FMO DATABASE

FMODB ID: Z289N

Calculation Name: 7BRO-A-Xray170

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7BRO

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	339
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4340389.657824
FMO2-HF: Nuclear repulsion	4217499.144213
FMO2-HF: Total energy	-122890.513611
FMO2-MP2: Total energy	-123235.66088

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY )

Summations of interaction energy for fragment #1(A:2:GLY )

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.
-7.898	-4.343	0.794	-2.227	-2.121	-0.014

Interaction energy analysis for fragmet #1(A:2:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.015

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].
3	A	4	ARG	1	0.962	0.981	3.808	-2.799	-1.540	-0.004	-0.551	-0.704	0.001
4	A	5	LYS	1	0.909	0.959	5.400	-0.496	-0.444	0.000	-0.006	-0.046	0.000
5	A	6	MET	0	-0.022	0.002	8.587	0.289	0.289	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.015	0.010	11.405	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.018	-0.024	14.885	0.012	0.012	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.010	-0.007	18.126	0.019	0.019	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.017	-0.046	20.141	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.041	0.030	22.348	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.889	0.925	25.379	-0.060	-0.060	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.030	0.015	24.906	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.807	-0.871	23.987	0.133	0.133	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.086	-0.028	27.593	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	CYS	0	-0.002	0.004	30.297	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.032	0.039	27.686	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.001	0.001	31.103	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.027	-0.001	33.438	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.030	-0.010	35.440	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.061	0.049	37.408	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	CYS	0	-0.001	0.024	40.013	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.026	-0.006	42.674	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.015	-0.010	40.922	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.044	0.006	37.320	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.004	-0.034	34.931	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.039	-0.020	32.894	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.063	-0.038	28.945	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.018	-0.004	32.180	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.010	-0.009	29.869	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	TRP	0	-0.032	-0.020	32.969	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.017	0.011	32.564	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.858	-0.923	36.227	0.021	0.021	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.862	-0.909	39.365	0.022	0.022	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.051	-0.031	39.110	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.006	0.000	36.634	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.015	-0.007	34.380	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	CYS	0	0.028	0.013	34.375	0.005	0.005	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.016	0.004	32.618	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.873	0.919	35.421	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	41	HIS	0	-0.057	-0.031	33.452	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.029	0.015	37.702	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.042	-0.034	39.136	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	CYS	0	-0.072	-0.018	40.865	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.031	0.020	41.476	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.038	-0.010	40.744	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.952	-0.971	41.714	0.013	0.013	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.850	-0.933	44.302	0.013	0.013	0.000	0.000	0.000	0.000
48	A	49	MET	0	-0.033	-0.005	37.115	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.031	0.032	40.772	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.061	-0.023	42.717	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.008	0.034	41.596	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.032	0.024	44.914	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.055	-0.031	39.470	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.913	-0.952	45.531	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.880	-0.940	48.522	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.109	-0.067	45.260	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.033	-0.028	45.202	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.023	0.022	47.858	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.887	0.952	48.901	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.837	0.943	45.912	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.045	0.019	49.697	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	ASN	0	0.020	-0.005	48.244	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.011	0.004	47.704	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.060	-0.031	47.334	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.007	0.009	42.563	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.007	0.010	41.421	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.041	0.010	38.628	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.022	-0.015	38.197	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.067	0.038	35.981	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.003	-0.001	35.254	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	ASN	0	0.002	-0.010	36.057	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.046	0.003	39.331	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.005	-0.014	40.691	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.009	0.003	39.270	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.974	0.984	43.433	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.020	0.018	43.733	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.074	-0.051	46.300	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.004	-0.014	47.643	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.022	0.003	45.188	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.035	-0.006	44.470	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	MET	0	0.007	0.006	41.899	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.032	0.016	39.398	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.020	0.013	38.795	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	CYS	0	0.013	0.035	36.569	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.027	-0.010	34.667	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.017	-0.014	37.527	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.931	0.977	38.767	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.003	-0.007	40.291	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.986	0.995	42.061	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.017	0.006	41.671	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.866	-0.924	44.702	0.027	0.027	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.069	-0.041	42.363	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.028	-0.007	42.139	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.063	-0.063	34.591	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.013	-0.011	38.352	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.886	0.940	33.141	-0.065	-0.065	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.028	0.024	33.322	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.050	-0.015	30.085	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.952	0.967	32.195	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.021	0.003	30.932	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.975	0.979	29.732	0.009	0.009	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.007	0.010	30.809	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.013	-0.009	27.352	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.849	0.918	29.478	0.023	0.023	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.033	0.000	23.067	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.033	-0.006	25.675	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.007	-0.004	24.093	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.054	0.019	20.279	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	110	GLN	0	0.013	0.020	19.194	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.037	-0.036	15.280	0.016	0.016	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.023	-0.017	17.890	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.013	0.023	16.908	0.020	0.020	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.017	0.013	18.551	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.003	0.007	19.728	0.025	0.025	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.051	0.039	21.144	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	117	CYS	0	-0.030	-0.003	22.918	0.014	0.014	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.030	0.017	22.662	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.003	-0.003	28.838	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.020	0.009	31.273	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.082	-0.026	28.755	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.004	-0.028	25.013	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.022	-0.001	22.622	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.001	-0.005	19.580	0.025	0.025	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.020	-0.007	16.691	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.014	-0.010	14.458	0.051	0.051	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.020	0.019	12.662	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	CYS	0	-0.053	-0.023	14.263	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.081	0.022	15.960	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.062	0.009	17.831	0.010	0.010	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.741	0.868	16.391	0.109	0.109	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.044	0.027	21.014	0.011	0.011	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.048	-0.002	24.242	0.006	0.006	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.012	-0.035	25.395	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.002	-0.007	23.925	0.009	0.009	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.011	-0.009	20.072	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.967	0.986	16.836	0.094	0.094	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.046	0.025	17.555	0.006	0.006	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.080	-0.081	18.443	0.005	0.005	0.000	0.000	0.000	0.000
139	A	140	PHE	0	-0.019	0.025	20.395	0.011	0.011	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.086	0.044	24.102	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.008	-0.009	26.509	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.070	0.040	29.976	0.005	0.005	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.007	0.012	25.553	0.006	0.006	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.007	0.016	27.681	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.041	0.020	29.945	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.071	-0.033	25.226	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.003	-0.014	25.968	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.011	-0.018	22.765	0.012	0.012	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.019	-0.030	21.397	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.045	0.002	20.375	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.057	-0.022	22.021	0.005	0.005	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.900	-0.945	22.969	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.034	0.010	24.917	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.946	-0.980	26.483	0.019	0.019	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.073	-0.021	28.178	0.006	0.006	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.010	0.005	25.813	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.016	-0.014	25.979	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.051	0.021	26.023	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.037	-0.006	23.314	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.032	0.031	24.711	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	MET	0	0.030	0.035	26.842	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.031	0.025	25.886	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	HIS	1	0.788	0.888	27.844	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	165	MET	0	0.052	0.024	29.811	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.914	-0.952	26.452	0.039	0.039	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.041	-0.019	28.363	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.027	-0.001	29.263	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.032	-0.020	27.605	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.022	0.023	25.448	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.062	-0.009	22.742	0.005	0.005	0.000	0.000	0.000	0.000
171	A	172	HIS	0	0.010	0.021	22.265	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.032	0.013	25.511	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	174	GLY	0	-0.025	-0.040	27.919	0.008	0.008	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.039	-0.013	29.117	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.736	-0.854	29.515	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.033	-0.030	29.503	0.004	0.004	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.967	-0.973	32.757	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.050	-0.021	34.523	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.005	-0.020	34.717	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.007	-0.027	31.503	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.073	-0.020	28.100	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.047	0.024	29.958	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.041	0.002	31.307	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.011	0.000	28.700	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.042	0.012	33.934	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.785	-0.827	35.709	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.888	0.908	36.659	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.003	0.005	34.476	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.044	-0.034	37.014	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.000	-0.006	35.967	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	GLN	0	-0.001	0.002	33.511	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.007	0.010	32.435	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.014	0.004	28.118	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.000	-0.003	29.796	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.003	-0.017	27.089	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.853	-0.920	21.447	-0.086	-0.086	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.024	-0.028	22.996	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.036	-0.017	16.992	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.019	0.003	17.495	0.007	0.007	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.019	-0.039	17.691	-0.038	-0.038	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.023	-0.002	18.337	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.002	-0.002	14.922	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.003	0.017	13.716	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.015	-0.007	13.612	-0.067	-0.067	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.032	0.026	14.476	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	207	TRP	0	0.008	0.002	6.319	0.097	0.097	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.001	-0.007	9.557	-0.165	-0.165	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.016	-0.028	11.545	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.053	0.030	8.654	0.010	0.010	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.022	0.004	7.200	-0.198	-0.198	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.050	-0.015	8.225	0.075	0.075	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.017	-0.007	10.707	0.056	0.056	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.086	-0.054	6.361	0.029	0.029	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.004	0.006	7.865	0.009	0.009	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.844	-0.923	6.704	-0.764	-0.764	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.944	0.954	9.125	0.336	0.336	0.000	0.000	0.000	0.000
217	A	218	TRP	0	-0.080	-0.052	10.180	0.101	0.101	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.029	0.019	10.175	0.050	0.050	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.008	0.018	15.079	0.029	0.029	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.028	0.030	17.409	0.022	0.022	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.867	0.908	20.457	0.184	0.184	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.011	0.027	23.958	0.017	0.017	0.000	0.000	0.000	0.000
223	A	224	THR	0	0.036	0.017	24.469	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.040	-0.025	25.021	0.008	0.008	0.000	0.000	0.000	0.000
225	A	226	THR	0	0.005	0.004	27.746	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.076	0.024	26.562	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.017	-0.005	28.764	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.830	-0.920	30.119	-0.095	-0.095	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.067	-0.030	21.316	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	ASN	0	0.066	0.043	26.334	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.003	0.013	27.881	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.024	-0.012	24.681	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.014	0.002	24.064	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	235	MET	0	0.006	-0.002	25.149	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.920	0.980	27.534	0.101	0.101	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.031	-0.017	22.417	0.007	0.007	0.000	0.000	0.000	0.000
237	A	238	ASN	0	0.001	0.009	22.861	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.017	0.008	16.574	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.876	-0.911	22.415	-0.088	-0.088	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.014	0.005	24.180	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.023	-0.016	22.069	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	THR	0	0.022	-0.001	25.605	0.009	0.009	0.000	0.000	0.000	0.000
243	A	244	GLN	0	0.013	-0.014	26.768	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.810	-0.898	27.943	-0.091	-0.091	0.000	0.000	0.000	0.000
245	A	246	HIS	0	-0.024	-0.021	23.001	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.035	-0.026	22.990	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.839	-0.915	24.293	-0.115	-0.115	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.062	-0.032	21.200	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.055	-0.026	17.882	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.030	0.021	20.547	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.016	-0.021	20.250	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.047	0.026	14.762	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.057	-0.022	17.939	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.014	-0.020	20.262	0.004	0.004	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.028	0.004	16.273	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.044	-0.040	14.798	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.006	0.011	17.759	0.005	0.005	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.040	-0.010	16.427	0.009	0.009	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.061	0.050	20.433	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	261	VAL	0	0.065	0.029	21.021	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.013	-0.018	21.679	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.864	-0.935	21.931	-0.165	-0.165	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.012	0.010	14.933	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	265	CYS	0	-0.046	-0.027	18.707	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.006	0.004	21.058	0.005	0.005	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.001	0.001	17.029	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.017	0.013	16.268	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.912	0.949	18.401	0.146	0.146	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.923	-0.960	20.230	-0.173	-0.173	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.000	-0.001	14.154	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.059	-0.020	18.199	0.009	0.009	0.000	0.000	0.000	0.000
272	A	273	GLN	0	-0.062	-0.029	20.427	0.024	0.024	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.063	-0.030	20.927	0.011	0.011	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.021	0.026	18.378	0.009	0.009	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.003	-0.011	10.812	0.002	0.002	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.030	-0.020	15.741	0.005	0.005	0.000	0.000	0.000	0.000
277	A	278	GLY	0	-0.001	0.003	16.021	0.008	0.008	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.916	0.976	12.372	0.274	0.274	0.000	0.000	0.000	0.000
279	A	280	THR	0	-0.011	-0.017	7.606	0.002	0.002	0.000	0.000	0.000	0.000
280	A	281	ILE	0	0.006	0.020	7.471	0.061	0.061	0.000	0.000	0.000	0.000
281	A	282	LEU	0	0.004	-0.004	3.351	-0.639	-0.286	0.051	-0.137	-0.267	0.000
282	A	283	GLY	0	-0.035	-0.013	2.771	-3.369	-1.497	0.747	-1.525	-1.093	-0.015
283	A	284	SER	0	-0.032	-0.011	4.463	0.308	0.327	0.000	-0.008	-0.011	0.000
284	A	285	ALA	0	0.040	0.008	6.743	0.088	0.088	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.035	-0.013	9.888	0.083	0.083	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.002	0.000	10.059	-0.137	-0.137	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.835	-0.915	8.560	-0.301	-0.301	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.755	-0.872	10.865	-0.217	-0.217	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.698	-0.771	12.251	-0.016	-0.016	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.024	-0.019	7.297	0.015	0.015	0.000	0.000	0.000	0.000
291	A	292	THR	0	0.003	0.017	12.776	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	293	PRO	0	0.068	0.005	15.212	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	294	PHE	0	0.018	0.005	16.806	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.748	-0.841	13.410	-0.119	-0.119	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.010	-0.001	11.476	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.033	0.017	13.159	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.882	0.975	15.519	0.081	0.081	0.000	0.000	0.000	0.000
298	A	299	GLN	0	-0.077	-0.053	8.735	0.033	0.033	0.000	0.000	0.000	0.000
299	A	300	CYS	0	-0.103	-0.042	10.648	-0.091	-0.091	0.000	0.000	0.000	0.000
300	A	301	SER	-1	-0.935	-0.969	12.647	-0.168	-0.168	0.000	0.000	0.000	0.000
301	A	401	HOH	0	-0.087	-0.116	12.861	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	410	HOH	0	0.007	-0.038	38.220	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	415	HOH	0	0.040	0.037	40.551	0.001	0.001	0.000	0.000	0.000	0.000
304	A	416	HOH	0	-0.033	-0.037	42.374	0.000	0.000	0.000	0.000	0.000	0.000
305	A	417	HOH	0	-0.048	-0.044	34.902	0.000	0.000	0.000	0.000	0.000	0.000
306	A	419	HOH	0	-0.008	-0.019	27.609	0.003	0.003	0.000	0.000	0.000	0.000
307	A	424	HOH	0	-0.041	-0.040	36.850	0.000	0.000	0.000	0.000	0.000	0.000
308	A	426	HOH	0	-0.003	-0.004	30.515	0.001	0.001	0.000	0.000	0.000	0.000
309	A	427	HOH	0	-0.011	-0.012	18.180	0.008	0.008	0.000	0.000	0.000	0.000
310	A	431	HOH	0	-0.048	-0.047	17.684	0.006	0.006	0.000	0.000	0.000	0.000
311	A	433	HOH	0	-0.014	-0.016	19.812	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	434	HOH	0	-0.047	-0.034	8.580	0.115	0.115	0.000	0.000	0.000	0.000
313	A	438	HOH	0	-0.006	-0.023	25.488	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	439	HOH	0	-0.029	-0.025	17.654	0.005	0.005	0.000	0.000	0.000	0.000
315	A	440	HOH	0	0.005	0.000	24.869	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	442	HOH	0	0.017	0.015	36.720	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	444	HOH	0	0.021	-0.002	17.165	0.002	0.002	0.000	0.000	0.000	0.000
318	A	452	HOH	0	-0.011	-0.006	23.606	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	454	HOH	0	0.006	0.003	28.741	0.001	0.001	0.000	0.000	0.000	0.000
320	A	456	HOH	0	-0.005	-0.009	30.964	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	457	HOH	0	0.028	0.018	23.625	0.001	0.001	0.000	0.000	0.000	0.000
322	A	458	HOH	0	-0.056	-0.031	19.200	0.005	0.005	0.000	0.000	0.000	0.000
323	A	460	HOH	0	0.002	-0.013	12.051	0.012	0.012	0.000	0.000	0.000	0.000
324	A	462	HOH	0	-0.017	-0.014	17.199	0.008	0.008	0.000	0.000	0.000	0.000
325	A	463	HOH	0	-0.008	-0.007	12.912	0.019	0.019	0.000	0.000	0.000	0.000
326	A	465	HOH	0	0.001	-0.006	47.083	0.000	0.000	0.000	0.000	0.000	0.000
327	A	468	HOH	0	0.017	0.016	22.290	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	469	HOH	0	-0.029	-0.022	30.635	0.002	0.002	0.000	0.000	0.000	0.000
329	A	476	HOH	0	-0.007	-0.003	29.195	0.000	0.000	0.000	0.000	0.000	0.000
330	A	480	HOH	0	0.007	0.003	48.453	0.000	0.000	0.000	0.000	0.000	0.000
331	A	482	HOH	0	-0.020	-0.010	34.274	0.000	0.000	0.000	0.000	0.000	0.000
332	A	488	HOH	0	-0.007	-0.009	11.519	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	490	HOH	0	0.050	0.026	31.482	0.001	0.001	0.000	0.000	0.000	0.000
334	A	491	HOH	0	0.034	0.014	48.382	0.000	0.000	0.000	0.000	0.000	0.000
335	A	493	HOH	0	0.014	0.010	36.541	0.000	0.000	0.000	0.000	0.000	0.000
336	A	495	HOH	0	0.021	0.010	11.566	-0.032	-0.032	0.000	0.000	0.000	0.000
337	A	508	HOH	0	0.025	0.008	32.043	0.000	0.000	0.000	0.000	0.000	0.000
338	A	520	HOH	0	0.034	0.021	47.572	0.000	0.000	0.000	0.000	0.000	0.000
339	A	521	HOH	0	-0.026	-0.015	18.814	0.009	0.009	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY )