FMO DATABASE

FMODB ID: 43Q3N

Calculation Name: 7VK8-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK8

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	364
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4466226.237967
FMO2-HF: Nuclear repulsion	4340129.755427
FMO2-HF: Total energy	-126096.48254
FMO2-MP2: Total energy	-126450.190977

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.
-3.703	0.29	0.064	-2.164	-1.891	0.007

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 : 0.025 / q_NPA : 0.014

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	0.004	0.001	3.791	-3.963	-1.163	-0.018	-1.611	-1.171	0.009
4	A	4	ARG	1	0.933	0.962	6.725	1.071	1.071	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.834	0.913	10.017	0.232	0.232	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.000	0.011	9.064	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.033	0.026	13.228	0.066	0.066	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.005	-0.010	15.619	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.006	-0.007	16.376	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.009	-0.016	18.839	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.024	0.024	22.170	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.897	0.936	22.206	0.283	0.283	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.041	0.027	25.078	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.849	-0.915	24.571	-0.225	-0.225	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.039	0.007	28.311	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.056	-0.032	30.316	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.024	0.010	30.550	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.005	33.411	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.000	0.004	37.108	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.004	-0.001	39.416	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.024	0.001	42.016	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	CYS	0	0.017	0.013	45.123	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.006	0.026	48.107	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.025	0.006	48.195	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.018	0.006	43.284	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.013	0.008	40.671	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.052	-0.016	38.652	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.038	-0.024	34.807	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.007	36.282	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	-0.001	31.511	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.037	-0.032	34.967	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.007	-0.002	32.570	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.809	-0.900	36.488	-0.102	-0.102	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.762	-0.852	38.894	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.027	-0.014	40.539	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	0.003	39.261	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.017	0.021	36.949	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.008	37.791	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.013	0.006	37.805	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.849	0.897	40.449	0.066	0.066	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.023	-0.025	39.866	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.034	0.021	43.110	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.066	-0.039	44.874	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.088	-0.030	47.243	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.005	-0.017	47.763	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.026	0.006	48.480	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.906	-0.940	49.512	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.791	-0.866	50.651	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.047	-0.016	43.550	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.014	0.014	48.652	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.051	-0.045	50.827	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.012	0.027	49.155	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.033	-0.023	51.880	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.016	-0.040	46.149	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.849	-0.916	51.335	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.840	-0.893	53.602	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.041	-0.024	51.993	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.009	-0.010	49.015	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.036	0.047	53.039	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.873	0.948	56.557	0.043	0.043	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.853	0.941	51.126	0.054	0.054	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.032	0.003	54.688	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.057	0.009	52.164	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.039	0.010	51.805	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.011	0.005	52.233	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.031	0.013	46.463	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.004	0.004	46.647	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.041	0.014	41.333	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.010	0.001	41.421	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.026	0.011	38.553	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.033	0.011	38.229	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.005	0.005	38.839	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.017	0.014	41.515	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.025	-0.015	42.618	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.006	0.009	41.400	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.883	0.934	45.690	0.061	0.061	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.031	-0.008	46.362	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.040	-0.027	48.592	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.022	-0.013	49.207	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.015	0.014	47.925	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.002	0.001	47.057	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.000	0.021	46.111	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.007	0.006	41.108	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.000	-0.002	42.295	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.008	-0.006	41.293	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.028	-0.015	38.814	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.011	0.007	41.942	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.952	41.774	0.076	0.076	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.021	43.054	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.886	0.949	43.965	0.068	0.068	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.002	0.002	42.820	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.840	-0.927	46.012	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.066	-0.029	43.360	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.023	0.002	41.103	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.012	-0.001	34.538	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.002	-0.006	36.679	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.853	0.914	31.342	0.138	0.138	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.021	0.006	31.696	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.034	-0.003	28.230	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.934	0.949	28.211	0.162	0.162	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.037	-0.012	28.338	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.973	0.973	27.625	0.162	0.162	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.020	-0.013	30.662	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.011	-0.005	27.652	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.895	31.155	0.095	0.095	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.033	-0.003	26.140	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.037	0.009	28.143	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.007	-0.007	27.516	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.071	0.038	24.754	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.005	0.004	22.592	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.024	18.526	0.024	0.024	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.026	-0.004	21.283	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.033	0.016	19.288	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.007	21.643	0.024	0.024	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.002	23.900	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.032	0.033	25.896	0.018	0.018	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.025	0.008	28.294	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.054	0.015	30.842	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.006	-0.001	34.553	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.031	0.015	35.234	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.041	-0.006	32.784	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.007	-0.009	27.191	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.073	-0.052	28.262	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.005	24.200	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.016	19.721	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.054	-0.033	19.509	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.034	0.014	16.784	0.015	0.015	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.047	-0.006	19.437	0.023	0.023	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.007	21.188	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.046	0.007	22.956	0.018	0.018	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.772	0.853	23.888	0.117	0.117	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.053	0.018	27.176	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.080	-0.019	30.056	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.010	-0.013	31.557	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.026	-0.011	31.342	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	-0.008	27.258	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.870	0.931	26.245	0.110	0.110	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.047	0.029	25.978	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.025	-0.012	27.179	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.003	0.007	28.866	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.057	31.958	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.062	0.032	34.830	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.049	0.023	37.572	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.065	-0.038	32.516	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.018	0.016	33.752	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.047	0.017	35.361	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.047	-0.021	29.874	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.000	-0.004	28.393	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.020	-0.014	26.141	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.044	-0.035	21.507	0.016	0.016	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.048	0.002	21.081	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.041	-0.019	20.012	0.030	0.030	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.913	-0.952	20.016	-0.251	-0.251	0.000	0.000	0.000	0.000
154	A	154	NME	0	0.016	0.032	19.209	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	154	ACE	0	0.072	0.025	23.075	0.003	0.003	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.854	-0.875	22.488	-0.190	-0.190	0.000	0.000	0.000	0.000
157	A	156	CYS	0	-0.027	0.002	24.060	0.017	0.017	0.000	0.000	0.000	0.000
158	A	157	VAL	0	0.007	0.012	24.314	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	158	SER	0	0.006	-0.005	25.365	0.025	0.025	0.000	0.000	0.000	0.000
160	A	159	PHE	0	0.037	0.019	26.469	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	160	CYS	0	-0.012	0.022	27.029	0.004	0.004	0.000	0.000	0.000	0.000
162	A	161	TYR	0	0.002	0.022	28.748	0.008	0.008	0.000	0.000	0.000	0.000
163	A	162	MET	0	0.038	0.040	30.653	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	163	HIS	0	0.049	0.047	31.922	0.009	0.009	0.000	0.000	0.000	0.000
165	A	164	HIS	1	0.801	0.885	33.682	0.100	0.100	0.000	0.000	0.000	0.000
166	A	165	MET	0	0.012	0.011	36.971	0.005	0.005	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.837	-0.885	34.707	-0.096	-0.096	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.009	0.001	36.588	0.006	0.006	0.000	0.000	0.000	0.000
169	A	168	PRO	0	0.030	0.005	38.093	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	THR	0	-0.016	-0.005	36.613	0.001	0.001	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.024	0.019	34.944	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.020	0.009	31.686	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	172	HIS	0	0.011	-0.012	30.841	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	173	ALA	0	0.040	0.012	32.788	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	GLY	0	-0.001	-0.018	34.343	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.039	-0.010	35.166	0.003	0.003	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.727	-0.845	33.456	-0.111	-0.111	0.000	0.000	0.000	0.000
178	A	177	LEU	0	-0.026	-0.028	32.314	0.005	0.005	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.920	-0.939	35.643	-0.085	-0.085	0.000	0.000	0.000	0.000
180	A	179	GLY	0	-0.015	0.001	37.937	0.006	0.006	0.000	0.000	0.000	0.000
181	A	180	ASN	0	0.002	-0.015	38.365	0.009	0.009	0.000	0.000	0.000	0.000
182	A	181	PHE	0	0.046	0.004	37.194	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.051	-0.012	31.218	0.002	0.002	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.045	0.015	35.461	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	PRO	0	-0.056	-0.026	37.288	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.036	-0.016	35.576	0.004	0.004	0.000	0.000	0.000	0.000
187	A	186	VAL	0	0.031	0.005	40.891	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.739	-0.844	42.148	-0.069	-0.069	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.917	0.965	43.632	0.049	0.049	0.000	0.000	0.000	0.000
190	A	189	GLN	0	0.030	0.012	44.970	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	190	THR	0	-0.013	-0.015	45.630	0.004	0.004	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.006	-0.008	44.619	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	192	GLN	0	-0.015	0.011	41.962	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.003	0.002	41.281	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.039	0.023	35.937	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	195	GLY	0	0.016	0.008	37.035	0.004	0.004	0.000	0.000	0.000	0.000
197	A	196	THR	0	0.012	0.001	35.204	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	ASP	-1	-0.832	-0.896	29.345	-0.092	-0.092	0.000	0.000	0.000	0.000
199	A	198	THR	0	0.024	0.017	29.588	0.006	0.006	0.000	0.000	0.000	0.000
200	A	199	THR	0	-0.034	-0.021	23.685	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	200	ILE	0	-0.029	-0.005	22.812	0.005	0.005	0.000	0.000	0.000	0.000
202	A	201	THR	0	0.013	-0.019	22.396	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.021	0.004	20.963	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	203	ASN	0	0.003	-0.009	18.573	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.013	0.027	17.258	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.028	-0.016	17.149	0.008	0.008	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.019	0.016	15.021	0.003	0.003	0.000	0.000	0.000	0.000
208	A	207	TRP	0	-0.015	-0.008	12.839	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	208	LEU	0	0.027	0.009	12.240	0.019	0.019	0.000	0.000	0.000	0.000
210	A	209	TYR	0	-0.002	-0.022	12.156	0.039	0.039	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.037	0.028	8.643	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.021	0.008	7.538	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.011	-0.004	8.204	0.167	0.167	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.058	-0.025	5.388	0.093	0.093	0.000	0.000	0.000	0.000
215	A	214	ASN	0	-0.096	-0.068	3.322	-0.843	0.206	0.081	-0.507	-0.622	-0.002
216	A	215	GLY	0	-0.033	-0.004	4.645	1.202	1.228	-0.001	0.000	-0.024	0.000
217	A	216	ASP	-1	-0.834	-0.914	7.215	0.525	0.525	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.912	0.949	8.208	-0.466	-0.466	0.000	0.000	0.000	0.000
219	A	218	TRP	0	-0.031	-0.023	12.930	-0.059	-0.059	0.000	0.000	0.000	0.000
220	A	219	PHE	0	0.001	0.001	12.973	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.035	-0.010	14.200	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	221	ASN	0	0.040	0.022	18.067	0.006	0.006	0.000	0.000	0.000	0.000
223	A	222	ARG	1	0.931	0.966	21.826	-0.088	-0.088	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.073	-0.026	24.810	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	224	THR	0	0.043	0.009	25.240	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	225	THR	0	-0.052	-0.039	26.542	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	226	THR	0	0.012	0.005	28.588	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.072	0.026	28.200	0.001	0.001	0.000	0.000	0.000	0.000
229	A	228	ASN	0	0.006	0.010	30.468	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.837	-0.886	31.660	0.008	0.008	0.000	0.000	0.000	0.000
231	A	230	PHE	0	0.035	0.022	24.583	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	ASN	0	0.024	-0.005	29.458	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	LEU	0	0.001	0.020	31.239	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	233	VAL	0	0.012	0.014	29.379	0.001	0.001	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.022	0.009	28.337	0.001	0.001	0.000	0.000	0.000	0.000
236	A	235	MET	0	0.041	0.029	29.831	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.919	0.973	33.188	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	237	TYR	0	-0.058	-0.027	28.941	0.002	0.002	0.000	0.000	0.000	0.000
239	A	238	ASN	0	-0.051	-0.016	29.938	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	239	TYR	0	0.024	-0.001	23.201	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.810	-0.852	27.067	-0.094	-0.094	0.000	0.000	0.000	0.000
242	A	241	PRO	0	-0.011	-0.006	28.589	0.000	0.000	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.009	-0.009	24.143	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	243	THR	0	0.020	-0.017	27.900	0.007	0.007	0.000	0.000	0.000	0.000
245	A	244	GLN	0	0.015	-0.013	27.565	0.003	0.003	0.000	0.000	0.000	0.000
246	A	245	ASP	-1	-0.733	-0.818	27.349	-0.081	-0.081	0.000	0.000	0.000	0.000
247	A	246	HIS	0	0.018	0.016	24.088	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	247	VAL	0	-0.019	-0.008	22.894	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	248	ASP	-1	-0.844	-0.918	22.927	-0.078	-0.078	0.000	0.000	0.000	0.000
250	A	249	ILE	0	-0.053	-0.023	20.293	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.047	-0.021	17.850	-0.026	-0.026	0.000	0.000	0.000	0.000
252	A	251	GLY	0	0.022	0.021	18.649	0.003	0.003	0.000	0.000	0.000	0.000
253	A	252	PRO	0	-0.005	-0.019	16.157	0.011	0.011	0.000	0.000	0.000	0.000
254	A	253	LEU	0	0.021	0.013	12.385	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	254	SER	0	-0.034	-0.010	14.913	0.021	0.021	0.000	0.000	0.000	0.000
256	A	255	ALA	0	-0.027	-0.019	17.305	0.020	0.020	0.000	0.000	0.000	0.000
257	A	256	GLN	0	-0.060	-0.032	9.845	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	257	THR	0	-0.011	-0.028	11.112	0.027	0.027	0.000	0.000	0.000	0.000
259	A	258	GLY	0	-0.001	0.018	13.584	0.037	0.037	0.000	0.000	0.000	0.000
260	A	259	ILE	0	-0.008	0.008	14.310	0.018	0.018	0.000	0.000	0.000	0.000
261	A	260	ALA	0	0.049	0.041	17.836	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	261	VAL	0	0.064	0.023	20.323	0.005	0.005	0.000	0.000	0.000	0.000
263	A	262	LEU	0	0.011	-0.005	21.541	0.002	0.002	0.000	0.000	0.000	0.000
264	A	263	ASP	-1	-0.814	-0.904	21.509	0.030	0.030	0.000	0.000	0.000	0.000
265	A	264	MET	0	-0.029	0.003	14.588	0.023	0.023	0.000	0.000	0.000	0.000
266	A	265	CYS	0	-0.059	-0.036	19.881	0.002	0.002	0.000	0.000	0.000	0.000
267	A	266	ALA	0	-0.002	0.005	22.939	0.003	0.003	0.000	0.000	0.000	0.000
268	A	267	SER	0	0.008	0.006	19.553	0.013	0.013	0.000	0.000	0.000	0.000
269	A	268	LEU	0	0.000	0.004	20.613	0.007	0.007	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.828	0.917	22.007	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.892	-0.958	24.176	0.074	0.074	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.015	-0.002	18.474	0.004	0.004	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.055	-0.020	23.176	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	273	GLN	0	-0.025	-0.002	25.884	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	274	ASN	0	-0.028	-0.022	26.498	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	275	GLY	0	0.010	0.028	25.076	0.008	0.008	0.000	0.000	0.000	0.000
277	A	276	MET	0	0.006	-0.008	17.690	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	277	ASN	0	-0.069	-0.036	21.307	0.016	0.016	0.000	0.000	0.000	0.000
279	A	278	GLY	0	0.009	0.011	22.589	0.009	0.009	0.000	0.000	0.000	0.000
280	A	279	ARG	1	0.897	0.959	15.863	-0.273	-0.273	0.000	0.000	0.000	0.000
281	A	280	THR	0	0.005	-0.005	14.029	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	281	ILE	0	-0.020	-0.002	12.458	0.058	0.058	0.000	0.000	0.000	0.000
283	A	282	LEU	0	-0.016	-0.015	7.453	-0.055	-0.055	0.000	0.000	0.000	0.000
284	A	283	GLY	0	-0.018	0.007	10.513	-0.097	-0.097	0.000	0.000	0.000	0.000
285	A	284	SER	0	0.014	0.024	12.783	-0.076	-0.076	0.000	0.000	0.000	0.000
286	A	285	ALA	0	0.014	-0.007	15.936	0.039	0.039	0.000	0.000	0.000	0.000
287	A	286	LEU	0	-0.027	-0.011	18.672	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	287	LEU	0	0.009	0.000	18.219	0.004	0.004	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.829	-0.898	15.412	-0.228	-0.228	0.000	0.000	0.000	0.000
290	A	289	ASP	-1	-0.747	-0.833	18.151	-0.129	-0.129	0.000	0.000	0.000	0.000
291	A	290	GLU	-1	-0.777	-0.883	18.301	-0.222	-0.222	0.000	0.000	0.000	0.000
292	A	291	PHE	0	-0.024	-0.018	12.241	-0.055	-0.055	0.000	0.000	0.000	0.000
293	A	292	THR	0	0.001	0.002	15.960	0.034	0.034	0.000	0.000	0.000	0.000
294	A	293	PRO	0	0.044	-0.006	15.606	-0.051	-0.051	0.000	0.000	0.000	0.000
295	A	294	PHE	0	0.022	0.005	15.046	-0.035	-0.035	0.000	0.000	0.000	0.000
296	A	295	ASP	-1	-0.743	-0.830	14.003	-0.458	-0.458	0.000	0.000	0.000	0.000
297	A	296	VAL	0	0.001	0.004	9.911	-0.139	-0.139	0.000	0.000	0.000	0.000
298	A	297	VAL	0	0.027	0.018	9.832	-0.150	-0.150	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.833	0.901	10.791	0.485	0.485	0.000	0.000	0.000	0.000
300	A	299	GLN	0	-0.016	-0.009	6.807	-0.302	-0.302	0.000	0.000	0.000	0.000
301	A	300	CYS	0	-0.063	-0.039	5.698	-0.541	-0.541	0.000	0.000	0.000	0.000
302	A	301	SER	0	-0.017	0.000	6.596	0.238	0.238	0.000	0.000	0.000	0.000
303	A	302	GLY	0	-0.012	0.012	8.268	0.132	0.132	0.000	0.000	0.000	0.000
304	A	303	VAL	0	-0.018	0.003	8.870	0.127	0.127	0.000	0.000	0.000	0.000
305	A	304	THR	0	0.004	-0.001	12.617	-0.068	-0.068	0.000	0.000	0.000	0.000
306	A	305	PHE	0	-0.057	-0.024	14.642	0.027	0.027	0.000	0.000	0.000	0.000
307	A	306	GLN	-1	-0.901	-0.936	18.325	-0.272	-0.272	0.000	0.000	0.000	0.000
308	A	402	HOH	0	0.000	-0.027	55.494	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	403	HOH	0	-0.018	-0.031	46.736	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	404	HOH	0	-0.034	-0.036	35.338	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	405	HOH	0	-0.024	-0.032	25.426	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	407	HOH	0	0.037	0.022	33.218	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	408	HOH	0	0.010	-0.001	28.347	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	409	HOH	0	-0.037	-0.035	16.323	0.000	0.000	0.000	0.000	0.000	0.000
315	A	410	HOH	0	0.031	0.017	23.247	0.004	0.004	0.000	0.000	0.000	0.000
316	A	411	HOH	0	-0.031	-0.039	49.322	0.000	0.000	0.000	0.000	0.000	0.000
317	A	412	HOH	0	-0.017	0.002	43.200	0.001	0.001	0.000	0.000	0.000	0.000
318	A	413	HOH	0	-0.062	-0.043	40.745	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	414	HOH	0	-0.024	-0.062	20.748	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	415	HOH	0	-0.049	-0.040	26.586	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	416	HOH	0	-0.074	-0.061	35.499	0.001	0.001	0.000	0.000	0.000	0.000
322	A	417	HOH	0	-0.021	-0.025	16.430	-0.020	-0.020	0.000	0.000	0.000	0.000
323	A	418	HOH	0	-0.038	-0.030	18.135	0.014	0.014	0.000	0.000	0.000	0.000
324	A	419	HOH	0	-0.021	-0.044	16.799	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	420	HOH	0	-0.007	0.000	15.201	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	421	HOH	0	-0.041	-0.026	9.467	0.061	0.061	0.000	0.000	0.000	0.000
327	A	422	HOH	0	-0.030	-0.030	31.195	0.002	0.002	0.000	0.000	0.000	0.000
328	A	423	HOH	0	-0.014	-0.017	24.488	0.006	0.006	0.000	0.000	0.000	0.000
329	A	424	HOH	0	0.000	-0.023	25.668	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	425	HOH	0	0.007	-0.006	3.800	0.434	0.552	0.002	-0.046	-0.074	0.000
331	A	426	HOH	0	-0.010	-0.011	24.456	0.001	0.001	0.000	0.000	0.000	0.000
332	A	427	HOH	0	-0.043	-0.039	53.905	0.001	0.001	0.000	0.000	0.000	0.000
333	A	429	HOH	0	-0.020	-0.021	24.652	0.003	0.003	0.000	0.000	0.000	0.000
334	A	430	HOH	0	-0.026	-0.028	31.843	0.003	0.003	0.000	0.000	0.000	0.000
335	A	431	HOH	0	-0.044	-0.043	43.849	0.002	0.002	0.000	0.000	0.000	0.000
336	A	432	HOH	0	0.014	0.012	27.960	0.003	0.003	0.000	0.000	0.000	0.000
337	A	433	HOH	0	-0.025	-0.024	48.358	0.001	0.001	0.000	0.000	0.000	0.000
338	A	434	HOH	0	-0.033	-0.028	31.601	0.002	0.002	0.000	0.000	0.000	0.000
339	A	435	HOH	0	0.019	0.001	39.838	0.000	0.000	0.000	0.000	0.000	0.000
340	A	436	HOH	0	-0.001	-0.007	29.768	0.002	0.002	0.000	0.000	0.000	0.000
341	A	437	HOH	0	-0.058	-0.050	27.328	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	438	HOH	0	-0.054	-0.038	37.043	0.002	0.002	0.000	0.000	0.000	0.000
343	A	439	HOH	0	0.011	-0.004	32.646	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	440	HOH	0	-0.053	-0.041	26.219	0.004	0.004	0.000	0.000	0.000	0.000
345	A	441	HOH	0	-0.057	-0.049	32.289	0.002	0.002	0.000	0.000	0.000	0.000
346	A	443	HOH	0	-0.051	-0.036	44.854	0.000	0.000	0.000	0.000	0.000	0.000
347	A	445	HOH	0	0.022	0.016	11.748	-0.015	-0.015	0.000	0.000	0.000	0.000
348	A	447	HOH	0	-0.073	-0.046	39.942	0.002	0.002	0.000	0.000	0.000	0.000
349	A	448	HOH	0	0.006	0.003	33.816	0.001	0.001	0.000	0.000	0.000	0.000
350	A	449	HOH	0	0.011	0.006	37.752	0.000	0.000	0.000	0.000	0.000	0.000
351	A	451	HOH	0	-0.030	-0.025	34.612	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	452	HOH	0	-0.021	-0.011	13.965	-0.039	-0.039	0.000	0.000	0.000	0.000
353	A	453	HOH	0	-0.028	-0.038	53.136	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	454	HOH	0	0.012	0.006	29.060	0.006	0.006	0.000	0.000	0.000	0.000
355	A	455	HOH	0	-0.048	-0.034	35.769	0.001	0.001	0.000	0.000	0.000	0.000
356	A	458	HOH	0	-0.039	-0.025	31.834	0.000	0.000	0.000	0.000	0.000	0.000
357	A	459	HOH	0	-0.043	-0.031	20.196	0.003	0.003	0.000	0.000	0.000	0.000
358	A	461	HOH	0	-0.027	-0.019	53.062	0.000	0.000	0.000	0.000	0.000	0.000
359	A	462	HOH	0	-0.010	-0.006	31.198	0.000	0.000	0.000	0.000	0.000	0.000
360	A	463	HOH	0	-0.026	-0.020	32.016	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	464	HOH	0	0.007	0.002	28.640	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	465	HOH	0	-0.002	-0.001	50.721	0.001	0.001	0.000	0.000	0.000	0.000
363	A	466	HOH	0	-0.033	-0.026	51.129	0.000	0.000	0.000	0.000	0.000	0.000
364	A	467	HOH	0	-0.009	-0.004	31.557	-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)