FMO DATABASE

FMODB ID: 2KQQR

Calculation Name: 7CWC-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7CWC

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	337
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4256426.589482
FMO2-HF: Nuclear repulsion	4133686.367667
FMO2-HF: Total energy	-122740.221815
FMO2-MP2: Total energy	-123084.506802

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.
-12.3	-7.623	1.338	-2.564	-3.453	-0.015

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 : 0.000 / q_NPA : -0.006

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	0.030	0.009	3.792	-2.778	-1.169	-0.021	-0.813	-0.775	0.002
4	A	4	ARG	1	0.938	0.969	6.615	0.292	0.292	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.841	0.899	9.880	-0.236	-0.236	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.041	-0.012	13.090	0.067	0.067	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.041	0.030	15.119	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.023	0.003	18.907	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.001	-0.011	20.783	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.006	23.374	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.037	0.028	26.534	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.904	0.941	27.776	0.214	0.214	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.020	0.009	28.946	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.832	-0.894	28.372	-0.085	-0.085	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.082	-0.043	32.441	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.024	-0.017	34.658	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.019	0.029	33.632	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.025	-0.011	36.771	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.009	0.004	39.724	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.024	-0.014	42.111	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.022	-0.005	44.473	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.058	-0.020	47.209	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.016	0.011	49.833	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.003	-0.009	48.821	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.015	0.009	44.645	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.008	0.009	42.492	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.036	-0.005	39.736	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.028	36.396	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.006	38.718	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.017	-0.006	34.779	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.028	-0.029	38.248	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.026	0.019	35.963	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.821	-0.900	40.130	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.773	-0.873	43.119	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.022	-0.011	43.767	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.003	-0.005	42.036	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.028	-0.017	39.542	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.041	0.013	40.196	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.011	0.007	38.694	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.873	0.922	41.475	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.002	-0.004	39.787	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.010	0.005	44.241	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.070	-0.037	45.715	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.058	-0.013	47.292	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.025	0.001	48.285	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.002	-0.016	47.393	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.890	-0.943	48.501	0.019	0.019	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.798	-0.885	50.660	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.020	-0.013	43.680	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.008	0.022	47.289	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.068	-0.046	49.215	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.048	0.054	47.844	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.009	0.013	51.037	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.053	-0.019	45.735	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.837	-0.902	51.617	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.853	-0.890	54.504	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.016	-0.015	51.555	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.038	-0.023	50.990	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.012	0.006	54.241	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.779	0.864	57.519	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.873	0.958	52.579	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.030	-0.004	56.557	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.032	0.004	54.655	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.008	0.012	54.200	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.026	-0.010	54.415	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.002	0.006	48.950	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.006	0.003	48.589	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.010	44.861	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.001	0.004	45.040	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.051	0.031	42.114	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.014	0.010	41.959	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.001	-0.008	42.634	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	0.002	45.810	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.006	0.005	46.758	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.031	-0.003	45.115	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.959	0.981	49.256	0.031	0.031	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.009	0.005	49.641	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.055	-0.038	52.089	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.008	-0.005	52.764	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.032	-0.011	50.653	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.003	49.798	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.015	0.012	47.332	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.031	0.037	42.936	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.019	-0.013	43.208	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.001	0.010	41.487	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.027	-0.010	40.239	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.009	-0.012	43.053	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.957	43.567	0.049	0.049	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.017	45.861	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.820	0.912	47.013	0.046	0.046	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.004	-0.009	46.527	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.878	-0.950	49.643	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.015	48.317	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	0.000	45.425	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.019	-0.013	38.684	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.006	0.008	41.884	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.841	0.933	36.712	0.068	0.068	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.013	0.013	36.664	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.028	-0.005	33.055	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.986	0.990	32.893	0.163	0.163	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.059	-0.039	33.013	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.903	0.939	29.802	0.168	0.168	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.019	0.010	33.426	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.007	29.500	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.821	0.887	32.370	0.055	0.055	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.035	-0.011	26.751	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.028	0.000	28.120	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.002	-0.011	26.874	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.033	0.018	22.739	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.000	0.014	21.627	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.012	-0.010	18.139	0.027	0.027	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.009	21.435	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.039	0.021	21.086	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.000	0.006	23.192	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.007	25.367	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.040	27.675	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.060	-0.014	29.456	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.031	0.019	32.925	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.004	-0.003	35.806	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.013	37.919	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.048	-0.008	35.862	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.023	-0.032	30.702	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.060	-0.021	30.174	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	0.005	26.140	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.012	22.341	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.021	0.000	20.538	0.016	0.016	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.041	0.018	17.088	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.063	-0.020	19.225	0.041	0.041	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.064	0.025	19.742	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.048	0.013	21.743	0.025	0.025	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.755	0.853	19.818	-0.074	-0.074	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.075	0.027	24.274	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.062	-0.006	27.462	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.043	0.007	29.278	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.041	-0.023	28.718	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.027	0.011	25.758	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.866	0.923	23.346	-0.081	-0.081	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.067	0.031	23.202	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.047	-0.014	25.013	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.031	26.964	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.068	0.053	30.531	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.029	0.006	33.340	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.063	0.028	36.995	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.009	-0.005	32.572	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.030	-0.005	34.270	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.051	0.014	36.007	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.044	-0.017	30.985	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.012	-0.013	31.074	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.016	27.705	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.037	-0.039	25.220	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.052	0.029	22.757	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.019	23.693	0.020	0.020	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.836	-0.916	23.594	-0.270	-0.270	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.020	-0.016	24.770	0.017	0.017	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.933	-0.977	26.603	-0.195	-0.195	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.047	-0.011	29.015	0.022	0.022	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.013	0.001	28.564	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.029	-0.022	28.012	0.016	0.016	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.021	0.004	28.947	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.041	0.018	28.138	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.003	0.018	29.594	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.041	0.030	31.576	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.021	0.015	31.978	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.782	0.889	33.744	0.016	0.016	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.027	0.012	35.738	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.879	-0.937	33.114	0.063	0.063	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.045	-0.026	33.439	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.034	0.001	34.541	0.007	0.007	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.044	-0.024	31.986	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.030	0.023	30.685	0.012	0.012	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.057	-0.015	28.115	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.009	0.017	28.479	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.042	0.013	30.825	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.040	0.005	33.275	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.045	-0.015	34.564	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.711	-0.834	34.330	-0.057	-0.057	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.020	-0.022	33.661	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.905	-0.924	37.101	-0.063	-0.063	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.017	0.001	39.096	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.034	38.900	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.044	0.001	36.698	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.023	31.931	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.020	34.543	0.007	0.007	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.042	-0.027	35.554	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.035	-0.009	33.386	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.031	0.009	38.990	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.745	-0.810	41.216	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.887	0.945	42.705	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.015	0.004	41.069	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.019	-0.015	43.968	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.014	-0.015	42.168	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.012	0.003	39.132	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.001	-0.002	37.466	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.008	0.001	32.437	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.019	0.008	33.398	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.007	29.321	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.829	-0.900	25.231	0.069	0.069	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.018	-0.034	25.344	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.005	18.923	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.012	-0.008	19.949	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.015	-0.035	19.307	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.022	0.007	19.114	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.005	-0.001	16.845	-0.067	-0.067	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.021	0.027	14.495	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.015	-0.010	14.224	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.039	0.021	14.894	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.002	0.000	7.627	-0.111	-0.111	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.006	-0.011	10.005	-0.094	-0.094	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.038	-0.047	11.170	-0.045	-0.045	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.017	8.523	-0.103	-0.103	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.015	-0.010	6.485	-0.450	-0.450	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.045	-0.022	7.177	-0.183	-0.183	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.040	-0.006	9.000	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.055	-0.025	2.604	-5.305	-3.459	0.852	-1.270	-1.428	-0.013
215	A	215	GLY	0	0.008	0.013	4.486	-1.137	-0.884	-0.001	-0.020	-0.232	0.000
216	A	216	ASP	-1	-0.863	-0.940	5.284	1.854	1.854	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.999	0.969	7.026	0.230	0.230	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.099	-0.046	8.513	-0.141	-0.141	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.030	0.012	9.505	0.009	0.009	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.028	0.004	13.211	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.029	-0.020	16.178	0.009	0.009	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.942	0.967	19.880	-0.073	-0.073	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.068	-0.025	23.017	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.060	0.011	23.622	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.059	-0.026	24.944	0.021	0.021	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.004	-0.020	27.622	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.073	0.022	27.295	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.010	-0.013	29.258	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.833	-0.890	30.069	0.012	0.012	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.018	-0.005	21.817	0.011	0.011	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.055	0.028	26.944	0.015	0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.001	0.010	28.651	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.035	-0.014	25.512	0.011	0.011	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.038	0.019	24.650	0.015	0.015	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.020	-0.003	25.748	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.803	0.909	28.035	-0.059	-0.059	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.001	-0.001	23.426	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.033	-0.013	24.347	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.020	-0.001	18.206	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.869	-0.887	24.069	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.016	0.007	25.118	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.024	-0.012	22.942	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.015	-0.047	26.568	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.010	-0.020	27.468	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.820	-0.892	28.165	-0.110	-0.110	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.005	-0.006	23.635	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.032	-0.015	23.259	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.836	-0.911	23.966	-0.167	-0.167	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.050	-0.020	21.171	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.036	-0.019	17.784	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.049	0.037	19.829	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.007	0.003	19.560	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.007	0.014	14.046	-0.045	-0.045	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.084	-0.042	16.606	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.031	-0.004	18.968	0.020	0.020	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.028	-0.012	13.321	-0.095	-0.095	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.058	-0.039	13.637	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.031	0.013	16.448	0.031	0.031	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.047	-0.014	15.295	0.039	0.039	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.080	0.049	19.292	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.064	0.022	20.677	0.011	0.011	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.019	-0.015	21.636	0.019	0.019	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.801	-0.896	20.857	-0.094	-0.094	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.001	0.016	14.061	0.053	0.053	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.069	-0.032	18.781	0.037	0.037	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.005	0.010	21.308	0.032	0.032	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.041	0.010	16.874	0.018	0.018	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.010	0.012	16.483	0.048	0.048	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.957	0.978	18.302	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.874	-0.925	19.539	0.156	0.156	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.014	-0.003	13.741	0.037	0.037	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.049	-0.013	17.808	0.039	0.039	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.124	-0.050	20.383	0.009	0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.016	0.006	19.435	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.022	18.003	0.031	0.031	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.020	-0.017	10.551	-0.061	-0.061	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.069	-0.046	14.347	0.044	0.044	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.007	0.004	14.561	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.919	0.982	10.456	-0.671	-0.671	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.002	-0.006	6.197	0.096	0.096	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.016	-0.004	6.407	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.019	0.009	2.581	-0.768	-0.120	0.430	-0.416	-0.662	-0.002
283	A	283	GLY	0	-0.028	-0.005	3.443	0.477	0.754	0.077	-0.027	-0.328	-0.002
284	A	284	SER	0	-0.019	0.001	4.266	-0.961	-0.917	0.001	-0.018	-0.028	0.000
285	A	285	ALA	0	0.012	-0.010	7.639	-0.042	-0.042	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.028	-0.015	10.715	-0.182	-0.182	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.015	0.010	11.091	0.056	0.056	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.794	-0.883	10.982	0.151	0.151	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.753	-0.828	13.078	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.785	-0.875	15.107	0.019	0.019	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.017	11.025	-0.059	-0.059	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.040	-0.015	14.965	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.063	0.003	16.003	-0.066	-0.066	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.013	0.007	16.939	-0.066	-0.066	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.773	-0.846	14.923	-0.451	-0.451	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.004	0.005	11.351	-0.113	-0.113	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.043	-0.017	13.286	-0.116	-0.116	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.824	0.889	14.580	0.684	0.684	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.133	-0.054	10.023	0.188	0.188	0.000	0.000	0.000	0.000
300	A	300	CYS	-1	-0.840	-0.892	9.189	-2.050	-2.050	0.000	0.000	0.000	0.000
301	A	401	HOH	0	0.002	-0.018	16.231	0.026	0.026	0.000	0.000	0.000	0.000
302	A	405	HOH	0	-0.041	-0.039	38.152	0.002	0.002	0.000	0.000	0.000	0.000
303	A	412	HOH	0	-0.053	-0.051	51.479	0.001	0.001	0.000	0.000	0.000	0.000
304	A	416	HOH	0	-0.007	-0.010	42.316	0.000	0.000	0.000	0.000	0.000	0.000
305	A	417	HOH	0	-0.012	-0.024	31.195	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	418	HOH	0	-0.013	-0.036	13.968	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	419	HOH	0	-0.019	-0.013	20.201	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	420	HOH	0	-0.050	-0.050	21.444	0.007	0.007	0.000	0.000	0.000	0.000
309	A	421	HOH	0	-0.063	-0.053	20.619	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	422	HOH	0	-0.015	-0.017	26.488	0.005	0.005	0.000	0.000	0.000	0.000
311	A	423	HOH	0	-0.031	-0.039	42.474	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	425	HOH	0	-0.035	-0.027	23.005	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	428	HOH	0	-0.018	-0.020	32.991	0.002	0.002	0.000	0.000	0.000	0.000
314	A	429	HOH	0	-0.018	-0.020	14.890	0.002	0.002	0.000	0.000	0.000	0.000
315	A	432	HOH	0	0.011	0.001	21.578	0.008	0.008	0.000	0.000	0.000	0.000
316	A	434	HOH	0	0.034	0.022	41.587	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	435	HOH	0	0.018	0.013	16.836	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	436	HOH	0	-0.011	-0.014	23.740	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	437	HOH	0	-0.023	-0.028	53.767	0.000	0.000	0.000	0.000	0.000	0.000
320	A	440	HOH	0	-0.011	-0.035	43.603	0.001	0.001	0.000	0.000	0.000	0.000
321	A	441	HOH	0	0.004	0.007	41.517	0.002	0.002	0.000	0.000	0.000	0.000
322	A	442	HOH	0	0.031	0.015	21.008	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	448	HOH	0	-0.023	-0.029	46.579	0.000	0.000	0.000	0.000	0.000	0.000
324	A	455	HOH	0	-0.009	-0.003	38.262	0.001	0.001	0.000	0.000	0.000	0.000
325	A	457	HOH	0	-0.013	-0.005	30.812	0.003	0.003	0.000	0.000	0.000	0.000
326	A	458	HOH	0	-0.059	-0.045	10.483	0.068	0.068	0.000	0.000	0.000	0.000
327	A	461	HOH	0	-0.001	0.000	38.183	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	463	HOH	0	-0.001	0.000	56.296	0.000	0.000	0.000	0.000	0.000	0.000
329	A	465	HOH	0	-0.026	-0.006	35.428	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	468	HOH	0	0.000	0.000	39.240	0.001	0.001	0.000	0.000	0.000	0.000
331	A	469	HOH	0	0.000	-0.004	37.640	0.001	0.001	0.000	0.000	0.000	0.000
332	A	470	HOH	0	0.000	0.000	22.508	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	472	HOH	0	-0.024	-0.017	36.427	0.002	0.002	0.000	0.000	0.000	0.000
334	A	475	HOH	0	0.029	0.025	34.397	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	477	HOH	0	-0.005	-0.008	36.073	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	478	HOH	0	0.000	0.000	36.726	0.001	0.001	0.000	0.000	0.000	0.000
337	A	479	HOH	0	0.000	0.000	59.777	-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 )