0.251	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.034	-0.015	4.754	0.236	0.275	0.000	-0.003	-0.037	0.000
214	A	214	ASN	0	-0.055	-0.034	2.134	-7.679	-6.694	3.406	-1.984	-2.407	-0.022
215	A	215	GLY	0	0.027	0.026	3.776	2.301	2.375	0.000	0.000	-0.073	0.000
216	A	216	ASP	-1	-0.838	-0.909	6.684	0.689	0.689	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.893	0.921	9.274	-0.960	-0.960	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.080	-0.049	12.078	-0.068	-0.068	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.011	11.820	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.013	0.026	13.375	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.025	0.022	17.131	0.026	0.026	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.855	0.906	19.664	-0.173	-0.173	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.032	-0.004	23.570	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.034	-0.013	23.636	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.025	25.310	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.007	0.003	27.705	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.081	0.035	27.063	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.001	-0.007	29.290	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.883	-0.935	30.443	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.028	0.013	23.255	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.037	0.007	28.425	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.042	-0.008	30.242	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.025	-0.015	27.729	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.002	0.001	27.390	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.003	28.644	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.898	0.966	31.955	0.015	0.015	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.010	-0.005	27.563	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.026	-0.002	28.262	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.034	0.006	21.180	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.931	-0.948	25.391	-0.149	-0.149	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.011	0.000	27.242	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.006	-0.010	23.081	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.025	-0.012	26.960	0.012	0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.003	-0.031	26.677	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.858	-0.921	26.789	-0.110	-0.110	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.017	0.017	23.231	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.031	-0.012	22.222	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.834	-0.912	22.224	-0.100	-0.100	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.074	-0.037	19.789	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.044	-0.027	17.039	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.027	0.024	17.723	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.009	-0.009	16.177	0.016	0.016	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.044	0.023	11.501	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.062	-0.029	13.981	0.035	0.035	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.020	-0.017	16.632	0.039	0.039	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.016	9.010	-0.023	-0.023	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.046	-0.054	10.443	0.064	0.064	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.019	12.942	0.065	0.065	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.023	-0.001	13.735	0.023	0.023	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.065	0.063	17.242	-0.040	-0.040	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.064	0.019	19.435	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.016	0.004	20.609	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.781	-0.876	20.147	0.036	0.036	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.011	13.732	0.026	0.026	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.060	-0.028	18.940	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.024	0.016	22.055	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.032	-0.022	18.557	0.017	0.017	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.003	0.002	19.304	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.855	0.920	20.793	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.822	-0.920	23.003	0.037	0.037	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.017	0.001	17.377	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.032	-0.015	22.063	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.077	-0.014	24.730	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.079	-0.045	25.195	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.024	23.975	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.014	-0.014	16.822	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.072	-0.041	20.790	0.022	0.022	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.025	0.018	22.107	0.014	0.014	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.905	0.975	15.681	-0.280	-0.280	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.002	-0.012	14.402	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.026	-0.002	11.649	0.086	0.086	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.018	0.014	6.326	-0.105	-0.105	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.025	-0.001	9.885	-0.147	-0.147	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	-0.016	12.413	-0.039	-0.039	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.012	-0.008	15.328	0.050	0.050	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.014	-0.009	17.765	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.003	-0.006	17.167	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.804	-0.830	14.360	-0.279	-0.279	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.731	-0.827	17.003	-0.222	-0.222	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.813	-0.887	17.834	-0.292	-0.292	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.024	-0.012	12.111	-0.069	-0.069	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.013	0.010	15.718	0.039	0.039	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.064	0.004	15.038	-0.081	-0.081	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.030	0.018	14.415	-0.057	-0.057	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.728	-0.812	13.507	-0.621	-0.621	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.010	0.006	9.794	-0.193	-0.193	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.049	0.023	9.504	-0.213	-0.213	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.838	0.917	10.316	0.708	0.708	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.024	-0.031	7.128	-0.351	-0.351	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.043	-0.013	5.448	-0.878	-0.878	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.066	-0.037	6.518	0.391	0.391	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.028	0.009	8.170	0.137	0.137	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.012	0.000	8.845	0.174	0.174	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.027	-0.017	12.455	-0.082	-0.082	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.030	-0.040	14.469	0.041	0.041	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.799	-0.858	17.993	-0.361	-0.361	0.000	0.000	0.000	0.000
307	A	401	HOH	0	0.002	-0.026	17.314	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	405	HOH	0	-0.029	-0.050	28.796	0.000	0.000	0.000	0.000	0.000	0.000
309	A	408	HOH	0	-0.007	-0.015	46.940	0.000	0.000	0.000	0.000	0.000	0.000
310	A	410	HOH	0	-0.024	-0.023	35.016	0.003	0.003	0.000	0.000	0.000	0.000
311	A	412	HOH	0	-0.007	-0.024	38.493	0.002	0.002	0.000	0.000	0.000	0.000
312	A	414	HOH	0	-0.022	-0.023	38.249	0.001	0.001	0.000	0.000	0.000	0.000
313	A	416	HOH	0	0.021	-0.001	41.513	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	417	HOH	0	-0.023	-0.033	32.935	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	418	HOH	0	0.010	-0.009	25.414	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	419	HOH	0	-0.019	-0.017	15.689	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	420	HOH	0	-0.027	-0.020	39.777	0.002	0.002	0.000	0.000	0.000	0.000
318	A	422	HOH	0	0.001	-0.010	22.646	0.006	0.006	0.000	0.000	0.000	0.000
319	A	423	HOH	0	-0.039	-0.038	41.931	0.001	0.001	0.000	0.000	0.000	0.000
320	A	425	HOH	0	-0.023	-0.035	43.315	0.002	0.002	0.000	0.000	0.000	0.000
321	A	428	HOH	0	-0.002	0.001	17.544	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	429	HOH	0	-0.039	-0.041	53.396	0.001	0.001	0.000	0.000	0.000	0.000
323	A	430	HOH	0	-0.021	-0.042	16.043	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	431	HOH	0	-0.023	-0.027	31.669	0.005	0.005	0.000	0.000	0.000	0.000
325	A	433	HOH	0	-0.040	-0.041	23.859	0.008	0.008	0.000	0.000	0.000	0.000
326	A	434	HOH	0	-0.030	-0.026	20.720	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	435	HOH	0	0.005	-0.004	41.112	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	436	HOH	0	-0.020	-0.029	15.953	-0.027	-0.027	0.000	0.000	0.000	0.000
329	A	441	HOH	0	0.006	-0.001	19.771	0.014	0.014	0.000	0.000	0.000	0.000
330	A	444	HOH	0	-0.005	-0.007	11.470	-0.046	-0.046	0.000	0.000	0.000	0.000
331	A	445	HOH	0	-0.015	-0.009	13.828	-0.050	-0.050	0.000	0.000	0.000	0.000
332	A	448	HOH	0	-0.009	-0.011	45.669	0.000	0.000	0.000	0.000	0.000	0.000
333	A	452	HOH	0	-0.007	-0.014	38.888	0.000	0.000	0.000	0.000	0.000	0.000
334	A	453	HOH	0	0.032	0.018	32.786	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	455	HOH	0	-0.020	-0.025	53.829	0.000	0.000	0.000	0.000	0.000	0.000
336	A	458	HOH	0	-0.029	-0.034	30.027	0.005	0.005	0.000	0.000	0.000	0.000
337	A	462	HOH	0	-0.026	-0.021	16.252	0.024	0.024	0.000	0.000	0.000	0.000
338	A	465	HOH	0	0.033	-0.004	38.472	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	469	HOH	0	0.035	0.024	33.631	0.000	0.000	0.000	0.000	0.000	0.000
340	A	471	HOH	0	-0.018	-0.018	17.941	0.015	0.015	0.000	0.000	0.000	0.000
341	A	473	HOH	0	0.028	0.018	55.319	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	475	HOH	0	-0.018	-0.017	17.303	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	482	HOH	0	-0.013	-0.015	23.874	0.005	0.005	0.000	0.000	0.000	0.000
344	A	486	HOH	0	-0.003	-0.002	42.287	0.000	0.000	0.000	0.000	0.000	0.000

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