FMO DATABASE

FMODB ID: MMYYZ

Calculation Name: 7JP1-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7JP1

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

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	344
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4466859.045573
FMO2-HF: Nuclear repulsion	4341904.721127
FMO2-HF: Total energy	-124954.324446
FMO2-MP2: Total energy	-125305.884738

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.
-7.77	-3.458	0.68	-2.433	-2.557	-0.008

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 : -0.002 / q_NPA : 0.001

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	0.015	-0.004	3.633	-3.149	-1.131	0.015	-1.116	-0.916	0.005
4	A	4	ARG	1	0.932	0.956	6.331	1.702	1.702	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.887	0.940	9.711	0.486	0.486	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.033	0.004	8.387	0.108	0.108	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.014	13.257	0.068	0.068	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.019	-0.021	15.473	-0.108	-0.108	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.029	0.007	16.304	0.036	0.036	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.010	18.720	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.045	0.038	22.275	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.786	0.878	23.177	0.375	0.375	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.016	25.153	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.847	-0.907	24.104	-0.333	-0.333	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.062	-0.025	28.242	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.033	-0.015	30.132	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.055	0.018	30.405	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.021	-0.012	33.274	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.014	-0.008	36.854	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.017	39.294	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.028	0.021	42.039	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.066	-0.024	45.115	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.002	0.006	48.026	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.007	-0.018	48.900	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.003	43.868	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	-0.002	40.631	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.042	-0.013	38.511	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.036	-0.025	34.547	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.012	36.608	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.010	31.058	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.005	-0.013	34.955	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.005	0.001	31.857	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.742	-0.834	35.906	-0.157	-0.157	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.836	-0.899	38.527	-0.121	-0.121	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.017	-0.006	40.033	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.003	38.605	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.040	-0.026	36.640	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.014	-0.003	37.716	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.048	0.026	37.488	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.844	0.909	40.141	0.112	0.112	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.043	-0.042	39.361	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.037	0.009	42.851	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.058	-0.031	44.420	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.068	-0.017	46.587	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.007	-0.024	47.578	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.031	-0.016	47.408	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.973	-0.979	48.442	-0.067	-0.067	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.783	-0.868	49.974	-0.079	-0.079	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.003	0.002	43.393	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.021	0.034	47.345	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.092	-0.053	49.549	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.008	0.036	47.451	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.013	-0.016	50.660	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.030	-0.024	45.306	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.799	-0.890	50.515	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.841	-0.908	53.212	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.091	-0.064	50.775	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.017	-0.012	49.711	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.035	0.021	52.792	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.833	0.932	55.878	0.072	0.072	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.871	0.948	50.653	0.085	0.085	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.023	0.008	53.841	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.034	0.018	51.017	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.011	-0.002	50.619	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.022	-0.009	51.858	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.017	0.012	46.310	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.012	0.008	46.831	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.018	41.307	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.009	0.011	41.326	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.051	0.021	38.095	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.012	0.010	38.180	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.028	-0.025	39.018	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.002	0.010	42.060	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.013	-0.019	42.975	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.007	0.006	40.856	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.933	0.979	45.103	0.090	0.090	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.030	0.019	46.075	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.057	-0.043	48.376	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.009	-0.006	49.136	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.020	0.002	47.486	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.016	0.008	46.799	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.027	0.003	45.845	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.027	0.019	41.149	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.032	-0.021	41.559	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.014	0.009	40.540	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.014	37.975	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.039	-0.023	41.368	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.896	0.958	41.211	0.122	0.122	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.020	-0.006	42.774	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.840	0.927	43.475	0.108	0.108	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.000	-0.010	42.187	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.886	-0.958	45.431	-0.103	-0.103	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.063	-0.019	42.009	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.011	-0.006	40.280	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.006	-0.011	33.973	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.000	0.013	36.652	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.907	0.958	31.277	0.188	0.188	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.016	0.011	31.497	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.035	-0.001	27.945	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.866	0.902	27.726	0.258	0.258	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.040	-0.041	28.430	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.863	0.933	26.183	0.303	0.303	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.000	0.007	30.211	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	-0.011	27.403	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.831	0.895	30.541	0.157	0.157	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.065	-0.028	25.730	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.028	-0.001	27.227	0.024	0.024	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.026	-0.002	26.740	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.043	0.027	23.780	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.004	0.008	21.973	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.038	-0.040	17.820	0.029	0.029	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.005	0.006	20.844	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	0.010	19.183	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.011	21.395	0.038	0.038	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.015	23.670	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.048	0.043	25.740	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.042	-0.018	28.157	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.033	0.009	30.469	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.010	34.374	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.021	0.013	35.075	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.058	-0.013	32.655	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.011	-0.015	27.438	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.081	-0.022	27.995	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	-0.001	23.901	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.010	19.380	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	-0.006	19.384	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.012	0.011	16.360	0.031	0.031	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.015	0.000	19.023	0.027	0.027	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.003	0.003	21.038	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.032	0.050	22.739	0.027	0.027	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.733	0.831	22.593	0.247	0.247	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.046	0.017	26.330	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.045	0.014	29.376	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.023	-0.004	30.840	0.010	0.010	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.029	-0.012	30.759	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.006	26.406	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.877	0.925	24.737	0.225	0.225	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.038	0.016	24.935	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.021	-0.016	25.998	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.015	27.732	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.056	0.044	31.134	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.039	0.016	34.226	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.074	0.038	37.022	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.016	-0.014	32.191	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.022	0.006	33.604	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.066	0.014	35.128	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.050	-0.022	29.664	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.009	-0.011	28.248	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.010	-0.015	25.815	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.038	21.619	0.024	0.024	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.011	-0.009	20.678	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.016	19.842	0.040	0.040	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.792	-0.894	19.714	-0.383	-0.383	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.021	-0.004	18.817	0.042	0.042	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.780	-0.879	21.055	-0.295	-0.295	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.040	-0.003	24.131	0.031	0.031	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.005	-0.005	24.422	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.018	0.000	25.105	0.041	0.041	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.078	0.031	26.127	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.021	0.007	26.389	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.007	0.023	28.277	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.010	0.026	30.107	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.034	0.016	31.355	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.009	0.004	33.118	0.015	0.015	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.030	-0.006	35.646	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.858	-0.915	33.698	-0.167	-0.167	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.007	0.004	35.493	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.011	-0.016	36.898	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.028	-0.012	35.072	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.021	33.664	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.050	-0.009	30.314	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.026	-0.035	29.947	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.059	0.030	31.858	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	0.001	33.631	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.026	0.001	34.390	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.723	-0.840	32.785	-0.182	-0.182	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.037	-0.031	31.645	0.008	0.008	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.958	-0.971	35.162	-0.141	-0.141	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.015	0.010	37.385	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.028	-0.024	37.718	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.057	0.006	36.533	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.080	-0.020	30.634	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.049	0.014	34.536	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.042	-0.026	36.260	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.036	-0.002	34.644	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.023	0.014	39.395	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.712	-0.792	41.373	-0.116	-0.116	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.897	0.938	42.586	0.088	0.088	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.003	0.001	43.650	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.007	-0.017	44.265	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.009	-0.004	43.677	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.004	-0.005	40.550	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.008	0.005	39.444	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.021	0.012	34.320	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.008	0.006	35.947	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	-0.007	32.193	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.842	-0.894	27.977	-0.202	-0.202	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.023	-0.041	28.888	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.044	-0.024	22.708	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.001	0.008	21.955	0.016	0.016	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.001	-0.032	21.435	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.006	20.179	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.019	0.015	17.896	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.006	0.021	16.566	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.007	-0.007	16.329	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.013	14.578	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.022	-0.013	11.929	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	-0.008	11.641	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.021	-0.036	12.277	0.051	0.051	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.039	0.028	8.188	0.022	0.022	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.005	-0.006	7.312	-0.158	-0.158	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.041	-0.016	7.916	0.183	0.183	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.046	-0.017	5.297	0.231	0.231	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.062	-0.045	2.794	-3.760	-1.527	0.666	-1.303	-1.596	-0.013
215	A	215	GLY	0	0.015	0.027	4.487	0.660	0.721	-0.001	-0.014	-0.045	0.000
216	A	216	ASP	-1	-0.850	-0.917	7.044	0.344	0.344	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.944	0.949	9.535	-0.763	-0.763	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.025	-0.017	12.613	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	0.011	12.177	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.038	0.037	14.124	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.019	0.006	17.682	0.035	0.035	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.859	0.907	20.212	-0.146	-0.146	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.004	0.010	24.124	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.035	-0.015	24.521	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.046	-0.023	26.308	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.003	-0.009	28.672	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.056	0.021	27.632	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.007	0.000	29.977	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.827	-0.876	31.811	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.021	-0.020	24.624	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.015	-0.008	29.341	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.015	0.017	31.067	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.051	-0.022	29.111	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.003	28.159	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.032	0.013	29.356	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.902	0.973	32.526	0.039	0.039	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.048	-0.033	28.166	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.032	-0.007	29.023	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	0.000	22.524	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.841	-0.885	26.550	-0.145	-0.145	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.002	0.005	27.630	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.028	-0.009	23.455	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.028	-0.009	27.404	0.015	0.015	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.003	-0.024	27.194	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.788	-0.868	27.148	-0.150	-0.150	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.014	0.006	23.674	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.007	22.600	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.857	-0.919	22.717	-0.141	-0.141	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.020	0.003	19.951	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.003	0.009	17.402	-0.044	-0.044	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.034	18.196	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.047	-0.037	16.483	0.019	0.019	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.032	0.029	11.781	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.044	-0.025	14.685	0.046	0.046	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.033	-0.026	17.164	0.041	0.041	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.017	9.796	-0.094	-0.094	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.045	-0.041	11.381	0.074	0.074	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.022	13.811	0.066	0.066	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.020	0.006	14.930	0.023	0.023	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.087	0.066	18.251	-0.044	-0.044	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.049	0.015	20.158	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.001	-0.002	21.413	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.785	-0.879	21.345	0.010	0.010	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.043	0.000	14.808	0.022	0.022	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.038	-0.022	19.942	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.031	0.027	22.985	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.005	0.009	19.153	0.021	0.021	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.025	0.015	20.203	0.009	0.009	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.899	0.951	21.574	0.013	0.013	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.833	-0.908	23.287	0.018	0.018	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.032	-0.006	17.977	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.056	-0.025	22.530	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.053	-0.021	25.373	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.048	-0.024	25.303	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.037	0.037	24.284	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.018	-0.017	16.978	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.072	-0.038	20.502	0.029	0.029	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.019	0.010	21.578	0.019	0.019	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.871	0.959	16.691	-0.117	-0.117	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.019	-0.011	13.986	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.009	0.005	11.988	0.080	0.080	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.003	0.003	6.619	-0.103	-0.103	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.024	-0.003	9.614	-0.130	-0.130	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.012	-0.002	12.067	0.011	0.011	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.018	-0.029	15.108	0.046	0.046	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.026	-0.011	17.825	0.023	0.023	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.007	-0.022	17.370	-0.023	-0.023	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.793	-0.817	14.550	-0.399	-0.399	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.723	-0.815	17.110	-0.302	-0.302	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.794	-0.885	17.622	-0.367	-0.367	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.024	-0.001	11.892	-0.082	-0.082	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.019	0.006	15.435	0.055	0.055	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.038	-0.008	14.913	-0.089	-0.089	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.019	0.011	14.414	-0.063	-0.063	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.733	-0.802	13.514	-0.754	-0.754	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.004	0.002	9.470	-0.237	-0.237	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.044	0.029	9.555	-0.238	-0.238	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.919	0.962	10.639	0.804	0.804	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.044	-0.044	7.023	-0.475	-0.475	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.055	-0.033	5.919	-0.773	-0.773	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.054	-0.028	6.851	0.216	0.216	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.030	0.004	8.656	0.106	0.106	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.024	-0.014	9.096	0.210	0.210	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.034	-0.014	12.820	-0.065	-0.065	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.070	-0.045	14.498	0.045	0.045	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.828	-0.901	18.508	-0.360	-0.360	0.000	0.000	0.000	0.000
307	A	401	HOH	0	0.006	-0.025	17.232	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	413	HOH	0	-0.017	-0.027	16.499	0.005	0.005	0.000	0.000	0.000	0.000
309	A	419	HOH	0	-0.008	-0.026	28.875	0.002	0.002	0.000	0.000	0.000	0.000
310	A	420	HOH	0	-0.032	-0.028	53.063	0.001	0.001	0.000	0.000	0.000	0.000
311	A	430	HOH	0	-0.005	-0.009	37.396	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	445	HOH	0	-0.029	-0.034	37.373	0.001	0.001	0.000	0.000	0.000	0.000
313	A	447	HOH	0	-0.005	-0.002	37.766	0.002	0.002	0.000	0.000	0.000	0.000
314	A	448	HOH	0	-0.067	-0.055	21.009	0.009	0.009	0.000	0.000	0.000	0.000
315	A	450	HOH	0	-0.038	-0.044	23.578	0.009	0.009	0.000	0.000	0.000	0.000
316	A	451	HOH	0	-0.050	-0.049	37.609	0.003	0.003	0.000	0.000	0.000	0.000
317	A	452	HOH	0	-0.057	-0.047	20.096	0.005	0.005	0.000	0.000	0.000	0.000
318	A	454	HOH	0	-0.024	-0.012	11.928	-0.069	-0.069	0.000	0.000	0.000	0.000
319	A	458	HOH	0	-0.024	-0.024	43.736	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	461	HOH	0	-0.042	-0.041	48.223	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	463	HOH	0	-0.021	-0.038	15.845	-0.031	-0.031	0.000	0.000	0.000	0.000
322	A	465	HOH	0	-0.044	-0.038	29.488	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	466	HOH	0	-0.029	-0.048	16.060	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	468	HOH	0	-0.039	-0.030	28.662	0.000	0.000	0.000	0.000	0.000	0.000
325	A	471	HOH	0	-0.019	-0.026	33.209	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	477	HOH	0	-0.040	-0.036	40.833	0.001	0.001	0.000	0.000	0.000	0.000
327	A	478	HOH	0	-0.020	-0.024	21.612	0.019	0.019	0.000	0.000	0.000	0.000
328	A	479	HOH	0	-0.013	-0.018	35.031	0.002	0.002	0.000	0.000	0.000	0.000
329	A	481	HOH	0	-0.015	-0.051	42.975	0.001	0.001	0.000	0.000	0.000	0.000
330	A	482	HOH	0	-0.072	-0.065	25.701	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	483	HOH	0	-0.013	-0.008	13.728	-0.068	-0.068	0.000	0.000	0.000	0.000
332	A	484	HOH	0	-0.006	-0.010	11.433	-0.044	-0.044	0.000	0.000	0.000	0.000
333	A	485	HOH	0	0.033	0.020	50.508	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	488	HOH	0	-0.045	-0.036	34.291	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	489	HOH	0	-0.029	-0.030	31.564	0.006	0.006	0.000	0.000	0.000	0.000
336	A	491	HOH	0	0.004	-0.008	41.137	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	496	HOH	0	-0.034	-0.029	23.150	0.002	0.002	0.000	0.000	0.000	0.000
338	A	503	HOH	0	0.001	-0.007	25.418	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	504	HOH	0	0.055	0.035	30.664	0.000	0.000	0.000	0.000	0.000	0.000
340	A	505	HOH	0	0.002	-0.001	32.374	0.000	0.000	0.000	0.000	0.000	0.000
341	A	506	HOH	0	0.030	0.018	22.179	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	514	HOH	0	0.005	-0.003	41.317	0.000	0.000	0.000	0.000	0.000	0.000
343	A	522	HOH	0	-0.005	-0.008	24.958	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	525	HOH	0	-0.019	-0.019	17.762	0.019	0.019	0.000	0.000	0.000	0.000

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