FMO DATABASE

FMODB ID: V2GM1

Calculation Name: 5RGX-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(3-cyanophenyl)-n-(4-methylpyridin-3-yl)acetamide

ligand 3-letter code: UGP

PDB ID: 5RGX

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

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	334
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4440263.179108
FMO2-HF: Nuclear repulsion	4316106.259052
FMO2-HF: Total energy	-124156.920056
FMO2-MP2: Total energy	-124506.351608

3D Structure

Snapshot

Ligand structure

UGP

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.
-112.153	-85.053	55.450	-22.484	-60.059	-0.053

Interactive mode: IFIE and PIEDA for fragment #334(A:1001:UGP )

Summations of interaction energy for fragment #334(A:1001:UGP )

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.
-112.153	-85.053	55.45	-22.484	-60.059	0.053

Interaction energy analysis for fragmet #334(A:1001:UGP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.031

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	-0.001	0.001	33.929	-0.012	-0.012	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.049	-0.015	30.757	-0.007	-0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.008	25.511	0.026	0.026	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.952	0.961	23.072	-0.178	-0.178	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.892	0.955	17.940	-0.485	-0.485	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.014	0.007	20.435	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.021	17.491	0.075	0.075	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.007	-0.009	19.464	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	-0.002	20.216	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.002	-0.035	18.081	0.060	0.060	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.030	19.961	0.063	0.063	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.877	0.935	22.416	-0.745	-0.745	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.028	16.296	0.033	0.033	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.834	-0.902	18.100	0.699	0.699	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.043	-0.006	19.135	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.046	-0.018	18.538	-0.052	-0.052	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.007	12.565	0.169	0.169	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.004	0.005	15.388	-0.211	-0.211	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.026	0.010	13.532	0.064	0.064	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.016	12.406	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.003	0.006	11.909	-0.187	-0.187	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.040	-0.004	11.939	0.212	0.212	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.006	0.005	12.011	-0.230	-0.230	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.013	-0.009	10.952	0.141	0.141	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.042	0.004	6.476	-0.704	-0.704	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.002	-0.016	8.944	0.521	0.521	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.056	-0.024	6.122	-0.395	-0.395	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.037	7.949	-0.641	-0.641	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.008	10.577	0.563	0.563	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.003	13.309	-0.197	-0.197	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.019	15.741	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	0.003	18.877	-0.081	-0.081	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.778	-0.879	21.690	1.038	1.038	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.859	-0.907	24.227	0.852	0.852	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	0.007	18.019	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.005	15.665	0.028	0.028	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.003	0.005	13.550	0.129	0.129	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.035	0.009	10.613	-0.230	-0.230	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.015	0.014	5.235	0.109	0.223	0.000	-0.002	-0.112	0.000
40	A	40	ARG	1	0.868	0.900	6.678	-7.132	-7.132	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.075	-0.055	2.475	-6.894	-5.169	3.827	-1.219	-4.333	0.008
42	A	42	VAL	0	0.018	0.013	6.116	-1.879	-1.879	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.044	-0.033	8.459	-0.776	-0.776	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.086	-0.025	7.272	0.098	0.098	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.013	0.002	8.144	-0.550	-0.550	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.039	-0.054	6.440	-0.260	-0.260	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.829	-0.903	7.255	-2.686	-2.686	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.808	-0.901	9.514	-0.486	-0.486	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.020	-0.009	2.765	-1.252	-0.340	3.684	-0.832	-3.764	0.007
50	A	50	LEU	0	-0.003	0.018	5.144	-0.409	-0.310	0.000	-0.002	-0.097	0.000
51	A	51	ASN	0	-0.073	-0.044	7.090	0.344	0.344	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.019	0.040	6.171	0.058	0.058	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.015	-0.013	9.366	0.576	0.576	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.020	-0.044	5.120	-0.281	-0.193	0.000	-0.002	-0.086	0.000
55	A	55	GLU	-1	-0.863	-0.938	11.544	1.459	1.459	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.886	-0.932	15.079	0.460	0.460	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.067	-0.048	11.023	-0.116	-0.116	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.008	-0.011	13.627	-0.113	-0.113	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.007	0.019	15.495	-0.128	-0.128	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.856	0.934	18.145	-0.371	-0.371	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.871	0.962	13.483	-0.270	-0.270	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.031	0.011	18.538	0.057	0.057	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.014	-0.015	20.024	0.085	0.085	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.039	0.021	20.876	0.062	0.062	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.018	-0.009	17.663	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.011	0.010	13.405	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.003	0.002	16.501	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.002	0.013	16.516	0.039	0.039	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.019	-0.014	17.997	-0.121	-0.121	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.052	0.028	18.405	0.092	0.092	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.022	0.018	20.128	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.006	-0.014	21.247	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	-0.002	23.774	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.012	-0.010	20.483	0.092	0.092	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.016	0.016	21.164	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.922	0.970	22.964	-0.357	-0.357	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.028	0.020	19.566	0.063	0.063	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.052	-0.034	22.851	-0.078	-0.078	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	-0.001	22.390	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.035	-0.022	16.690	0.079	0.079	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.009	0.011	17.030	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.014	0.021	11.562	0.423	0.423	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.009	0.028	13.133	-0.364	-0.364	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.028	-0.021	11.486	0.279	0.279	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.024	-0.011	6.036	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.016	0.006	7.265	1.426	1.426	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.005	-0.002	9.860	-0.549	-0.549	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.943	12.334	-1.854	-1.854	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.014	14.969	-0.209	-0.209	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.836	0.919	17.914	-0.881	-0.881	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.012	-0.006	21.010	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.879	-0.945	23.538	0.466	0.466	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.015	26.240	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.017	-0.005	25.775	0.067	0.067	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.010	-0.014	21.980	-0.172	-0.172	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.009	0.009	25.400	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.861	0.925	24.001	-0.575	-0.575	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.021	0.027	24.064	0.090	0.090	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.036	-0.001	23.000	-0.070	-0.070	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.881	0.915	25.885	-0.610	-0.610	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.059	-0.052	21.162	0.081	0.081	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.964	0.975	22.831	-1.060	-1.060	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.005	0.012	17.915	0.119	0.119	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.012	-0.001	18.874	-0.119	-0.119	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.836	0.904	12.625	-2.928	-2.928	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.022	16.515	-0.243	-0.243	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.037	0.006	17.968	0.151	0.151	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.010	0.008	18.540	0.036	0.036	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.025	0.000	19.225	-0.162	-0.162	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.044	-0.021	20.479	-0.125	-0.125	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.017	-0.030	17.916	0.169	0.169	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.027	-0.013	12.209	0.067	0.067	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.026	0.012	15.780	-0.097	-0.097	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.003	0.000	9.303	0.270	0.270	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.014	12.771	-0.344	-0.344	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.001	0.004	8.456	0.403	0.403	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.038	-0.006	9.383	-0.602	-0.602	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.061	0.025	6.247	0.438	0.438	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.023	-0.018	10.653	-0.217	-0.217	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.014	12.189	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.058	-0.015	13.890	0.018	0.018	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.006	-0.023	13.581	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.069	-0.030	11.253	-0.232	-0.232	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.003	12.880	-0.172	-0.172	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.013	-0.003	13.074	0.265	0.265	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.006	0.004	7.294	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.019	0.018	14.247	0.269	0.269	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.026	0.001	11.443	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.040	0.019	14.165	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.038	0.025	12.659	0.203	0.203	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.728	0.812	13.696	-1.335	-1.335	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.016	16.336	0.228	0.228	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	0.013	14.865	0.281	0.281	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.002	-0.009	13.157	0.260	0.260	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.005	-0.002	10.763	0.569	0.569	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.006	-0.014	8.669	-0.374	-0.374	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.867	0.938	8.815	-0.561	-0.561	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.031	0.019	7.155	-0.099	-0.099	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.018	-0.018	6.137	-1.067	-1.067	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.047	-0.024	2.544	-0.730	0.887	0.872	-0.756	-1.733	0.006
141	A	141	LEU	0	0.075	0.047	2.304	-8.841	-7.653	3.962	-1.723	-3.427	-0.013
142	A	142	ASN	0	0.033	0.018	2.500	-5.651	-0.739	1.665	-1.831	-4.745	-0.005
143	A	143	GLY	0	0.044	0.018	3.763	0.565	0.905	0.038	0.088	-0.465	0.001
144	A	144	SER	0	-0.024	-0.017	3.305	1.472	2.465	0.111	-0.359	-0.744	0.003
145	A	145	CYS	0	-0.029	0.006	2.469	-2.188	-1.168	1.680	-0.722	-1.977	0.003
146	A	146	GLY	0	0.068	0.017	4.914	-1.664	-1.591	0.000	-0.011	-0.061	0.000
147	A	147	SER	0	-0.033	-0.010	7.575	-1.016	-1.016	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.026	-0.011	9.379	0.813	0.813	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.005	-0.006	12.049	-0.307	-0.307	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.011	-0.027	13.895	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.031	0.005	17.645	-0.160	-0.160	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.023	21.048	0.037	0.037	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.928	-0.950	24.136	0.747	0.747	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.062	0.028	27.752	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.863	-0.919	28.515	0.662	0.662	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.014	0.002	25.974	0.033	0.033	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.003	-0.001	20.503	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.023	-0.010	22.001	0.031	0.031	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.048	0.011	16.657	0.068	0.068	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.008	0.019	15.740	-0.056	-0.056	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.006	0.031	7.148	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.038	0.039	8.550	-0.291	-0.291	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.005	-0.019	1.884	-14.031	-19.008	13.828	-4.343	-4.508	0.044
164	A	164	HIS	1	0.765	0.885	2.676	-16.433	-14.937	0.880	-0.719	-1.657	0.011
165	A	165	MET	0	0.022	0.021	2.403	-11.218	-6.748	9.789	-3.820	-10.439	0.008
166	A	166	GLU	-1	-0.809	-0.894	2.447	-29.385	-22.568	7.302	-4.017	-10.103	-0.021
167	A	167	LEU	0	-0.019	-0.004	4.316	-2.950	-2.554	0.005	-0.095	-0.305	0.000
168	A	168	PRO	0	-0.008	-0.021	6.703	-1.268	-1.268	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.028	-0.019	8.465	-0.275	-0.275	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.026	0.026	6.115	-0.094	-0.094	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.031	0.002	6.304	0.085	0.085	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.030	-0.033	2.903	1.833	3.064	0.110	-0.355	-0.986	-0.001
173	A	173	ALA	0	0.043	0.019	6.331	-1.498	-1.498	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.004	6.093	3.300	3.300	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.051	-0.019	6.563	-0.640	-0.640	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.711	-0.834	9.150	3.067	3.067	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.037	-0.040	11.613	0.523	0.523	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.926	-0.949	13.902	1.841	1.841	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.019	-0.010	9.896	-0.084	-0.084	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.003	-0.010	9.490	0.710	0.710	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.044	0.008	2.939	-1.344	-0.302	0.315	-0.371	-0.987	0.007
182	A	182	TYR	0	-0.057	-0.012	9.183	-1.282	-1.282	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.054	0.011	10.435	0.469	0.469	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.048	-0.026	11.755	0.226	0.226	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	-0.001	6.853	-0.246	-0.246	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.035	0.025	5.941	0.321	0.321	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.712	-0.797	2.630	8.225	8.929	4.250	-1.714	-3.239	0.016
188	A	188	ARG	1	0.892	0.939	2.863	-3.170	-3.744	0.271	2.121	-1.817	-0.005
189	A	189	GLN	0	0.008	0.014	2.265	-10.973	-7.333	2.754	-2.419	-3.975	-0.017
190	A	190	THR	0	-0.016	-0.020	2.991	2.372	1.725	0.097	0.819	-0.269	0.000
191	A	191	ALA	0	-0.013	-0.009	5.866	0.185	0.185	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.024	0.018	4.336	1.481	1.579	0.000	-0.003	-0.094	0.000
193	A	193	ALA	0	0.001	-0.001	9.180	0.043	0.043	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.008	0.007	12.336	0.292	0.292	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.008	13.814	-0.277	-0.277	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.002	-0.013	17.358	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.809	-0.879	16.356	1.009	1.009	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.027	-0.030	18.401	-0.094	-0.094	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.012	20.505	0.064	0.064	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.015	0.001	18.960	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.004	-0.035	23.311	-0.046	-0.046	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.012	0.004	26.186	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.003	-0.016	21.490	-0.055	-0.055	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.007	0.028	24.819	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.006	26.621	-0.044	-0.044	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.017	27.295	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.012	0.000	25.727	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.003	27.921	-0.040	-0.040	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.010	-0.034	31.107	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.018	29.257	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.005	30.626	-0.028	-0.028	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.034	-0.009	32.153	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.056	-0.030	33.591	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.040	-0.034	31.973	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.004	0.011	34.810	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.862	-0.931	32.547	0.112	0.112	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.974	0.966	35.388	-0.165	-0.165	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.025	-0.015	32.701	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.004	-0.003	33.577	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.018	0.008	36.860	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.012	0.016	39.230	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.915	0.946	41.653	-0.107	-0.107	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.034	-0.013	41.558	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.051	-0.005	41.969	0.014	0.014	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.037	38.096	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.039	0.021	40.951	0.010	0.010	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.065	0.025	35.647	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.006	-0.004	37.122	0.025	0.025	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.825	-0.876	38.401	0.222	0.222	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.032	0.013	31.388	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.039	0.002	33.235	0.012	0.012	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.035	0.006	33.696	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.010	-0.004	33.421	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	-0.003	30.136	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.024	0.009	29.472	0.021	0.021	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.911	0.969	29.766	-0.146	-0.146	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	-0.029	28.405	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.041	-0.009	24.186	0.040	0.040	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.034	0.011	24.489	0.050	0.050	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.828	-0.864	23.858	0.887	0.887	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.006	0.007	26.648	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.009	29.647	0.049	0.049	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.038	0.002	31.127	-0.031	-0.031	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.002	-0.033	33.664	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.919	31.879	0.636	0.636	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.009	-0.004	28.038	-0.042	-0.042	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.012	-0.005	32.048	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.845	-0.918	35.364	0.464	0.464	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.058	-0.030	29.794	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.019	-0.007	30.517	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.025	0.027	33.832	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.009	-0.018	34.939	-0.029	-0.029	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.002	0.011	30.959	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.034	-0.023	35.679	-0.030	-0.030	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.032	-0.020	38.459	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.035	-0.016	35.868	-0.027	-0.027	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.033	-0.036	36.830	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.017	39.976	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	0.003	38.578	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.062	0.049	39.472	0.026	0.026	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.021	-0.003	35.276	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	-0.003	37.133	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.746	-0.821	39.265	0.224	0.224	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.008	0.017	34.057	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.067	-0.037	34.606	0.008	0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.013	35.614	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.000	-0.008	36.217	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	0.001	29.400	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.859	0.929	33.034	-0.216	-0.216	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.850	-0.939	35.108	0.130	0.130	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.005	0.012	31.489	-0.024	-0.024	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.061	-0.021	28.603	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.097	-0.047	31.941	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.081	-0.050	35.148	-0.032	-0.032	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.034	0.035	31.695	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.016	-0.018	28.182	0.012	0.012	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.117	-0.061	32.331	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.013	32.022	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.885	0.968	32.974	-0.059	-0.059	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.012	-0.004	28.807	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.019	0.005	29.025	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.027	-0.015	27.647	0.010	0.010	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.029	-0.004	26.775	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.013	-0.001	22.973	-0.052	-0.052	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	-0.004	25.052	0.007	0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.013	20.586	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.021	25.104	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.792	-0.864	20.650	0.352	0.352	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.718	-0.811	19.625	0.749	0.749	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.782	-0.874	15.378	1.234	1.234	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.017	19.691	0.029	0.029	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.023	0.017	22.383	-0.058	-0.058	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.009	24.801	-0.045	-0.045	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.012	26.725	-0.041	-0.041	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.723	-0.788	22.557	0.892	0.892	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.001	0.006	25.955	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.041	0.021	28.485	-0.041	-0.041	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.884	0.949	24.186	-0.837	-0.837	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.018	-0.032	24.602	-0.078	-0.078	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.062	-0.035	28.869	-0.043	-0.043	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.074	-0.050	32.236	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.016	0.003	31.664	-0.022	-0.022	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.077	-0.043	30.040	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.928	-0.955	29.582	0.582	0.582	0.000	0.000	0.000	0.000
305	A	1101	HOH	0	-0.029	-0.038	43.383	0.005	0.005	0.000	0.000	0.000	0.000
306	A	1112	HOH	0	-0.015	-0.020	13.875	-0.159	-0.159	0.000	0.000	0.000	0.000
307	A	1114	HOH	0	-0.058	-0.055	23.127	-0.033	-0.033	0.000	0.000	0.000	0.000
308	A	1118	HOH	0	-0.042	-0.033	43.339	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	1135	HOH	0	0.001	-0.003	16.389	-0.052	-0.052	0.000	0.000	0.000	0.000
310	A	1141	HOH	0	0.005	-0.008	21.184	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	1142	HOH	0	0.010	0.002	23.248	0.009	0.009	0.000	0.000	0.000	0.000
312	A	1143	HOH	0	0.000	-0.008	23.420	-0.024	-0.024	0.000	0.000	0.000	0.000
313	A	1151	HOH	0	-0.024	-0.050	23.742	0.021	0.021	0.000	0.000	0.000	0.000
314	A	1157	HOH	0	-0.023	-0.021	22.896	-0.042	-0.042	0.000	0.000	0.000	0.000
315	A	1158	HOH	0	-0.002	0.003	21.348	0.002	0.002	0.000	0.000	0.000	0.000
316	A	1165	HOH	0	-0.011	-0.011	23.474	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	1166	HOH	0	-0.023	-0.032	9.559	0.477	0.477	0.000	0.000	0.000	0.000
318	A	1170	HOH	0	-0.018	-0.031	20.445	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	1173	HOH	0	-0.038	-0.042	13.122	0.047	0.047	0.000	0.000	0.000	0.000
320	A	1179	HOH	0	-0.029	-0.036	16.166	0.106	0.106	0.000	0.000	0.000	0.000
321	A	1181	HOH	0	-0.011	-0.011	21.316	-0.041	-0.041	0.000	0.000	0.000	0.000
322	A	1183	HOH	0	-0.019	-0.031	3.719	-0.530	-0.207	0.010	-0.197	-0.136	0.001
323	A	1189	HOH	0	0.014	0.008	25.376	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	1209	HOH	0	-0.026	-0.032	6.744	-0.659	-0.659	0.000	0.000	0.000	0.000
325	A	1217	HOH	0	0.003	-0.008	40.979	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	1222	HOH	0	-0.008	-0.015	22.186	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	1224	HOH	0	0.005	-0.002	40.472	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	1234	HOH	0	0.003	-0.016	8.095	0.234	0.234	0.000	0.000	0.000	0.000
329	A	1236	HOH	0	-0.018	-0.014	43.761	0.003	0.003	0.000	0.000	0.000	0.000
330	A	1244	HOH	0	0.009	-0.001	27.766	0.004	0.004	0.000	0.000	0.000	0.000
331	A	1267	HOH	0	-0.045	-0.046	22.864	0.023	0.023	0.000	0.000	0.000	0.000
332	A	1314	HOH	0	-0.016	-0.019	25.773	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	1323	HOH	0	0.023	0.022	39.022	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #334(A:1001:UGP )