FMO DATABASE

FMODB ID: 59M6Z

Calculation Name: 7LMD-A-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: Y6A

PDB ID: 7LMD

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	348
LigandResidueName	Y6A
LigandFragmentNumber	348
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4491722.178631
FMO2-HF: Nuclear repulsion	4366204.079443
FMO2-HF: Total energy	-125518.099188
FMO2-MP2: Total energy	-125870.303277

3D Structure

Snapshot

Ligand structure

Y6A

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.
-126.032	-93.616	69.410	-27.026	-74.802	0.033

Interactive mode: IFIE and PIEDA for fragment #348(A:401:Y6A )

Summations of interaction energy for fragment #348(A:401:Y6A )

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.
-126.032	-93.616	69.41	-27.026	-74.802	-0.033

Interaction energy analysis for fragmet #348(A:401:Y6A )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : 0.014

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	-0.013	-0.001	34.486	-0.010	-0.010	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.048	-0.022	31.299	0.001	0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.004	-0.003	26.167	0.012	0.012	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.945	0.959	23.381	-0.462	-0.462	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.846	0.909	17.731	-0.937	-0.937	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.023	0.005	20.903	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.009	0.011	18.223	0.043	0.043	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.009	-0.012	20.189	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.011	-0.002	20.793	0.045	0.045	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	-0.004	18.545	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.029	20.252	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.865	0.913	22.580	-0.519	-0.519	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.027	0.024	16.460	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.843	-0.901	18.307	0.731	0.731	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.020	19.348	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.030	-0.022	19.192	-0.089	-0.089	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.047	0.020	12.837	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.006	15.081	-0.125	-0.125	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.049	-0.027	12.907	0.059	0.059	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.007	-0.015	10.484	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.033	0.001	8.939	-0.192	-0.192	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.046	-0.006	7.042	0.342	0.342	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.017	-0.013	6.475	-0.927	-0.927	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.003	0.002	3.440	0.253	0.433	0.000	-0.046	-0.134	0.000
25	A	25	THR	0	-0.011	0.008	2.259	1.575	3.056	1.849	-0.992	-2.339	-0.005
26	A	26	THR	0	0.043	0.021	4.838	-0.230	-0.119	-0.001	-0.009	-0.101	0.000
27	A	27	LEU	0	-0.047	-0.010	4.600	0.112	0.253	-0.001	-0.008	-0.133	0.000
28	A	28	ASN	0	-0.041	-0.027	8.146	-0.550	-0.550	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.006	10.586	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.015	-0.011	13.191	0.126	0.126	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.009	-0.005	16.150	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.010	0.003	19.501	0.059	0.059	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.768	-0.870	22.275	0.253	0.253	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.881	-0.928	24.073	0.028	0.028	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	0.002	18.939	-0.078	-0.078	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.005	14.910	0.099	0.099	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.028	-0.018	14.952	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.023	0.007	9.729	0.159	0.159	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.033	0.023	6.404	-0.133	-0.133	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.872	0.905	7.634	-1.044	-1.044	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.043	-0.033	3.056	-9.664	-5.098	1.550	-1.479	-4.637	-0.013
42	A	42	VAL	0	0.019	0.007	3.073	-7.452	-6.087	0.071	-0.571	-0.865	-0.006
43	A	43	ILE	0	-0.063	-0.037	5.089	-0.748	-0.644	-0.001	-0.005	-0.098	0.000
44	A	44	CYS	0	-0.059	-0.017	2.746	1.879	3.040	0.137	-0.472	-0.826	-0.001
45	A	45	THR	0	0.000	-0.014	1.890	-18.553	-18.455	8.221	-4.237	-4.081	-0.048
46	A	46	SER	0	0.026	-0.017	2.130	-6.335	-5.572	8.651	-2.957	-6.457	0.012
47	A	47	GLU	-1	-0.924	-0.967	3.523	-1.716	-2.203	0.209	1.037	-0.758	0.005
48	A	48	ASP	-1	-0.805	-0.875	5.281	-3.772	-3.772	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.019	0.005	2.485	-6.318	-3.276	4.688	-1.563	-6.167	0.012
50	A	50	LEU	0	-0.024	-0.001	5.750	0.532	0.674	-0.001	-0.006	-0.135	0.000
51	A	51	ASN	0	-0.089	-0.060	7.898	0.305	0.305	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.011	0.038	6.300	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.010	-0.007	9.542	0.322	0.322	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.055	-0.026	4.832	-1.112	-0.910	0.000	-0.025	-0.177	0.000
55	A	55	GLU	-1	-0.811	-0.887	11.035	-0.717	-0.717	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.839	-0.905	14.000	-0.942	-0.942	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.071	-0.047	7.609	0.017	0.017	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.016	11.053	-0.180	-0.180	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.010	0.012	12.561	0.110	0.110	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.803	0.897	11.973	1.436	1.436	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.837	0.940	7.095	3.774	3.774	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.017	0.002	13.495	0.212	0.212	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.025	0.016	15.326	-0.150	-0.150	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.054	0.038	16.611	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.049	-0.023	12.021	0.054	0.054	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.010	0.008	10.470	-0.284	-0.284	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.011	0.001	12.512	0.250	0.250	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.040	0.010	13.478	-0.063	-0.063	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.018	-0.010	16.014	0.010	0.010	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.045	0.024	17.593	0.082	0.082	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.022	0.009	19.501	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.027	-0.025	20.721	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.032	0.004	23.044	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.031	0.007	18.107	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.010	0.006	19.472	0.024	0.024	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.906	0.961	19.998	0.135	0.135	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.011	16.505	0.057	0.057	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.072	-0.053	19.859	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.010	20.434	0.033	0.033	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.038	-0.020	15.529	-0.069	-0.069	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.025	0.004	16.672	0.058	0.058	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.019	0.009	12.511	-0.146	-0.146	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.029	-0.012	14.530	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.044	-0.017	12.848	0.037	0.037	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.036	0.029	7.547	-0.213	-0.213	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.007	0.003	8.981	0.026	0.026	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.013	9.690	-0.220	-0.220	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.856	0.923	13.120	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.014	12.947	-0.095	-0.095	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.859	0.934	17.122	0.161	0.161	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.024	0.007	19.568	-0.082	-0.082	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.882	-0.951	22.158	-0.101	-0.101	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.044	-0.015	24.938	0.027	0.027	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.027	0.002	25.013	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.014	-0.014	22.253	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.004	0.006	25.512	0.027	0.027	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.911	0.957	24.412	-0.302	-0.302	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.014	0.022	24.471	0.064	0.064	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.043	-0.006	23.141	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.890	0.925	25.993	-0.387	-0.387	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.068	-0.055	22.404	0.072	0.072	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.917	0.934	23.667	-0.577	-0.577	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.014	19.621	0.105	0.105	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.010	20.296	-0.078	-0.078	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.836	0.903	14.204	-1.202	-1.202	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.036	-0.011	16.491	-0.126	-0.126	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.043	0.008	19.570	0.067	0.067	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.021	0.007	18.897	0.080	0.080	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.044	0.013	19.726	-0.126	-0.126	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.055	-0.017	20.693	-0.097	-0.097	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.026	-0.033	18.444	0.156	0.156	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	-0.003	12.445	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.023	0.014	16.474	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.016	9.835	0.091	0.091	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.006	13.138	-0.223	-0.223	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.044	9.222	0.272	0.272	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.037	-0.012	9.490	-0.689	-0.689	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.055	0.024	6.603	0.783	0.783	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.009	-0.001	10.895	-0.329	-0.329	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.046	0.025	12.541	-0.181	-0.181	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.072	-0.021	14.181	-0.074	-0.074	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.020	13.950	0.192	0.192	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.016	11.927	-0.106	-0.106	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.026	0.002	13.686	-0.180	-0.180	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.011	-0.004	13.772	0.234	0.234	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.012	0.013	8.334	-0.109	-0.109	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.054	0.040	15.057	0.208	0.208	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.016	0.008	12.184	0.178	0.178	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.024	0.021	14.880	-0.135	-0.135	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.023	13.548	0.296	0.296	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.737	0.839	14.506	-1.463	-1.463	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.016	0.009	17.076	0.065	0.065	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.049	-0.012	15.097	0.144	0.144	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.020	-0.029	13.377	0.089	0.089	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.001	0.003	10.655	0.334	0.334	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.011	-0.006	9.012	-0.506	-0.506	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.890	0.948	9.520	-0.854	-0.854	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.034	0.019	8.106	-0.323	-0.323	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.034	-0.021	6.530	-0.792	-0.792	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.015	-0.009	3.309	-0.682	0.467	0.084	-0.313	-0.920	0.002
141	A	141	LEU	0	0.052	0.036	2.452	-7.305	-5.269	1.470	-1.144	-2.361	-0.011
142	A	142	ASN	0	0.057	0.019	3.614	1.031	3.730	0.247	-0.786	-2.160	0.005
143	A	143	GLY	0	0.038	0.022	4.502	-1.209	-0.741	0.013	-0.086	-0.395	0.001
144	A	144	SER	0	-0.036	-0.026	3.881	0.258	0.855	0.007	-0.100	-0.503	0.000
145	A	145	CYS	0	-0.022	0.005	2.617	-5.791	-5.703	5.269	-1.691	-3.666	0.008
146	A	146	GLY	0	0.061	0.018	5.215	-2.153	-2.005	-0.001	-0.012	-0.136	0.000
147	A	147	SER	0	-0.052	-0.023	7.768	-0.907	-0.907	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.002	-0.008	9.516	0.504	0.504	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.027	12.191	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.047	-0.044	14.033	-0.197	-0.197	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.027	-0.002	17.801	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.065	-0.028	21.169	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.879	-0.935	24.217	0.515	0.515	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.012	0.007	27.679	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.835	-0.903	29.244	0.409	0.409	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.017	0.016	25.961	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.015	0.008	20.660	0.029	0.029	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.015	0.001	22.173	-0.056	-0.056	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.076	0.026	16.832	0.096	0.096	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.012	0.021	15.787	-0.135	-0.135	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.020	0.019	7.140	-0.514	-0.514	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.032	0.038	9.461	-0.422	-0.422	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.013	-0.004	2.007	-13.214	-14.606	7.439	-2.261	-3.787	0.025
164	A	164	HIS	0	-0.033	-0.018	4.331	-1.822	-1.219	0.012	-0.071	-0.544	0.000
165	A	165	MET	0	-0.004	0.000	2.412	-12.180	-6.757	10.772	-4.955	-11.240	0.018
166	A	166	GLU	-1	-0.839	-0.910	2.007	-21.085	-17.700	9.016	-2.457	-9.945	-0.004
167	A	167	LEU	0	-0.012	0.002	3.837	-2.289	-1.352	0.016	-0.191	-0.762	0.000
168	A	168	PRO	0	0.021	-0.001	5.370	-0.731	-0.731	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.043	-0.030	7.987	-0.265	-0.265	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.015	6.396	-0.330	-0.330	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.055	-0.011	6.846	-0.100	-0.100	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.026	-0.027	3.533	1.538	2.134	0.005	-0.117	-0.484	0.000
173	A	173	ALA	0	0.029	0.011	6.449	-2.085	-2.085	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.040	0.004	6.791	2.493	2.493	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.028	-0.002	8.371	-0.713	-0.713	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.746	-0.857	10.901	1.360	1.360	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.004	-0.015	13.430	0.053	0.053	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.844	-0.874	15.752	0.306	0.306	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.024	0.016	11.719	-0.166	-0.166	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.031	-0.023	11.118	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.041	0.006	4.511	-0.261	0.030	0.004	-0.040	-0.256	0.000
182	A	182	TYR	0	-0.075	-0.020	10.546	-0.590	-0.590	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.056	0.023	10.707	0.342	0.342	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.034	-0.013	10.525	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.007	0.007	5.551	-0.146	-0.146	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.021	0.010	4.816	0.094	0.094	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.735	-0.820	2.650	-2.449	-2.091	5.040	-2.638	-2.760	-0.011
188	A	188	ARG	1	0.952	0.980	2.507	3.058	0.596	1.460	3.202	-2.200	-0.005
189	A	189	GLN	0	0.009	0.010	2.520	-9.916	-5.898	3.138	-2.135	-5.021	-0.018
190	A	190	THR	0	-0.009	-0.017	3.553	0.083	0.243	0.030	0.179	-0.369	0.001
191	A	191	ALA	0	0.000	0.003	5.065	-0.138	-0.083	-0.001	-0.001	-0.053	0.000
192	A	192	GLN	0	-0.012	-0.011	3.060	0.874	1.264	0.018	-0.076	-0.332	0.000
193	A	193	ALA	0	0.010	0.006	8.217	0.231	0.231	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.028	0.019	11.029	0.105	0.105	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.020	-0.009	12.236	-0.157	-0.157	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.018	0.001	15.720	0.079	0.079	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.791	-0.889	17.354	1.247	1.247	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.042	-0.036	19.469	-0.118	-0.118	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.013	0.001	21.452	0.099	0.099	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.045	-0.008	19.962	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.029	-0.023	24.233	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.013	-0.001	27.216	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.038	0.023	22.455	-0.072	-0.072	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.017	0.013	25.501	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.008	27.420	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.019	28.288	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.024	-0.011	26.406	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.000	28.703	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.035	31.842	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.040	0.021	29.863	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.007	31.265	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.031	-0.006	32.766	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.040	-0.018	34.260	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.030	-0.029	32.701	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.030	-0.005	35.338	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.849	-0.909	32.806	0.292	0.292	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.948	0.949	36.009	-0.240	-0.240	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.064	-0.040	33.125	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.016	0.003	34.214	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.016	0.011	37.501	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.004	-0.008	39.861	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.928	0.958	42.775	-0.165	-0.165	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.045	-0.009	42.251	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.062	0.002	42.980	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.043	39.013	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.019	0.013	41.851	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.047	36.602	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.007	0.000	38.238	0.010	0.010	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.812	-0.866	38.966	0.239	0.239	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.044	0.020	32.231	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.016	-0.003	34.457	0.029	0.029	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.030	-0.002	34.449	0.009	0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.025	-0.012	33.884	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.002	30.982	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.012	0.005	30.407	0.027	0.027	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.867	0.948	30.582	-0.239	-0.239	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.014	-0.006	29.216	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.010	0.011	25.435	0.037	0.037	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.012	0.026	25.531	0.062	0.062	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.831	-0.883	24.231	0.718	0.718	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.026	-0.005	27.657	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.001	0.005	30.492	0.025	0.025	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.024	-0.011	31.649	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.025	-0.014	34.307	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.855	-0.920	32.795	0.394	0.394	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.008	0.012	28.457	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.041	-0.024	33.021	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.904	36.410	0.316	0.316	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.032	-0.011	30.289	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.050	-0.021	31.424	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.026	0.020	34.819	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.003	-0.008	35.913	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.022	0.018	31.791	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.040	-0.019	36.518	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.032	-0.023	39.274	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.050	-0.026	36.469	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.033	37.538	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.008	0.013	40.746	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.021	0.004	39.482	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.052	0.041	40.293	0.018	0.018	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.026	36.150	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.011	0.002	38.101	0.008	0.008	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.743	-0.832	40.218	0.228	0.228	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.011	34.931	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.069	-0.039	35.554	0.016	0.016	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.022	36.638	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	-0.004	36.549	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	0.001	30.072	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.869	0.921	33.662	-0.230	-0.230	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.824	-0.897	35.922	0.221	0.221	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.014	-0.001	32.152	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.050	-0.008	29.148	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.037	-0.001	32.548	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.097	-0.056	35.575	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.005	0.019	32.031	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.003	-0.001	28.470	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.054	-0.035	33.214	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.005	32.751	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.888	0.977	33.515	-0.228	-0.228	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.008	-0.006	29.440	0.007	0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.018	-0.001	29.590	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.019	0.013	28.198	0.027	0.027	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.023	0.000	27.249	0.028	0.028	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.028	0.004	24.674	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.042	-0.002	25.641	-0.024	-0.024	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.016	21.535	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.011	-0.016	25.396	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.780	-0.883	20.520	0.828	0.828	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.734	-0.816	20.373	0.881	0.881	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.761	-0.861	15.937	1.436	1.436	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.051	-0.021	20.649	0.047	0.047	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.007	-0.004	23.080	-0.067	-0.067	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.011	25.605	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.026	0.017	26.172	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.758	-0.837	23.459	0.837	0.837	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.023	-0.012	26.560	-0.022	-0.022	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.001	-0.006	29.260	-0.030	-0.030	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.911	0.957	23.295	-0.746	-0.746	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.010	0.003	25.657	-0.034	-0.034	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.095	-0.051	29.666	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.051	-0.019	32.993	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	302	GLY	-1	-0.993	-0.975	31.867	0.406	0.406	0.000	0.000	0.000	0.000
303	A	509	HOH	0	-0.017	-0.022	15.873	0.016	0.016	0.000	0.000	0.000	0.000
304	A	514	HOH	0	-0.010	-0.017	18.002	-0.052	-0.052	0.000	0.000	0.000	0.000
305	A	517	HOH	0	0.001	-0.015	37.402	0.001	0.001	0.000	0.000	0.000	0.000
306	A	518	HOH	0	-0.013	0.002	24.178	0.023	0.023	0.000	0.000	0.000	0.000
307	A	520	HOH	0	-0.009	-0.029	12.426	0.069	0.069	0.000	0.000	0.000	0.000
308	A	524	HOH	0	-0.024	-0.022	26.504	0.002	0.002	0.000	0.000	0.000	0.000
309	A	530	HOH	0	-0.001	0.003	22.765	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	532	HOH	0	-0.054	-0.052	23.222	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	537	HOH	0	-0.019	-0.024	23.163	-0.011	-0.011	0.000	0.000	0.000	0.000
312	A	538	HOH	0	-0.030	-0.029	13.780	0.097	0.097	0.000	0.000	0.000	0.000
313	A	539	HOH	0	-0.029	-0.026	9.494	-0.082	-0.082	0.000	0.000	0.000	0.000
314	A	547	HOH	0	-0.039	-0.027	13.111	-0.063	-0.063	0.000	0.000	0.000	0.000
315	A	556	HOH	0	-0.015	-0.015	41.817	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	557	HOH	0	-0.048	-0.035	44.447	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	562	HOH	0	-0.008	-0.044	6.977	-0.024	-0.024	0.000	0.000	0.000	0.000
318	A	563	HOH	0	-0.019	-0.029	18.026	0.013	0.013	0.000	0.000	0.000	0.000
319	A	565	HOH	0	0.032	0.007	25.235	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	570	HOH	0	-0.023	-0.044	24.633	0.024	0.024	0.000	0.000	0.000	0.000
321	A	573	HOH	0	-0.018	-0.026	10.173	0.358	0.358	0.000	0.000	0.000	0.000
322	A	576	HOH	0	-0.031	-0.037	44.265	0.004	0.004	0.000	0.000	0.000	0.000
323	A	581	HOH	0	-0.052	-0.045	23.989	-0.018	-0.018	0.000	0.000	0.000	0.000
324	A	585	HOH	0	-0.012	-0.028	27.343	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	591	HOH	0	-0.010	-0.003	30.133	0.012	0.012	0.000	0.000	0.000	0.000
326	A	592	HOH	0	-0.004	-0.019	42.142	0.002	0.002	0.000	0.000	0.000	0.000
327	A	598	HOH	0	0.029	0.018	18.015	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	601	HOH	0	-0.009	-0.011	25.856	0.002	0.002	0.000	0.000	0.000	0.000
329	A	603	HOH	0	0.006	-0.003	10.114	0.012	0.012	0.000	0.000	0.000	0.000
330	A	607	HOH	0	0.019	0.009	15.847	-0.028	-0.028	0.000	0.000	0.000	0.000
331	A	610	HOH	0	-0.040	-0.034	18.040	0.046	0.046	0.000	0.000	0.000	0.000
332	A	615	HOH	0	-0.009	-0.027	19.625	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	617	HOH	0	-0.025	-0.027	18.846	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	619	HOH	0	-0.034	-0.030	40.054	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	626	HOH	0	-0.041	-0.046	11.651	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	627	HOH	0	-0.010	-0.014	8.024	-0.037	-0.037	0.000	0.000	0.000	0.000
337	A	629	HOH	0	-0.002	-0.019	19.063	-0.041	-0.041	0.000	0.000	0.000	0.000
338	A	630	HOH	0	-0.011	-0.009	24.848	0.005	0.005	0.000	0.000	0.000	0.000
339	A	636	HOH	0	-0.044	-0.037	20.596	0.019	0.019	0.000	0.000	0.000	0.000
340	A	654	HOH	0	0.010	0.007	27.143	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	655	HOH	0	0.004	-0.003	22.727	-0.019	-0.019	0.000	0.000	0.000	0.000
342	A	661	HOH	0	0.010	0.008	23.075	-0.028	-0.028	0.000	0.000	0.000	0.000
343	A	666	HOH	0	-0.018	-0.015	17.283	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	699	HOH	0	-0.025	-0.020	26.895	0.001	0.001	0.000	0.000	0.000	0.000
345	A	701	HOH	0	-0.027	-0.020	40.779	0.001	0.001	0.000	0.000	0.000	0.000
346	A	702	HOH	0	-0.015	-0.013	28.962	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	713	HOH	0	-0.015	-0.008	27.284	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #348(A:401:Y6A )