FMO DATABASE

FMODB ID: ZY7YN

Calculation Name: 7VJY-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VJY

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

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	338
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4474164.466242
FMO2-HF: Nuclear repulsion	4349666.154568
FMO2-HF: Total energy	-124498.311673
FMO2-MP2: Total energy	-124848.846786

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.
-10.249	-4.97	1.72	-3.456	-3.542	-0.01

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 : 0.002 / 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	0.022	-0.005	3.787	-4.005	-1.137	-0.021	-1.634	-1.213	0.009
4	A	4	ARG	1	0.891	0.942	6.744	1.443	1.443	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.827	0.913	10.059	0.329	0.329	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.002	0.003	9.614	-0.121	-0.121	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.026	0.034	13.166	0.067	0.067	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.009	0.000	15.420	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.000	-0.009	16.040	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.024	18.444	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.005	0.017	21.886	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.849	0.902	22.068	0.366	0.366	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.039	0.020	24.839	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.815	-0.874	23.867	-0.301	-0.301	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.066	-0.021	27.954	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.020	-0.001	29.987	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.067	-0.001	29.957	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.007	0.005	32.833	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.025	-0.011	36.478	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.010	0.002	38.858	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.042	0.031	41.658	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.036	0.012	44.746	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.033	0.014	47.617	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.089	-0.049	48.163	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.009	0.021	43.743	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.008	-0.028	40.474	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.067	-0.025	38.177	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.033	-0.019	34.278	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.012	0.000	36.242	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.005	30.851	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.014	-0.020	34.725	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.012	0.012	31.702	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.781	-0.885	35.712	-0.134	-0.134	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.854	-0.899	38.250	-0.107	-0.107	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.036	-0.008	39.867	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.009	0.002	38.405	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.030	-0.018	36.394	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.003	37.350	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.008	0.006	37.257	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.903	0.937	39.883	0.091	0.091	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.020	-0.025	39.201	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.014	0.008	42.471	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.046	-0.033	44.106	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.074	-0.024	46.470	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.020	-0.009	47.316	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.003	-0.031	47.650	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.872	-0.929	48.666	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.806	-0.875	50.133	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.009	-0.002	43.649	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.015	0.006	47.650	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.097	-0.045	49.799	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.012	0.041	47.698	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.006	0.003	50.917	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.030	-0.031	45.417	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.869	-0.930	50.511	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.888	-0.948	52.966	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.074	-0.046	50.744	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.016	-0.027	48.878	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.034	0.023	52.097	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.864	0.949	55.412	0.056	0.056	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.830	0.926	50.693	0.072	0.072	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.029	0.004	53.805	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.034	0.035	50.611	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.043	0.016	50.498	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.060	-0.031	51.790	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.001	-0.003	46.075	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.032	-0.018	46.496	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.011	40.745	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.010	0.002	40.779	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.033	0.008	37.464	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.018	37.559	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.045	-0.020	38.144	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.006	0.000	41.031	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.011	0.003	42.116	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	0.002	40.274	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.860	0.928	44.548	0.083	0.083	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.014	0.007	45.697	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.035	-0.030	48.015	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.037	-0.019	48.617	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.020	-0.016	47.258	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.020	0.002	46.429	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.001	0.025	45.629	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.027	-0.009	40.919	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.008	-0.006	41.560	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.017	-0.014	40.592	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.053	-0.020	38.285	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.016	0.005	41.084	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.896	0.952	40.700	0.104	0.104	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.016	-0.006	42.549	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.870	0.930	43.247	0.089	0.089	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.016	-0.007	41.861	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.825	-0.922	45.096	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.060	-0.013	41.536	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.026	-0.004	40.002	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.026	-0.028	33.513	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.010	0.014	36.172	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.883	0.936	30.758	0.185	0.185	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.036	0.015	31.220	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.055	-0.012	27.833	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.852	0.860	27.557	0.232	0.232	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.058	-0.041	28.282	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.922	0.969	25.964	0.255	0.255	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.002	0.000	30.184	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.007	27.323	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.817	0.889	30.701	0.128	0.128	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.012	25.788	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.029	-0.006	27.454	0.021	0.021	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.001	-0.004	26.888	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.022	0.003	24.001	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.005	0.009	22.127	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.024	-0.028	17.942	0.019	0.019	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.005	21.018	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	0.021	19.122	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.001	0.009	21.386	0.035	0.035	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.015	0.009	23.512	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.018	0.022	25.565	0.024	0.024	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.024	0.014	27.866	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.051	0.021	30.402	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.017	-0.017	34.221	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.043	0.021	34.839	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.058	-0.010	32.588	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.019	27.187	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.080	-0.045	27.966	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.002	23.855	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.008	19.378	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.024	0.002	19.423	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.032	0.019	16.357	0.049	0.049	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.057	-0.010	19.239	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.054	0.022	21.018	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	0.027	22.612	0.024	0.024	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.713	0.819	22.998	0.175	0.175	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.048	0.013	26.349	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.065	-0.007	29.363	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.050	0.013	30.810	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.008	-0.004	30.868	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	0.000	26.692	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.874	0.936	25.605	0.156	0.156	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.012	25.365	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.034	-0.027	26.566	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.017	-0.023	28.242	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.059	0.044	31.503	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.049	0.017	34.349	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.041	0.017	36.986	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.022	-0.017	32.077	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.068	-0.031	33.350	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.043	-0.002	34.960	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.034	-0.015	29.495	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.005	-0.001	28.045	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.026	-0.035	25.840	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.033	-0.037	21.405	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.036	0.001	20.805	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.039	-0.010	19.614	0.030	0.030	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.922	-0.958	19.704	-0.339	-0.339	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.020	-0.010	18.889	0.038	0.038	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.799	-0.887	20.724	-0.253	-0.253	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.892	-0.887	23.965	-0.213	-0.213	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.025	-0.007	24.102	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.011	-0.007	24.967	0.029	0.029	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.053	0.025	26.135	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.012	0.016	26.401	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.002	0.029	28.266	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.050	30.141	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.037	0.028	31.346	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.788	0.891	33.151	0.137	0.137	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.036	0.021	35.968	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.834	-0.894	34.218	-0.130	-0.130	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.018	-0.004	35.969	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.026	0.003	37.447	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.028	36.030	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.015	34.500	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.052	-0.007	30.989	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.035	-0.029	30.381	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.041	0.018	32.084	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	-0.014	33.706	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.050	-0.015	34.515	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.721	-0.831	32.850	-0.147	-0.147	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.017	31.456	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.902	-0.935	34.955	-0.114	-0.114	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	0.001	37.277	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.033	37.734	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.032	0.002	36.706	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.050	-0.002	30.717	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.014	34.633	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.056	-0.014	36.353	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.008	0.000	34.638	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.054	0.031	40.010	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.691	-0.793	41.401	-0.095	-0.095	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.882	0.930	42.727	0.066	0.066	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.002	0.001	43.974	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.005	-0.014	44.541	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.002	0.002	43.612	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.000	0.006	40.829	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.000	40.122	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.000	0.007	34.864	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.003	-0.008	36.320	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.022	0.004	33.217	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.890	28.618	-0.137	-0.137	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.008	-0.007	28.775	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.014	22.491	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.009	22.194	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.032	-0.027	21.509	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.017	20.394	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.021	0.004	18.120	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.017	0.024	16.645	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.037	-0.017	16.078	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.021	14.677	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.024	-0.012	11.920	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.027	0.013	11.263	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.006	-0.024	11.401	0.059	0.059	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.017	8.331	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	-0.015	6.823	-0.119	-0.119	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.015	0.007	7.484	0.299	0.299	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.019	-0.015	4.905	0.322	0.322	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.075	-0.045	2.381	-7.093	-4.767	1.742	-1.823	-2.244	-0.019
215	A	215	GLY	0	-0.023	-0.005	3.740	2.511	2.596	-0.001	0.001	-0.085	0.000
216	A	216	ASP	-1	-0.851	-0.912	6.454	0.853	0.853	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.891	0.921	6.980	-1.077	-1.077	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.051	-0.028	12.040	-0.093	-0.093	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.028	0.008	11.710	-0.039	-0.039	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.025	0.009	13.200	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.013	-0.008	17.145	0.021	0.021	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.901	0.947	20.887	-0.171	-0.171	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.049	-0.021	23.720	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.044	-0.001	23.992	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.078	-0.051	25.448	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.015	0.005	27.527	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.084	0.043	27.117	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.017	-0.014	29.272	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.811	-0.892	30.763	0.015	0.015	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.034	0.023	23.483	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.029	-0.003	28.491	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.020	0.008	30.110	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.021	-0.014	28.207	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.001	27.107	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.028	0.008	28.482	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.961	31.807	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.031	-0.028	27.721	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.028	-0.002	28.637	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.024	0.012	21.854	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.844	-0.887	24.743	-0.141	-0.141	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.022	-0.010	27.157	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.007	0.012	23.131	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.033	0.000	27.170	0.012	0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.000	-0.027	27.097	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.926	27.025	-0.110	-0.110	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.009	0.000	23.687	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.025	-0.013	22.628	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.823	-0.900	22.631	-0.098	-0.098	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.051	-0.015	19.878	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.035	-0.017	17.262	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.035	0.031	18.107	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.001	-0.015	16.505	0.016	0.016	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.029	0.021	12.158	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.021	14.314	0.033	0.033	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.019	16.811	0.038	0.038	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.014	9.056	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.047	-0.051	10.590	0.064	0.064	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.003	0.016	13.088	0.067	0.067	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.005	0.007	13.781	0.025	0.025	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.051	0.057	17.309	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.028	19.688	0.009	0.009	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.007	-0.007	20.747	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.826	-0.897	20.452	0.059	0.059	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.013	0.014	13.926	0.029	0.029	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.072	-0.039	18.964	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.002	0.012	22.065	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.015	-0.005	18.355	0.014	0.014	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.020	-0.006	19.468	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.838	0.910	20.801	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.818	-0.904	22.524	0.112	0.112	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.013	0.000	17.350	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.086	-0.029	21.990	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.066	-0.036	24.749	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.040	-0.027	25.314	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.039	0.036	23.948	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.045	-0.021	16.590	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.038	-0.011	20.693	0.018	0.018	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.019	-0.005	21.759	0.012	0.012	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.875	0.952	14.848	-0.362	-0.362	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.026	0.004	13.226	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.009	0.001	11.687	0.089	0.089	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.010	0.014	6.366	-0.097	-0.097	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.020	-0.007	9.758	-0.183	-0.183	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.041	-0.023	12.098	-0.063	-0.063	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	-0.002	15.061	0.061	0.061	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.042	-0.014	18.010	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.027	0.003	17.380	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.797	-0.875	14.678	-0.336	-0.336	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.718	-0.807	17.179	-0.196	-0.196	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.727	-0.828	17.958	-0.273	-0.273	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.026	0.006	11.674	-0.058	-0.058	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.001	0.005	15.645	0.045	0.045	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	-0.004	15.189	-0.077	-0.077	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.014	14.756	-0.053	-0.053	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.712	-0.780	13.730	-0.610	-0.610	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.024	0.024	9.680	-0.199	-0.199	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.057	0.041	9.768	-0.231	-0.231	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.924	0.955	10.956	0.566	0.566	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.023	-0.034	6.910	-0.377	-0.377	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.083	-0.049	6.035	-0.720	-0.720	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.054	-0.034	6.987	0.182	0.182	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.038	-0.002	8.688	0.132	0.132	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.042	-0.021	9.192	0.173	0.173	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.017	-0.003	12.901	-0.050	-0.050	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.050	-0.038	14.609	0.033	0.033	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.838	-0.897	18.173	-0.353	-0.353	0.000	0.000	0.000	0.000
307	A	401	HOH	0	-0.024	-0.021	13.792	-0.031	-0.031	0.000	0.000	0.000	0.000
308	A	406	HOH	0	-0.040	-0.045	19.913	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	413	HOH	0	-0.037	-0.033	26.613	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	415	HOH	0	0.011	-0.007	25.403	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	418	HOH	0	0.013	0.003	44.336	0.000	0.000	0.000	0.000	0.000	0.000
312	A	419	HOH	0	0.004	-0.005	19.031	-0.021	-0.021	0.000	0.000	0.000	0.000
313	A	420	HOH	0	-0.050	-0.040	39.847	0.001	0.001	0.000	0.000	0.000	0.000
314	A	421	HOH	0	-0.033	-0.037	24.102	0.007	0.007	0.000	0.000	0.000	0.000
315	A	422	HOH	0	-0.013	-0.019	18.610	-0.027	-0.027	0.000	0.000	0.000	0.000
316	A	423	HOH	0	-0.027	-0.036	16.120	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	424	HOH	0	-0.038	-0.023	14.858	-0.020	-0.020	0.000	0.000	0.000	0.000
318	A	428	HOH	0	-0.020	-0.031	33.067	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	429	HOH	0	-0.065	-0.047	23.359	0.001	0.001	0.000	0.000	0.000	0.000
320	A	430	HOH	0	-0.026	-0.023	35.060	0.003	0.003	0.000	0.000	0.000	0.000
321	A	431	HOH	0	0.030	0.020	22.008	0.000	0.000	0.000	0.000	0.000	0.000
322	A	432	HOH	0	-0.015	-0.010	18.143	0.016	0.016	0.000	0.000	0.000	0.000
323	A	433	HOH	0	-0.028	-0.033	31.464	0.005	0.005	0.000	0.000	0.000	0.000
324	A	434	HOH	0	-0.028	-0.027	20.757	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	435	HOH	0	-0.022	-0.045	16.243	-0.021	-0.021	0.000	0.000	0.000	0.000
326	A	438	HOH	0	0.002	0.006	37.680	0.002	0.002	0.000	0.000	0.000	0.000
327	A	439	HOH	0	-0.026	-0.026	41.727	0.000	0.000	0.000	0.000	0.000	0.000
328	A	442	HOH	0	-0.012	-0.013	12.050	-0.078	-0.078	0.000	0.000	0.000	0.000
329	A	444	HOH	0	-0.018	-0.031	45.290	0.001	0.001	0.000	0.000	0.000	0.000
330	A	445	HOH	0	-0.009	-0.015	23.495	0.005	0.005	0.000	0.000	0.000	0.000
331	A	447	HOH	0	-0.022	-0.031	41.682	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	448	HOH	0	0.007	-0.006	17.590	-0.024	-0.024	0.000	0.000	0.000	0.000
333	A	449	HOH	0	-0.015	-0.020	20.562	0.018	0.018	0.000	0.000	0.000	0.000
334	A	453	HOH	0	-0.006	-0.005	11.397	-0.043	-0.043	0.000	0.000	0.000	0.000
335	A	454	HOH	0	0.017	0.008	34.518	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	455	HOH	0	0.026	0.014	34.656	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	457	HOH	0	0.043	0.017	12.611	-0.060	-0.060	0.000	0.000	0.000	0.000
338	A	460	HOH	0	-0.036	-0.027	23.497	0.002	0.002	0.000	0.000	0.000	0.000

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