FMO DATABASE

FMODB ID: YY9Y2

Calculation Name: 7VK0-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK0

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	-4235266.422308
FMO2-HF: Nuclear repulsion	4113058.443901
FMO2-HF: Total energy	-122207.978407
FMO2-MP2: Total energy	-122550.994043

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.
-6.136	-1.979	1.042	-2.266	-2.93	0.001

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 : 0.002

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	0.042	0.022	3.820	-3.530	-0.641	-0.025	-1.650	-1.214	0.004
4	A	4	ARG	1	0.955	0.974	7.114	0.407	0.407	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.843	0.907	9.681	-0.361	-0.361	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.037	-0.006	13.201	-0.035	-0.035	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.036	0.036	15.365	0.027	0.027	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.018	-0.004	19.105	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.008	-0.014	20.915	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.035	0.000	23.442	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.029	26.648	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.861	0.913	28.270	0.171	0.171	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.019	29.261	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.796	-0.862	28.419	-0.096	-0.096	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.085	-0.032	32.579	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.024	-0.011	34.867	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.026	0.023	33.754	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.005	36.934	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.025	0.009	39.936	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.022	-0.016	42.198	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.024	0.016	44.657	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.008	0.011	47.364	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.005	0.006	49.957	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.003	-0.012	49.987	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.037	0.004	45.195	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.001	-0.015	42.472	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.039	-0.012	39.983	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.066	-0.036	36.398	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.006	38.945	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.002	35.110	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.025	-0.023	38.517	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.017	0.010	36.263	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.824	-0.899	40.427	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.769	-0.869	43.403	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.019	-0.007	44.123	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.008	-0.001	42.253	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.027	-0.016	39.940	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.024	0.007	40.590	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.016	-0.001	38.928	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.859	0.922	41.688	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.003	-0.003	40.018	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.000	0.001	44.500	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.055	-0.037	45.961	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.073	-0.018	47.713	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.020	-0.010	48.794	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.028	-0.007	48.045	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.919	-0.972	49.023	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.827	-0.887	51.012	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.009	-0.007	44.015	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.015	0.026	47.534	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.055	-0.035	49.397	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.026	0.035	48.005	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.010	0.018	51.243	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.030	-0.030	45.987	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.822	-0.897	51.752	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.831	-0.867	54.681	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.005	-0.004	51.919	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.005	51.303	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.003	0.017	54.526	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.778	0.866	57.756	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.840	0.936	53.017	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.020	-0.009	56.848	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.037	0.010	54.741	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.022	0.017	54.375	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.037	-0.014	54.575	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.004	0.004	49.414	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.000	0.013	48.850	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.018	0.003	44.876	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.044	-0.034	45.220	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.052	0.028	42.305	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.013	0.010	41.920	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.001	-0.007	42.655	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	0.002	45.770	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.005	0.006	46.880	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.023	-0.004	44.908	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.868	0.910	49.451	0.029	0.029	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.011	0.011	49.930	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.051	-0.032	52.413	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.000	-0.008	53.288	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.014	51.049	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	0.008	49.727	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.004	0.004	47.535	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.033	-0.003	43.273	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.025	-0.019	43.333	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.003	0.012	41.559	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.009	-0.005	39.879	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	-0.015	43.149	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.950	44.270	0.025	0.025	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.010	46.173	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.817	0.910	47.371	0.031	0.031	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.007	-0.014	46.704	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.822	-0.909	49.880	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.048	-0.006	47.388	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	0.006	45.688	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.026	-0.024	38.897	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.001	0.002	42.087	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.910	0.964	36.819	0.070	0.070	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.048	0.027	37.073	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.036	-0.006	33.263	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.972	0.976	32.907	0.114	0.114	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.051	-0.043	33.308	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.842	0.907	29.419	0.106	0.106	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.012	-0.012	33.759	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.000	0.001	29.762	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.821	0.888	32.635	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.030	-0.008	26.703	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.028	0.001	28.135	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.016	0.008	26.780	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.028	0.019	22.578	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.021	-0.003	21.499	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.005	-0.011	18.154	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.020	-0.016	21.507	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.048	0.029	21.406	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.000	0.011	23.457	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.004	0.004	25.625	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.040	27.804	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.061	-0.012	29.585	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.047	0.018	30.534	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.003	0.004	35.770	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.021	0.008	38.120	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.038	-0.008	35.846	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.028	-0.032	30.843	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.048	-0.014	30.059	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.006	26.044	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.029	-0.015	22.390	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.046	-0.013	20.708	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.074	0.042	17.322	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.050	-0.015	19.639	0.031	0.031	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.046	0.018	19.794	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.029	0.018	21.809	0.015	0.015	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.784	0.859	19.900	-0.154	-0.154	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.049	0.012	24.206	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.063	-0.008	27.375	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.018	-0.026	29.274	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.027	-0.013	28.840	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.043	0.010	26.047	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.898	0.940	22.850	-0.173	-0.173	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.059	0.028	23.496	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.042	-0.016	25.375	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.032	-0.032	27.177	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.052	0.043	30.681	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.046	0.009	33.344	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.050	0.020	37.008	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.008	0.017	32.553	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.038	-0.001	34.511	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.051	0.012	36.215	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.053	-0.028	31.261	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.008	-0.014	31.361	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.017	27.920	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.036	25.522	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.032	0.018	22.919	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.039	-0.012	23.955	0.009	0.009	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.773	-0.885	23.802	-0.154	-0.154	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.012	-0.008	23.900	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.884	-0.941	27.215	-0.165	-0.165	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.086	-0.011	29.209	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.006	0.010	28.741	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.014	-0.011	28.315	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.043	0.015	29.239	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.011	28.371	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.008	0.026	29.714	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.028	31.679	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.028	0.018	32.244	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.778	0.886	33.967	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.027	0.012	36.004	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.878	-0.930	33.050	0.059	0.059	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.051	-0.025	33.473	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.027	-0.014	34.764	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.050	-0.018	31.433	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.026	0.027	30.937	0.011	0.011	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.056	-0.016	28.085	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.016	0.010	28.961	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.055	0.020	31.082	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	0.004	33.507	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.049	-0.019	34.738	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.744	-0.857	34.412	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.020	-0.022	34.022	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.913	-0.940	37.357	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.023	-0.002	39.176	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.007	-0.017	38.902	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.053	0.003	36.814	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.065	-0.018	32.015	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.058	0.026	34.622	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.052	-0.027	35.520	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.038	-0.010	33.471	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.030	0.008	39.086	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.740	-0.804	41.443	0.012	0.012	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.897	0.950	42.915	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.010	-0.001	41.533	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.029	-0.014	43.933	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.002	-0.002	42.418	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.004	-0.001	39.179	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.008	-0.009	37.673	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.012	0.016	32.301	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.023	0.012	33.588	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.001	-0.012	28.948	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.832	-0.892	24.692	0.140	0.140	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.021	-0.042	25.266	0.012	0.012	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.008	18.815	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.011	-0.008	19.817	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.003	-0.040	19.112	0.022	0.022	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.015	0.003	18.800	0.012	0.012	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.006	-0.011	16.685	-0.041	-0.041	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.000	0.017	14.194	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.003	-0.001	13.744	0.031	0.031	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.046	0.029	14.514	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.024	0.011	7.437	-0.064	-0.064	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	-0.009	9.614	0.032	0.032	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.037	-0.047	10.807	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.044	0.027	8.659	-0.054	-0.054	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.022	-0.016	6.376	-0.220	-0.220	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.045	-0.019	7.208	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.033	0.000	8.999	0.021	0.021	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.053	-0.025	3.652	-1.024	-0.984	0.002	-0.042	0.000	0.000
215	A	215	GLY	0	0.004	0.011	4.864	-0.065	0.110	-0.001	-0.009	-0.165	0.000
216	A	216	ASP	-1	-0.872	-0.945	4.821	2.188	2.243	-0.001	-0.007	-0.047	0.000
217	A	217	ARG	1	0.950	0.958	7.263	-0.306	-0.306	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.032	-0.016	8.020	-0.225	-0.225	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.020	0.010	8.906	-0.044	-0.044	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.022	0.004	13.618	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.029	-0.028	15.979	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.900	0.952	19.771	-0.175	-0.175	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.038	-0.014	22.656	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.061	0.003	23.118	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.071	-0.034	24.468	0.008	0.008	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.013	-0.009	27.084	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.069	0.017	26.417	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.012	28.669	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.839	-0.888	29.475	0.088	0.088	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.027	-0.013	21.483	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.038	0.006	26.681	0.018	0.018	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.009	0.009	28.279	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.015	-0.005	25.437	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.060	0.033	24.464	0.011	0.011	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	0.009	25.570	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.815	0.904	28.016	-0.120	-0.120	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.011	0.005	23.232	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.049	-0.016	24.162	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	-0.006	18.078	0.016	0.016	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.851	-0.877	23.882	0.080	0.080	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.030	0.006	24.845	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.025	-0.022	22.532	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.012	-0.035	26.165	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.004	-0.028	27.261	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.814	-0.891	28.151	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.008	0.002	23.424	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.030	-0.016	23.350	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.829	-0.913	23.935	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.058	-0.022	21.319	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.016	17.808	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.029	19.829	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.005	-0.021	19.364	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.034	0.028	14.210	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.050	-0.017	16.742	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.036	0.001	19.281	0.012	0.012	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.016	-0.010	13.342	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.060	-0.034	13.615	0.012	0.012	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.034	0.013	16.406	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.057	-0.024	15.269	0.018	0.018	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.116	0.068	19.119	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.070	0.025	20.444	0.020	0.020	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.011	21.190	0.021	0.021	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.837	-0.897	20.517	0.099	0.099	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.003	0.009	13.832	0.050	0.050	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.072	-0.033	18.257	0.033	0.033	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.013	20.818	0.017	0.017	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.031	0.013	16.333	0.016	0.016	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.009	0.011	16.161	0.037	0.037	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.921	0.965	17.906	-0.132	-0.132	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.795	-0.877	19.119	0.261	0.261	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.018	-0.001	13.402	0.022	0.022	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.046	-0.011	17.503	0.018	0.018	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.130	-0.048	20.138	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.043	-0.007	19.269	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.015	0.023	17.846	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.022	-0.018	11.070	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.009	-0.014	14.021	0.047	0.047	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.008	-0.006	14.420	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.860	0.952	9.930	-0.834	-0.834	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.004	-0.007	6.263	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.002	0.001	6.108	0.035	0.035	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.005	0.009	2.315	-0.868	-0.111	1.032	-0.753	-1.035	-0.003
283	A	283	GLY	0	-0.021	-0.005	3.322	1.027	1.139	0.033	0.243	-0.387	0.000
284	A	284	SER	0	-0.020	-0.007	4.332	-1.709	-1.580	0.002	-0.048	-0.082	0.000
285	A	285	ALA	0	0.003	-0.010	7.936	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.030	-0.018	10.854	-0.211	-0.211	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.011	0.009	11.171	0.130	0.130	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.779	-0.884	10.781	0.314	0.314	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.757	-0.826	12.990	0.160	0.160	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.827	-0.901	15.076	0.098	0.098	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.014	-0.009	11.111	-0.064	-0.064	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.021	-0.015	14.915	0.015	0.015	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.056	0.001	16.231	-0.034	-0.034	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.013	0.007	16.920	-0.045	-0.045	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.844	-0.912	15.354	-0.229	-0.229	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.008	0.007	11.545	-0.071	-0.071	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.018	0.002	13.311	-0.066	-0.066	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.775	0.894	15.772	0.316	0.316	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.095	-0.047	11.440	0.079	0.079	0.000	0.000	0.000	0.000
300	A	300	CYS	-1	-0.921	-0.940	10.562	-0.899	-0.899	0.000	0.000	0.000	0.000
301	A	404	HOH	0	-0.062	-0.045	34.238	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	408	HOH	0	-0.019	-0.044	13.808	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	411	HOH	0	-0.050	-0.047	21.405	0.002	0.002	0.000	0.000	0.000	0.000
304	A	412	HOH	0	0.025	0.015	19.979	0.009	0.009	0.000	0.000	0.000	0.000
305	A	413	HOH	0	-0.021	-0.024	33.999	0.002	0.002	0.000	0.000	0.000	0.000
306	A	414	HOH	0	-0.018	-0.024	32.463	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	415	HOH	0	-0.057	-0.046	28.264	0.000	0.000	0.000	0.000	0.000	0.000
308	A	420	HOH	0	-0.013	-0.024	31.455	0.001	0.001	0.000	0.000	0.000	0.000
309	A	423	HOH	0	-0.020	-0.016	54.198	0.000	0.000	0.000	0.000	0.000	0.000
310	A	424	HOH	0	-0.057	-0.050	51.347	0.001	0.001	0.000	0.000	0.000	0.000
311	A	425	HOH	0	-0.032	-0.028	22.480	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	426	HOH	0	-0.015	-0.020	56.778	0.000	0.000	0.000	0.000	0.000	0.000
313	A	427	HOH	0	-0.023	-0.023	26.696	0.005	0.005	0.000	0.000	0.000	0.000
314	A	428	HOH	0	0.006	0.006	41.745	0.002	0.002	0.000	0.000	0.000	0.000
315	A	430	HOH	0	0.015	0.011	17.097	0.006	0.006	0.000	0.000	0.000	0.000
316	A	431	HOH	0	-0.063	-0.048	21.680	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	432	HOH	0	0.017	0.007	20.608	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	434	HOH	0	-0.011	-0.017	23.342	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	436	HOH	0	0.023	0.010	22.056	0.007	0.007	0.000	0.000	0.000	0.000
320	A	437	HOH	0	-0.029	-0.021	20.997	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	438	HOH	0	-0.026	-0.034	42.777	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	439	HOH	0	-0.031	-0.021	5.623	-0.143	-0.143	0.000	0.000	0.000	0.000
323	A	440	HOH	0	-0.014	-0.035	43.624	0.001	0.001	0.000	0.000	0.000	0.000
324	A	442	HOH	0	0.034	0.023	41.688	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	445	HOH	0	-0.019	-0.021	15.094	0.002	0.002	0.000	0.000	0.000	0.000
326	A	447	HOH	0	-0.002	-0.001	23.587	0.004	0.004	0.000	0.000	0.000	0.000
327	A	449	HOH	0	0.027	0.016	52.462	0.000	0.000	0.000	0.000	0.000	0.000
328	A	450	HOH	0	-0.008	-0.018	46.011	0.001	0.001	0.000	0.000	0.000	0.000
329	A	453	HOH	0	0.035	0.021	37.440	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	454	HOH	0	-0.041	-0.028	23.582	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)