FMO DATABASE

FMODB ID: MMYJZ

Calculation Name: 5RFE-A-Xray170

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: 2020-11-02

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	OptH
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	336
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4451628.487143
FMO2-HF: Nuclear repulsion	4327320.765908
FMO2-HF: Total energy	-124307.721234
FMO2-MP2: Total energy	-124657.769028

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.
-46.001	-31.323	31.413	-9.156	-36.936	-0.033

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.
-46.001	-31.323	31.413	-9.156	-36.936	0.033

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 : 0.034 / q_NPA : 0.010

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	0.025	0.004	38.669	0.000	0.000	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.056	-0.012	35.058	-0.004	-0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.011	-0.008	30.263	0.008	0.008	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.937	0.954	26.669	-0.182	-0.182	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.931	0.977	22.193	-0.394	-0.394	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.019	0.008	24.676	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.031	0.019	21.910	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.011	-0.023	23.412	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.006	24.400	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.005	-0.039	21.475	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.032	23.238	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.916	0.943	25.260	-0.322	-0.322	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.027	18.794	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.792	-0.870	20.652	0.192	0.192	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.070	-0.021	21.709	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.026	-0.013	20.090	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.056	0.012	14.628	0.089	0.089	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.003	16.262	-0.079	-0.079	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.002	-0.005	14.172	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.018	12.036	0.090	0.090	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.031	0.025	12.098	-0.261	-0.261	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.041	-0.004	11.461	0.266	0.266	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.024	-0.006	12.131	-0.303	-0.303	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.015	-0.020	10.844	0.166	0.166	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.005	0.027	6.821	-0.437	-0.437	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	-0.014	9.012	0.527	0.527	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.069	-0.038	5.912	-0.442	-0.442	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.060	-0.030	9.723	0.091	0.091	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.006	11.129	0.272	0.272	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.008	13.817	-0.102	-0.102	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.008	16.332	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.021	-0.013	18.896	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.787	-0.882	21.723	0.465	0.465	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.930	-0.955	24.150	0.340	0.340	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.018	-0.008	17.972	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.008	15.451	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.011	0.014	13.469	0.082	0.082	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	-0.004	10.248	-0.234	-0.234	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.019	0.012	5.231	0.291	0.388	0.000	-0.002	-0.095	0.000
40	A	40	ARG	1	0.842	0.895	6.602	-5.154	-5.154	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.076	-0.053	2.373	-6.816	-6.401	6.692	-1.574	-5.533	0.009
42	A	42	VAL	0	0.018	0.016	5.683	-1.847	-1.847	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.052	-0.045	7.758	-0.488	-0.488	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.101	-0.031	6.059	0.510	0.510	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.041	0.037	7.549	-0.779	-0.779	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.012	-0.038	4.486	-0.576	-0.470	0.000	-0.031	-0.075	0.000
47	A	47	GLU	-1	-0.862	-0.939	4.845	-4.268	-4.149	0.000	-0.003	-0.116	0.000
48	A	48	ASP	-1	-0.814	-0.905	7.724	-1.635	-1.635	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.036	-0.006	2.595	-2.322	-0.975	6.311	-1.450	-6.208	0.010
50	A	50	LEU	0	0.017	0.025	5.072	0.368	0.565	0.000	-0.005	-0.192	0.000
51	A	51	ASN	0	-0.084	-0.030	6.687	0.873	0.873	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.035	0.057	6.594	0.125	0.125	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.027	0.020	9.822	0.524	0.524	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.028	-0.038	4.986	-0.446	-0.355	0.000	-0.004	-0.086	0.000
55	A	55	GLU	-1	-0.845	-0.917	11.437	0.653	0.653	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.890	-0.944	14.980	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.069	-0.045	10.702	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.016	-0.016	13.360	-0.105	-0.105	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.016	0.022	15.369	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.862	0.938	17.093	0.203	0.203	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.893	0.964	13.352	0.648	0.648	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.021	0.001	17.801	0.088	0.088	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.064	0.045	19.259	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.043	0.051	20.104	0.029	0.029	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.035	-0.008	17.086	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.005	0.005	12.853	-0.103	-0.103	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.012	0.015	16.360	0.073	0.073	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.023	0.014	16.439	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.029	-0.011	18.157	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.071	0.035	19.221	0.018	0.018	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.013	21.301	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.017	-0.019	21.508	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	0.004	23.991	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.047	-0.019	20.851	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.026	0.015	21.008	0.023	0.023	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.957	0.996	22.591	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.015	0.010	19.134	0.047	0.047	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.054	-0.046	22.340	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.030	-0.018	22.375	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.026	16.935	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.016	0.003	16.996	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.026	0.044	11.648	0.248	0.248	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.028	0.019	13.026	-0.236	-0.236	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.040	-0.012	11.497	0.203	0.203	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.010	0.008	6.114	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.010	0.006	7.332	1.058	1.058	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.005	-0.001	9.919	-0.351	-0.351	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.893	0.951	12.448	-1.006	-1.006	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	-0.017	14.590	-0.113	-0.113	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.973	0.999	17.917	-0.299	-0.299	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.008	20.892	-0.064	-0.064	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.904	-0.955	23.546	0.108	0.108	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.022	26.102	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	0.002	25.731	0.025	0.025	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.022	-0.024	22.791	-0.088	-0.088	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	0.006	25.904	0.018	0.018	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.885	0.944	26.116	-0.137	-0.137	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.001	0.001	24.260	0.037	0.037	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.050	-0.009	23.975	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.925	0.954	26.130	-0.282	-0.282	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.053	-0.043	21.357	0.040	0.040	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.967	0.975	22.851	-0.545	-0.545	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.002	0.013	17.932	0.040	0.040	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.008	-0.002	18.806	-0.062	-0.062	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.828	0.891	12.918	-1.814	-1.814	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.040	-0.019	16.541	-0.135	-0.135	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.039	0.006	18.086	0.093	0.093	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.004	18.799	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.023	-0.001	19.781	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.036	-0.018	20.566	-0.086	-0.086	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.040	-0.039	20.031	0.086	0.086	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.002	-0.003	14.322	0.028	0.028	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.008	0.000	19.671	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.013	13.639	0.113	0.113	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.015	16.786	-0.120	-0.120	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.049	0.040	12.043	0.072	0.072	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.025	0.010	12.076	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.037	0.020	7.068	-0.113	-0.113	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.004	0.008	11.213	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.029	0.011	13.228	0.063	0.063	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.062	-0.022	14.913	0.091	0.091	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.021	15.066	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.081	-0.037	13.771	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.033	0.007	15.922	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.007	16.703	0.051	0.051	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	0.001	12.028	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.017	0.028	18.742	0.070	0.070	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.010	0.014	15.955	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.020	0.002	18.551	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.025	0.029	13.002	0.112	0.112	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.731	0.838	16.205	-0.852	-0.852	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.040	0.017	17.464	0.124	0.124	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.029	0.020	15.879	0.124	0.124	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.001	-0.026	13.244	0.163	0.163	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.037	-0.022	11.362	0.345	0.345	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.006	-0.008	11.664	-0.175	-0.175	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.923	0.967	12.464	-0.571	-0.571	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.018	11.648	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.056	-0.041	10.058	-0.150	-0.150	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.012	-0.017	6.889	0.185	0.185	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.065	0.049	4.492	-0.503	-0.362	0.000	-0.007	-0.133	0.000
142	A	142	ASN	0	0.072	0.030	2.341	-6.375	-3.696	2.845	-1.937	-3.587	-0.009
143	A	143	GLY	0	0.034	0.017	3.324	0.671	0.562	0.064	0.271	-0.226	0.000
144	A	144	SER	0	-0.026	-0.030	5.960	0.565	0.565	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.019	0.012	4.641	-0.463	-0.241	0.005	-0.053	-0.174	0.000
146	A	146	GLY	0	0.048	0.000	7.165	-0.384	-0.384	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.039	-0.024	9.826	-0.176	-0.176	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.024	-0.022	11.342	0.471	0.471	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.020	-0.020	13.848	-0.183	-0.183	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.022	-0.030	15.802	0.052	0.052	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.013	-0.002	19.173	-0.089	-0.089	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.016	22.686	0.015	0.015	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.945	-0.955	25.854	0.387	0.387	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.079	0.033	28.990	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.907	-0.961	30.160	0.314	0.314	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.084	-0.034	26.805	0.019	0.019	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	-0.003	21.277	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.001	0.004	21.907	0.021	0.021	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.043	0.008	16.627	0.019	0.019	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.020	0.011	16.204	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.035	0.016	8.972	0.327	0.327	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.053	8.515	-0.230	-0.230	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.048	0.028	5.980	1.840	1.840	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.769	0.892	2.511	-13.433	-12.153	1.670	-0.943	-2.007	0.014
165	A	165	MET	0	0.013	0.022	2.728	-7.338	-4.519	5.144	-2.025	-5.938	0.003
166	A	166	GLU	-1	-0.860	-0.918	3.456	-3.135	-2.235	0.030	-0.167	-0.763	0.000
167	A	167	LEU	0	-0.023	-0.008	4.406	1.418	1.687	0.000	-0.010	-0.259	0.000
168	A	168	PRO	0	0.015	-0.002	6.175	-0.124	-0.124	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.030	-0.017	7.636	-0.194	-0.194	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.016	7.727	-0.150	-0.150	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.028	0.004	8.791	-0.155	-0.155	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.045	-0.029	6.638	0.539	0.539	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.049	0.019	6.450	-0.320	-0.320	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.016	-0.008	6.144	1.466	1.466	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.058	-0.024	6.657	-0.154	-0.154	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.736	-0.850	9.225	1.677	1.677	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.018	-0.031	11.581	0.382	0.382	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.970	-0.970	13.880	1.076	1.076	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.009	-0.011	9.979	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.012	0.003	9.614	0.697	0.697	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.019	-0.014	3.220	-1.036	-0.106	0.109	-0.329	-0.711	0.005
182	A	182	TYR	0	-0.060	-0.029	9.299	-0.864	-0.864	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.043	0.009	10.585	0.295	0.295	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.019	-0.005	11.585	0.199	0.199	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	0.001	6.861	-0.118	-0.118	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.039	0.025	5.784	0.308	0.308	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.697	-0.820	2.602	5.915	6.561	4.492	-1.745	-3.394	0.014
188	A	188	ARG	1	0.863	0.896	3.074	-1.820	-2.797	0.078	2.492	-1.593	-0.002
189	A	189	GLN	0	0.005	-0.004	2.256	-9.270	-5.206	3.784	-2.613	-5.235	-0.012
190	A	190	THR	0	-0.018	-0.014	2.933	2.378	1.309	0.172	1.236	-0.339	0.000
191	A	191	ALA	0	-0.008	-0.007	5.893	0.182	0.182	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.023	0.011	4.226	0.897	1.010	0.000	-0.007	-0.107	0.000
193	A	193	ALA	0	-0.002	0.005	8.855	0.119	0.119	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.009	0.001	12.032	0.112	0.112	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.001	-0.003	13.402	-0.142	-0.142	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.004	-0.015	16.978	0.022	0.022	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.841	-0.917	18.273	0.805	0.805	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.046	-0.062	19.938	-0.044	-0.044	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.011	0.004	22.817	0.039	0.039	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.039	-0.007	21.523	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.013	-0.032	25.793	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.011	0.006	27.950	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.002	-0.005	24.547	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.001	0.018	28.734	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.006	30.694	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.028	0.022	31.008	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.001	-0.003	30.026	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.004	32.413	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.035	35.517	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.040	0.020	33.830	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	-0.002	35.123	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.012	0.015	36.600	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.034	-0.011	38.421	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.073	-0.050	36.498	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.033	-0.010	39.066	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.811	-0.889	36.286	0.152	0.152	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.871	0.902	39.518	-0.143	-0.143	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.053	-0.028	36.420	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.006	-0.005	37.827	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.001	0.014	40.865	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.000	0.013	42.792	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.914	0.944	45.696	-0.113	-0.113	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.039	-0.009	44.934	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.064	0.009	45.012	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.050	-0.040	40.773	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.019	0.024	42.818	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.034	36.678	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.002	-0.011	38.157	0.022	0.022	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.822	-0.878	39.124	0.196	0.196	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.023	0.008	33.696	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.044	0.004	34.289	0.014	0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.036	0.004	34.594	0.009	0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.005	35.603	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.005	31.658	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.017	0.009	30.699	0.021	0.021	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.903	0.969	30.547	-0.184	-0.184	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.028	-0.022	30.985	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.017	0.003	25.532	0.012	0.012	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.004	-0.010	26.399	0.031	0.031	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.877	-0.892	24.575	0.586	0.586	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.005	0.007	27.762	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.027	-0.011	30.235	0.023	0.023	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.032	0.004	31.146	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.025	-0.015	33.823	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.838	-0.908	32.126	0.393	0.393	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.026	-0.014	28.016	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.032	-0.022	32.864	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.832	-0.913	35.976	0.287	0.287	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.060	-0.031	30.251	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.042	-0.023	33.258	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.038	0.035	36.055	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.022	37.148	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.012	34.497	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.015	39.002	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.013	-0.013	41.589	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.021	39.579	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.039	-0.036	41.266	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.016	0.022	44.167	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.012	0.007	42.665	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.061	0.046	42.741	0.014	0.014	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.022	37.664	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.026	-0.022	39.915	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.807	-0.894	41.790	0.175	0.175	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.018	37.977	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.048	-0.027	37.736	0.009	0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.008	0.017	38.819	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.010	-0.013	40.270	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.019	-0.005	33.095	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.884	0.931	36.601	-0.184	-0.184	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.915	-0.973	38.409	0.155	0.155	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.032	-0.007	35.345	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.056	-0.020	32.136	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.077	-0.033	35.129	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.045	-0.023	38.078	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.021	0.021	34.854	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.033	-0.022	32.261	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.056	-0.029	35.693	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.006	0.005	34.954	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.879	0.956	35.951	-0.132	-0.132	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.003	-0.012	32.328	0.007	0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.012	0.002	32.809	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.003	0.004	31.867	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.035	-0.008	30.729	0.008	0.008	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.040	-0.029	27.172	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.006	-0.014	28.557	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.048	-0.017	24.041	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.004	-0.014	28.710	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.835	-0.901	24.933	0.346	0.346	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.716	-0.835	23.605	0.529	0.529	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.813	-0.899	19.507	0.729	0.729	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.014	24.099	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.016	0.022	25.118	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	0.001	27.757	-0.027	-0.027	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.013	0.010	28.506	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.785	-0.852	26.115	0.481	0.481	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	0.000	29.465	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.032	0.015	32.682	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.932	0.966	27.414	-0.442	-0.442	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.018	0.000	29.527	-0.040	-0.040	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.074	-0.041	33.545	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.081	-0.026	36.448	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.003	0.012	36.131	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.065	-0.038	33.330	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.940	-0.961	32.882	0.286	0.286	0.000	0.000	0.000	0.000
305	A	550	HOH	0	-0.007	-0.018	21.115	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	552	HOH	0	-0.003	-0.021	15.576	0.070	0.070	0.000	0.000	0.000	0.000
307	A	564	HOH	0	0.028	-0.007	23.952	0.013	0.013	0.000	0.000	0.000	0.000
308	A	567	HOH	0	-0.056	-0.049	45.316	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	571	HOH	0	-0.051	-0.047	9.702	-0.120	-0.120	0.000	0.000	0.000	0.000
310	A	584	HOH	0	-0.072	-0.055	17.216	-0.029	-0.029	0.000	0.000	0.000	0.000
311	A	587	HOH	0	-0.041	-0.030	21.916	0.017	0.017	0.000	0.000	0.000	0.000
312	A	590	HOH	0	-0.019	-0.027	25.046	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	595	HOH	0	-0.028	-0.033	17.117	0.020	0.020	0.000	0.000	0.000	0.000
314	A	598	HOH	0	-0.047	-0.030	25.163	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	604	HOH	0	0.007	0.008	13.592	-0.076	-0.076	0.000	0.000	0.000	0.000
316	A	606	HOH	0	-0.020	-0.021	11.857	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	608	HOH	0	0.008	0.013	16.163	0.063	0.063	0.000	0.000	0.000	0.000
318	A	615	HOH	0	-0.007	-0.017	3.671	-0.148	0.250	0.017	-0.250	-0.165	0.001
319	A	621	HOH	0	-0.047	-0.028	23.911	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	625	HOH	0	0.001	-0.011	28.149	0.010	0.010	0.000	0.000	0.000	0.000
321	A	627	HOH	0	-0.006	-0.012	26.036	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	630	HOH	0	-0.024	-0.019	25.171	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	643	HOH	0	-0.009	-0.009	9.564	0.244	0.244	0.000	0.000	0.000	0.000
324	A	646	HOH	0	0.037	0.023	22.810	0.014	0.014	0.000	0.000	0.000	0.000
325	A	649	HOH	0	-0.003	-0.003	45.950	0.002	0.002	0.000	0.000	0.000	0.000
326	A	659	HOH	0	0.009	0.007	16.474	-0.039	-0.039	0.000	0.000	0.000	0.000
327	A	661	HOH	0	0.025	0.018	26.088	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	672	HOH	0	0.001	-0.002	9.368	0.141	0.141	0.000	0.000	0.000	0.000
329	A	676	HOH	0	0.046	0.034	8.303	0.116	0.116	0.000	0.000	0.000	0.000
330	A	681	HOH	0	0.005	-0.002	28.363	-0.012	-0.012	0.000	0.000	0.000	0.000
331	A	697	HOH	0	0.036	0.021	42.851	0.002	0.002	0.000	0.000	0.000	0.000
332	A	705	HOH	0	-0.011	-0.017	6.842	-0.261	-0.261	0.000	0.000	0.000	0.000
333	A	713	HOH	0	0.027	0.017	41.741	0.001	0.001	0.000	0.000	0.000	0.000
334	A	723	HOH	0	0.024	0.014	28.242	0.002	0.002	0.000	0.000	0.000	0.000
335	A	803	HOH	0	-0.039	-0.031	24.927	0.002	0.002	0.000	0.000	0.000	0.000

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