FMO DATABASE

FMODB ID: MMYLZ

Calculation Name: 6M03-A-Xray170

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6M03

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	344
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4477808.618525
FMO2-HF: Nuclear repulsion	4352854.65741
FMO2-HF: Total energy	-124953.961116
FMO2-MP2: Total energy	-125305.474895

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:1:SER )

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

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.
4.293	8.013	0.961	-1.903	-2.777	0.012

Interaction energy analysis for fragmet #1(A:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.019

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	3	PHE	0	0.012	0.004	3.201	-1.720	0.916	0.039	-1.225	-1.450	0.013
4	A	4	ARG	1	0.903	0.920	6.732	1.415	1.415	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.962	0.996	9.919	0.427	0.427	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.031	0.000	8.348	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.033	13.508	0.112	0.112	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.011	15.607	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.000	16.047	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.012	-0.032	18.709	0.034	0.034	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.036	22.245	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.843	0.890	22.083	0.289	0.289	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.021	0.015	24.906	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.826	-0.908	24.253	-0.298	-0.298	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.081	-0.029	28.158	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.034	-0.019	30.179	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.009	29.930	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.002	0.001	33.102	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.014	-0.001	36.781	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.021	-0.012	39.145	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.022	0.033	41.895	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.036	0.000	44.898	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.005	0.004	47.817	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.000	-0.010	49.001	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.022	0.008	43.586	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.001	-0.029	40.474	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.067	-0.031	38.424	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.033	-0.015	34.443	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.014	0.002	36.448	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	0.005	31.459	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.041	-0.024	34.932	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	-0.005	32.083	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.789	-0.888	36.124	-0.085	-0.085	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.917	-0.954	38.713	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.016	-0.007	40.133	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	0.000	38.865	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.028	-0.041	36.807	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.000	-0.007	37.695	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.021	0.007	37.584	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.898	0.928	40.228	0.062	0.062	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.022	-0.011	39.218	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.016	-0.014	42.768	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.039	-0.026	44.449	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.073	-0.016	46.792	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.043	0.031	48.069	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.019	-0.018	47.395	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.941	-0.967	48.985	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.838	-0.936	50.827	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.036	-0.009	43.679	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.002	0.017	47.625	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.091	-0.047	49.896	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.001	0.030	47.727	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.034	0.022	50.807	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.050	-0.031	45.341	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.895	-0.944	50.630	-0.049	-0.049	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.887	-0.950	53.173	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.083	-0.046	51.115	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	-0.019	49.393	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.036	0.031	52.445	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.864	0.944	55.843	0.047	0.047	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.869	0.949	51.103	0.060	0.060	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.025	-0.003	54.120	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.036	0.022	51.190	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.006	0.003	50.719	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.041	-0.010	51.923	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.014	0.009	46.495	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.013	-0.005	46.778	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.008	0.003	41.270	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.024	-0.013	41.463	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.053	0.030	37.786	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.000	-0.006	37.256	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.023	0.020	37.989	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.028	-0.007	40.573	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.007	-0.019	42.643	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.019	0.025	40.649	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.956	1.011	45.198	0.069	0.069	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.017	46.122	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.061	-0.047	48.471	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.024	-0.014	49.220	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.012	0.012	47.733	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	-0.003	46.776	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.031	0.030	46.003	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.023	0.033	41.221	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.019	-0.008	41.496	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.032	-0.018	40.582	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.029	-0.015	38.603	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.008	-0.005	41.405	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.933	0.977	41.355	0.061	0.061	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.017	42.971	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.978	1.005	43.603	0.056	0.056	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.021	-0.019	42.300	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.868	-0.950	45.511	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.064	-0.019	42.845	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.054	0.004	40.169	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.031	-0.009	34.226	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.013	0.012	36.729	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.893	0.940	31.649	0.166	0.166	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.004	-0.002	31.590	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.027	0.003	28.128	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.014	0.998	28.774	0.107	0.107	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.046	-0.023	28.571	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.929	0.948	28.343	0.099	0.099	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.019	30.478	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.011	27.486	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.820	0.907	30.700	0.052	0.052	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.054	-0.017	25.668	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.044	0.004	27.118	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.011	-0.008	26.710	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.041	0.012	24.008	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.002	0.004	22.052	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.038	-0.029	17.877	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.010	20.990	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.008	0.018	19.106	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.015	21.471	0.033	0.033	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.018	0.018	23.666	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.061	25.724	0.029	0.029	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.016	0.016	28.046	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.039	0.017	30.480	0.015	0.015	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.012	-0.005	34.297	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.019	35.085	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.054	-0.010	32.645	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.013	-0.030	27.525	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.078	-0.031	28.039	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.032	0.006	24.060	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.008	-0.006	19.553	0.025	0.025	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.017	-0.009	19.496	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.021	0.018	16.716	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.010	0.005	19.243	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.018	20.977	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.030	0.020	22.709	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.755	0.859	23.041	0.092	0.092	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.055	0.031	26.334	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.060	0.008	29.378	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.007	0.002	30.715	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.014	0.001	30.640	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	0.001	26.393	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.935	0.966	25.057	0.113	0.113	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.030	0.017	25.001	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.052	-0.028	26.022	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.009	-0.021	27.809	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.073	0.048	31.248	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.022	-0.002	34.100	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.045	0.020	36.935	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.022	-0.003	32.232	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.001	0.083	33.529	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.036	0.009	35.166	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.057	-0.042	29.734	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.009	-0.016	28.168	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.014	-0.013	25.844	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.014	-0.022	21.641	0.023	0.023	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.003	-0.032	20.798	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.018	19.633	0.017	0.017	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.936	-0.970	19.856	-0.136	-0.136	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.041	0.020	19.759	0.019	0.019	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.900	-0.964	20.948	-0.150	-0.150	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.065	-0.018	24.336	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.002	-0.002	24.522	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.014	-0.002	25.304	0.026	0.026	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.058	0.013	26.365	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.003	0.002	26.413	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.010	0.027	28.275	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.037	30.139	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.037	0.029	31.404	0.011	0.011	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.790	0.888	33.191	0.100	0.100	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.008	0.010	35.749	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.915	-0.950	33.878	-0.135	-0.135	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.033	-0.010	35.785	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.046	0.013	37.071	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.029	-0.019	34.917	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.030	0.027	33.547	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.065	-0.012	30.232	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.000	-0.006	29.608	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.034	0.012	31.952	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.017	-0.012	33.442	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.060	-0.020	34.305	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.729	-0.857	32.880	-0.084	-0.084	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.018	-0.020	31.942	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.967	-0.957	35.159	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.013	-0.004	37.458	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.021	-0.023	37.677	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.033	-0.017	36.483	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.026	30.616	0.009	0.009	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.064	0.031	34.455	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.031	-0.005	36.226	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.013	0.013	34.660	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.036	0.042	39.879	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.751	-0.866	41.492	-0.071	-0.071	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.900	0.938	42.780	0.052	0.052	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.022	-0.012	42.266	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.003	-0.005	44.581	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.005	0.000	43.996	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.029	0.024	40.820	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.017	0.005	39.191	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.004	0.008	34.693	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.011	-0.001	36.525	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.012	-0.012	33.130	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.837	-0.918	28.520	-0.067	-0.067	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.003	0.004	28.937	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.011	23.203	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	0.005	22.150	0.014	0.014	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.034	-0.021	21.825	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.041	0.015	20.115	0.026	0.026	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.047	0.027	18.130	0.051	0.051	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.000	0.022	16.876	0.019	0.019	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.020	-0.009	16.806	0.053	0.053	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.022	14.662	0.080	0.080	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.037	-0.022	12.033	0.139	0.139	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	-0.002	11.968	0.123	0.123	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.003	-0.022	12.323	0.136	0.136	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.037	0.018	8.529	0.238	0.238	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.014	-0.006	7.628	0.613	0.613	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.037	-0.018	8.123	0.437	0.437	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.035	-0.016	5.455	0.219	0.219	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.061	-0.033	2.966	4.255	5.297	0.922	-0.674	-1.289	-0.001
215	A	215	GLY	0	0.006	0.017	4.721	0.023	0.065	0.000	-0.004	-0.038	0.000
216	A	216	ASP	-1	-0.842	-0.930	7.248	0.418	0.418	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.925	0.945	9.696	-1.232	-1.232	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.074	-0.044	12.745	-0.102	-0.102	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.013	0.006	12.424	-0.072	-0.072	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.008	0.024	14.312	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.046	0.015	17.961	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.852	0.914	20.724	-0.307	-0.307	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.028	-0.001	24.476	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.054	0.025	24.663	0.011	0.011	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.035	-0.019	26.436	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.000	0.008	28.858	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.090	0.036	27.907	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.009	-0.006	30.339	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.903	-0.959	31.832	0.102	0.102	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.020	0.017	24.404	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.046	0.011	29.408	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.040	-0.010	31.198	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.015	-0.014	28.145	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.001	0.000	28.111	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.010	0.006	29.439	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.970	32.503	-0.057	-0.057	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.012	-0.009	28.120	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.015	0.003	28.809	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.025	0.012	22.003	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.951	-0.957	26.053	0.011	0.011	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.005	0.003	27.913	0.012	0.012	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.004	-0.010	23.615	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.010	-0.017	27.394	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.017	-0.011	27.097	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.834	-0.907	27.006	0.068	0.068	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.006	-0.001	23.607	0.016	0.016	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.035	-0.019	22.455	0.018	0.018	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.844	-0.926	22.517	0.148	0.148	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.076	-0.039	19.765	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.050	-0.031	17.500	0.013	0.013	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.023	0.023	17.990	0.049	0.049	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.009	-0.008	16.173	0.045	0.045	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.051	0.024	11.642	0.058	0.058	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.065	-0.050	14.565	0.089	0.089	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.020	-0.015	17.286	0.030	0.030	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.017	8.954	-0.081	-0.081	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.055	-0.054	11.498	0.082	0.082	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.004	0.020	13.705	0.018	0.018	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.008	0.009	14.753	-0.038	-0.038	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.059	0.069	18.295	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.067	0.023	20.202	0.008	0.008	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.009	-0.004	21.618	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.805	-0.907	21.409	0.274	0.274	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.017	0.014	14.818	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.028	20.033	-0.026	-0.026	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.013	0.012	23.095	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.021	-0.012	19.354	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.006	0.004	20.263	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.899	0.948	21.596	-0.150	-0.150	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.915	-0.976	23.473	0.132	0.132	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.045	-0.018	18.067	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.039	-0.017	22.609	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.040	-0.001	25.278	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.046	-0.015	25.683	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.005	0.019	24.182	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.013	-0.012	16.593	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.040	-0.026	20.674	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.013	21.565	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.892	0.965	15.516	-0.272	-0.272	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.006	-0.010	13.375	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.017	-0.004	12.045	0.089	0.089	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.015	0.019	6.982	-0.096	-0.096	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.029	-0.010	9.562	-0.222	-0.222	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.004	11.530	-0.048	-0.048	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.017	-0.001	14.722	0.073	0.073	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.020	-0.019	17.452	0.014	0.014	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.003	-0.003	17.160	0.019	0.019	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.803	-0.838	14.567	-0.213	-0.213	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.748	-0.849	17.416	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.858	-0.934	18.071	-0.197	-0.197	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.023	-0.015	12.521	-0.072	-0.072	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.016	0.026	15.716	0.070	0.070	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.065	0.003	15.037	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.014	14.415	0.022	0.022	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.759	-0.862	13.568	-0.263	-0.263	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.006	-0.004	9.771	-0.116	-0.116	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.042	0.017	9.505	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.884	0.958	10.319	0.423	0.423	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.016	-0.010	6.821	-0.453	-0.453	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.021	-0.004	5.448	-0.423	-0.423	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.066	-0.034	6.521	0.398	0.398	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.029	0.008	8.129	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.021	-0.001	8.805	0.093	0.093	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.018	-0.018	12.386	-0.091	-0.091	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.052	-0.037	14.467	0.048	0.048	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.820	-0.875	18.004	-0.320	-0.320	0.000	0.000	0.000	0.000
307	A	401	HOH	0	-0.047	-0.085	17.360	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	405	HOH	0	-0.027	-0.047	28.745	0.003	0.003	0.000	0.000	0.000	0.000
309	A	408	HOH	0	-0.021	-0.039	47.004	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	410	HOH	0	-0.041	-0.057	34.735	0.001	0.001	0.000	0.000	0.000	0.000
311	A	412	HOH	0	-0.042	-0.052	38.733	0.000	0.000	0.000	0.000	0.000	0.000
312	A	414	HOH	0	0.016	0.033	38.019	0.001	0.001	0.000	0.000	0.000	0.000
313	A	416	HOH	0	-0.004	-0.039	41.682	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	417	HOH	0	-0.021	-0.032	32.985	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	418	HOH	0	0.031	0.036	25.428	0.000	0.000	0.000	0.000	0.000	0.000
316	A	419	HOH	0	-0.044	-0.039	15.208	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	420	HOH	0	-0.045	-0.044	39.867	0.002	0.002	0.000	0.000	0.000	0.000
318	A	422	HOH	0	-0.005	-0.019	23.233	0.002	0.002	0.000	0.000	0.000	0.000
319	A	423	HOH	0	-0.046	-0.039	42.052	0.001	0.001	0.000	0.000	0.000	0.000
320	A	425	HOH	0	-0.011	-0.020	43.091	0.001	0.001	0.000	0.000	0.000	0.000
321	A	428	HOH	0	-0.030	-0.022	18.403	-0.022	-0.022	0.000	0.000	0.000	0.000
322	A	429	HOH	0	-0.040	-0.048	53.540	0.001	0.001	0.000	0.000	0.000	0.000
323	A	430	HOH	0	-0.016	-0.038	16.394	-0.024	-0.024	0.000	0.000	0.000	0.000
324	A	431	HOH	0	-0.002	-0.003	32.060	0.002	0.002	0.000	0.000	0.000	0.000
325	A	433	HOH	0	-0.040	-0.029	23.774	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	434	HOH	0	-0.044	-0.029	21.114	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	435	HOH	0	0.019	0.025	40.906	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	436	HOH	0	-0.018	-0.019	15.843	-0.034	-0.034	0.000	0.000	0.000	0.000
329	A	441	HOH	0	-0.012	-0.014	20.110	0.013	0.013	0.000	0.000	0.000	0.000
330	A	444	HOH	0	0.009	0.013	11.450	0.005	0.005	0.000	0.000	0.000	0.000
331	A	445	HOH	0	-0.016	-0.012	13.629	-0.038	-0.038	0.000	0.000	0.000	0.000
332	A	448	HOH	0	0.032	0.023	46.738	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	452	HOH	0	0.032	0.019	39.254	0.000	0.000	0.000	0.000	0.000	0.000
334	A	453	HOH	0	0.034	0.021	32.605	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	455	HOH	0	0.032	0.018	54.242	0.000	0.000	0.000	0.000	0.000	0.000
336	A	458	HOH	0	0.008	0.005	30.489	0.002	0.002	0.000	0.000	0.000	0.000
337	A	462	HOH	0	-0.011	-0.005	16.387	0.037	0.037	0.000	0.000	0.000	0.000
338	A	465	HOH	0	-0.004	-0.071	38.154	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	469	HOH	0	0.031	0.017	33.919	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	471	HOH	0	0.000	0.002	17.775	0.005	0.005	0.000	0.000	0.000	0.000
341	A	473	HOH	0	0.032	0.014	55.072	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	475	HOH	0	-0.002	0.004	16.805	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	482	HOH	0	-0.014	-0.018	24.325	0.003	0.003	0.000	0.000	0.000	0.000
344	A	486	HOH	0	0.019	0.017	43.069	-0.001	-0.001	0.000	0.000	0.000	0.000

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