FMO DATABASE

FMODB ID: LL8Q9

Calculation Name: 7MHP-A-Xray89

Preferred Name:

Target Type:

Ligand Name: zinc ion

ligand 3-letter code: ZN

PDB ID: 7MHP

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	330
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4390037.055981
FMO2-HF: Nuclear repulsion	4266147.624658
FMO2-HF: Total energy	-123889.431322
FMO2-MP2: Total energy	-124238.069797

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.
-3.799	-0.617	0.032	-1.725	-1.489	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 : -0.014 / q_NPA : -0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.011	-0.003	3.826	-2.675	-0.463	-0.017	-1.236	-0.959	0.006
4	A	4	ARG	1	0.928	0.954	6.914	1.186	1.186	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.846	0.915	10.074	0.257	0.257	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.047	-0.011	9.859	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.031	0.025	13.423	0.074	0.074	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.020	-0.002	15.560	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.018	16.118	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.063	-0.008	18.672	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	0.028	22.034	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.812	0.891	21.363	0.318	0.318	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.021	25.230	0.017	0.017	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.853	-0.906	24.019	-0.254	-0.254	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.031	28.228	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.007	0.008	30.353	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.056	0.002	30.386	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	-0.004	33.266	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.003	0.032	36.773	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.010	0.004	39.108	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.028	-0.015	41.914	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.019	-0.007	44.873	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	-0.010	47.809	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.050	-0.020	49.480	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.028	0.000	44.311	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.059	-0.036	41.577	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.010	0.004	38.592	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.038	-0.028	34.765	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.025	0.013	36.665	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.004	31.670	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.037	-0.024	35.236	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	-0.003	32.251	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.807	-0.894	36.318	-0.100	-0.100	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.829	-0.908	38.817	-0.080	-0.080	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.038	-0.018	40.497	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.022	-0.023	39.074	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.012	0.014	37.167	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	-0.003	38.053	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.028	0.020	37.879	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.853	0.910	40.525	0.067	0.067	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.051	-0.045	39.949	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.028	0.017	43.030	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.060	-0.049	44.783	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.077	-0.021	47.220	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.002	-0.022	47.927	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.076	0.008	48.747	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-1.012	-0.991	49.735	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.860	-0.902	50.686	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.008	-0.006	44.018	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.004	0.017	48.124	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.021	-0.021	50.246	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.024	0.043	48.265	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.001	0.000	51.458	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.028	-0.026	45.898	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.857	-0.937	51.091	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.897	-0.950	53.527	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.044	-0.032	51.186	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	-0.031	49.715	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.055	0.040	52.900	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.864	0.946	55.995	0.045	0.045	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.850	0.943	51.050	0.057	0.057	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.054	0.021	54.574	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.037	0.017	51.638	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.023	-0.006	51.296	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.115	-0.043	52.692	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.006	-0.004	47.166	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.011	0.002	46.256	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.023	0.016	41.258	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.038	-0.012	40.846	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.034	0.011	38.190	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.037	0.026	37.443	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.037	-0.032	37.994	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.042	-0.019	40.107	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.017	0.008	42.090	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.029	0.027	40.784	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.875	0.940	45.419	0.067	0.067	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.046	0.032	46.677	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.059	-0.044	49.022	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	0.002	49.316	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.024	-0.010	48.055	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.026	-0.008	47.168	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.022	0.024	46.229	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.060	-0.016	42.921	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.031	0.009	42.449	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.035	-0.019	41.035	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.003	0.001	38.469	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.007	0.001	41.819	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.926	0.969	42.198	0.070	0.070	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.032	0.003	43.185	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.881	0.942	43.930	0.067	0.067	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.007	-0.009	42.596	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.855	-0.939	45.853	-0.072	-0.072	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.039	-0.013	42.499	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	0.006	40.495	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.048	-0.019	34.238	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.015	0.012	36.765	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.882	0.935	29.634	0.163	0.163	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.036	0.018	31.898	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.055	-0.018	28.409	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.878	0.910	26.611	0.179	0.179	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.088	-0.064	28.862	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.879	0.941	26.030	0.178	0.178	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.001	0.003	30.584	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.028	-0.004	28.529	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.801	0.896	31.047	0.082	0.082	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.027	0.002	25.987	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.035	0.014	27.543	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	-0.009	27.098	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.035	0.019	24.231	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.033	0.001	22.426	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.055	-0.050	18.033	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.005	0.006	21.134	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.012	0.000	19.438	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.017	21.724	0.026	0.026	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.003	23.916	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.046	0.038	25.911	0.021	0.021	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.061	-0.014	28.245	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.070	0.036	30.433	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.030	0.026	34.420	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.057	0.022	35.231	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.097	-0.035	32.752	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.002	-0.030	27.752	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.034	-0.013	27.756	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.009	24.094	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.017	19.912	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.003	0.010	19.701	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.044	0.030	16.555	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.014	0.012	19.382	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.028	0.014	21.321	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.019	0.025	22.950	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.691	0.787	23.554	0.114	0.114	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.020	26.925	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	0.007	29.934	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.011	-0.011	31.304	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.008	0.010	31.337	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.003	0.000	25.734	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.920	0.960	24.026	0.134	0.134	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.007	0.011	25.827	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.019	-0.017	26.499	0.010	0.010	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.035	-0.025	28.290	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.055	0.042	31.530	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.032	0.014	34.552	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.063	0.031	37.870	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.057	-0.037	32.454	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.028	-0.004	33.862	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.059	0.021	35.568	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.060	-0.029	30.049	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.010	-0.006	28.575	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.026	-0.020	26.170	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.049	-0.040	21.685	0.013	0.013	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.012	-0.007	20.906	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.075	-0.017	19.151	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.741	-0.877	20.516	-0.203	-0.203	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.064	-0.025	20.184	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.703	-0.825	21.948	-0.179	-0.179	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.158	-0.057	24.161	0.020	0.020	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.006	25.032	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.024	-0.005	24.924	0.020	0.020	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.016	-0.010	26.533	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.018	0.009	26.692	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.034	0.008	28.555	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.028	30.455	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.001	0.003	31.762	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.007	0.007	33.599	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.035	-0.004	36.131	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.783	-0.867	34.717	-0.101	-0.101	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.023	-0.002	36.506	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.022	-0.008	38.033	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.027	36.435	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.017	0.026	34.650	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.050	-0.008	30.898	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.038	-0.030	30.832	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.042	0.024	32.381	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	-0.005	34.032	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.046	-0.014	34.784	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.739	-0.843	33.206	-0.104	-0.104	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.025	31.819	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.963	-0.966	35.490	-0.080	-0.080	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	0.003	37.749	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.038	-0.021	38.446	0.009	0.009	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.056	0.007	37.123	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.032	-0.003	30.754	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.062	0.023	35.124	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.046	-0.005	36.868	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.019	-0.009	35.182	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.011	40.537	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.683	-0.802	41.859	-0.069	-0.069	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.829	0.919	43.179	0.053	0.053	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.005	0.003	44.447	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.003	-0.012	44.911	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.012	0.000	43.869	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.029	0.007	41.123	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.013	0.003	40.403	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.029	0.028	35.431	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.007	0.002	37.198	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.002	-0.016	35.201	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.794	-0.878	28.919	-0.087	-0.087	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.034	-0.026	29.378	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.028	-0.013	23.198	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.008	-0.007	22.645	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.004	-0.031	22.184	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.010	20.872	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.011	-0.003	18.615	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.006	0.014	17.344	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.012	-0.015	16.899	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.021	15.101	0.016	0.016	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.010	0.004	12.538	0.012	0.012	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.014	0.008	12.030	0.023	0.023	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.001	-0.023	12.443	0.054	0.054	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.022	0.015	8.994	0.048	0.048	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.007	-0.004	7.675	0.035	0.035	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.036	-0.011	8.364	0.201	0.201	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.038	-0.020	5.712	0.163	0.163	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.067	-0.042	3.281	-1.383	-0.394	0.050	-0.487	-0.552	-0.004
215	A	215	GLY	0	-0.010	0.009	4.954	0.787	0.768	-0.001	-0.002	0.022	0.000
216	A	216	ASP	-1	-0.881	-0.953	7.480	0.436	0.436	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.948	0.951	9.872	-0.963	-0.963	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.019	0.003	13.337	-0.078	-0.078	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.026	0.013	13.037	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.037	0.046	14.599	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.068	-0.043	18.358	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.936	0.965	20.450	-0.195	-0.195	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.026	-0.012	24.885	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.049	0.009	25.663	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.066	-0.033	26.630	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.052	0.032	28.615	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.067	0.020	27.693	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.015	-0.006	30.559	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.863	-0.942	32.511	0.023	0.023	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.016	0.007	24.891	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.016	0.005	29.637	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.042	-0.012	31.206	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.033	-0.014	29.591	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	0.000	28.076	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.010	0.001	29.266	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.900	0.966	32.296	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.049	-0.028	28.821	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.008	-0.006	29.299	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.043	0.023	22.706	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.827	-0.906	27.704	-0.060	-0.060	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.035	0.004	28.214	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.007	-0.001	24.229	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.002	0.005	27.956	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.071	0.000	27.649	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.821	-0.877	27.731	-0.046	-0.046	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.004	-0.024	24.267	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.049	-0.023	23.178	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.864	-0.926	23.145	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.084	-0.036	20.466	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.015	17.995	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.011	0.021	18.595	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.012	-0.004	16.726	0.020	0.020	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.032	0.017	12.506	0.016	0.016	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.035	-0.023	15.152	0.040	0.040	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.027	17.482	0.028	0.028	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.050	-0.021	11.539	0.035	0.035	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.044	-0.038	11.561	0.053	0.053	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.002	0.020	14.015	0.033	0.033	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.005	0.002	14.919	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.036	0.049	18.410	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.074	0.026	20.738	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.009	-0.008	21.752	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.816	-0.907	21.696	0.090	0.090	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.033	0.002	14.965	0.018	0.018	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.051	-0.030	20.135	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.012	0.012	23.169	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.026	-0.007	19.726	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.027	0.019	20.523	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.879	0.950	22.150	-0.059	-0.059	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.832	-0.935	24.316	0.072	0.072	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.076	-0.031	18.400	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.089	-0.039	23.107	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.118	-0.058	26.047	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.034	-0.015	25.962	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.077	0.046	24.946	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.030	-0.007	17.193	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.048	-0.035	22.088	0.031	0.031	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.022	23.077	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.885	0.950	17.321	-0.184	-0.184	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.007	-0.022	14.690	-0.028	-0.028	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.031	-0.003	12.349	0.060	0.060	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.006	-0.001	7.307	-0.061	-0.061	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.018	-0.001	10.451	-0.111	-0.111	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.018	0.001	13.067	-0.047	-0.047	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.041	0.012	15.889	0.043	0.043	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.055	-0.022	18.691	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.015	0.006	18.018	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.876	15.091	-0.242	-0.242	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.735	-0.825	17.838	-0.117	-0.117	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.781	-0.857	18.350	-0.220	-0.220	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.007	12.095	-0.053	-0.053	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.017	0.014	16.099	0.040	0.040	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.045	-0.007	15.450	-0.043	-0.043	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.006	14.945	-0.019	-0.019	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.726	-0.811	13.639	-0.416	-0.416	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.001	0.002	10.065	-0.134	-0.134	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.004	0.017	9.756	-0.109	-0.109	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.825	0.907	10.859	0.425	0.425	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.016	0.014	6.843	-0.341	-0.341	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.088	-0.054	6.031	-0.431	-0.431	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.021	-0.030	7.077	0.376	0.376	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.021	0.015	8.739	0.103	0.103	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.032	-0.019	10.748	-0.096	-0.096	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.020	0.002	13.398	0.033	0.033	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.070	-0.066	16.989	-0.052	-0.052	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.877	-0.907	19.078	-0.194	-0.194	0.000	0.000	0.000	0.000
307	A	401	HOH	0	-0.031	-0.034	35.741	0.000	0.000	0.000	0.000	0.000	0.000
308	A	402	HOH	0	-0.004	-0.009	31.682	0.003	0.003	0.000	0.000	0.000	0.000
309	A	403	HOH	0	-0.020	-0.041	16.794	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	405	HOH	0	0.030	0.014	24.260	0.008	0.008	0.000	0.000	0.000	0.000
311	A	406	HOH	0	-0.016	-0.016	25.398	0.001	0.001	0.000	0.000	0.000	0.000
312	A	407	HOH	0	-0.052	-0.056	22.938	0.008	0.008	0.000	0.000	0.000	0.000
313	A	409	HOH	0	-0.042	-0.039	41.289	0.000	0.000	0.000	0.000	0.000	0.000
314	A	412	HOH	0	-0.010	-0.003	29.141	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	414	HOH	0	-0.019	-0.024	18.297	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	415	HOH	0	0.012	0.007	20.935	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	419	HOH	0	-0.042	-0.023	42.961	0.001	0.001	0.000	0.000	0.000	0.000
318	A	420	HOH	0	-0.023	-0.036	16.209	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	421	HOH	0	-0.021	-0.028	33.472	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	423	HOH	0	-0.028	-0.023	35.594	0.002	0.002	0.000	0.000	0.000	0.000
321	A	424	HOH	0	0.002	-0.003	26.540	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	426	HOH	0	0.025	0.016	14.733	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	427	HOH	0	0.004	-0.003	34.369	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	431	HOH	0	-0.034	-0.035	42.975	0.001	0.001	0.000	0.000	0.000	0.000
325	A	434	HOH	0	-0.031	-0.023	13.813	-0.041	-0.041	0.000	0.000	0.000	0.000
326	A	435	HOH	0	-0.047	-0.044	31.189	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	436	HOH	0	-0.029	-0.028	19.440	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	437	HOH	0	-0.008	-0.008	27.920	0.002	0.002	0.000	0.000	0.000	0.000
329	A	438	HOH	0	0.022	0.000	32.152	0.000	0.000	0.000	0.000	0.000	0.000
330	A	440	HOH	0	-0.002	-0.020	29.065	0.003	0.003	0.000	0.000	0.000	0.000

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