FMO DATABASE

FMODB ID: Q1K1Y

Calculation Name: 7VK3-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4228399.044512
FMO2-HF: Nuclear repulsion	4106191.126507
FMO2-HF: Total energy	-122207.918005
FMO2-MP2: Total energy	-122550.937224

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.
0.73	3.9	0.292	-1.581	-1.883	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 : -0.001 / q_NPA : -0.009

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	0.015	0.018	3.795	-0.107	1.772	-0.031	-1.012	-0.837	0.003
4	A	4	ARG	1	0.949	0.970	6.576	0.962	0.962	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.857	0.908	9.807	0.297	0.297	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	-0.002	12.831	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.012	0.019	15.325	0.043	0.043	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.029	0.009	19.074	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.012	-0.017	20.812	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.006	-0.022	23.393	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.041	0.028	26.679	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.906	0.945	28.183	0.055	0.055	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.050	0.026	29.203	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.836	-0.896	28.559	-0.092	-0.092	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.110	-0.047	32.623	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.011	-0.004	35.050	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.030	0.019	33.777	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.022	-0.008	36.922	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.006	-0.006	39.960	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.009	42.399	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.017	0.001	44.825	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.050	-0.016	47.580	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.026	0.018	50.222	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.000	-0.011	50.497	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.036	0.002	45.457	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.002	0.002	42.956	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.025	-0.001	40.248	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.048	-0.020	36.887	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.006	39.068	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.003	34.870	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.019	-0.017	38.386	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.025	0.007	36.292	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.822	-0.890	40.454	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.755	-0.849	43.170	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.056	-0.033	43.876	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.015	0.000	42.115	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.030	-0.020	39.669	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.006	40.350	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.018	0.009	38.973	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.866	0.918	41.720	0.021	0.021	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.009	-0.006	40.231	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.014	0.004	44.720	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.054	-0.025	46.195	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.048	-0.009	47.958	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.021	-0.012	49.151	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.037	-0.007	48.569	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.978	-0.992	49.593	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.761	-0.841	51.201	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.022	-0.014	44.567	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.001	0.009	48.136	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.070	-0.048	50.007	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.020	0.049	48.201	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.020	0.011	51.541	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.018	-0.023	46.142	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.826	-0.908	51.908	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.845	-0.886	54.716	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.004	-0.006	52.128	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.011	-0.020	51.138	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.029	0.000	54.390	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.787	0.869	57.678	0.016	0.016	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.845	0.949	53.130	0.021	0.021	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.018	-0.009	56.840	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.032	0.009	54.626	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.029	0.019	54.306	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.035	-0.014	54.822	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.010	0.006	49.407	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.013	0.021	49.109	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.021	0.005	45.002	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.030	-0.019	45.347	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.052	0.032	42.407	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.015	0.007	42.078	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.001	-0.010	42.788	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.021	0.001	45.922	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.017	-0.009	47.040	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.019	0.002	45.029	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.882	0.921	49.575	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.004	0.001	49.540	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.049	-0.036	52.031	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.008	-0.011	52.869	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.043	-0.019	50.834	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.020	0.002	49.726	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.004	0.005	47.430	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.005	0.023	43.097	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.027	-0.018	43.096	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.015	0.015	41.491	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.021	-0.013	39.737	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	-0.020	43.011	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.906	0.944	43.862	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.009	45.986	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.847	0.920	47.017	0.018	0.018	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.000	-0.003	46.853	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.816	-0.898	49.953	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.027	-0.005	48.162	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.026	-0.001	45.561	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.038	-0.018	38.892	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.000	42.027	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.885	0.951	36.697	0.050	0.050	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.034	0.022	36.859	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.038	-0.006	33.160	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.971	0.978	33.653	0.017	0.017	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.062	-0.040	33.305	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.860	0.913	29.470	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.027	0.017	33.416	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.008	0.000	29.546	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.894	32.267	0.013	0.013	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.030	-0.010	26.650	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.023	-0.001	27.867	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.011	0.005	26.754	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.039	0.021	22.640	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.037	-0.006	21.452	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.022	0.012	17.953	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.012	21.324	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.033	0.017	21.196	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	0.008	23.228	0.014	0.014	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.011	0.001	25.639	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.045	0.033	28.204	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.042	0.000	30.060	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.027	0.017	31.338	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.023	-0.010	36.475	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.019	0.009	38.011	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.007	0.004	35.514	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.020	-0.031	30.811	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.042	-0.023	30.567	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.012	0.005	26.565	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.008	22.524	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.022	-0.004	20.923	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.051	0.021	17.066	0.015	0.015	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.058	-0.018	19.665	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.073	0.033	19.879	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.047	0.005	21.857	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.754	0.851	20.299	0.056	0.056	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.062	0.022	24.540	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.047	0.008	27.677	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.017	-0.003	29.505	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.027	-0.009	29.229	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.032	0.012	26.145	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.911	0.945	23.956	0.065	0.065	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.049	0.024	24.101	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.038	-0.013	26.072	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.045	-0.029	27.963	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.065	0.043	31.255	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.029	0.005	34.273	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.055	0.026	37.887	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.000	-0.002	33.107	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.042	-0.011	34.695	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.049	0.009	36.327	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.045	-0.019	31.258	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.004	-0.010	31.069	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.016	27.775	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.039	-0.039	25.275	0.008	0.008	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.063	0.035	22.715	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.031	-0.007	23.942	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.825	-0.915	23.890	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.003	-0.001	24.751	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.945	-0.978	26.379	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.026	0.013	29.155	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.014	0.014	28.727	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.026	-0.022	28.152	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.032	0.009	28.995	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.020	0.015	28.046	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.019	0.028	29.567	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.039	0.028	31.517	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.023	0.018	32.281	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.797	0.890	34.011	0.035	0.035	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.026	0.015	36.116	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.856	-0.924	34.046	-0.058	-0.058	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.065	-0.028	34.027	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.030	0.001	35.501	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.059	-0.031	33.023	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.047	0.038	31.615	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.053	-0.016	28.604	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.005	0.007	29.272	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.035	0.010	31.387	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.025	0.000	33.836	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.050	-0.023	34.795	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.722	-0.834	34.270	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.019	-0.020	33.776	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.925	-0.932	37.113	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.024	-0.002	39.095	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.006	-0.027	38.808	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.026	0.000	36.929	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.058	-0.016	31.828	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.062	0.031	34.582	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.040	-0.011	35.636	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.015	0.007	33.743	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.044	0.010	39.321	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.749	-0.837	41.681	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.896	0.946	43.150	0.019	0.019	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.003	0.014	43.248	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.017	-0.024	44.409	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.007	-0.003	43.148	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.007	0.007	39.615	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.004	-0.001	37.949	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.001	0.004	32.873	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.013	0.007	34.011	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.003	-0.015	29.787	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.847	-0.903	25.488	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.019	-0.040	25.936	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.020	-0.008	19.444	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.006	-0.001	19.955	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.006	-0.038	19.294	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.008	18.895	0.009	0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.023	0.003	16.683	0.029	0.029	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.010	0.020	14.638	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.005	13.948	0.023	0.023	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.038	0.021	14.425	0.029	0.029	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.001	0.002	8.240	0.099	0.099	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.006	-0.012	9.588	0.077	0.077	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.026	-0.049	10.714	0.033	0.033	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.024	8.350	0.042	0.042	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	-0.010	6.093	0.301	0.301	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.045	-0.020	7.031	0.017	0.017	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.041	-0.009	8.713	-0.047	-0.047	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.026	3.619	0.741	0.937	0.005	-0.087	-0.115	0.000
215	A	215	GLY	0	-0.003	0.005	4.016	-0.998	-0.748	-0.001	-0.056	-0.194	0.000
216	A	216	ASP	-1	-0.892	-0.948	5.538	0.034	0.034	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.955	0.962	7.288	-0.158	-0.158	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.074	-0.052	8.918	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.026	0.012	9.381	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.025	0.009	13.910	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.009	-0.011	16.282	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.945	0.974	20.060	-0.059	-0.059	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.073	-0.028	23.009	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.072	0.027	23.307	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.053	-0.026	24.645	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.015	-0.030	27.309	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.072	0.015	26.764	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.009	28.868	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.852	-0.900	29.870	0.029	0.029	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.013	-0.008	21.936	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.053	0.024	27.008	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.005	0.008	28.654	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.046	-0.018	25.954	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.057	0.029	24.813	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.007	26.017	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.830	0.920	28.778	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.000	-0.002	24.076	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.035	-0.006	25.050	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.004	-0.013	18.735	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.855	-0.883	24.282	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.035	0.006	25.265	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.016	-0.015	22.505	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.014	-0.050	26.259	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.008	-0.029	27.105	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.820	-0.890	28.014	0.031	0.031	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.011	0.006	23.281	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.039	-0.019	23.039	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.839	-0.915	23.676	0.059	0.059	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.050	-0.020	21.007	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.027	-0.015	17.509	0.011	0.011	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.039	0.035	19.566	0.015	0.015	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.008	-0.002	19.538	0.008	0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.016	0.016	13.994	0.017	0.017	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.093	-0.051	16.629	0.015	0.015	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.034	-0.003	18.981	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.026	-0.009	13.088	0.041	0.041	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.051	-0.028	13.431	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.030	0.011	16.205	-0.017	-0.017	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.034	-0.001	15.690	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.084	0.047	18.915	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.085	0.037	20.238	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.013	21.116	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.935	-0.954	20.348	0.097	0.097	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.060	0.036	13.706	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.084	-0.041	18.503	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.020	-0.006	21.040	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.024	0.009	16.713	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.006	0.006	16.763	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.964	0.976	18.508	-0.049	-0.049	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.880	-0.918	19.752	0.060	0.060	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.010	-0.002	14.159	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.053	-0.014	18.339	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.081	-0.022	20.931	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.023	-0.002	20.006	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.017	0.014	18.572	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.020	-0.023	10.854	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.066	-0.040	14.529	0.015	0.015	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.006	14.604	0.012	0.012	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.937	0.991	10.909	-0.121	-0.121	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.016	-0.014	6.352	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.009	0.004	6.993	0.067	0.067	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.021	0.008	2.719	-0.965	-0.129	0.320	-0.392	-0.764	-0.001
283	A	283	GLY	0	-0.031	-0.006	4.120	-0.481	-0.460	0.000	-0.031	0.011	0.000
284	A	284	SER	0	-0.019	0.009	5.061	0.079	0.067	-0.001	-0.003	0.016	0.000
285	A	285	ALA	0	0.020	-0.010	8.609	0.098	0.098	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.032	-0.017	11.493	0.041	0.041	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.019	0.010	12.364	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.820	-0.888	12.103	-0.172	-0.172	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.756	-0.835	13.718	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.782	-0.880	15.206	-0.101	-0.101	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.019	-0.013	10.623	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.046	-0.033	14.696	0.025	0.025	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.062	0.005	15.845	0.021	0.021	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.033	-0.008	16.782	0.026	0.026	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.830	-0.912	15.094	0.021	0.021	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.016	-0.008	11.369	0.026	0.026	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.053	-0.030	13.349	0.048	0.048	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.879	0.952	15.823	-0.068	-0.068	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.100	-0.034	10.345	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	300	CYS	-1	-0.900	-0.937	9.945	0.708	0.708	0.000	0.000	0.000	0.000
301	A	403	HOH	0	-0.015	-0.025	19.503	0.001	0.001	0.000	0.000	0.000	0.000
302	A	405	HOH	0	-0.004	-0.018	46.514	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	408	HOH	0	-0.053	-0.051	21.874	0.000	0.000	0.000	0.000	0.000	0.000
304	A	410	HOH	0	-0.045	-0.044	38.152	0.001	0.001	0.000	0.000	0.000	0.000
305	A	412	HOH	0	-0.059	-0.046	34.206	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	413	HOH	0	-0.022	-0.028	46.192	0.000	0.000	0.000	0.000	0.000	0.000
307	A	415	HOH	0	-0.018	-0.026	32.643	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	417	HOH	0	-0.001	-0.004	20.128	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	421	HOH	0	-0.017	-0.024	54.266	0.000	0.000	0.000	0.000	0.000	0.000
310	A	424	HOH	0	-0.018	-0.034	13.855	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	427	HOH	0	-0.034	-0.027	39.465	0.001	0.001	0.000	0.000	0.000	0.000
312	A	428	HOH	0	-0.024	-0.021	23.006	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	429	HOH	0	-0.006	-0.021	31.366	0.002	0.002	0.000	0.000	0.000	0.000
314	A	430	HOH	0	-0.022	-0.023	33.613	0.000	0.000	0.000	0.000	0.000	0.000
315	A	431	HOH	0	-0.056	-0.047	51.395	0.000	0.000	0.000	0.000	0.000	0.000
316	A	433	HOH	0	0.010	0.008	41.702	0.000	0.000	0.000	0.000	0.000	0.000
317	A	434	HOH	0	-0.029	-0.033	23.977	0.000	0.000	0.000	0.000	0.000	0.000
318	A	435	HOH	0	-0.003	-0.016	32.246	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	437	HOH	0	0.031	0.017	24.756	0.002	0.002	0.000	0.000	0.000	0.000
320	A	439	HOH	0	0.005	0.002	41.608	0.000	0.000	0.000	0.000	0.000	0.000
321	A	440	HOH	0	0.020	0.007	20.219	0.006	0.006	0.000	0.000	0.000	0.000
322	A	442	HOH	0	-0.025	-0.016	17.829	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	444	HOH	0	-0.035	-0.026	20.785	0.001	0.001	0.000	0.000	0.000	0.000
324	A	445	HOH	0	-0.001	-0.006	41.555	0.000	0.000	0.000	0.000	0.000	0.000
325	A	447	HOH	0	0.029	0.018	52.216	0.000	0.000	0.000	0.000	0.000	0.000
326	A	448	HOH	0	-0.008	-0.015	14.839	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	449	HOH	0	-0.015	-0.018	33.296	0.000	0.000	0.000	0.000	0.000	0.000
328	A	453	HOH	0	0.034	0.021	30.496	0.000	0.000	0.000	0.000	0.000	0.000
329	A	455	HOH	0	0.045	0.020	26.691	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	462	HOH	0	-0.046	-0.030	23.338	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)