FMO DATABASE

FMODB ID: 4N7ZN

Calculation Name: 7LMF-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(benzotriazol-1-yl)-~{n}-[4-(1~{h}-imidazol-4-yl)phenyl]-~{n}-(thiophen-3-ylmethyl)ethanamide

ligand 3-letter code: Y6G

PDB ID: 7LMF

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-23

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	337
LigandCharge	Y6G=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4516706.651296
FMO2-HF: Nuclear repulsion	4391093.506735
FMO2-HF: Total energy	-125613.144561
FMO2-MP2: Total energy	-125966.08388

3D Structure

Snapshot

Ligand structure

Y6G

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.
-246.888	-214.220	75.692	-30.541	-77.813	0.115

Interactive mode: IFIE and PIEDA for fragment #337(A:401:Y6G )

Summations of interaction energy for fragment #337(A:401:Y6G )

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.
-246.888	-214.22	75.692	-30.541	-77.813	-0.115

Interaction energy analysis for fragmet #337(A:401:Y6G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.979

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	-0.012	0.000	34.303	0.085	0.085	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.030	-0.016	31.062	-0.077	-0.077	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.007	-0.008	25.702	-0.010	-0.010	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.954	0.962	22.831	8.662	8.662	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.929	0.965	17.728	10.100	10.100	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	0.002	20.716	-0.146	-0.146	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.027	0.020	18.072	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.002	20.074	0.345	0.345	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.024	0.005	20.780	-0.304	-0.304	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.017	-0.008	18.509	0.087	0.087	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.028	20.243	-0.339	-0.339	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.847	0.908	22.576	9.001	9.001	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.029	0.017	16.630	-0.186	-0.186	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.804	-0.870	18.270	-12.116	-12.116	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.025	19.326	-0.411	-0.411	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.022	-0.010	19.023	0.210	0.210	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.024	0.056	14.272	-0.884	-0.884	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.003	0.001	15.180	0.394	0.394	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.012	-0.003	12.517	-0.329	-0.329	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.007	-0.010	10.290	1.155	1.155	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.032	-0.006	8.653	-1.863	-1.863	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.050	0.002	6.696	3.517	3.517	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.009	-0.004	6.220	-5.218	-5.218	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.014	-0.007	3.725	2.668	2.853	0.000	-0.025	-0.160	0.000
25	A	25	THR	0	-0.038	-0.004	2.214	-10.578	-8.922	3.069	-1.573	-3.153	-0.018
26	A	26	THR	0	0.022	0.020	4.591	7.076	7.221	-0.001	-0.020	-0.125	0.000
27	A	27	LEU	0	-0.055	-0.018	4.463	-3.350	-3.168	-0.001	-0.014	-0.166	0.000
28	A	28	ASN	0	-0.030	-0.020	8.040	2.770	2.770	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	0.005	10.463	-1.243	-1.243	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	-0.002	13.093	0.887	0.887	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.049	-0.033	16.247	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.017	0.009	19.343	0.591	0.591	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.777	-0.868	22.121	-11.179	-11.179	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.854	-0.922	23.753	-11.957	-11.957	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.004	-0.009	18.620	-0.314	-0.314	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.016	-0.007	14.663	0.153	0.153	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.014	-0.015	14.828	-0.931	-0.931	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.006	-0.002	9.422	0.152	0.152	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.039	0.027	6.193	0.752	0.752	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.858	0.908	7.628	20.804	20.804	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.034	-0.035	2.860	-16.496	-11.189	1.591	-1.870	-5.028	-0.023
42	A	42	VAL	0	0.028	0.012	2.918	-17.633	-15.789	0.113	-0.843	-1.114	-0.010
43	A	43	ILE	0	-0.057	-0.029	4.612	-3.471	-3.369	-0.001	-0.012	-0.089	0.000
44	A	44	CYS	0	-0.044	-0.006	2.904	7.297	8.523	0.083	-0.475	-0.833	-0.001
45	A	45	THR	0	-0.017	-0.034	1.799	-35.870	-38.254	11.292	-4.790	-4.118	-0.058
46	A	46	SER	0	0.006	-0.033	2.847	-15.621	-12.350	1.305	-1.391	-3.185	-0.009
47	A	47	GLU	-1	-0.893	-0.942	3.606	-28.290	-28.335	0.082	0.398	-0.433	0.000
48	A	48	ASP	-1	-0.794	-0.866	5.473	-37.408	-37.408	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.015	0.000	2.772	-4.807	-1.318	6.360	-1.947	-7.901	0.011
50	A	50	LEU	0	0.002	0.016	5.859	3.855	3.855	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.081	-0.049	7.942	3.695	3.695	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.009	0.033	6.482	1.326	1.326	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.007	-0.004	9.794	1.472	1.472	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.026	-0.038	4.877	-2.246	-2.061	0.000	-0.022	-0.162	0.000
55	A	55	GLU	-1	-0.918	-0.949	11.329	-16.801	-16.801	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.851	-0.918	14.289	-18.210	-18.210	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.075	-0.051	7.921	-0.122	-0.122	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.029	-0.029	11.391	-0.660	-0.660	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.028	0.027	12.777	0.832	0.832	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.868	0.943	12.335	23.113	23.113	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.829	0.931	7.285	33.237	33.237	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.076	0.038	13.446	1.349	1.349	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.008	-0.016	15.241	-1.392	-1.392	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.017	0.007	16.606	-0.787	-0.787	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.018	-0.008	11.528	0.054	0.054	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.023	-0.017	10.272	-2.509	-2.509	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.005	0.005	11.998	1.749	1.749	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.013	13.181	-1.240	-1.240	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.023	-0.014	15.577	1.580	1.580	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.027	0.018	17.641	-0.491	-0.491	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.006	0.000	20.160	0.763	0.763	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.019	-0.021	20.582	-0.136	-0.136	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.012	0.023	22.001	-0.128	-0.128	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.031	0.013	18.420	-1.199	-1.199	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.012	-0.013	19.379	0.739	0.739	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.839	0.906	19.423	11.392	11.392	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.017	15.882	0.421	0.421	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.066	-0.044	19.256	0.250	0.250	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.003	-0.006	19.786	0.708	0.708	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.020	0.027	15.328	-0.506	-0.506	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.032	-0.014	16.288	0.653	0.653	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.015	0.022	12.676	-1.818	-1.818	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.002	0.019	14.827	0.790	0.790	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.012	-0.006	12.761	-0.474	-0.474	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.020	-0.011	7.617	-1.097	-1.097	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.006	0.001	9.015	-2.079	-2.079	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	-0.023	10.179	0.708	0.708	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.895	0.943	12.703	14.773	14.773	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.009	12.663	0.388	0.388	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.848	0.926	16.708	12.597	12.597	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	0.008	19.173	-0.359	-0.359	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.827	-0.911	21.713	-11.791	-11.791	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.017	24.392	0.642	0.642	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	0.003	24.563	-0.457	-0.457	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.015	-0.012	22.353	0.593	0.593	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.001	0.007	25.377	0.292	0.292	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.898	0.944	24.618	11.755	11.755	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.006	0.008	24.541	-0.356	-0.356	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.025	-0.001	23.273	0.414	0.414	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.991	0.992	26.184	8.539	8.539	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.074	-0.054	22.474	-0.229	-0.229	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.869	0.920	23.717	9.447	9.447	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.015	0.010	19.629	-0.251	-0.251	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	-0.008	20.234	0.392	0.392	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.804	0.887	14.189	12.463	12.463	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.040	-0.010	16.677	0.406	0.406	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.025	-0.007	19.593	-0.452	-0.452	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.001	0.000	19.153	-0.078	-0.078	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.041	0.013	19.548	0.355	0.355	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.020	0.017	20.641	0.026	0.026	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.007	-0.023	18.297	-0.313	-0.313	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.025	-0.007	12.259	0.025	0.025	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.028	0.022	16.343	0.068	0.068	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.007	0.009	9.669	-0.249	-0.249	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.009	12.899	0.321	0.321	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.021	0.030	9.026	-0.641	-0.641	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.030	-0.008	9.525	0.688	0.688	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.058	0.013	6.507	-1.320	-1.320	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.039	-0.024	10.833	-0.553	-0.553	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.052	0.028	12.490	0.868	0.868	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.059	-0.014	14.188	1.441	1.441	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.009	-0.027	14.011	-0.470	-0.470	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.047	-0.007	11.990	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	-0.001	13.459	0.488	0.488	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.012	13.764	-0.327	-0.327	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.014	-0.004	8.130	0.364	0.364	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.022	0.023	14.752	-0.428	-0.428	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.031	-0.007	12.138	-0.259	-0.259	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.025	14.831	0.276	0.276	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.019	0.023	13.392	-0.440	-0.440	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.726	0.828	14.321	11.162	11.162	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.054	0.023	16.991	-0.225	-0.225	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.055	0.002	15.301	-0.108	-0.108	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.040	0.000	13.467	-0.556	-0.556	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.004	0.010	10.765	-0.476	-0.476	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	0.001	8.913	0.444	0.444	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.886	0.952	9.362	11.783	11.783	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.027	0.015	7.941	0.409	0.409	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.016	-0.012	6.353	-0.563	-0.563	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.007	0.003	3.108	-0.177	1.186	0.154	-0.385	-1.132	0.002
141	A	141	LEU	0	0.065	0.043	2.427	-8.813	-6.620	1.937	-1.394	-2.736	-0.011
142	A	142	ASN	0	0.034	0.009	3.783	-1.478	0.707	0.147	-0.493	-1.840	0.003
143	A	143	GLY	0	0.047	0.024	4.669	1.543	1.911	0.005	-0.063	-0.310	0.000
144	A	144	SER	0	-0.021	-0.016	3.732	2.104	2.774	0.015	-0.134	-0.550	0.001
145	A	145	CYS	0	-0.041	-0.005	2.597	-6.321	-6.112	5.337	-1.708	-3.838	0.006
146	A	146	GLY	0	0.045	0.015	5.187	-2.180	-2.041	-0.001	-0.013	-0.124	0.000
147	A	147	SER	0	-0.047	-0.022	7.856	1.266	1.266	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.010	-0.005	9.617	0.048	0.048	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.037	-0.025	12.231	0.378	0.378	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.036	-0.033	13.952	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.033	-0.001	17.721	0.367	0.367	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.055	-0.026	21.079	-0.163	-0.163	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.852	-0.917	24.224	-8.428	-8.428	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.038	0.016	27.816	0.039	0.039	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.859	-0.945	28.866	-8.696	-8.696	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.058	-0.009	26.116	-0.226	-0.226	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.010	-0.014	20.627	0.044	0.044	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.011	-0.001	22.231	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.058	0.022	16.931	-0.082	-0.082	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.014	16.011	0.218	0.218	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.022	0.020	7.247	-0.346	-0.346	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.035	9.631	-0.592	-0.592	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.011	-0.002	2.018	-11.435	-12.810	7.143	-2.114	-3.653	0.022
164	A	164	HIS	0	-0.016	-0.005	4.249	-5.715	-5.087	0.015	-0.076	-0.567	0.000
165	A	165	MET	0	-0.010	-0.006	2.242	-16.318	-11.518	12.058	-4.968	-11.890	0.012
166	A	166	GLU	-1	-0.834	-0.910	1.824	-41.289	-41.865	15.074	-3.648	-10.850	-0.003
167	A	167	LEU	0	-0.019	-0.002	3.640	-4.193	-2.939	0.037	-0.284	-1.008	0.000
168	A	168	PRO	0	0.007	-0.006	5.259	-0.251	-0.251	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.019	-0.022	7.670	0.171	0.171	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.010	0.013	6.074	0.651	0.651	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.050	-0.008	6.636	0.275	0.275	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.034	-0.030	3.394	1.143	1.930	0.011	-0.170	-0.628	0.001
173	A	173	ALA	0	0.038	0.014	6.432	-0.426	-0.426	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.030	-0.005	6.801	0.168	0.168	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.001	8.365	-0.115	-0.115	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.740	-0.838	10.862	-13.472	-13.472	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.024	-0.026	13.417	-0.934	-0.934	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.928	-0.955	15.697	-12.359	-12.359	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.006	0.003	11.664	-0.256	-0.256	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.023	-0.039	11.140	-0.868	-0.868	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.029	-0.001	4.524	-0.296	-0.004	0.005	-0.040	-0.257	0.000
182	A	182	TYR	0	-0.068	-0.011	10.522	1.007	1.007	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.042	0.012	10.810	-0.380	-0.380	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.058	-0.016	10.658	-0.163	-0.163	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.001	0.006	5.776	-0.318	-0.318	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.038	0.022	4.655	0.434	0.548	-0.001	-0.020	-0.093	0.000
187	A	187	ASP	-1	-0.699	-0.789	2.684	-31.007	-30.037	4.234	-2.504	-2.700	-0.011
188	A	188	ARG	1	0.893	0.946	2.417	23.816	22.056	1.539	2.490	-2.268	-0.005
189	A	189	GLN	0	-0.016	-0.010	2.451	-14.416	-9.636	4.016	-2.765	-6.031	-0.024
190	A	190	THR	0	-0.003	-0.012	3.434	1.973	1.899	0.050	0.435	-0.411	0.001
191	A	191	ALA	0	-0.008	-0.006	5.188	-0.541	-0.478	-0.001	-0.001	-0.062	0.000
192	A	192	GLN	0	0.002	0.005	3.001	2.950	3.387	0.026	-0.100	-0.362	-0.001
193	A	193	ALA	0	0.003	-0.001	7.809	0.207	0.207	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.001	0.009	11.015	0.159	0.159	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.002	0.000	12.353	0.222	0.222	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.004	-0.011	15.920	-0.260	-0.260	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.811	-0.893	16.127	-11.377	-11.377	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.034	-0.039	19.119	0.091	0.091	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.011	20.892	-0.234	-0.234	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.006	19.463	0.222	0.222	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.025	-0.030	23.751	0.082	0.082	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.009	26.812	0.183	0.183	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.013	-0.003	21.981	0.322	0.322	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.009	0.025	25.181	0.089	0.089	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.007	27.008	0.165	0.165	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.014	0.018	27.752	0.178	0.178	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.031	-0.021	25.772	0.169	0.169	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.034	0.016	28.317	0.107	0.107	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.010	-0.024	31.452	0.119	0.119	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.020	0.010	29.487	0.131	0.131	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.006	30.978	0.092	0.092	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.017	-0.003	32.486	0.143	0.143	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.048	-0.020	33.991	0.142	0.142	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.047	-0.037	32.228	0.101	0.101	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.006	0.010	35.156	0.037	0.037	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.874	-0.954	32.988	-6.843	-6.843	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.906	0.928	35.875	5.967	5.967	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.051	-0.024	32.945	0.161	0.161	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.018	0.012	33.873	0.081	0.081	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	0.010	37.258	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.017	-0.004	39.709	0.132	0.132	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.954	0.977	42.294	5.412	5.412	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.006	0.015	42.197	0.136	0.136	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.055	0.031	43.273	-0.068	-0.068	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.016	-0.024	38.996	-0.092	-0.092	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.004	0.010	42.005	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.051	0.021	35.901	-0.072	-0.072	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.010	-0.011	37.777	-0.205	-0.205	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.782	-0.902	38.509	-6.179	-6.179	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.055	-0.035	32.079	-0.054	-0.054	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	0.007	33.944	-0.219	-0.219	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.006	0.018	34.022	-0.153	-0.153	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.010	-0.011	34.264	-0.085	-0.085	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.024	0.013	30.797	-0.154	-0.154	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.042	0.011	29.618	-0.215	-0.215	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.881	0.969	30.050	7.637	7.637	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.050	-0.041	28.695	-0.061	-0.061	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.011	0.007	23.601	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.023	-0.002	24.987	-0.209	-0.209	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.887	-0.892	23.984	-9.240	-9.240	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.010	0.019	27.163	0.234	0.234	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.028	-0.011	29.926	-0.135	-0.135	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	-0.007	30.778	0.219	0.219	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.012	-0.020	33.574	0.061	0.061	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.842	-0.915	32.496	-7.414	-7.414	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.002	0.009	27.993	0.126	0.126	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.002	0.000	32.530	0.014	0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.839	-0.897	35.935	-6.581	-6.581	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.020	-0.007	29.772	0.030	0.030	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.066	-0.032	31.038	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.041	0.031	34.448	0.117	0.117	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.024	35.674	0.127	0.127	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.016	0.010	31.548	0.074	0.074	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.016	36.277	0.127	0.127	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.018	-0.015	38.981	0.132	0.132	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.033	-0.012	37.030	0.021	0.021	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.033	-0.039	37.281	0.089	0.089	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.005	0.020	40.521	0.095	0.095	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.022	-0.005	39.022	0.084	0.084	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.056	0.062	39.914	-0.139	-0.139	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.066	0.026	35.727	-0.042	-0.042	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.016	37.645	-0.088	-0.088	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.859	-0.929	39.746	-5.915	-5.915	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.008	34.505	-0.023	-0.023	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.070	-0.039	35.044	-0.142	-0.142	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.010	0.001	36.121	-0.071	-0.071	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.008	0.001	36.414	0.031	0.031	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	-0.002	29.792	-0.070	-0.070	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.860	0.927	33.594	6.365	6.365	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.976	-0.985	35.598	-6.435	-6.435	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.051	0.024	31.933	-0.042	-0.042	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.083	-0.036	29.059	-0.126	-0.126	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.078	-0.034	32.229	-0.050	-0.050	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.034	-0.027	35.322	0.010	0.010	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.017	0.028	32.023	0.021	0.021	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.002	0.000	28.861	0.068	0.068	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.025	-0.020	32.853	0.060	0.060	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.001	0.002	32.422	0.107	0.107	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.890	0.966	32.963	6.514	6.514	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.023	-0.018	29.337	-0.107	-0.107	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.003	0.006	29.313	0.191	0.191	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.000	0.002	28.068	-0.191	-0.191	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.029	-0.008	27.087	-0.197	-0.197	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.004	0.015	24.303	-0.264	-0.264	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.028	-0.009	25.434	0.220	0.220	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.031	-0.009	21.259	0.037	0.037	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.018	0.000	25.035	0.071	0.071	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.864	20.739	-9.668	-9.668	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.739	-0.823	20.029	-9.689	-9.689	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.800	-0.893	15.863	-11.299	-11.299	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.040	-0.015	20.157	-0.139	-0.139	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.002	-0.010	22.791	0.242	0.242	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	-0.005	25.212	0.096	0.096	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.016	0.009	26.778	0.152	0.152	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.746	-0.819	23.196	-9.314	-9.314	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.014	0.005	26.246	0.073	0.073	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.052	0.028	28.846	0.129	0.129	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.835	0.930	23.178	9.191	9.191	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.034	-0.042	25.008	0.152	0.152	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.067	-0.034	29.415	0.103	0.103	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.062	-0.040	32.732	0.186	0.186	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.017	0.006	32.144	0.090	0.090	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.021	-0.007	30.229	0.034	0.034	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.006	0.001	30.353	-0.101	-0.101	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.930	-0.960	27.534	-8.566	-8.566	0.000	0.000	0.000	0.000
306	A	505	HOH	0	-0.040	-0.060	12.403	0.084	0.084	0.000	0.000	0.000	0.000
307	A	506	HOH	0	-0.006	-0.013	21.694	0.043	0.043	0.000	0.000	0.000	0.000
308	A	510	HOH	0	-0.010	-0.006	7.466	-0.397	-0.397	0.000	0.000	0.000	0.000
309	A	511	HOH	0	-0.046	-0.034	9.489	0.127	0.127	0.000	0.000	0.000	0.000
310	A	512	HOH	0	-0.003	0.000	22.583	-0.187	-0.187	0.000	0.000	0.000	0.000
311	A	514	HOH	0	-0.003	-0.017	38.776	0.049	0.049	0.000	0.000	0.000	0.000
312	A	515	HOH	0	0.021	0.002	18.158	-0.222	-0.222	0.000	0.000	0.000	0.000
313	A	516	HOH	0	0.022	-0.011	6.997	0.568	0.568	0.000	0.000	0.000	0.000
314	A	517	HOH	0	-0.009	-0.025	19.019	0.158	0.158	0.000	0.000	0.000	0.000
315	A	518	HOH	0	-0.062	-0.046	21.751	0.093	0.093	0.000	0.000	0.000	0.000
316	A	519	HOH	0	-0.059	-0.046	23.518	0.046	0.046	0.000	0.000	0.000	0.000
317	A	520	HOH	0	-0.017	-0.023	23.279	-0.053	-0.053	0.000	0.000	0.000	0.000
318	A	522	HOH	0	0.028	0.016	15.587	-0.152	-0.152	0.000	0.000	0.000	0.000
319	A	524	HOH	0	-0.020	-0.029	10.412	-0.120	-0.120	0.000	0.000	0.000	0.000
320	A	525	HOH	0	-0.004	-0.008	13.996	-0.422	-0.422	0.000	0.000	0.000	0.000
321	A	526	HOH	0	-0.040	-0.042	13.706	-0.194	-0.194	0.000	0.000	0.000	0.000
322	A	527	HOH	0	-0.023	-0.042	24.186	-0.095	-0.095	0.000	0.000	0.000	0.000
323	A	528	HOH	0	-0.032	-0.037	13.436	-0.113	-0.113	0.000	0.000	0.000	0.000
324	A	530	HOH	0	-0.022	-0.022	12.570	0.125	0.125	0.000	0.000	0.000	0.000
325	A	532	HOH	0	-0.043	-0.042	5.703	-1.760	-1.722	0.000	-0.002	-0.036	0.000
326	A	533	HOH	0	0.002	-0.008	8.043	0.439	0.439	0.000	0.000	0.000	0.000
327	A	535	HOH	0	-0.026	-0.021	23.947	0.066	0.066	0.000	0.000	0.000	0.000
328	A	536	HOH	0	0.011	-0.005	10.005	0.061	0.061	0.000	0.000	0.000	0.000
329	A	537	HOH	0	-0.001	-0.007	24.120	0.053	0.053	0.000	0.000	0.000	0.000
330	A	538	HOH	0	-0.016	-0.001	21.942	0.093	0.093	0.000	0.000	0.000	0.000
331	A	539	HOH	0	0.043	0.027	43.259	-0.017	-0.017	0.000	0.000	0.000	0.000
332	A	540	HOH	0	-0.005	-0.003	17.421	-0.088	-0.088	0.000	0.000	0.000	0.000
333	A	541	HOH	0	-0.049	-0.036	38.192	0.037	0.037	0.000	0.000	0.000	0.000
334	A	542	HOH	0	0.002	-0.004	28.549	-0.075	-0.075	0.000	0.000	0.000	0.000
335	A	545	HOH	0	0.002	0.000	27.194	0.129	0.129	0.000	0.000	0.000	0.000
336	A	552	HOH	0	-0.016	-0.021	25.608	-0.040	-0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #337(A:401:Y6G )