FMO DATABASE

FMODB ID: YQ562

Calculation Name: 7ALI-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7ALI

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

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	373
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4602598.133147
FMO2-HF: Nuclear repulsion	4475438.062828
FMO2-HF: Total energy	-127160.070319
FMO2-MP2: Total energy	-127517.306636

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.
-5.538	-2.144	0.916	-1.947	-2.363	-0.013

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 : -0.022 / q_NPA : -0.013

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	-0.005	-0.012	3.784	-2.286	-0.762	-0.004	-0.793	-0.727	0.003
4	A	4	ARG	1	0.943	0.962	6.464	1.720	1.720	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.847	0.913	9.599	0.408	0.408	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.014	0.011	8.628	0.126	0.126	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.059	0.051	13.121	0.076	0.076	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.018	0.001	15.631	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.014	0.002	16.349	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.006	18.875	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.030	22.306	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.849	0.899	23.166	0.418	0.418	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.022	0.014	25.320	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.843	-0.902	24.081	-0.354	-0.354	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.070	-0.024	28.340	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.031	-0.019	30.339	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.016	30.380	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.017	-0.010	33.268	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.000	0.000	36.875	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.002	-0.009	39.149	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.012	-0.011	41.984	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.029	0.001	45.024	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.023	-0.009	47.926	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.017	-0.021	48.472	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.021	0.009	43.619	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.024	0.017	40.433	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.061	-0.018	38.301	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.034	-0.024	34.556	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.008	36.579	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	0.000	31.198	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.017	35.022	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.006	0.003	32.150	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.771	-0.868	36.216	-0.164	-0.164	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.878	-0.920	38.725	-0.126	-0.126	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.007	0.005	40.224	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.003	38.773	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.037	-0.023	36.650	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	-0.008	37.603	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.025	37.211	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.847	0.910	39.840	0.109	0.109	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.046	-0.051	39.325	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.035	0.011	42.532	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.067	-0.039	44.121	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.084	-0.023	46.376	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.009	-0.030	47.294	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.030	-0.016	47.080	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.944	-0.965	48.426	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.753	-0.839	49.835	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.034	0.021	43.060	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.015	0.012	47.284	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.099	-0.068	49.496	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.016	0.039	47.333	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.007	0.004	50.596	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.047	-0.022	45.063	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.829	-0.906	50.110	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.837	-0.908	52.709	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.095	-0.060	50.380	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.024	-0.018	48.888	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.007	0.021	52.019	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.865	0.946	55.349	0.073	0.073	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.833	0.944	50.488	0.088	0.088	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.025	-0.001	53.870	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.025	0.018	51.140	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.050	0.041	50.803	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.026	-0.008	52.011	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.013	0.005	46.525	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.023	-0.003	46.704	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.022	0.004	41.422	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.046	-0.024	40.601	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.059	0.028	37.791	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.037	0.022	37.118	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.013	-0.019	37.738	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.030	-0.010	40.261	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.020	0.021	42.223	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.014	0.016	40.424	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.921	0.966	45.017	0.099	0.099	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.014	46.176	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.053	-0.044	48.504	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.009	-0.009	49.272	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.027	-0.002	47.557	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.027	0.002	46.724	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.014	0.013	45.580	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.008	0.009	40.932	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.028	-0.013	41.348	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.023	-0.014	40.301	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.015	-0.002	37.671	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.019	41.041	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.888	0.943	41.038	0.122	0.122	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.015	42.796	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.857	0.930	43.591	0.111	0.111	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	-0.007	42.365	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.872	-0.935	45.630	-0.108	-0.108	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.044	-0.018	42.045	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	0.001	40.308	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.012	-0.016	34.160	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.001	0.007	36.652	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.890	0.944	31.635	0.199	0.199	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.000	0.010	31.548	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.029	-0.001	28.108	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.904	0.928	28.357	0.272	0.272	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.047	-0.044	28.611	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.947	0.966	28.804	0.245	0.245	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.025	0.025	30.177	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.022	-0.018	27.101	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.818	0.889	30.471	0.152	0.152	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.016	25.442	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.016	-0.005	26.989	0.026	0.026	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.010	26.532	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.029	0.005	23.967	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.003	0.010	21.911	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.041	-0.036	17.714	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.000	0.001	20.704	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.012	0.013	18.938	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.009	21.172	0.037	0.037	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.011	23.558	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.053	0.045	25.703	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.044	-0.005	27.995	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.034	0.018	30.265	0.015	0.015	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.004	-0.008	34.273	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.028	0.019	35.127	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.021	32.557	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.023	27.330	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.032	27.704	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	0.003	23.649	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.009	19.303	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.011	19.209	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.036	0.017	16.113	0.025	0.025	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.053	-0.010	18.857	0.028	0.028	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.030	0.008	20.839	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.002	0.032	22.401	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.696	0.817	23.093	0.204	0.204	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.034	0.023	26.210	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.000	0.029	29.203	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.031	0.002	30.553	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.002	0.005	30.714	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.008	0.004	26.350	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.903	0.947	25.379	0.187	0.187	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.024	0.014	25.079	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.050	-0.028	26.125	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.015	-0.014	27.839	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.059	0.053	31.140	0.015	0.015	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.049	0.016	34.038	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.049	0.032	36.785	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.006	0.000	31.972	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.034	-0.002	33.331	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.060	0.018	34.967	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.062	-0.027	29.508	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.015	-0.004	28.220	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.041	-0.030	25.614	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.018	-0.029	21.820	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.030	0.002	20.317	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.017	20.078	0.042	0.042	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.907	-0.947	19.645	-0.465	-0.465	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.017	0.002	19.940	0.033	0.033	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.812	-0.881	21.132	-0.315	-0.315	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.050	-0.030	24.199	0.035	0.035	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	-0.004	24.396	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.022	-0.005	25.083	0.040	0.040	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.052	0.018	26.034	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.003	0.003	26.154	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.020	0.016	27.990	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.028	0.036	29.842	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.015	0.012	31.178	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.010	0.007	32.957	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.015	0.012	35.565	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.844	-0.898	34.064	-0.156	-0.156	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.005	0.012	35.753	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.029	0.003	37.327	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.036	-0.026	35.830	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.016	34.236	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.050	-0.008	30.748	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.026	-0.022	30.121	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.029	0.010	31.899	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.002	33.399	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.020	0.001	34.197	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.754	-0.853	32.569	-0.176	-0.176	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.007	-0.007	31.298	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.896	-0.912	34.876	-0.133	-0.133	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.015	0.012	37.151	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.020	37.463	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.026	-0.003	36.325	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.072	-0.013	30.349	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.046	0.014	34.389	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.013	0.006	36.106	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.049	-0.001	34.483	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.035	0.021	39.649	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.691	-0.788	41.165	-0.112	-0.112	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.906	0.961	42.472	0.079	0.079	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.012	-0.006	43.707	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.009	-0.014	44.119	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.016	-0.004	43.426	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.039	0.021	40.517	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.012	39.967	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.055	0.023	34.802	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.015	36.068	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.018	-0.014	33.971	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.771	-0.875	28.919	-0.161	-0.161	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.032	-0.033	29.166	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.024	-0.008	22.922	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.022	-0.008	22.082	0.015	0.015	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.025	-0.022	21.680	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.028	0.007	20.226	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.016	0.010	17.953	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.015	0.016	16.767	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.003	-0.006	16.467	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.019	14.655	0.009	0.009	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.021	-0.015	12.105	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.018	0.007	11.638	0.014	0.014	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.000	-0.024	12.055	0.073	0.073	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.012	8.475	0.051	0.051	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.013	-0.011	7.226	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.002	0.002	7.875	0.290	0.290	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.047	-0.022	5.453	0.293	0.293	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.056	-0.045	2.585	-3.117	-1.236	0.921	-1.150	-1.652	-0.016
215	A	215	GLY	0	-0.035	-0.011	4.491	1.062	1.051	-0.001	-0.004	0.016	0.000
216	A	216	ASP	-1	-0.867	-0.930	7.405	0.500	0.500	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.964	0.968	8.795	-1.207	-1.207	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.051	-0.021	12.866	-0.090	-0.090	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.002	-0.006	12.403	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.008	0.011	14.127	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.009	-0.007	17.845	0.015	0.015	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.938	0.958	21.587	-0.179	-0.179	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.041	-0.005	24.454	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.055	0.001	24.451	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.041	-0.047	25.886	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.025	0.017	28.483	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.039	27.799	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.015	30.064	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.830	-0.886	30.900	0.017	0.017	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.038	0.018	24.441	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.029	0.002	29.118	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	0.004	30.923	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.019	-0.007	28.240	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	-0.001	28.149	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.020	0.008	29.225	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.904	0.971	32.367	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.011	-0.012	28.063	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.042	-0.009	28.958	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.018	0.002	21.692	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.834	-0.862	26.595	-0.124	-0.124	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.007	0.005	27.711	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	0.000	23.599	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.043	0.000	27.406	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.051	0.020	27.123	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.852	-0.917	26.926	-0.124	-0.124	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.011	0.007	23.670	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.056	-0.025	22.524	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.824	-0.885	22.564	-0.104	-0.104	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.025	0.000	20.813	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.046	-0.019	17.456	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.027	0.024	18.155	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.005	-0.018	16.128	0.025	0.025	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.021	0.017	11.914	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.041	-0.025	14.763	0.056	0.056	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.016	17.315	0.045	0.045	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.015	8.936	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.052	-0.052	11.230	0.083	0.083	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.010	0.021	13.655	0.070	0.070	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.024	0.001	14.550	0.019	0.019	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.058	0.061	17.998	-0.044	-0.044	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.069	0.027	20.183	0.008	0.008	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.003	-0.009	21.395	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.798	-0.887	21.076	0.081	0.081	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.039	-0.002	14.456	0.028	0.028	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.032	19.664	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.031	0.031	22.716	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.011	-0.005	19.125	0.020	0.020	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	0.000	20.021	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.862	0.936	21.468	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.836	-0.905	23.385	0.070	0.070	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.013	0.003	17.981	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.042	-0.009	22.610	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.061	-0.018	25.371	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.079	-0.049	25.482	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.017	0.021	24.345	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.006	-0.007	17.228	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.088	-0.047	21.052	0.032	0.032	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.023	0.016	22.316	0.016	0.016	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.906	0.978	17.375	-0.223	-0.223	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.011	-0.004	13.929	-0.039	-0.039	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.022	0.003	12.088	0.089	0.089	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	0.002	6.645	-0.107	-0.107	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.014	0.003	10.031	-0.165	-0.165	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	0.005	12.510	-0.044	-0.044	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.022	-0.009	15.392	0.057	0.057	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.058	-0.018	18.179	0.014	0.014	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.013	17.590	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.792	-0.878	14.823	-0.401	-0.401	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.733	-0.825	17.399	-0.230	-0.230	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.758	-0.857	17.922	-0.351	-0.351	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.011	11.643	-0.081	-0.081	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.014	-0.018	15.463	0.054	0.054	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.057	0.002	14.875	-0.081	-0.081	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.032	0.016	14.361	-0.055	-0.055	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.750	-0.806	13.444	-0.702	-0.702	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.008	0.005	9.613	-0.216	-0.216	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.045	0.024	9.383	-0.208	-0.208	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.852	0.935	10.413	0.725	0.725	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.008	-0.007	6.113	-0.481	-0.481	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.075	-0.047	5.406	-0.722	-0.722	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.062	-0.048	6.490	0.141	0.141	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.012	0.010	8.399	0.105	0.105	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.038	-0.012	8.987	0.211	0.211	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.018	-0.011	12.569	-0.093	-0.093	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.051	-0.037	14.637	0.065	0.065	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.858	-0.901	18.208	-0.378	-0.378	0.000	0.000	0.000	0.000
307	A	403	HOH	0	-0.063	-0.055	34.990	0.002	0.002	0.000	0.000	0.000	0.000
308	A	404	HOH	0	-0.020	-0.021	22.707	0.012	0.012	0.000	0.000	0.000	0.000
309	A	405	HOH	0	-0.012	-0.015	46.717	0.001	0.001	0.000	0.000	0.000	0.000
310	A	413	HOH	0	-0.005	-0.012	18.127	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	417	HOH	0	-0.020	-0.018	37.330	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	426	HOH	0	-0.009	-0.025	28.878	0.002	0.002	0.000	0.000	0.000	0.000
313	A	433	HOH	0	-0.044	-0.032	39.488	0.001	0.001	0.000	0.000	0.000	0.000
314	A	438	HOH	0	0.005	-0.003	15.338	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	439	HOH	0	0.031	0.016	23.191	0.007	0.007	0.000	0.000	0.000	0.000
316	A	443	HOH	0	-0.023	-0.020	37.316	0.003	0.003	0.000	0.000	0.000	0.000
317	A	445	HOH	0	-0.047	-0.035	28.005	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	453	HOH	0	-0.024	-0.013	14.402	-0.024	-0.024	0.000	0.000	0.000	0.000
319	A	454	HOH	0	-0.017	-0.023	23.546	0.010	0.010	0.000	0.000	0.000	0.000
320	A	455	HOH	0	-0.020	-0.014	17.554	0.023	0.023	0.000	0.000	0.000	0.000
321	A	463	HOH	0	-0.026	-0.027	31.073	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	465	HOH	0	-0.022	-0.043	16.212	-0.024	-0.024	0.000	0.000	0.000	0.000
323	A	466	HOH	0	-0.002	-0.010	41.540	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	468	HOH	0	-0.065	-0.054	21.125	0.008	0.008	0.000	0.000	0.000	0.000
325	A	471	HOH	0	-0.022	-0.031	38.252	0.000	0.000	0.000	0.000	0.000	0.000
326	A	478	HOH	0	-0.050	-0.037	26.035	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	479	HOH	0	-0.018	-0.027	32.908	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	481	HOH	0	-0.001	-0.015	53.306	0.001	0.001	0.000	0.000	0.000	0.000
329	A	482	HOH	0	-0.015	-0.014	15.719	0.026	0.026	0.000	0.000	0.000	0.000
330	A	483	HOH	0	-0.019	-0.017	30.521	0.003	0.003	0.000	0.000	0.000	0.000
331	A	485	HOH	0	0.029	0.012	43.512	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	491	HOH	0	-0.024	-0.022	22.849	0.004	0.004	0.000	0.000	0.000	0.000
333	A	492	HOH	0	-0.007	-0.016	20.014	0.021	0.021	0.000	0.000	0.000	0.000
334	A	493	HOH	0	0.029	0.014	27.727	0.005	0.005	0.000	0.000	0.000	0.000
335	A	494	HOH	0	-0.021	-0.024	21.615	0.019	0.019	0.000	0.000	0.000	0.000
336	A	495	HOH	0	-0.010	-0.011	50.160	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	498	HOH	0	-0.032	-0.046	33.950	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	500	HOH	0	0.022	-0.002	55.656	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	501	HOH	0	-0.008	-0.013	47.857	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	502	HOH	0	-0.037	-0.028	51.342	0.001	0.001	0.000	0.000	0.000	0.000
341	A	504	HOH	0	-0.004	0.000	37.973	0.002	0.002	0.000	0.000	0.000	0.000
342	A	506	HOH	0	-0.007	-0.012	40.961	0.003	0.003	0.000	0.000	0.000	0.000
343	A	507	HOH	0	-0.030	-0.031	29.782	0.002	0.002	0.000	0.000	0.000	0.000
344	A	513	HOH	0	0.024	0.002	31.653	0.001	0.001	0.000	0.000	0.000	0.000
345	A	516	HOH	0	-0.009	-0.019	24.169	0.008	0.008	0.000	0.000	0.000	0.000
346	A	523	HOH	0	-0.024	-0.021	41.773	0.001	0.001	0.000	0.000	0.000	0.000
347	A	525	HOH	0	-0.041	-0.039	40.560	0.001	0.001	0.000	0.000	0.000	0.000
348	A	527	HOH	0	0.011	-0.004	40.960	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	532	HOH	0	-0.010	-0.010	11.630	-0.020	-0.020	0.000	0.000	0.000	0.000
350	A	535	HOH	0	-0.062	-0.056	25.839	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	539	HOH	0	-0.006	-0.012	25.016	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	544	HOH	0	-0.020	-0.027	45.102	0.001	0.001	0.000	0.000	0.000	0.000
353	A	547	HOH	0	-0.043	-0.039	53.578	0.000	0.000	0.000	0.000	0.000	0.000
354	A	549	HOH	0	-0.004	-0.013	39.132	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	550	HOH	0	0.024	0.016	55.378	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	554	HOH	0	0.002	-0.009	22.350	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	556	HOH	0	0.002	-0.008	53.154	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	558	HOH	0	-0.038	-0.030	41.208	0.002	0.002	0.000	0.000	0.000	0.000
359	A	561	HOH	0	0.031	0.019	34.306	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	571	HOH	0	0.006	0.002	46.861	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	577	HOH	0	-0.012	-0.014	13.215	-0.039	-0.039	0.000	0.000	0.000	0.000
362	A	579	HOH	0	0.006	-0.006	24.705	0.001	0.001	0.000	0.000	0.000	0.000
363	A	583	HOH	0	0.003	-0.006	24.929	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	595	HOH	0	0.013	0.002	17.828	0.019	0.019	0.000	0.000	0.000	0.000
365	A	603	HOH	0	0.025	0.012	25.988	0.003	0.003	0.000	0.000	0.000	0.000
366	A	615	HOH	0	0.005	0.001	51.353	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	626	HOH	0	-0.024	-0.030	26.590	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	636	HOH	0	-0.026	-0.022	53.193	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	641	HOH	0	-0.024	-0.021	53.869	0.001	0.001	0.000	0.000	0.000	0.000
370	A	647	HOH	0	-0.016	-0.011	29.599	0.001	0.001	0.000	0.000	0.000	0.000
371	A	651	HOH	0	-0.039	-0.032	29.658	0.003	0.003	0.000	0.000	0.000	0.000
372	A	662	HOH	0	-0.023	-0.023	43.203	0.001	0.001	0.000	0.000	0.000	0.000
373	A	669	HOH	0	-0.009	-0.011	26.535	0.005	0.005	0.000	0.000	0.000	0.000

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