FMO DATABASE

FMODB ID: 9GL42

Calculation Name: 7NIJ-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7NIJ

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	343
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4341521.533486
FMO2-HF: Nuclear repulsion	4218324.619969
FMO2-HF: Total energy	-123196.913518
FMO2-MP2: Total energy	-123542.812331

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.
-21.59	-16.606	11.389	-8.198	-8.178	-0.032

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 : 0.011 / q_NPA : 0.012

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	0.036	0.009	2.565	-8.637	-3.574	0.380	-3.172	-2.271	-0.010
4	A	4	ARG	1	0.918	0.952	5.276	2.086	2.125	-0.001	-0.004	-0.033	0.000
5	A	5	LYS	1	0.897	0.943	8.546	1.037	1.037	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.047	-0.021	10.299	0.113	0.113	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.014	0.021	13.356	0.027	0.027	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.007	-0.011	16.740	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.011	-0.015	18.312	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.020	20.715	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.016	0.020	23.918	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.871	0.932	26.147	0.108	0.108	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.027	26.931	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.814	-0.872	25.670	-0.147	-0.147	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.042	-0.008	29.812	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.026	-0.015	32.391	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.022	31.093	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.014	-0.007	34.269	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.035	0.014	37.338	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.021	-0.017	39.583	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.056	0.033	42.267	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.062	-0.014	44.948	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.014	0.005	47.950	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	-0.011	47.035	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.034	0.008	43.374	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.008	-0.020	40.053	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.042	-0.017	38.014	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.042	-0.026	34.073	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.017	0.001	36.606	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.006	32.632	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.016	36.165	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.005	0.003	34.092	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.779	-0.889	38.212	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.842	-0.905	41.180	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.018	-0.014	41.986	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.001	39.817	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.012	0.011	37.778	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	0.004	38.339	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.035	0.020	37.271	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.862	0.910	40.034	0.107	0.107	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.009	-0.008	38.816	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.010	0.006	42.648	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.062	-0.036	44.198	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.068	-0.020	46.353	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.007	-0.010	47.105	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.029	-0.001	46.476	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.882	-0.943	47.460	-0.088	-0.088	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.860	-0.918	49.607	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.019	-0.007	43.104	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.026	0.011	46.906	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.034	-0.037	49.088	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.028	0.042	47.446	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.022	-0.014	50.723	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.025	-0.036	45.013	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.863	-0.938	50.536	-0.071	-0.071	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.857	-0.924	53.073	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.057	-0.043	50.710	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.027	-0.018	49.480	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.004	-0.003	52.532	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.911	0.964	55.998	0.063	0.063	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.867	0.970	50.616	0.075	0.075	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.010	-0.009	54.499	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.024	0.007	52.205	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.033	0.012	51.604	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.013	52.327	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.011	0.013	46.958	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.009	-0.001	47.178	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.010	42.257	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.042	-0.029	42.360	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.063	0.033	39.239	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.010	38.101	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.039	-0.027	38.896	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.005	0.003	42.305	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.002	0.013	43.706	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.007	0.005	42.112	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.860	0.921	46.551	0.044	0.044	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.014	0.007	47.174	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.058	-0.045	49.658	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	-0.013	50.599	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.858	0.933	48.863	0.062	0.062	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.020	0.010	48.102	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.020	0.019	46.057	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.012	-0.007	42.386	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.023	-0.008	42.264	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.017	0.005	40.618	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.011	0.004	38.437	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.032	-0.013	41.576	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.920	0.964	41.777	0.086	0.086	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.028	-0.026	43.961	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.840	0.920	45.038	0.058	0.058	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.024	0.009	44.120	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.837	-0.914	47.397	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.026	-0.008	44.496	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	0.003	43.014	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.015	36.383	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	-0.003	39.490	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.902	0.953	34.342	0.069	0.069	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.023	0.022	34.324	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.044	-0.005	30.975	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.825	0.851	31.099	0.078	0.078	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.087	-0.059	31.293	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.878	0.899	29.052	0.123	0.123	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.021	-0.007	32.171	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.010	0.002	28.819	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.834	0.905	31.751	0.148	0.148	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.012	0.003	26.004	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.013	27.726	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.020	-0.010	26.843	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.082	0.039	23.647	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.014	0.012	22.005	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.030	17.898	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.022	-0.010	20.970	0.040	0.040	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	0.023	19.613	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.007	21.669	0.037	0.037	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.009	0.005	23.600	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.037	0.034	25.709	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.022	0.008	27.600	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.084	0.043	30.864	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.012	-0.014	33.636	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.036	0.016	35.599	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.086	-0.019	33.518	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.013	-0.027	28.263	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.030	-0.015	28.058	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.005	0.003	23.966	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.014	0.001	19.767	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.035	-0.026	18.891	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.045	0.014	15.851	0.098	0.098	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.075	-0.021	18.566	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.059	0.023	20.059	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.008	0.020	21.819	0.016	0.016	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.831	21.550	0.421	0.421	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.024	25.372	0.027	0.027	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.051	-0.001	28.453	0.011	0.011	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.015	-0.004	29.904	0.016	0.016	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.013	-0.007	29.596	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.005	0.003	25.219	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.871	0.927	23.917	0.410	0.410	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	-0.002	24.705	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.019	-0.023	25.983	0.026	0.026	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.074	0.031	28.330	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.005	0.001	28.325	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.024	0.007	23.584	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.061	0.040	27.136	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.046	-0.006	29.796	0.019	0.019	0.000	0.000	0.000	0.000
145	A	145	CYS	0	0.012	-0.002	32.504	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.033	0.004	34.690	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.044	-0.010	29.368	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.007	-0.017	29.182	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.016	-0.022	26.164	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.044	-0.039	23.209	0.022	0.022	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.049	0.015	21.671	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.019	22.264	0.026	0.026	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.876	-0.935	22.275	-0.130	-0.130	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.026	0.011	23.327	0.018	0.018	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.844	-0.919	24.918	-0.070	-0.070	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.784	-0.799	27.534	-0.098	-0.098	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.014	-0.006	27.019	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.013	0.009	26.963	0.014	0.014	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.053	0.020	27.542	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.006	0.011	27.051	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.020	-0.007	28.396	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.038	0.041	30.458	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.058	0.067	27.341	0.014	0.014	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.765	0.878	32.629	0.158	0.158	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.001	0.006	35.284	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.817	-0.904	32.402	-0.217	-0.217	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.020	-0.013	34.610	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.013	-0.010	35.924	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.024	34.062	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.004	0.013	32.604	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.038	-0.002	29.142	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.007	0.000	29.437	0.023	0.023	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.034	0.014	31.154	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.022	-0.006	33.126	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.056	-0.023	33.974	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.724	-0.837	33.346	-0.147	-0.147	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.020	-0.023	32.324	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.904	-0.929	35.877	-0.092	-0.092	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.010	-0.003	38.027	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.030	-0.038	38.151	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.037	-0.002	36.415	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.060	-0.010	31.087	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.063	0.025	34.438	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.062	-0.020	35.784	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.014	-0.003	33.968	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.009	0.003	39.329	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.727	-0.801	41.014	-0.118	-0.118	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.922	0.967	42.252	0.109	0.109	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.012	0.000	43.142	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.032	-0.025	43.615	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.017	0.002	42.493	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.001	0.017	39.964	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.000	38.776	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.019	0.014	33.893	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.000	-0.004	35.294	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.010	-0.007	31.696	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.809	-0.875	27.043	-0.345	-0.345	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.017	0.018	27.610	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.010	21.413	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.044	-0.009	21.092	0.029	0.029	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.020	-0.021	20.586	-0.060	-0.060	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.022	0.005	20.092	-0.039	-0.039	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.032	0.022	17.469	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.014	15.809	-0.106	-0.106	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.012	-0.011	15.372	-0.095	-0.095	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.016	14.572	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.004	-0.016	10.187	0.013	0.013	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	-0.004	10.570	-0.274	-0.274	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.033	10.800	-0.075	-0.075	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.043	0.024	7.736	0.097	0.097	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	-0.004	6.535	-0.459	-0.459	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.041	-0.013	6.031	-0.356	-0.356	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.032	-0.005	6.435	0.272	0.272	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.067	-0.023	2.045	-4.709	-5.212	6.539	-2.495	-3.542	0.010
215	A	215	GLY	0	0.035	0.015	2.166	-7.021	-6.823	4.473	-2.500	-2.172	-0.032
216	A	216	ASP	-1	-0.850	-0.921	4.810	-2.512	-2.417	-0.001	-0.006	-0.089	0.000
217	A	217	ARG	1	0.890	0.913	6.517	0.280	0.280	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.057	-0.035	9.594	0.248	0.248	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.028	0.018	9.465	0.117	0.117	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.006	0.023	12.350	0.044	0.044	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.011	0.002	15.543	0.061	0.061	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.827	0.894	19.181	0.138	0.138	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.033	-0.002	22.171	0.026	0.026	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.053	0.023	23.312	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.033	-0.025	24.645	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.004	-0.014	27.239	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.029	27.071	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.007	-0.004	29.163	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.832	-0.892	30.107	-0.147	-0.147	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.056	-0.031	22.740	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.032	0.006	27.686	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.014	0.006	29.534	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.030	-0.014	26.384	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.020	0.009	26.359	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.026	0.008	27.300	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.883	0.956	29.554	0.220	0.220	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.011	-0.011	25.645	0.014	0.014	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.041	-0.019	26.632	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.032	0.003	20.359	-0.040	-0.040	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.822	-0.879	25.615	-0.284	-0.284	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.021	-0.006	26.785	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.005	0.006	23.101	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	0.000	26.860	0.025	0.025	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.006	-0.015	27.087	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.801	-0.888	27.467	-0.158	-0.158	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.004	0.011	23.555	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.015	22.820	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.827	-0.895	23.118	-0.139	-0.139	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.052	-0.014	21.423	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.026	-0.009	17.386	-0.024	-0.024	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.008	0.014	18.689	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.007	-0.020	17.465	0.021	0.021	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.053	0.035	12.601	0.031	0.031	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.059	-0.034	15.285	0.024	0.024	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.041	-0.029	17.648	0.033	0.033	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.056	-0.017	11.130	-0.065	-0.065	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.023	-0.035	11.385	0.053	0.053	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.007	0.015	13.923	0.023	0.023	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.015	0.003	13.477	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.044	0.049	17.435	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.088	0.040	19.875	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.011	20.921	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.839	-0.909	19.751	-0.158	-0.158	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.009	0.027	13.254	-0.038	-0.038	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.032	18.335	-0.042	-0.042	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.013	-0.011	21.380	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.016	-0.016	16.630	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.005	-0.003	18.042	-0.020	-0.020	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.886	0.947	19.292	0.217	0.217	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.815	-0.883	20.115	-0.266	-0.266	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.004	0.003	15.051	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.055	-0.021	19.364	0.007	0.007	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.084	-0.040	22.327	0.019	0.019	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.014	-0.001	21.697	0.039	0.039	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.001	0.008	20.267	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.019	0.010	14.019	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.054	-0.025	16.695	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.020	0.011	17.550	0.021	0.021	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.866	0.954	12.688	0.436	0.436	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.015	-0.005	9.299	0.078	0.078	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.029	-0.008	8.521	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.017	0.012	4.536	-0.093	-0.001	-0.001	-0.021	-0.071	0.000
283	A	283	GLY	0	-0.044	-0.013	6.740	0.247	0.247	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.010	0.001	8.760	0.436	0.436	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.030	-0.004	11.939	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.074	-0.028	14.813	0.121	0.121	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.010	0.004	14.652	-0.157	-0.157	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.811	-0.883	12.486	-1.262	-1.262	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.767	-0.829	15.627	-0.554	-0.554	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.784	-0.866	16.242	-0.526	-0.526	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.014	0.006	10.592	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.002	-0.007	14.958	0.038	0.038	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	-0.002	15.333	-0.063	-0.063	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.014	0.006	15.564	0.008	0.008	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.741	-0.800	14.065	-0.488	-0.488	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.019	0.007	9.953	-0.032	-0.032	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.025	0.010	11.020	0.038	0.038	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.796	0.886	12.912	0.482	0.482	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.072	-0.025	8.871	0.144	0.144	0.000	0.000	0.000	0.000
300	A	300	CYS	-1	-0.919	-0.933	7.995	-0.072	-0.072	0.000	0.000	0.000	0.000
301	A	402	HOH	0	-0.058	-0.053	21.253	0.002	0.002	0.000	0.000	0.000	0.000
302	A	416	HOH	0	-0.041	-0.043	25.381	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	417	HOH	0	-0.005	-0.028	29.223	0.000	0.000	0.000	0.000	0.000	0.000
304	A	419	HOH	0	-0.032	-0.026	30.822	0.006	0.006	0.000	0.000	0.000	0.000
305	A	425	HOH	0	-0.007	-0.010	19.119	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	427	HOH	0	-0.015	-0.010	19.207	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	434	HOH	0	-0.039	-0.034	20.909	0.017	0.017	0.000	0.000	0.000	0.000
308	A	435	HOH	0	-0.020	-0.021	9.560	-0.051	-0.051	0.000	0.000	0.000	0.000
309	A	445	HOH	0	-0.072	-0.057	17.241	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	446	HOH	0	-0.059	-0.051	29.076	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	448	HOH	0	-0.008	-0.046	42.865	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	449	HOH	0	-0.017	-0.015	18.569	0.022	0.022	0.000	0.000	0.000	0.000
313	A	450	HOH	0	-0.017	-0.029	34.179	0.003	0.003	0.000	0.000	0.000	0.000
314	A	452	HOH	0	-0.013	-0.034	15.057	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	454	HOH	0	-0.020	-0.029	32.543	0.001	0.001	0.000	0.000	0.000	0.000
316	A	457	HOH	0	0.030	0.019	19.237	-0.029	-0.029	0.000	0.000	0.000	0.000
317	A	460	HOH	0	-0.023	-0.028	32.611	0.002	0.002	0.000	0.000	0.000	0.000
318	A	462	HOH	0	0.035	0.018	23.051	0.006	0.006	0.000	0.000	0.000	0.000
319	A	468	HOH	0	-0.051	-0.044	31.637	0.001	0.001	0.000	0.000	0.000	0.000
320	A	469	HOH	0	-0.029	-0.036	15.776	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	471	HOH	0	0.003	-0.009	24.417	0.004	0.004	0.000	0.000	0.000	0.000
322	A	475	HOH	0	-0.002	-0.007	26.479	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	486	HOH	0	-0.041	-0.035	31.827	0.004	0.004	0.000	0.000	0.000	0.000
324	A	489	HOH	0	0.004	-0.007	41.201	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	491	HOH	0	-0.012	-0.018	12.544	-0.042	-0.042	0.000	0.000	0.000	0.000
326	A	492	HOH	0	-0.029	-0.038	41.457	0.000	0.000	0.000	0.000	0.000	0.000
327	A	494	HOH	0	0.005	-0.003	41.295	0.001	0.001	0.000	0.000	0.000	0.000
328	A	498	HOH	0	0.010	0.010	15.502	0.015	0.015	0.000	0.000	0.000	0.000
329	A	511	HOH	0	-0.016	-0.019	20.835	0.005	0.005	0.000	0.000	0.000	0.000
330	A	514	HOH	0	-0.031	-0.024	15.362	0.018	0.018	0.000	0.000	0.000	0.000
331	A	522	HOH	0	-0.060	-0.046	25.239	0.004	0.004	0.000	0.000	0.000	0.000
332	A	529	HOH	0	0.001	-0.010	24.165	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	537	HOH	0	-0.006	-0.017	24.286	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	540	HOH	0	-0.010	-0.014	31.293	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	551	HOH	0	0.003	-0.005	50.373	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	552	HOH	0	0.036	0.025	12.708	-0.060	-0.060	0.000	0.000	0.000	0.000
337	A	554	HOH	0	0.008	-0.015	18.425	-0.034	-0.034	0.000	0.000	0.000	0.000
338	A	557	HOH	0	-0.020	-0.016	17.204	-0.030	-0.030	0.000	0.000	0.000	0.000
339	A	562	HOH	0	-0.001	-0.003	35.615	0.002	0.002	0.000	0.000	0.000	0.000
340	A	573	HOH	0	-0.007	-0.012	14.755	0.030	0.030	0.000	0.000	0.000	0.000
341	A	590	HOH	0	0.037	0.025	34.278	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	607	HOH	0	-0.027	-0.029	21.690	0.000	0.000	0.000	0.000	0.000	0.000
343	A	608	HOH	0	-0.006	-0.004	24.511	-0.005	-0.005	0.000	0.000	0.000	0.000

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