FMO DATABASE

FMODB ID: 6322Z

Calculation Name: 7CWB-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7CWB

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	339
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4479204.138001
FMO2-HF: Nuclear repulsion	4354629.076996
FMO2-HF: Total energy	-124575.061005
FMO2-MP2: Total energy	-124925.72418

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.
-11.315	-7.182	3.305	-3.69	-3.748	-0.014

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 : 0.003

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	-0.006	3.792	-4.029	-1.244	-0.015	-1.605	-1.165	0.009
4	A	4	ARG	1	0.913	0.946	6.671	1.567	1.567	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.826	0.912	9.959	0.376	0.376	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.014	0.001	9.543	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.038	0.030	13.276	0.078	0.078	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.022	-0.017	15.477	-0.085	-0.085	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.001	16.011	0.032	0.032	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.025	18.491	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.019	0.026	21.939	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.860	0.909	21.461	0.395	0.395	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.017	24.909	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.804	-0.866	23.815	-0.315	-0.315	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.030	-0.007	27.937	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.041	-0.015	29.994	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.073	0.012	30.039	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.005	0.002	32.919	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.010	0.005	36.540	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.009	38.834	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.016	-0.008	41.617	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.046	-0.012	44.753	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.007	0.005	47.645	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.002	-0.018	48.007	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.031	0.000	43.457	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.012	0.014	40.438	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.060	-0.021	38.226	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.035	-0.020	34.279	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.014	-0.002	36.290	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.005	30.971	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.017	34.773	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.007	0.001	31.775	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.793	-0.903	35.729	-0.138	-0.138	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.790	-0.868	38.216	-0.109	-0.109	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.046	-0.025	39.847	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.005	0.005	38.636	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.014	0.011	36.515	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	0.003	37.393	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.015	0.011	37.404	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.901	0.936	40.033	0.097	0.097	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.013	-0.016	39.263	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.006	0.002	42.505	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.043	-0.022	44.185	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.069	-0.023	46.605	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.004	-0.024	47.436	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.030	-0.014	47.698	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.958	-0.974	48.719	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.773	-0.866	50.118	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.002	0.007	43.345	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.007	0.019	47.573	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.095	-0.048	49.658	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.007	0.037	47.498	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.001	0.000	50.778	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.026	-0.032	45.344	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.813	-0.892	50.494	-0.077	-0.077	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.873	-0.938	52.978	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.063	-0.049	50.952	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.023	49.071	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.019	0.019	52.073	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.870	0.947	55.542	0.059	0.059	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.839	0.945	50.568	0.077	0.077	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.057	0.023	53.807	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.063	0.033	50.953	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.023	-0.016	50.651	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.057	-0.029	51.722	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.031	0.013	46.097	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.028	-0.009	46.456	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.048	0.025	40.804	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.029	-0.014	40.737	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.055	0.024	37.322	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.036	0.021	37.307	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.036	-0.017	37.991	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	0.002	40.960	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.017	-0.017	42.209	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.018	0.006	40.166	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.851	0.924	44.640	0.085	0.085	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.010	45.719	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.055	-0.037	48.032	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.011	48.785	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.027	-0.015	47.409	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.029	-0.005	46.514	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.013	0.020	45.665	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.039	-0.008	41.124	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.006	-0.010	41.745	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.008	0.012	40.472	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.048	-0.017	38.351	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.020	0.002	41.204	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.898	0.952	41.056	0.107	0.107	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.030	0.000	42.630	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.802	0.899	43.310	0.096	0.096	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.018	0.004	42.004	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.843	-0.927	45.213	-0.093	-0.093	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.047	-0.021	42.782	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	-0.005	39.943	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.032	-0.024	33.755	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.006	0.000	36.283	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.875	0.932	30.862	0.173	0.173	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.039	0.022	31.216	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.042	-0.003	27.902	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.924	0.943	28.231	0.221	0.221	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.060	-0.041	28.343	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.872	0.920	26.299	0.255	0.255	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.010	0.005	30.284	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.012	27.361	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.836	0.898	30.801	0.135	0.135	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.060	-0.011	25.664	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.041	-0.002	27.502	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.007	-0.001	26.777	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.050	0.012	24.021	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.006	0.009	22.155	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.025	-0.036	17.912	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	-0.004	20.917	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.029	0.022	19.257	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.010	21.498	0.035	0.035	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.012	23.673	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.040	0.042	25.606	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.039	-0.001	27.928	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.062	0.031	30.427	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.000	-0.002	34.241	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.016	34.862	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.070	-0.020	32.551	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.020	27.201	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.068	-0.034	27.933	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.004	23.889	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.009	19.338	0.019	0.019	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.011	0.021	19.501	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.009	-0.005	16.374	0.041	0.041	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.042	-0.004	19.197	0.021	0.021	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.049	0.017	20.986	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.010	0.029	22.557	0.024	0.024	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.704	0.822	22.889	0.195	0.195	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.053	0.013	26.419	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.051	0.002	29.396	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.041	0.011	30.813	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.007	-0.003	30.860	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.004	0.002	26.647	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.872	0.931	25.537	0.174	0.174	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.010	25.461	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.035	-0.025	26.459	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.026	-0.026	28.202	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.061	0.045	31.461	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.047	0.017	34.363	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.045	0.021	37.045	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.021	-0.020	32.121	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.080	-0.035	33.393	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.049	0.006	35.045	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.046	-0.021	29.564	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.009	-0.010	28.160	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.030	25.912	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.042	-0.043	21.462	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.041	0.002	20.838	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.047	-0.006	19.722	0.037	0.037	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.812	-0.901	19.800	-0.323	-0.323	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.021	0.019	18.618	0.018	0.018	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.797	-0.887	20.955	-0.255	-0.255	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.082	-0.026	24.110	0.027	0.027	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.008	0.004	24.500	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.023	-0.013	25.106	0.034	0.034	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.070	0.033	26.191	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.010	0.018	26.479	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.009	0.033	28.269	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.045	30.176	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.032	0.021	31.420	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.787	0.887	33.189	0.146	0.146	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.049	0.029	35.960	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.847	-0.903	34.169	-0.143	-0.143	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.022	-0.010	35.895	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.027	-0.001	37.450	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.041	-0.026	36.041	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.017	34.507	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.044	-0.003	30.979	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.027	30.416	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.043	0.019	32.044	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.016	-0.012	33.749	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.048	-0.017	34.500	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.733	-0.840	32.817	-0.155	-0.155	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.025	-0.026	31.616	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.929	-0.955	35.142	-0.118	-0.118	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.001	0.002	37.444	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.026	-0.030	37.670	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.042	0.000	36.587	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.069	-0.011	30.664	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.030	0.005	34.579	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.064	-0.028	36.305	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.028	-0.013	34.679	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.022	0.008	40.000	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.717	-0.802	41.341	-0.102	-0.102	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.900	0.946	42.684	0.073	0.073	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.021	-0.018	41.955	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.007	-0.012	44.574	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.007	-0.005	43.646	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.002	0.000	40.875	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.004	40.169	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.006	0.010	34.915	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.008	-0.008	36.380	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.023	0.003	32.940	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.830	-0.892	28.441	-0.153	-0.153	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.023	0.011	28.481	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.035	-0.025	22.341	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.036	-0.008	22.012	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.036	-0.025	21.306	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.028	0.005	20.218	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.012	0.000	17.971	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.014	0.028	16.450	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.024	-0.015	15.928	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.011	0.019	14.724	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.021	-0.019	11.826	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.023	0.010	11.100	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.003	-0.025	11.215	0.052	0.052	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.022	0.009	8.150	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.005	-0.005	6.621	-0.207	-0.207	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.018	0.005	7.378	0.329	0.329	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.054	-0.020	4.810	0.375	0.375	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.070	-0.043	2.148	-7.993	-6.719	3.321	-2.087	-2.508	-0.023
215	A	215	GLY	0	-0.035	-0.019	3.754	2.315	2.389	-0.001	0.002	-0.075	0.000
216	A	216	ASP	-1	-0.856	-0.935	6.655	0.639	0.639	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.967	0.966	7.702	-1.287	-1.287	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.048	-0.014	12.134	-0.110	-0.110	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.016	0.005	11.778	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.026	-0.007	13.364	-0.042	-0.042	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.034	-0.027	17.105	0.022	0.022	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.897	0.944	20.840	-0.182	-0.182	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.062	-0.019	23.687	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.049	-0.004	23.829	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.024	-0.011	25.246	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.029	0.016	27.609	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.082	0.033	26.819	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.011	29.110	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.857	-0.928	30.855	0.009	0.009	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.010	-0.002	23.602	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.036	0.007	28.307	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.018	0.009	30.021	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	-0.006	27.982	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	0.005	26.898	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.037	0.007	28.308	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.968	31.595	0.008	0.008	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.035	-0.025	27.436	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.038	-0.011	28.298	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.037	0.017	21.677	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.883	-0.891	25.854	-0.149	-0.149	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.006	0.006	27.006	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.019	-0.012	22.970	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.001	-0.035	26.995	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.004	-0.020	26.816	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.800	-0.875	26.872	-0.111	-0.111	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.020	0.010	23.440	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.019	-0.010	22.418	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.852	-0.916	22.491	-0.097	-0.097	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.057	-0.022	20.008	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.049	-0.024	17.051	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.044	0.034	17.988	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.004	-0.017	16.408	0.020	0.020	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.016	0.016	11.899	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.048	-0.027	14.146	0.037	0.037	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.021	16.731	0.040	0.040	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.020	9.149	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.046	-0.049	10.464	0.069	0.069	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.001	0.020	12.978	0.071	0.071	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.002	0.011	13.586	0.024	0.024	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.055	0.060	17.257	-0.044	-0.044	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.066	0.024	19.527	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	-0.011	20.618	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.798	-0.886	20.318	0.063	0.063	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.009	0.019	13.725	0.028	0.028	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.063	-0.034	18.857	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.019	21.957	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.028	0.013	18.313	0.015	0.015	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.015	-0.005	19.225	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.827	0.905	20.631	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.859	-0.925	22.600	0.109	0.109	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.004	-0.003	17.197	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.072	-0.024	21.857	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.048	-0.026	24.685	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.026	-0.017	25.129	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.022	0.028	23.756	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.000	-0.005	16.544	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.062	-0.032	20.516	0.022	0.022	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.013	21.956	0.018	0.018	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.881	0.957	15.060	-0.305	-0.305	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.014	-0.007	13.326	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.008	0.001	11.542	0.083	0.083	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.010	0.011	6.295	-0.105	-0.105	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.023	-0.005	9.714	-0.185	-0.185	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.034	-0.013	12.274	-0.050	-0.050	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	-0.004	15.167	0.065	0.065	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.054	-0.015	17.944	0.007	0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.027	0.009	17.205	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.797	-0.872	14.413	-0.390	-0.390	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.715	-0.809	16.951	-0.223	-0.223	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.731	-0.829	17.886	-0.299	-0.299	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.029	-0.001	11.730	-0.075	-0.075	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.009	0.013	15.662	0.047	0.047	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.002	15.220	-0.080	-0.080	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.028	0.013	14.781	-0.053	-0.053	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.738	-0.792	13.776	-0.631	-0.631	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.037	0.026	9.712	-0.200	-0.200	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.055	0.037	9.776	-0.224	-0.224	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.844	0.931	10.903	0.657	0.657	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.017	-0.024	6.771	-0.415	-0.415	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.070	-0.048	5.886	-0.635	-0.635	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.078	-0.054	6.953	0.208	0.208	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.003	0.014	8.631	0.127	0.127	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.030	-0.010	9.171	0.182	0.182	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.031	-0.018	12.768	-0.066	-0.066	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.062	-0.050	14.736	0.039	0.039	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.893	-0.934	18.275	-0.389	-0.389	0.000	0.000	0.000	0.000
307	A	401	HOH	0	-0.029	-0.037	20.144	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	407	HOH	0	-0.019	-0.032	15.960	-0.030	-0.030	0.000	0.000	0.000	0.000
309	A	409	HOH	0	0.003	0.005	15.405	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	411	HOH	0	-0.027	-0.041	24.522	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	416	HOH	0	-0.027	-0.028	22.862	0.004	0.004	0.000	0.000	0.000	0.000
312	A	418	HOH	0	-0.019	-0.011	18.098	0.021	0.021	0.000	0.000	0.000	0.000
313	A	419	HOH	0	-0.034	-0.035	48.122	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	420	HOH	0	-0.019	-0.029	33.090	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	421	HOH	0	-0.056	-0.044	21.141	0.002	0.002	0.000	0.000	0.000	0.000
316	A	423	HOH	0	-0.037	-0.040	24.077	0.008	0.008	0.000	0.000	0.000	0.000
317	A	425	HOH	0	0.004	-0.010	25.522	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	426	HOH	0	-0.005	-0.016	18.537	-0.029	-0.029	0.000	0.000	0.000	0.000
319	A	427	HOH	0	-0.016	-0.011	11.924	-0.087	-0.087	0.000	0.000	0.000	0.000
320	A	428	HOH	0	0.020	0.016	44.985	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	429	HOH	0	-0.026	-0.035	31.630	0.005	0.005	0.000	0.000	0.000	0.000
322	A	430	HOH	0	-0.026	-0.024	35.117	0.003	0.003	0.000	0.000	0.000	0.000
323	A	431	HOH	0	-0.063	-0.047	23.288	0.001	0.001	0.000	0.000	0.000	0.000
324	A	432	HOH	0	-0.022	-0.045	16.019	-0.023	-0.023	0.000	0.000	0.000	0.000
325	A	434	HOH	0	0.037	0.021	41.201	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	438	HOH	0	-0.001	-0.014	18.792	-0.024	-0.024	0.000	0.000	0.000	0.000
327	A	439	HOH	0	0.028	0.017	43.944	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	440	HOH	0	-0.007	-0.005	11.302	-0.037	-0.037	0.000	0.000	0.000	0.000
329	A	441	HOH	0	-0.024	-0.033	41.751	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	443	HOH	0	-0.003	-0.026	28.748	0.002	0.002	0.000	0.000	0.000	0.000
331	A	445	HOH	0	-0.010	-0.010	16.350	0.016	0.016	0.000	0.000	0.000	0.000
332	A	451	HOH	0	0.031	0.019	21.863	0.001	0.001	0.000	0.000	0.000	0.000
333	A	456	HOH	0	-0.016	-0.007	13.889	-0.059	-0.059	0.000	0.000	0.000	0.000
334	A	458	HOH	0	-0.011	-0.019	20.528	0.018	0.018	0.000	0.000	0.000	0.000
335	A	464	HOH	0	0.027	0.014	34.639	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	465	HOH	0	-0.018	-0.030	45.214	0.001	0.001	0.000	0.000	0.000	0.000
337	A	467	HOH	0	0.048	0.023	13.453	-0.057	-0.057	0.000	0.000	0.000	0.000
338	A	471	HOH	0	0.000	-0.004	17.739	0.018	0.018	0.000	0.000	0.000	0.000
339	A	501	HOH	0	-0.002	0.000	46.687	0.000	0.000	0.000	0.000	0.000	0.000

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