FMO DATABASE

FMODB ID: N3G6Q

Calculation Name: 5RFE-A-Xray108

Preferred Name:

Target Type:

Ligand Name: n-[(4-cyanophenyl)methyl]morpholine-4-carboxamide

ligand 3-letter code: JGG

PDB ID: 5RFE

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

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 the main chain for receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	336
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4452547.770514
FMO2-HF: Nuclear repulsion	4328239.129681
FMO2-HF: Total energy	-124308.640833
FMO2-MP2: Total energy	-124658.709568

3D Structure

Snapshot

Ligand structure

JGG

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.
-51.546	-32.329	24.685	-9.194	-34.706	-0.038

Interactive mode: IFIE and PIEDA for fragment #336(A:404:JGG )

Summations of interaction energy for fragment #336(A:404:JGG )

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.
-51.546	-32.329	24.685	-9.194	-34.706	0.038

Interaction energy analysis for fragmet #336(A:404:JGG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.011

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].
1	A	1	SER	0	0.006	0.005	38.421	-0.003	-0.003	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.050	-0.018	34.864	-0.006	-0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.005	-0.010	29.665	0.008	0.008	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.946	0.959	26.912	-0.072	-0.072	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.889	0.950	22.069	-0.200	-0.200	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.013	0.011	24.500	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.022	21.716	0.030	0.030	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.015	23.292	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.019	0.005	24.082	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.020	21.566	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.032	23.240	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.856	0.922	25.396	-0.220	-0.220	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.041	0.026	18.849	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.789	-0.868	20.894	0.039	0.039	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.047	-0.010	21.960	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.034	-0.010	20.288	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.020	14.908	0.068	0.068	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	-0.002	16.220	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.016	-0.014	14.010	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.018	11.912	0.116	0.116	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.027	0.020	11.977	-0.307	-0.307	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.038	-0.002	11.106	0.321	0.321	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	-0.002	11.584	-0.321	-0.321	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.004	-0.011	10.447	0.251	0.251	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.035	0.006	6.472	-0.405	-0.405	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.004	-0.009	9.088	0.553	0.553	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.053	-0.028	5.803	-0.514	-0.514	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.066	-0.037	9.754	0.233	0.233	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.008	11.152	0.192	0.192	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	-0.010	13.814	-0.071	-0.071	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.007	-0.007	16.501	0.022	0.022	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.019	-0.012	19.047	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.780	-0.881	21.911	0.338	0.338	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.867	-0.909	24.357	0.206	0.206	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	0.003	18.203	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.006	15.390	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.011	0.015	13.757	0.070	0.070	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.026	0.002	10.189	-0.198	-0.198	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.024	0.012	5.420	0.388	0.388	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.874	0.926	6.934	-4.571	-4.571	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.066	-0.057	2.511	-7.238	-5.304	3.720	-1.226	-4.428	0.008
42	A	42	VAL	0	0.016	0.014	5.254	-1.928	-1.843	0.000	-0.001	-0.084	0.000
43	A	43	ILE	0	-0.053	-0.040	7.428	-0.358	-0.358	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.092	-0.035	5.553	0.667	0.667	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.002	-0.004	6.791	-0.851	-0.851	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.025	-0.047	3.695	-0.728	-0.530	0.002	-0.062	-0.139	0.000
47	A	47	GLU	-1	-0.818	-0.900	4.427	-3.600	-3.420	0.000	-0.018	-0.162	0.000
48	A	48	ASP	-1	-0.802	-0.894	7.339	-1.388	-1.388	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.035	-0.003	2.507	-3.492	-1.092	5.615	-1.448	-6.567	0.010
50	A	50	LEU	0	0.009	0.023	4.927	0.937	1.124	0.000	-0.005	-0.182	0.000
51	A	51	ASN	0	-0.093	-0.065	6.950	0.792	0.792	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.028	0.044	6.771	0.024	0.024	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.015	-0.018	10.062	0.545	0.545	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.030	5.093	-0.705	-0.610	0.000	-0.003	-0.092	0.000
55	A	55	GLU	-1	-0.786	-0.878	11.628	0.662	0.662	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.856	-0.921	15.182	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.067	-0.045	10.099	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.002	-0.010	13.363	-0.131	-0.131	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.003	0.014	15.012	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.861	0.939	16.667	0.170	0.170	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.866	0.958	12.189	0.816	0.816	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.016	0.007	17.348	0.099	0.099	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.029	0.017	18.868	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.051	0.042	19.769	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.035	-0.021	16.756	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.006	12.444	-0.124	-0.124	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.007	0.011	16.099	0.093	0.093	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.012	0.021	16.261	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.029	-0.013	18.071	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.038	19.199	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.014	21.291	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.010	-0.012	21.421	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.010	0.002	23.867	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.029	-0.018	20.448	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.018	0.013	20.996	0.032	0.032	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.926	0.976	22.391	0.032	0.032	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.028	0.020	18.778	0.048	0.048	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.032	-0.027	22.071	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.003	22.163	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.035	-0.019	16.553	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.010	0.009	17.251	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.013	0.014	11.743	0.148	0.148	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.034	0.026	13.258	-0.246	-0.246	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.037	-0.019	11.707	0.166	0.166	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.016	-0.002	6.304	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.009	0.005	7.572	0.775	0.775	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.013	-0.009	10.158	-0.270	-0.270	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.947	12.701	-0.793	-0.793	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.019	14.285	-0.084	-0.084	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.849	0.923	17.981	-0.218	-0.218	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.005	-0.006	20.684	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.868	-0.935	23.341	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.049	-0.025	25.939	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.034	0.002	25.615	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.007	-0.011	23.065	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	0.002	25.948	0.019	0.019	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.851	0.920	26.111	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.000	0.006	24.447	0.026	0.026	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.049	-0.012	24.140	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.900	0.918	26.284	-0.197	-0.197	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.064	-0.050	21.351	0.028	0.028	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.956	0.972	22.964	-0.412	-0.412	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.011	18.074	0.028	0.028	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.009	-0.001	18.913	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.900	12.838	-1.658	-1.658	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.038	-0.017	16.440	-0.114	-0.114	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.046	0.010	18.094	0.109	0.109	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.009	18.718	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.028	0.003	19.716	-0.068	-0.068	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.044	-0.011	20.678	-0.082	-0.082	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.023	-0.033	19.979	0.066	0.066	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.000	0.001	14.077	0.028	0.028	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.004	0.013	19.634	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.010	13.141	0.104	0.104	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.012	16.449	-0.095	-0.095	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.050	12.060	0.040	0.040	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	-0.003	12.213	0.015	0.015	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.053	0.022	7.783	-0.135	-0.135	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.006	0.006	11.308	-0.055	-0.055	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.037	0.016	13.267	0.079	0.079	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.061	-0.018	15.200	0.107	0.107	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.006	-0.021	15.605	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.084	-0.038	14.039	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.034	0.005	16.231	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.008	16.667	0.030	0.030	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	-0.004	11.620	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.014	0.017	18.490	0.057	0.057	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.023	0.002	15.676	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.033	0.014	18.344	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.024	0.024	12.829	0.074	0.074	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.720	0.811	16.094	-0.594	-0.594	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.042	0.015	17.355	0.122	0.122	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.038	0.019	15.687	0.116	0.116	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.006	-0.017	13.256	0.172	0.172	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.029	-0.015	11.080	0.318	0.318	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	-0.009	11.553	-0.114	-0.114	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.876	0.934	12.440	-0.409	-0.409	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.005	11.280	0.014	0.014	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.027	-0.024	9.828	-0.151	-0.151	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.030	-0.018	6.406	0.286	0.286	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.071	0.051	4.916	-0.495	-0.495	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.061	0.023	2.577	-6.474	-3.628	1.767	-1.486	-3.128	0.001
143	A	143	GLY	0	0.048	0.024	4.018	-0.126	0.118	0.009	-0.062	-0.191	0.000
144	A	144	SER	0	-0.032	-0.025	6.135	0.373	0.373	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.027	0.007	5.084	0.027	0.245	0.001	-0.021	-0.197	0.000
146	A	146	GLY	0	0.049	0.002	7.425	-0.309	-0.309	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.037	-0.018	9.965	-0.067	-0.067	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.027	-0.026	11.401	0.404	0.404	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.024	13.915	-0.164	-0.164	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.032	15.833	0.062	0.062	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.003	-0.014	19.223	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.055	-0.023	22.727	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.935	-0.955	25.914	0.294	0.294	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.072	0.034	29.056	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.869	-0.925	30.195	0.208	0.208	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.023	-0.008	26.012	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.005	0.004	21.400	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.013	-0.001	22.061	0.020	0.020	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.056	0.012	16.772	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.005	0.019	16.225	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.012	0.022	8.993	0.330	0.330	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.041	0.051	8.666	-0.217	-0.217	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.031	0.020	5.652	2.041	2.041	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.767	0.888	2.664	-10.885	-9.628	0.941	-0.659	-1.539	0.011
165	A	165	MET	0	0.041	0.035	2.435	-6.067	-3.610	5.437	-1.850	-6.043	0.003
166	A	166	GLU	-1	-0.856	-0.911	3.034	-8.196	-6.039	0.149	-0.805	-1.501	-0.006
167	A	167	LEU	0	-0.015	-0.004	4.370	0.671	0.984	0.000	-0.023	-0.290	0.000
168	A	168	PRO	0	0.016	-0.001	6.398	-0.434	-0.434	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.028	-0.018	7.436	-0.215	-0.215	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.012	0.013	7.082	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.028	0.003	8.168	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.040	-0.035	6.422	0.422	0.422	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.052	0.024	6.315	-0.064	-0.064	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.018	-0.007	6.053	1.322	1.322	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.060	-0.024	6.737	-0.112	-0.112	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.715	-0.837	9.307	1.430	1.430	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.019	-0.022	11.722	0.321	0.321	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.969	-0.972	14.038	0.910	0.910	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.007	-0.005	10.152	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.005	-0.009	9.777	0.591	0.591	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.012	-0.010	3.139	-1.069	-0.129	0.148	-0.330	-0.759	0.005
182	A	182	TYR	0	-0.048	-0.013	9.343	-0.788	-0.788	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.052	0.018	10.528	0.294	0.294	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.022	-0.006	11.914	0.204	0.204	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.042	-0.006	6.982	-0.094	-0.094	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.065	0.027	6.451	0.136	0.136	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.715	-0.783	2.573	5.040	6.312	3.183	-1.631	-2.824	0.014
188	A	188	ARG	1	0.879	0.944	3.364	-2.916	-4.034	-0.014	2.228	-1.096	0.000
189	A	189	GLN	0	0.006	-0.001	2.531	-7.817	-4.558	3.662	-1.878	-5.043	-0.009
190	A	190	THR	0	-0.014	-0.016	3.378	0.479	0.535	0.063	0.158	-0.276	0.001
191	A	191	ALA	0	-0.011	-0.007	6.330	0.155	0.155	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.035	0.021	4.567	0.547	0.635	0.000	-0.003	-0.084	0.000
193	A	193	ALA	0	-0.005	0.004	8.885	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.010	0.005	11.944	0.122	0.122	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.015	0.006	13.301	-0.113	-0.113	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.001	-0.012	16.934	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.815	-0.882	18.004	0.531	0.531	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.024	-0.038	19.743	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.009	-0.006	22.640	0.021	0.021	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.037	-0.009	21.378	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.013	-0.028	25.671	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.011	27.828	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.005	-0.007	24.418	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.010	0.027	28.392	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.002	-0.003	30.356	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.022	30.896	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.004	-0.001	29.818	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.004	31.960	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.032	34.999	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.018	33.333	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	-0.009	34.530	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.013	0.017	36.094	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.006	0.001	37.784	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.073	-0.046	36.246	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.019	-0.003	38.689	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.831	-0.900	35.810	0.084	0.084	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.852	0.892	39.032	-0.089	-0.089	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.037	-0.022	35.783	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.013	0.004	37.323	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.010	40.178	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.003	0.007	42.386	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.921	0.950	45.065	-0.080	-0.080	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.034	-0.009	44.544	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	-0.003	44.895	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.044	-0.045	40.610	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.024	0.012	42.676	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.079	0.036	36.549	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.006	0.003	38.040	0.014	0.014	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.827	-0.881	39.095	0.159	0.159	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.031	0.015	33.540	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.028	0.001	34.322	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	0.007	34.534	0.009	0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.012	-0.007	35.506	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	-0.003	31.617	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.015	0.009	30.633	0.017	0.017	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.901	0.968	30.434	-0.151	-0.151	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.025	-0.020	30.550	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.034	-0.006	25.389	0.017	0.017	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	-0.003	26.229	0.018	0.018	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.865	-0.896	24.375	0.492	0.492	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.019	-0.002	27.634	-0.031	-0.031	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.015	-0.005	30.133	0.018	0.018	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.032	-0.002	31.164	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.011	-0.030	33.748	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.853	-0.916	32.037	0.324	0.324	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.012	-0.002	27.961	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.011	32.804	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.832	-0.907	36.023	0.229	0.229	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.065	-0.032	30.192	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.038	-0.019	33.217	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.043	0.037	35.999	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	-0.024	37.108	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.013	34.324	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.044	-0.025	38.945	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.013	41.523	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.050	-0.020	39.696	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.038	-0.042	40.930	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.012	0.020	44.094	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.019	0.005	42.423	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.070	0.063	42.658	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.059	0.023	37.484	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.012	-0.010	39.813	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.787	-0.877	41.687	0.135	0.135	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.024	0.015	37.748	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.051	-0.032	37.665	0.006	0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.010	0.018	38.696	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.008	-0.013	39.587	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.015	-0.007	32.578	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.864	0.938	36.096	-0.150	-0.150	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.847	-0.939	37.896	0.118	0.118	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.005	0.010	34.647	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.062	-0.023	31.554	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.098	-0.043	34.538	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.092	-0.057	37.449	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.042	0.035	34.025	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.034	-0.024	31.214	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.099	-0.048	34.968	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.006	0.008	34.336	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.883	0.960	35.349	-0.081	-0.081	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.011	31.495	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.014	0.005	32.260	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.002	0.009	31.441	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.045	-0.013	30.317	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.016	26.326	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.022	-0.001	27.990	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.045	-0.011	23.289	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.004	-0.020	28.005	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.859	24.447	0.187	0.187	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.707	-0.807	23.255	0.367	0.367	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.792	-0.879	19.440	0.470	0.470	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.032	-0.012	23.804	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.019	0.016	24.996	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.056	0.004	27.697	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.010	28.166	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.734	-0.806	26.069	0.335	0.335	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	0.003	29.428	-0.022	-0.022	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.027	32.628	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.905	0.970	27.012	-0.316	-0.316	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.001	-0.020	28.951	-0.031	-0.031	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.076	-0.040	33.240	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.083	-0.058	36.491	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.017	0.004	35.846	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.072	-0.041	33.465	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.929	-0.956	32.931	0.184	0.184	0.000	0.000	0.000	0.000
305	A	550	HOH	0	0.000	-0.013	20.908	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	552	HOH	0	-0.008	-0.028	15.480	0.058	0.058	0.000	0.000	0.000	0.000
307	A	564	HOH	0	-0.004	-0.024	23.708	0.008	0.008	0.000	0.000	0.000	0.000
308	A	567	HOH	0	-0.045	-0.033	45.245	0.000	0.000	0.000	0.000	0.000	0.000
309	A	571	HOH	0	-0.031	-0.024	9.892	-0.071	-0.071	0.000	0.000	0.000	0.000
310	A	584	HOH	0	-0.052	-0.043	17.085	-0.025	-0.025	0.000	0.000	0.000	0.000
311	A	587	HOH	0	-0.016	-0.009	21.378	0.026	0.026	0.000	0.000	0.000	0.000
312	A	590	HOH	0	-0.023	-0.036	24.820	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	595	HOH	0	-0.037	-0.042	17.040	0.000	0.000	0.000	0.000	0.000	0.000
314	A	598	HOH	0	-0.056	-0.049	24.621	0.005	0.005	0.000	0.000	0.000	0.000
315	A	604	HOH	0	-0.013	-0.017	13.607	-0.078	-0.078	0.000	0.000	0.000	0.000
316	A	606	HOH	0	-0.042	-0.034	13.224	0.120	0.120	0.000	0.000	0.000	0.000
317	A	608	HOH	0	-0.027	-0.034	16.266	0.061	0.061	0.000	0.000	0.000	0.000
318	A	615	HOH	0	-0.023	-0.035	4.078	-0.272	-0.123	0.002	-0.069	-0.081	0.000
319	A	621	HOH	0	-0.060	-0.044	24.406	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	625	HOH	0	-0.022	-0.046	27.862	0.005	0.005	0.000	0.000	0.000	0.000
321	A	627	HOH	0	-0.011	-0.010	25.668	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	630	HOH	0	-0.023	-0.019	24.529	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	643	HOH	0	-0.016	-0.026	9.482	0.226	0.226	0.000	0.000	0.000	0.000
324	A	646	HOH	0	-0.001	-0.002	21.627	0.023	0.023	0.000	0.000	0.000	0.000
325	A	649	HOH	0	-0.020	-0.017	45.928	0.002	0.002	0.000	0.000	0.000	0.000
326	A	659	HOH	0	-0.014	-0.014	16.632	-0.038	-0.038	0.000	0.000	0.000	0.000
327	A	661	HOH	0	-0.005	-0.012	25.165	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	672	HOH	0	0.002	-0.009	9.518	0.117	0.117	0.000	0.000	0.000	0.000
329	A	676	HOH	0	0.008	0.005	8.495	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	681	HOH	0	-0.009	-0.011	27.846	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	697	HOH	0	0.034	0.020	43.101	0.001	0.001	0.000	0.000	0.000	0.000
332	A	705	HOH	0	0.001	-0.034	6.580	-0.221	-0.221	0.000	0.000	0.000	0.000
333	A	713	HOH	0	0.005	-0.006	41.164	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	723	HOH	0	0.016	0.004	28.808	0.000	0.000	0.000	0.000	0.000	0.000
335	A	803	HOH	0	-0.023	-0.017	24.430	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #336(A:404:JGG )