FMO DATABASE

FMODB ID: V2LJ1

Calculation Name: 5RGX-A-Xray170

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: 2020-11-02

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4438805.639191
FMO2-HF: Nuclear repulsion	4314649.73519
FMO2-HF: Total energy	-124155.904001
FMO2-MP2: Total energy	-124505.261591

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.
-104.409	-90.953	73.736	-23.989	-63.205	-0.075

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.
-104.409	-90.953	73.736	-23.989	-63.205	0.075

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 : 0.075 / q_NPA : 0.057

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	0.015	0.013	33.876	-0.003	-0.003	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.057	-0.021	30.746	-0.009	-0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.001	-0.011	25.561	0.024	0.024	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.952	0.963	22.623	-0.200	-0.200	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.945	0.982	17.409	-0.628	-0.628	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	0.002	20.411	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.030	0.020	17.441	0.080	0.080	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.009	-0.013	19.411	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.019	0.002	20.144	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.004	-0.033	17.979	0.059	0.059	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.024	0.025	19.873	0.041	0.041	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.947	0.970	22.496	-0.608	-0.608	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.039	0.026	16.350	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.834	-0.909	18.227	0.428	0.428	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.074	-0.022	19.252	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.039	-0.021	18.677	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.042	0.004	12.771	0.163	0.163	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.004	0.005	15.753	-0.174	-0.174	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.020	-0.001	13.592	-0.080	-0.080	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	-0.012	12.492	0.063	0.063	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.002	-0.004	12.040	-0.330	-0.330	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.035	0.002	12.037	0.305	0.305	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.021	-0.003	12.218	-0.256	-0.256	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.017	-0.011	11.171	0.134	0.134	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.037	0.009	6.692	-0.676	-0.676	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.006	-0.013	9.182	0.616	0.616	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.058	-0.026	6.086	-0.698	-0.698	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.061	-0.042	8.389	-0.181	-0.181	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.008	10.879	0.500	0.500	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.001	13.588	-0.170	-0.170	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.030	-0.025	15.894	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.011	-0.002	18.755	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.797	-0.899	21.524	0.873	0.873	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.925	-0.956	24.024	0.701	0.701	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.014	-0.003	17.763	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.006	15.414	0.013	0.013	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.005	0.005	13.281	0.137	0.137	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.000	10.052	-0.288	-0.288	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.010	0.015	5.103	0.314	0.427	0.000	-0.003	-0.111	0.000
40	A	40	ARG	1	0.867	0.900	6.242	-7.252	-7.252	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.096	-0.046	2.471	-6.638	-4.494	3.649	-1.329	-4.464	0.008
42	A	42	VAL	0	0.016	0.011	5.937	-2.046	-1.987	0.000	-0.001	-0.058	0.000
43	A	43	ILE	0	-0.046	-0.040	8.601	-0.698	-0.698	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.086	-0.024	6.887	0.223	0.223	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.058	0.050	8.338	-0.720	-0.720	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.020	-0.035	6.284	-0.258	-0.258	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.880	-0.951	7.046	-2.852	-2.852	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.834	-0.924	9.168	-0.739	-0.739	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.027	-0.008	2.611	-1.123	-0.459	3.967	-0.897	-3.734	0.006
50	A	50	LEU	0	-0.005	0.012	4.664	-0.514	-0.389	0.000	-0.007	-0.118	0.000
51	A	51	ASN	0	-0.072	-0.041	6.742	0.583	0.583	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.032	0.052	5.795	0.122	0.122	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.023	0.019	8.997	0.564	0.564	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.043	-0.032	4.893	-0.189	-0.082	0.000	-0.006	-0.101	0.000
55	A	55	GLU	-1	-0.893	-0.949	11.281	1.282	1.282	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.911	-0.951	14.796	0.406	0.406	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.073	-0.047	10.513	-0.112	-0.112	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.014	-0.016	13.252	-0.136	-0.136	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.007	0.017	15.241	-0.131	-0.131	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.865	0.937	17.922	-0.218	-0.218	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.898	0.971	14.211	0.070	0.070	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.040	0.012	18.322	0.075	0.075	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.010	-0.003	19.813	0.061	0.061	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.027	0.020	20.843	0.041	0.041	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.022	-0.007	17.758	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.009	13.214	-0.089	-0.089	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.013	0.012	16.651	0.036	0.036	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.009	0.023	16.649	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.021	-0.012	18.106	-0.076	-0.076	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.062	0.032	18.830	0.050	0.050	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.014	20.681	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.001	-0.019	21.532	-0.082	-0.082	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.025	-0.004	23.985	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.019	-0.004	20.830	0.050	0.050	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.017	0.017	21.205	0.014	0.014	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.955	0.994	23.065	-0.196	-0.196	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.009	19.553	0.067	0.067	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.063	-0.044	22.646	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.024	-0.013	22.127	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.028	16.757	0.041	0.041	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.003	16.748	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.055	0.046	11.244	0.388	0.388	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.020	0.022	12.824	-0.299	-0.299	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.025	11.129	0.267	0.267	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.030	-0.020	5.723	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.012	0.007	6.965	1.438	1.438	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.005	0.007	9.576	-0.499	-0.499	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.906	0.960	12.059	-1.742	-1.742	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.015	14.980	-0.177	-0.177	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.956	0.994	17.677	-0.699	-0.699	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	-0.013	20.782	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.904	-0.965	23.330	0.322	0.322	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.011	26.048	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	-0.004	25.595	0.053	0.053	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.019	-0.021	22.163	-0.158	-0.158	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.006	0.011	25.647	0.020	0.020	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.904	0.958	24.622	-0.340	-0.340	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.023	0.029	24.137	0.076	0.076	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.035	0.002	22.985	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.931	0.957	25.875	-0.527	-0.527	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.048	-0.029	21.114	0.073	0.073	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.973	0.982	22.707	-0.992	-0.992	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.005	0.014	17.711	0.095	0.095	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.012	-0.003	18.732	-0.099	-0.099	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.847	0.922	12.671	-2.862	-2.862	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.045	-0.023	16.140	-0.225	-0.225	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.034	0.004	17.902	0.125	0.125	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.007	0.004	18.593	0.031	0.031	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.037	0.004	19.133	-0.174	-0.174	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.042	-0.020	20.124	-0.119	-0.119	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.029	-0.035	17.877	0.176	0.176	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.007	12.050	0.041	0.041	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.015	0.009	15.726	-0.067	-0.067	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.000	0.002	9.232	0.230	0.230	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.016	12.695	-0.313	-0.313	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.005	-0.005	8.412	0.310	0.310	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.028	0.008	9.535	-0.449	-0.449	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.061	0.032	6.207	0.026	0.026	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.024	-0.011	10.973	-0.083	-0.083	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.026	0.013	12.794	0.074	0.074	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.050	-0.014	14.291	0.123	0.123	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.016	-0.021	13.687	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.071	-0.032	11.211	-0.204	-0.204	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	0.003	12.805	-0.105	-0.105	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.012	-0.002	12.998	0.215	0.215	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.006	7.450	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.024	0.022	14.203	0.205	0.205	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.014	0.004	11.336	0.034	0.034	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.031	0.014	14.139	-0.104	-0.104	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.029	0.027	12.923	0.271	0.271	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.739	0.842	13.689	-1.577	-1.577	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.038	0.018	16.345	0.222	0.222	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.023	0.026	14.901	0.254	0.254	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.007	-0.006	13.098	0.281	0.281	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.012	-0.009	10.724	0.569	0.569	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.007	-0.011	8.499	-0.470	-0.470	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.891	0.945	8.832	-0.688	-0.688	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.042	0.017	7.141	-0.265	-0.265	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.054	-0.032	6.175	-0.930	-0.930	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.017	-0.020	2.400	-0.962	0.385	1.168	-0.732	-1.784	0.004
141	A	141	LEU	0	0.063	0.039	2.324	-8.189	-6.835	3.456	-1.709	-3.101	-0.018
142	A	142	ASN	0	0.050	0.021	2.425	-5.310	-1.555	2.007	-1.626	-4.135	-0.002
143	A	143	GLY	0	0.024	0.012	3.399	1.839	1.784	0.081	0.422	-0.447	0.001
144	A	144	SER	0	-0.018	-0.013	3.626	2.162	2.909	0.043	-0.246	-0.545	0.002
145	A	145	CYS	0	-0.028	0.016	2.492	-2.169	-0.550	0.968	-0.687	-1.901	0.005
146	A	146	GLY	0	0.068	0.019	5.222	-1.194	-1.127	0.000	-0.004	-0.062	0.000
147	A	147	SER	0	-0.041	-0.033	7.717	-0.673	-0.673	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.018	-0.006	9.310	0.815	0.815	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.003	-0.007	11.950	-0.264	-0.264	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.006	-0.022	13.713	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.032	0.006	17.471	-0.161	-0.161	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.049	-0.018	20.861	0.025	0.025	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.932	-0.951	23.992	0.698	0.698	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.047	0.020	27.586	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.907	-0.961	28.495	0.579	0.579	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.096	-0.041	26.792	0.047	0.047	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	-0.001	20.381	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.004	-0.002	21.747	0.042	0.042	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.027	0.001	16.452	0.065	0.065	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.020	0.008	15.545	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.021	0.024	6.810	0.052	0.052	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.032	0.038	8.390	-0.357	-0.357	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.003	-0.022	1.740	-13.669	-26.242	24.416	-6.716	-5.127	0.048
164	A	164	HIS	1	0.764	0.884	2.580	-17.119	-15.349	1.302	-0.946	-2.127	0.013
165	A	165	MET	0	0.000	-0.001	2.475	-16.429	-9.775	7.711	-4.043	-10.321	0.004
166	A	166	GLU	-1	-0.876	-0.931	2.041	-26.005	-20.370	9.513	-4.792	-10.356	0.003
167	A	167	LEU	0	-0.023	-0.004	3.887	-1.923	-1.302	0.022	-0.096	-0.547	0.001
168	A	168	PRO	0	0.001	-0.018	6.578	-1.225	-1.225	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.031	-0.020	8.639	-0.363	-0.363	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.031	0.029	6.462	-0.317	-0.317	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.043	-0.003	6.391	0.053	0.053	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.009	0.004	3.145	1.077	2.353	0.095	-0.392	-0.980	0.001
173	A	173	ALA	0	0.041	0.020	5.949	-1.717	-1.717	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.019	-0.010	6.116	2.561	2.561	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.053	-0.013	6.372	-0.459	-0.459	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.729	-0.851	9.017	2.850	2.850	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.041	-0.049	11.423	0.494	0.494	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.952	-0.956	13.711	1.791	1.791	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.023	-0.018	9.647	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.015	0.002	9.223	0.904	0.904	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.035	0.003	2.958	-1.411	-0.370	0.297	-0.367	-0.971	0.007
182	A	182	TYR	0	-0.058	-0.026	9.036	-1.241	-1.241	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.046	0.005	10.415	0.497	0.497	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.042	-0.024	11.678	0.188	0.188	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	-0.005	6.904	-0.228	-0.228	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.027	0.012	5.689	0.250	0.250	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.699	-0.836	2.411	12.037	8.362	10.834	-2.571	-4.588	0.016
188	A	188	ARG	1	0.889	0.923	2.606	-2.111	-4.913	1.192	4.382	-2.772	-0.009
189	A	189	GLN	0	-0.002	0.012	2.261	-10.385	-6.526	2.757	-2.499	-4.117	-0.017
190	A	190	THR	0	-0.016	-0.023	2.831	2.930	1.725	0.163	1.350	-0.308	0.000
191	A	191	ALA	0	-0.009	-0.008	5.966	0.478	0.478	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.009	0.005	4.444	0.986	1.082	0.000	-0.003	-0.093	0.000
193	A	193	ALA	0	0.003	0.000	9.367	0.189	0.189	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.006	0.007	12.571	0.236	0.236	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.006	-0.001	14.030	-0.302	-0.302	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.005	-0.019	17.535	0.014	0.014	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.820	-0.890	15.535	1.413	1.413	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.044	-0.050	18.451	-0.103	-0.103	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.001	0.000	20.539	0.070	0.070	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.017	0.003	18.993	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.003	-0.048	23.327	-0.051	-0.051	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.007	0.000	26.215	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.004	-0.012	21.499	-0.074	-0.074	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.001	0.028	24.819	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.005	26.636	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.013	0.017	27.306	-0.038	-0.038	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.010	0.001	25.616	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.000	0.000	27.924	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.032	31.119	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.019	29.252	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.004	0.001	30.725	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.036	-0.011	32.160	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.050	-0.027	33.666	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.035	-0.032	31.775	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.015	0.005	34.807	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.837	-0.917	32.542	0.159	0.159	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.960	0.955	35.404	-0.183	-0.183	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.052	-0.026	32.773	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.010	-0.008	33.701	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.013	0.013	36.894	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.009	0.014	39.257	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.909	0.943	41.686	-0.141	-0.141	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.037	-0.013	41.385	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	-0.005	41.967	0.015	0.015	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.023	38.155	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.027	0.034	40.995	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.067	0.025	35.636	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.014	-0.020	37.147	0.037	0.037	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.841	-0.896	38.435	0.285	0.285	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.025	0.010	31.329	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.054	0.007	33.275	0.021	0.021	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.043	0.004	33.736	0.013	0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.004	-0.002	33.352	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.006	-0.005	30.106	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.012	29.519	0.031	0.031	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.910	0.968	29.820	-0.235	-0.235	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.039	-0.030	28.416	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.020	0.001	24.169	0.045	0.045	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.013	0.004	24.536	0.050	0.050	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.897	-0.913	23.937	1.003	1.003	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.008	0.023	26.674	-0.063	-0.063	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.021	-0.010	29.661	0.047	0.047	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.029	-0.004	31.020	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.020	-0.013	33.675	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.837	-0.904	31.851	0.677	0.677	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.020	-0.015	27.666	-0.044	-0.044	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.018	32.039	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.860	-0.935	35.356	0.498	0.498	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.058	-0.033	29.677	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.026	-0.011	30.453	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.026	0.026	33.818	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.006	-0.015	34.838	-0.031	-0.031	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.001	0.010	30.969	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.014	35.662	-0.030	-0.030	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.029	-0.023	38.450	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.019	35.620	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.033	-0.035	36.791	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.005	0.021	39.968	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	0.003	38.450	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.047	0.028	39.472	0.025	0.025	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.037	0.004	35.336	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.016	-0.013	37.145	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.757	-0.823	39.285	0.258	0.258	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.012	0.015	34.087	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.029	34.629	0.013	0.013	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.014	35.645	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.022	-0.001	36.041	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.020	-0.001	29.464	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.901	0.937	33.075	-0.266	-0.266	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.928	-0.977	35.150	0.192	0.192	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.031	-0.003	31.511	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.056	-0.018	28.824	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.077	-0.036	31.994	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.036	-0.018	35.208	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.017	0.024	31.756	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.019	-0.018	28.593	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.079	-0.044	32.387	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.012	32.085	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.887	0.966	33.031	-0.123	-0.123	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.014	-0.016	29.096	0.006	0.006	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.015	0.021	29.057	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.021	-0.016	27.572	0.015	0.015	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.004	26.793	0.008	0.008	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.034	-0.030	23.324	-0.040	-0.040	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	-0.012	25.102	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.051	-0.017	20.835	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	-0.018	25.153	0.010	0.010	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.831	-0.887	20.671	0.470	0.470	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.731	-0.834	19.679	0.898	0.898	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.827	-0.914	15.407	1.377	1.377	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.040	-0.018	19.690	0.011	0.011	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.011	0.035	22.382	-0.050	-0.050	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.047	-0.006	24.780	-0.050	-0.050	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.013	26.740	-0.044	-0.044	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.766	-0.848	22.514	0.890	0.890	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	0.005	25.920	-0.048	-0.048	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.030	0.016	28.461	-0.045	-0.045	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.936	0.967	24.277	-0.802	-0.802	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.006	-0.026	24.784	-0.078	-0.078	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.060	-0.040	28.832	-0.042	-0.042	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.072	-0.019	32.211	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.003	0.010	31.616	-0.023	-0.023	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.073	-0.040	29.832	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.939	-0.963	29.520	0.524	0.524	0.000	0.000	0.000	0.000
305	A	1101	HOH	0	-0.031	-0.044	43.475	0.005	0.005	0.000	0.000	0.000	0.000
306	A	1112	HOH	0	-0.011	-0.023	14.118	-0.136	-0.136	0.000	0.000	0.000	0.000
307	A	1114	HOH	0	-0.061	-0.058	23.354	-0.030	-0.030	0.000	0.000	0.000	0.000
308	A	1118	HOH	0	-0.052	-0.050	43.307	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	1135	HOH	0	0.011	0.001	16.355	-0.061	-0.061	0.000	0.000	0.000	0.000
310	A	1141	HOH	0	-0.020	-0.028	21.347	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	1142	HOH	0	0.034	0.022	23.416	0.013	0.013	0.000	0.000	0.000	0.000
312	A	1143	HOH	0	-0.023	-0.026	23.437	0.015	0.015	0.000	0.000	0.000	0.000
313	A	1151	HOH	0	-0.015	-0.038	23.838	0.020	0.020	0.000	0.000	0.000	0.000
314	A	1157	HOH	0	-0.026	-0.022	24.460	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	1158	HOH	0	-0.035	-0.028	22.239	0.011	0.011	0.000	0.000	0.000	0.000
316	A	1165	HOH	0	0.000	0.009	23.699	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	1166	HOH	0	-0.013	-0.017	9.573	0.432	0.432	0.000	0.000	0.000	0.000
318	A	1170	HOH	0	-0.010	-0.007	20.504	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	1173	HOH	0	-0.021	-0.018	12.922	0.090	0.090	0.000	0.000	0.000	0.000
320	A	1179	HOH	0	0.001	0.001	16.078	0.084	0.084	0.000	0.000	0.000	0.000
321	A	1181	HOH	0	-0.017	-0.030	21.240	-0.037	-0.037	0.000	0.000	0.000	0.000
322	A	1183	HOH	0	-0.003	-0.013	3.327	-0.350	0.363	0.095	-0.471	-0.337	0.002
323	A	1189	HOH	0	0.050	0.041	26.279	0.003	0.003	0.000	0.000	0.000	0.000
324	A	1209	HOH	0	-0.006	-0.008	6.358	-0.456	-0.456	0.000	0.000	0.000	0.000
325	A	1217	HOH	0	0.029	0.019	41.175	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	1222	HOH	0	0.008	0.008	22.354	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	1224	HOH	0	0.000	-0.017	40.653	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	1234	HOH	0	0.001	-0.005	8.275	0.164	0.164	0.000	0.000	0.000	0.000
329	A	1236	HOH	0	-0.001	0.001	43.685	0.003	0.003	0.000	0.000	0.000	0.000
330	A	1244	HOH	0	0.022	0.015	26.954	0.001	0.001	0.000	0.000	0.000	0.000
331	A	1267	HOH	0	0.001	-0.002	22.437	0.012	0.012	0.000	0.000	0.000	0.000
332	A	1314	HOH	0	-0.017	-0.014	26.134	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	1323	HOH	0	0.031	0.040	39.766	-0.007	-0.007	0.000	0.000	0.000	0.000

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