FMO DATABASE

FMODB ID: V2M71

Calculation Name: 7LKD-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7LKD

Chain ID: A

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	336
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4437049.009214
FMO2-HF: Nuclear repulsion	4313078.842133
FMO2-HF: Total energy	-123970.167081
FMO2-MP2: Total energy	-124319.209759

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.
-3.407	0.179	0.196	-1.951	-1.831	-0.002

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 : -0.006 / 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	0.009	-0.004	3.779	-2.898	-0.680	-0.009	-1.196	-1.012	0.006
4	A	4	ARG	1	0.914	0.943	6.536	1.485	1.485	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.840	0.922	9.560	0.307	0.307	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.039	-0.009	8.162	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.016	0.011	12.853	0.078	0.078	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.011	15.259	-0.073	-0.073	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.024	0.005	15.748	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.006	18.250	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.025	0.031	21.607	0.029	0.029	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.851	0.916	21.095	0.300	0.300	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.054	0.035	24.763	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.847	-0.913	23.440	-0.269	-0.269	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.077	-0.021	27.675	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.026	-0.010	29.727	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.064	0.012	29.627	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	-0.001	32.520	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.028	-0.016	36.149	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.006	-0.008	38.470	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.021	0.013	41.284	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.041	-0.002	44.280	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.000	0.009	47.233	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.018	-0.025	47.850	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.028	0.003	43.082	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.011	-0.007	39.867	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.072	-0.034	37.755	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.025	-0.016	34.017	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.017	-0.005	36.042	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.008	30.753	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.014	-0.011	34.581	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.008	31.719	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.754	-0.860	35.779	-0.098	-0.098	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.889	-0.919	38.328	-0.081	-0.081	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.007	0.002	39.763	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.005	38.246	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.046	-0.027	36.216	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.024	0.012	37.025	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.019	0.016	36.733	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.857	0.904	39.390	0.068	0.068	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.029	-0.025	38.511	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.017	0.004	42.054	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.050	-0.029	43.620	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.077	-0.024	45.853	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.002	-0.025	46.736	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.024	-0.011	46.594	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.880	-0.953	47.601	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.816	-0.870	49.300	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.022	-0.009	42.675	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.007	0.023	46.896	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.090	-0.063	49.074	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.041	46.806	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.019	0.009	50.122	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.036	-0.035	44.661	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.901	-0.940	49.818	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.803	-0.897	52.321	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.054	-0.039	50.191	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	-0.017	48.400	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.009	0.027	51.646	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.790	0.890	54.949	0.046	0.046	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.847	0.955	50.036	0.059	0.059	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.038	0.011	53.369	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.018	0.010	50.592	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.050	0.017	50.166	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.050	-0.017	51.472	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.011	0.000	46.154	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.004	0.011	45.885	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.036	0.023	40.763	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.013	-0.009	40.487	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.038	37.178	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.017	36.476	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.007	-0.017	37.133	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.031	0.000	39.931	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.014	-0.010	41.668	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.001	0.007	39.714	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.855	0.926	44.299	0.068	0.068	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.015	45.522	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.061	-0.049	47.806	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.006	-0.008	48.689	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.011	0.008	47.137	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.010	0.012	46.277	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.022	0.038	45.089	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.002	0.020	40.898	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.015	-0.001	41.025	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.010	0.020	39.965	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.006	0.013	37.246	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.016	40.613	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.900	0.945	40.763	0.072	0.072	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.018	42.302	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.849	0.928	43.129	0.069	0.069	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.017	0.001	41.678	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.828	-0.921	45.012	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.025	-0.007	42.541	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	0.000	39.764	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.024	-0.024	33.539	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	0.002	35.985	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.907	0.954	30.511	0.159	0.159	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.029	0.024	30.995	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.028	-0.001	27.756	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.917	0.925	26.860	0.166	0.166	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.050	28.426	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.860	0.887	26.478	0.164	0.164	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.022	-0.008	29.952	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.007	27.512	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.805	0.884	30.226	0.084	0.084	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.035	-0.010	25.115	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.035	-0.001	26.770	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.011	-0.009	26.432	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.020	0.007	23.877	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.015	0.024	21.861	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.029	-0.042	17.546	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.026	-0.008	20.610	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	0.029	18.645	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.010	20.881	0.030	0.030	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.012	0.016	23.161	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.035	0.041	25.242	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.031	0.002	27.606	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.039	0.019	29.996	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.004	-0.006	33.806	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.042	0.021	34.494	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.072	-0.026	32.019	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.006	-0.032	26.748	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.021	27.566	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.001	23.499	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.027	-0.014	18.921	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	-0.005	18.950	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.002	0.002	16.126	0.024	0.024	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.010	0.003	18.800	0.015	0.015	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.022	0.013	20.773	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.010	0.029	22.460	0.015	0.015	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.747	0.840	23.052	0.118	0.118	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.052	0.027	26.317	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.041	0.001	29.271	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.011	-0.003	30.511	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.002	0.005	30.611	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.012	-0.002	26.157	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.888	0.941	25.223	0.117	0.117	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.013	24.913	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.033	-0.020	25.989	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.019	-0.018	27.737	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.047	30.944	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.053	0.016	33.790	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.036	0.027	36.498	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.013	0.004	31.619	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.050	-0.010	32.973	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.054	0.004	34.580	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.046	-0.015	29.131	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.006	-0.006	27.768	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.035	-0.030	25.326	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.019	-0.029	21.343	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.022	-0.003	20.072	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.050	-0.017	19.735	0.024	0.024	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.912	-0.950	19.434	-0.234	-0.234	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.025	0.012	19.617	0.032	0.032	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.806	-0.907	20.910	-0.188	-0.188	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.903	-0.890	24.078	-0.144	-0.144	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.008	-0.003	24.130	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.019	0.011	24.763	0.026	0.026	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.047	0.024	25.797	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.016	25.905	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.026	0.023	27.683	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.037	0.039	29.535	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.032	0.025	30.820	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.776	0.878	32.616	0.106	0.106	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.003	0.010	35.215	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.868	-0.906	33.651	-0.111	-0.111	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.021	0.019	35.531	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.030	0.003	37.076	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.032	-0.023	35.695	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.022	33.954	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.043	-0.005	30.643	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.026	-0.026	29.860	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.036	0.015	31.705	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.019	-0.012	33.091	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.050	-0.017	33.836	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.746	-0.841	32.279	-0.104	-0.104	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.012	-0.006	31.041	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.948	-0.952	34.629	-0.078	-0.078	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.001	0.003	36.861	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.032	-0.037	37.179	0.009	0.009	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.032	-0.002	36.052	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.065	-0.015	30.091	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.038	0.009	34.159	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.073	-0.023	35.928	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.009	-0.002	34.333	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.022	0.013	39.523	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.699	-0.791	40.791	-0.073	-0.073	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.874	0.950	42.140	0.051	0.051	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.005	0.002	43.269	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.008	-0.006	43.883	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.000	-0.001	43.175	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.004	-0.002	40.432	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.005	0.004	39.927	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.019	0.017	34.847	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.008	-0.011	36.102	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.019	0.000	33.617	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.822	-0.895	28.536	-0.090	-0.090	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.047	29.052	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.002	22.785	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.010	22.167	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.017	-0.025	21.613	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.009	20.362	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.013	0.007	18.169	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.010	0.025	16.770	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.008	-0.010	16.475	0.017	0.017	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.019	14.910	0.025	0.025	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.000	0.005	12.133	0.021	0.021	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.026	0.012	11.653	0.032	0.032	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.034	12.011	0.066	0.066	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.011	8.437	0.077	0.077	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	-0.006	7.261	0.094	0.094	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.003	0.013	8.264	0.248	0.248	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.029	-0.010	5.103	0.243	0.243	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.063	-0.047	2.945	-1.328	0.064	0.206	-0.753	-0.846	-0.008
215	A	215	GLY	0	-0.013	0.006	4.834	0.753	0.729	-0.001	-0.002	0.027	0.000
216	A	216	ASP	-1	-0.863	-0.935	7.945	0.407	0.407	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.900	0.924	8.958	-0.900	-0.900	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.019	-0.005	13.259	-0.075	-0.075	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.015	0.002	12.658	-0.039	-0.039	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.013	0.005	14.246	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.025	0.024	18.072	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.811	0.856	19.927	-0.192	-0.192	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.036	-0.003	23.501	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.024	0.007	24.236	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.026	-0.027	25.995	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.023	0.003	28.337	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.076	0.033	27.462	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.027	-0.014	29.786	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.799	-0.874	31.167	0.047	0.047	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.045	0.021	24.342	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.034	0.001	28.851	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.029	-0.003	30.573	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.021	-0.022	28.795	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.029	0.010	27.871	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.004	-0.009	29.101	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.889	0.962	32.440	-0.027	-0.027	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.018	-0.004	28.148	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.028	-0.003	28.892	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.006	-0.013	22.338	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.861	-0.888	26.621	-0.044	-0.044	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.014	0.010	27.541	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.005	-0.001	23.349	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.033	0.000	27.261	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.005	-0.029	26.977	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.839	-0.908	26.926	-0.032	-0.032	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.003	0.009	23.608	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.031	-0.019	22.517	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.913	22.572	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.062	-0.030	19.608	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.045	-0.019	17.341	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.024	0.025	18.105	0.020	0.020	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.012	-0.009	16.155	0.026	0.026	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.016	0.015	11.919	0.023	0.023	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.055	-0.037	14.508	0.048	0.048	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.034	-0.024	17.206	0.028	0.028	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.050	-0.020	9.967	0.029	0.029	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.027	-0.039	11.010	0.059	0.059	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.002	0.022	13.516	0.033	0.033	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.003	0.014	14.515	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.054	0.055	17.831	-0.026	-0.026	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.085	0.039	19.912	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.004	-0.007	21.161	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.837	-0.889	20.329	0.174	0.174	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.042	0.034	14.362	0.012	0.012	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.069	-0.035	19.568	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.018	0.016	22.678	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.008	-0.001	19.332	0.008	0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.002	0.003	20.098	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.844	0.922	21.615	-0.063	-0.063	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.845	-0.937	23.852	0.078	0.078	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.002	18.273	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.062	-0.026	22.946	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.084	-0.044	25.661	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.074	-0.038	25.822	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.032	0.033	25.164	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.009	-0.008	17.121	0.018	0.018	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.071	-0.041	21.825	0.014	0.014	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.001	0.001	22.993	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.854	0.947	16.880	-0.265	-0.265	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.014	-0.001	14.695	-0.031	-0.031	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.037	-0.006	12.275	0.066	0.066	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.009	-0.007	6.842	-0.075	-0.075	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.003	10.450	-0.124	-0.124	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.005	0.009	12.956	-0.063	-0.063	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	0.000	15.710	0.045	0.045	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.045	-0.022	18.427	0.007	0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.008	-0.003	17.724	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.796	-0.886	15.247	-0.240	-0.240	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.738	-0.819	17.391	-0.112	-0.112	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.793	-0.885	17.862	-0.222	-0.222	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.035	-0.009	11.671	-0.058	-0.058	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.013	0.014	15.619	0.048	0.048	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.051	0.001	14.995	-0.042	-0.042	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.034	0.019	14.429	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.723	-0.813	13.378	-0.396	-0.396	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.015	0.012	9.900	-0.133	-0.133	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.032	0.012	9.487	-0.095	-0.095	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.855	0.946	10.295	0.422	0.422	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.009	-0.014	6.327	-0.368	-0.368	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.070	-0.034	5.482	-0.494	-0.494	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.062	-0.035	6.565	0.301	0.301	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.020	0.005	8.814	0.052	0.052	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.033	-0.018	9.341	0.091	0.091	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.028	-0.014	12.579	-0.073	-0.073	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.918	-0.952	14.441	-0.293	-0.293	0.000	0.000	0.000	0.000
306	A	403	HOH	0	-0.043	-0.043	23.603	0.006	0.006	0.000	0.000	0.000	0.000
307	A	408	HOH	0	-0.061	-0.056	28.561	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	409	HOH	0	-0.012	-0.032	28.414	0.003	0.003	0.000	0.000	0.000	0.000
309	A	410	HOH	0	0.004	-0.021	37.974	0.001	0.001	0.000	0.000	0.000	0.000
310	A	413	HOH	0	0.005	-0.004	41.151	0.000	0.000	0.000	0.000	0.000	0.000
311	A	416	HOH	0	-0.006	-0.020	52.832	0.001	0.001	0.000	0.000	0.000	0.000
312	A	419	HOH	0	-0.021	-0.020	17.865	-0.023	-0.023	0.000	0.000	0.000	0.000
313	A	420	HOH	0	-0.018	-0.029	32.680	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	421	HOH	0	-0.007	-0.001	37.691	0.001	0.001	0.000	0.000	0.000	0.000
315	A	422	HOH	0	-0.005	-0.044	42.589	0.001	0.001	0.000	0.000	0.000	0.000
316	A	428	HOH	0	-0.026	-0.037	15.543	-0.028	-0.028	0.000	0.000	0.000	0.000
317	A	430	HOH	0	-0.013	-0.028	24.821	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	432	HOH	0	-0.027	-0.020	36.835	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	433	HOH	0	-0.022	-0.042	16.279	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	439	HOH	0	0.025	0.002	31.390	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	440	HOH	0	0.005	-0.008	40.736	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	445	HOH	0	-0.022	-0.032	41.076	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	447	HOH	0	-0.002	-0.005	19.324	0.013	0.013	0.000	0.000	0.000	0.000
324	A	448	HOH	0	-0.037	-0.029	45.655	0.001	0.001	0.000	0.000	0.000	0.000
325	A	450	HOH	0	-0.011	-0.020	34.948	0.002	0.002	0.000	0.000	0.000	0.000
326	A	456	HOH	0	-0.016	-0.020	42.737	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	457	HOH	0	-0.012	-0.021	20.990	0.014	0.014	0.000	0.000	0.000	0.000
328	A	463	HOH	0	0.000	-0.007	25.192	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	466	HOH	0	0.008	0.000	52.670	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	471	HOH	0	0.028	0.013	34.422	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	473	HOH	0	-0.019	-0.014	13.378	-0.042	-0.042	0.000	0.000	0.000	0.000
332	A	475	HOH	0	-0.063	-0.052	20.963	0.003	0.003	0.000	0.000	0.000	0.000
333	A	479	HOH	0	0.022	0.011	45.521	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	480	HOH	0	-0.013	-0.014	38.761	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	491	HOH	0	0.033	0.021	33.830	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	506	HOH	0	-0.059	-0.045	52.662	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 )