FMO DATABASE

FMODB ID: 3NRML

Calculation Name: 6XHU-C-Xray170

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6XHU

Chain ID: C

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4385736.935748
FMO2-HF: Nuclear repulsion	4261770.852439
FMO2-HF: Total energy	-123966.083309
FMO2-MP2: Total energy	-124314.762662

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(C:1:SER )

Summations of interaction energy for fragment #1(C: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.
-5.706	-2.161	0.192	-1.84	-1.899	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / 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	C	3	PHE	0	0.011	-0.004	3.747	-2.229	-0.406	-0.001	-0.958	-0.865	0.004
4	C	4	ARG	1	0.911	0.949	6.536	1.770	1.770	0.000	0.000	0.000	0.000
5	C	5	LYS	1	0.855	0.917	9.798	0.514	0.514	0.000	0.000	0.000	0.000
6	C	6	MET	0	0.012	0.019	9.004	0.093	0.093	0.000	0.000	0.000	0.000
7	C	7	ALA	0	0.017	0.025	13.342	0.084	0.084	0.000	0.000	0.000	0.000
8	C	8	PHE	0	-0.021	-0.016	15.729	-0.097	-0.097	0.000	0.000	0.000	0.000
9	C	9	PRO	0	0.016	0.006	16.547	0.035	0.035	0.000	0.000	0.000	0.000
10	C	10	SER	0	0.000	-0.039	18.899	0.028	0.028	0.000	0.000	0.000	0.000
11	C	11	GLY	0	0.027	0.026	22.319	0.039	0.039	0.000	0.000	0.000	0.000
12	C	12	LYS	1	0.876	0.936	23.169	0.388	0.388	0.000	0.000	0.000	0.000
13	C	13	VAL	0	0.030	0.018	25.267	0.027	0.027	0.000	0.000	0.000	0.000
14	C	14	GLU	-1	-0.831	-0.899	24.519	-0.336	-0.336	0.000	0.000	0.000	0.000
15	C	15	GLY	0	-0.088	-0.031	28.542	0.021	0.021	0.000	0.000	0.000	0.000
16	C	16	CYS	0	-0.019	-0.012	30.592	0.018	0.018	0.000	0.000	0.000	0.000
17	C	17	MET	0	-0.046	0.014	30.662	0.007	0.007	0.000	0.000	0.000	0.000
18	C	18	VAL	0	-0.005	-0.007	33.555	0.007	0.007	0.000	0.000	0.000	0.000
19	C	19	GLN	0	0.006	0.002	37.204	-0.005	-0.005	0.000	0.000	0.000	0.000
20	C	20	VAL	0	-0.012	-0.011	39.616	0.006	0.006	0.000	0.000	0.000	0.000
21	C	21	THR	0	0.008	-0.034	42.362	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	22	CYS	0	-0.042	-0.012	45.474	0.005	0.005	0.000	0.000	0.000	0.000
23	C	23	GLY	0	-0.030	-0.011	48.427	0.001	0.001	0.000	0.000	0.000	0.000
24	C	24	THR	0	-0.002	-0.024	48.518	0.000	0.000	0.000	0.000	0.000	0.000
25	C	25	THR	0	-0.016	0.022	44.126	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	26	THR	0	0.046	0.046	41.019	0.002	0.002	0.000	0.000	0.000	0.000
27	C	27	LEU	0	-0.052	-0.011	38.886	-0.003	-0.003	0.000	0.000	0.000	0.000
28	C	28	ASN	0	-0.017	-0.002	34.933	0.001	0.001	0.000	0.000	0.000	0.000
29	C	29	GLY	0	0.017	-0.001	37.026	0.005	0.005	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.001	0.010	31.917	-0.008	-0.008	0.000	0.000	0.000	0.000
31	C	31	TRP	0	-0.021	-0.012	35.428	0.008	0.008	0.000	0.000	0.000	0.000
32	C	32	LEU	0	0.002	0.005	32.504	-0.012	-0.012	0.000	0.000	0.000	0.000
33	C	33	ASP	-1	-0.805	-0.900	36.473	-0.156	-0.156	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.822	-0.889	39.050	-0.124	-0.124	0.000	0.000	0.000	0.000
35	C	35	VAL	0	-0.043	-0.023	40.640	0.009	0.009	0.000	0.000	0.000	0.000
36	C	36	VAL	0	0.007	-0.004	39.270	-0.009	-0.009	0.000	0.000	0.000	0.000
37	C	37	TYR	0	0.002	-0.003	37.225	0.011	0.011	0.000	0.000	0.000	0.000
38	C	38	CYS	0	0.007	-0.005	38.135	-0.007	-0.007	0.000	0.000	0.000	0.000
39	C	39	PRO	0	0.038	0.023	37.760	0.006	0.006	0.000	0.000	0.000	0.000
40	C	40	ARG	1	0.858	0.908	40.451	0.113	0.113	0.000	0.000	0.000	0.000
41	C	41	HIS	0	-0.055	-0.028	39.797	0.010	0.010	0.000	0.000	0.000	0.000
42	C	42	VAL	0	0.008	0.001	43.133	0.003	0.003	0.000	0.000	0.000	0.000
43	C	43	ILE	0	-0.065	-0.045	44.747	0.004	0.004	0.000	0.000	0.000	0.000
44	C	44	CYS	0	-0.082	-0.019	47.125	0.006	0.006	0.000	0.000	0.000	0.000
45	C	45	THR	0	-0.015	-0.016	47.980	-0.003	-0.003	0.000	0.000	0.000	0.000
46	C	46	SER	0	0.026	-0.023	47.752	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	47	GLU	-1	-0.952	-0.961	48.878	-0.068	-0.068	0.000	0.000	0.000	0.000
48	C	48	ASP	-1	-0.806	-0.899	50.489	-0.081	-0.081	0.000	0.000	0.000	0.000
49	C	49	MET	0	0.009	0.010	43.700	0.000	0.000	0.000	0.000	0.000	0.000
50	C	50	LEU	0	-0.007	0.014	47.951	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	51	ASN	0	-0.094	-0.056	50.150	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	52	PRO	0	0.009	0.033	47.993	0.003	0.003	0.000	0.000	0.000	0.000
53	C	53	ASN	0	0.033	0.014	51.269	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	54	TYR	0	0.047	-0.013	45.616	0.000	0.000	0.000	0.000	0.000	0.000
55	C	55	GLU	-1	-0.897	-0.952	50.977	-0.087	-0.087	0.000	0.000	0.000	0.000
56	C	56	ASP	-1	-0.894	-0.947	53.506	-0.068	-0.068	0.000	0.000	0.000	0.000
57	C	57	LEU	0	-0.064	-0.043	51.212	0.001	0.001	0.000	0.000	0.000	0.000
58	C	58	LEU	0	-0.044	-0.030	49.801	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	59	ILE	0	0.006	0.004	52.908	0.000	0.000	0.000	0.000	0.000	0.000
60	C	60	ARG	1	0.879	0.955	56.135	0.069	0.069	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.886	0.962	51.926	0.086	0.086	0.000	0.000	0.000	0.000
62	C	62	SER	0	0.030	0.005	54.758	0.001	0.001	0.000	0.000	0.000	0.000
63	C	63	ASN	0	0.034	0.028	51.798	-0.004	-0.004	0.000	0.000	0.000	0.000
64	C	64	HIS	0	0.029	0.016	51.388	-0.004	-0.004	0.000	0.000	0.000	0.000
65	C	65	ASN	0	-0.048	-0.030	52.675	0.002	0.002	0.000	0.000	0.000	0.000
66	C	66	PHE	0	-0.014	-0.002	47.037	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	67	LEU	0	-0.010	-0.002	47.043	0.001	0.001	0.000	0.000	0.000	0.000
68	C	68	VAL	0	0.045	0.023	41.776	-0.005	-0.005	0.000	0.000	0.000	0.000
69	C	69	GLN	0	-0.016	-0.006	41.047	0.009	0.009	0.000	0.000	0.000	0.000
70	C	70	ALA	0	0.036	0.020	38.124	-0.008	-0.008	0.000	0.000	0.000	0.000
71	C	71	GLY	0	0.029	0.014	38.208	0.000	0.000	0.000	0.000	0.000	0.000
72	C	72	ASN	0	-0.053	-0.045	38.761	0.010	0.010	0.000	0.000	0.000	0.000
73	C	73	VAL	0	0.025	0.026	41.436	0.007	0.007	0.000	0.000	0.000	0.000
74	C	74	GLN	0	-0.017	-0.005	42.785	-0.003	-0.003	0.000	0.000	0.000	0.000
75	C	75	LEU	0	-0.001	0.009	40.859	0.002	0.002	0.000	0.000	0.000	0.000
76	C	76	ARG	1	0.939	0.971	45.434	0.092	0.092	0.000	0.000	0.000	0.000
77	C	77	VAL	0	0.020	0.011	46.655	-0.002	-0.002	0.000	0.000	0.000	0.000
78	C	78	ILE	0	-0.047	-0.038	48.901	0.006	0.006	0.000	0.000	0.000	0.000
79	C	79	GLY	0	-0.030	-0.016	49.498	0.005	0.005	0.000	0.000	0.000	0.000
80	C	80	HIS	1	0.882	0.934	48.214	0.087	0.087	0.000	0.000	0.000	0.000
81	C	81	SER	0	-0.036	-0.008	47.181	0.004	0.004	0.000	0.000	0.000	0.000
82	C	82	MET	0	0.039	0.033	46.373	-0.006	-0.006	0.000	0.000	0.000	0.000
83	C	83	GLN	0	0.020	0.012	41.730	0.002	0.002	0.000	0.000	0.000	0.000
84	C	84	ASN	0	-0.040	-0.024	41.955	0.000	0.000	0.000	0.000	0.000	0.000
85	C	85	CYS	0	-0.001	-0.001	40.900	0.005	0.005	0.000	0.000	0.000	0.000
86	C	86	VAL	0	0.012	0.013	38.420	-0.004	-0.004	0.000	0.000	0.000	0.000
87	C	87	LEU	0	-0.020	-0.018	41.726	0.008	0.008	0.000	0.000	0.000	0.000
88	C	88	LYS	1	0.905	0.962	41.894	0.122	0.122	0.000	0.000	0.000	0.000
89	C	89	LEU	0	-0.002	-0.015	43.431	0.009	0.009	0.000	0.000	0.000	0.000
90	C	90	LYS	1	0.841	0.920	44.091	0.112	0.112	0.000	0.000	0.000	0.000
91	C	91	VAL	0	-0.005	-0.001	42.754	0.005	0.005	0.000	0.000	0.000	0.000
92	C	92	ASP	-1	-0.838	-0.934	46.037	-0.107	-0.107	0.000	0.000	0.000	0.000
93	C	93	THR	0	-0.056	-0.015	42.436	0.002	0.002	0.000	0.000	0.000	0.000
94	C	94	ALA	0	0.015	-0.009	40.844	-0.004	-0.004	0.000	0.000	0.000	0.000
95	C	95	ASN	0	-0.021	-0.022	34.381	0.003	0.003	0.000	0.000	0.000	0.000
96	C	96	PRO	0	0.003	0.011	36.878	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	97	LYS	1	0.893	0.937	31.568	0.213	0.213	0.000	0.000	0.000	0.000
98	C	98	THR	0	0.002	0.001	31.884	-0.016	-0.016	0.000	0.000	0.000	0.000
99	C	99	PRO	0	-0.017	0.004	28.404	0.001	0.001	0.000	0.000	0.000	0.000
100	C	100	LYS	1	1.014	1.001	28.832	0.245	0.245	0.000	0.000	0.000	0.000
101	C	101	TYR	0	-0.045	-0.030	28.831	-0.024	-0.024	0.000	0.000	0.000	0.000
102	C	102	LYS	1	0.929	0.956	28.413	0.262	0.262	0.000	0.000	0.000	0.000
103	C	103	PHE	0	0.011	0.015	30.771	-0.014	-0.014	0.000	0.000	0.000	0.000
104	C	104	VAL	0	-0.002	-0.009	27.683	0.006	0.006	0.000	0.000	0.000	0.000
105	C	105	ARG	1	0.844	0.916	30.985	0.160	0.160	0.000	0.000	0.000	0.000
106	C	106	ILE	0	-0.045	-0.013	25.883	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	107	GLN	0	0.024	0.000	27.569	0.022	0.022	0.000	0.000	0.000	0.000
108	C	108	PRO	0	0.002	-0.005	26.917	-0.021	-0.021	0.000	0.000	0.000	0.000
109	C	109	GLY	0	0.027	0.004	24.097	0.003	0.003	0.000	0.000	0.000	0.000
110	C	110	GLN	0	-0.002	0.000	22.258	-0.014	-0.014	0.000	0.000	0.000	0.000
111	C	111	THR	0	-0.029	-0.028	17.930	0.022	0.022	0.000	0.000	0.000	0.000
112	C	112	PHE	0	-0.028	-0.012	21.018	0.007	0.007	0.000	0.000	0.000	0.000
113	C	113	SER	0	0.017	0.012	19.338	-0.038	-0.038	0.000	0.000	0.000	0.000
114	C	114	VAL	0	0.013	0.011	21.659	0.040	0.040	0.000	0.000	0.000	0.000
115	C	115	LEU	0	-0.005	0.005	24.074	-0.026	-0.026	0.000	0.000	0.000	0.000
116	C	116	ALA	0	0.026	0.021	26.097	0.027	0.027	0.000	0.000	0.000	0.000
117	C	117	CYS	0	-0.022	-0.007	28.459	-0.008	-0.008	0.000	0.000	0.000	0.000
118	C	118	TYR	0	0.006	-0.016	30.815	0.015	0.015	0.000	0.000	0.000	0.000
119	C	119	ASN	0	-0.016	-0.016	34.699	0.004	0.004	0.000	0.000	0.000	0.000
120	C	120	GLY	0	0.026	0.013	35.452	0.004	0.004	0.000	0.000	0.000	0.000
121	C	121	SER	0	-0.072	-0.026	32.848	-0.006	-0.006	0.000	0.000	0.000	0.000
122	C	122	PRO	0	0.012	-0.017	27.675	0.001	0.001	0.000	0.000	0.000	0.000
123	C	123	SER	0	-0.053	-0.008	28.228	0.007	0.007	0.000	0.000	0.000	0.000
124	C	124	GLY	0	0.017	-0.005	24.076	-0.008	-0.008	0.000	0.000	0.000	0.000
125	C	125	VAL	0	-0.013	-0.004	19.832	0.015	0.015	0.000	0.000	0.000	0.000
126	C	126	TYR	0	-0.022	-0.006	19.655	-0.028	-0.028	0.000	0.000	0.000	0.000
127	C	127	GLN	0	0.044	0.023	16.799	0.032	0.032	0.000	0.000	0.000	0.000
128	C	128	CYS	0	-0.060	-0.009	19.281	0.027	0.027	0.000	0.000	0.000	0.000
129	C	129	ALA	0	0.036	0.009	21.088	-0.017	-0.017	0.000	0.000	0.000	0.000
130	C	130	MET	0	-0.011	0.031	22.678	0.028	0.028	0.000	0.000	0.000	0.000
131	C	131	ARG	1	0.756	0.856	23.151	0.239	0.239	0.000	0.000	0.000	0.000
132	C	132	PRO	0	0.030	0.016	26.561	0.005	0.005	0.000	0.000	0.000	0.000
133	C	133	ASN	0	-0.030	0.023	29.614	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	134	PHE	0	0.001	-0.023	31.036	0.010	0.010	0.000	0.000	0.000	0.000
135	C	135	THR	0	-0.024	-0.012	31.069	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	136	ILE	0	0.030	0.007	26.722	-0.014	-0.014	0.000	0.000	0.000	0.000
137	C	137	LYS	1	0.948	0.967	25.777	0.220	0.220	0.000	0.000	0.000	0.000
138	C	138	GLY	0	0.030	0.023	25.491	-0.026	-0.026	0.000	0.000	0.000	0.000
139	C	139	SER	0	-0.047	-0.029	26.543	0.018	0.018	0.000	0.000	0.000	0.000
140	C	140	PHE	0	0.010	-0.008	28.185	-0.015	-0.015	0.000	0.000	0.000	0.000
141	C	141	LEU	0	0.051	0.040	31.470	0.013	0.013	0.000	0.000	0.000	0.000
142	C	142	ASN	0	0.049	0.010	34.602	-0.005	-0.005	0.000	0.000	0.000	0.000
143	C	143	GLY	0	0.035	0.020	37.337	-0.002	-0.002	0.000	0.000	0.000	0.000
144	C	144	SER	0	0.003	0.006	32.546	-0.005	-0.005	0.000	0.000	0.000	0.000
145	C	145	CYS	0	-0.033	-0.009	33.927	-0.009	-0.009	0.000	0.000	0.000	0.000
146	C	146	GLY	0	0.048	0.005	35.509	0.003	0.003	0.000	0.000	0.000	0.000
147	C	147	SER	0	-0.049	-0.016	30.053	-0.009	-0.009	0.000	0.000	0.000	0.000
148	C	148	VAL	0	0.002	-0.003	28.597	0.006	0.006	0.000	0.000	0.000	0.000
149	C	149	GLY	0	-0.023	-0.020	26.162	-0.022	-0.022	0.000	0.000	0.000	0.000
150	C	150	PHE	0	-0.035	-0.031	21.921	0.021	0.021	0.000	0.000	0.000	0.000
151	C	151	ASN	0	0.052	0.017	20.957	-0.080	-0.080	0.000	0.000	0.000	0.000
152	C	152	ILE	0	-0.040	-0.013	19.981	0.040	0.040	0.000	0.000	0.000	0.000
153	C	153	ASP	-1	-0.937	-0.961	20.223	-0.413	-0.413	0.000	0.000	0.000	0.000
154	C	154	TYR	0	0.045	0.014	20.293	0.042	0.042	0.000	0.000	0.000	0.000
155	C	155	ASP	-1	-0.835	-0.923	21.422	-0.310	-0.310	0.000	0.000	0.000	0.000
156	C	156	CYS	0	-0.120	-0.047	24.467	0.032	0.032	0.000	0.000	0.000	0.000
157	C	157	VAL	0	0.010	0.005	24.706	-0.029	-0.029	0.000	0.000	0.000	0.000
158	C	158	SER	0	-0.019	-0.008	25.543	0.040	0.040	0.000	0.000	0.000	0.000
159	C	159	PHE	0	0.034	0.001	26.617	-0.022	-0.022	0.000	0.000	0.000	0.000
160	C	160	CYS	0	0.025	0.009	26.659	0.006	0.006	0.000	0.000	0.000	0.000
161	C	161	TYR	0	-0.022	0.015	28.538	0.013	0.013	0.000	0.000	0.000	0.000
162	C	162	MET	0	0.021	0.037	30.391	-0.005	-0.005	0.000	0.000	0.000	0.000
163	C	163	HIS	0	0.015	-0.004	31.707	0.002	0.002	0.000	0.000	0.000	0.000
164	C	164	HIS	0	-0.010	0.002	33.453	0.015	0.015	0.000	0.000	0.000	0.000
165	C	165	MET	0	0.000	-0.001	36.019	0.011	0.011	0.000	0.000	0.000	0.000
166	C	166	GLU	-1	-0.869	-0.931	34.294	-0.167	-0.167	0.000	0.000	0.000	0.000
167	C	167	LEU	0	-0.015	0.001	35.950	0.011	0.011	0.000	0.000	0.000	0.000
168	C	168	PRO	0	0.026	-0.001	37.757	-0.001	-0.001	0.000	0.000	0.000	0.000
169	C	169	THR	0	-0.030	-0.023	36.161	0.002	0.002	0.000	0.000	0.000	0.000
170	C	170	GLY	0	0.023	0.023	34.566	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	171	VAL	0	-0.051	-0.007	31.075	-0.013	-0.013	0.000	0.000	0.000	0.000
172	C	172	HIS	0	-0.043	-0.026	30.289	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	173	ALA	0	0.048	0.022	32.218	-0.005	-0.005	0.000	0.000	0.000	0.000
174	C	174	GLY	0	0.030	-0.005	33.811	0.001	0.001	0.000	0.000	0.000	0.000
175	C	175	THR	0	-0.032	-0.003	34.633	0.005	0.005	0.000	0.000	0.000	0.000
176	C	176	ASP	-1	-0.771	-0.869	33.123	-0.181	-0.181	0.000	0.000	0.000	0.000
177	C	177	LEU	0	-0.014	-0.031	32.244	0.007	0.007	0.000	0.000	0.000	0.000
178	C	178	GLU	-1	-0.979	-0.971	35.536	-0.141	-0.141	0.000	0.000	0.000	0.000
179	C	179	GLY	0	-0.013	0.004	37.812	0.010	0.010	0.000	0.000	0.000	0.000
180	C	180	ASN	0	-0.008	-0.012	38.139	0.013	0.013	0.000	0.000	0.000	0.000
181	C	181	PHE	0	0.048	-0.002	36.904	-0.011	-0.011	0.000	0.000	0.000	0.000
182	C	182	TYR	0	-0.082	-0.024	30.927	0.002	0.002	0.000	0.000	0.000	0.000
183	C	183	GLY	0	0.035	-0.007	34.894	0.001	0.001	0.000	0.000	0.000	0.000
184	C	184	PRO	0	-0.059	-0.025	36.623	0.002	0.002	0.000	0.000	0.000	0.000
185	C	185	PHE	0	-0.011	0.003	35.177	0.006	0.006	0.000	0.000	0.000	0.000
186	C	186	VAL	0	0.002	-0.005	40.308	0.000	0.000	0.000	0.000	0.000	0.000
187	C	187	ASP	-1	-0.724	-0.832	41.723	-0.117	-0.117	0.000	0.000	0.000	0.000
188	C	188	ARG	1	0.896	0.942	43.015	0.088	0.088	0.000	0.000	0.000	0.000
189	C	189	GLN	0	0.001	0.001	44.355	-0.004	-0.004	0.000	0.000	0.000	0.000
190	C	190	THR	0	-0.015	-0.015	44.745	0.008	0.008	0.000	0.000	0.000	0.000
191	C	191	ALA	0	-0.011	-0.003	43.942	-0.005	-0.005	0.000	0.000	0.000	0.000
192	C	192	GLN	0	0.004	-0.004	40.992	0.001	0.001	0.000	0.000	0.000	0.000
193	C	193	ALA	0	-0.009	0.003	40.543	-0.003	-0.003	0.000	0.000	0.000	0.000
194	C	194	ALA	0	0.017	0.014	35.197	-0.003	-0.003	0.000	0.000	0.000	0.000
195	C	195	GLY	0	-0.004	-0.007	36.398	0.007	0.007	0.000	0.000	0.000	0.000
196	C	196	THR	0	0.016	-0.009	33.907	-0.003	-0.003	0.000	0.000	0.000	0.000
197	C	197	ASP	-1	-0.831	-0.904	28.610	-0.188	-0.188	0.000	0.000	0.000	0.000
198	C	198	THR	0	-0.055	-0.044	29.416	0.007	0.007	0.000	0.000	0.000	0.000
199	C	199	THR	0	-0.007	-0.003	23.405	-0.018	-0.018	0.000	0.000	0.000	0.000
200	C	200	ILE	0	-0.023	0.000	22.429	0.015	0.015	0.000	0.000	0.000	0.000
201	C	201	THR	0	0.013	-0.045	21.934	-0.025	-0.025	0.000	0.000	0.000	0.000
202	C	202	VAL	0	0.029	0.002	20.492	-0.008	-0.008	0.000	0.000	0.000	0.000
203	C	203	ASN	0	0.010	0.007	18.279	-0.019	-0.019	0.000	0.000	0.000	0.000
204	C	204	VAL	0	-0.008	0.013	17.008	-0.042	-0.042	0.000	0.000	0.000	0.000
205	C	205	LEU	0	-0.006	-0.007	16.883	-0.007	-0.007	0.000	0.000	0.000	0.000
206	C	206	ALA	0	0.021	0.018	14.782	-0.001	-0.001	0.000	0.000	0.000	0.000
207	C	207	TRP	0	0.011	0.007	12.343	-0.022	-0.022	0.000	0.000	0.000	0.000
208	C	208	LEU	0	0.010	-0.001	12.149	-0.014	-0.014	0.000	0.000	0.000	0.000
209	C	209	TYR	0	-0.014	-0.029	12.539	0.055	0.055	0.000	0.000	0.000	0.000
210	C	210	ALA	0	0.025	0.016	8.544	0.020	0.020	0.000	0.000	0.000	0.000
211	C	211	ALA	0	-0.020	-0.017	7.815	-0.068	-0.068	0.000	0.000	0.000	0.000
212	C	212	VAL	0	-0.022	-0.009	8.336	0.197	0.197	0.000	0.000	0.000	0.000
213	C	213	ILE	0	-0.038	-0.011	5.540	0.240	0.240	0.000	0.000	0.000	0.000
214	C	214	ASN	0	-0.061	-0.037	3.019	-2.798	-1.076	0.193	-0.879	-1.037	-0.008
215	C	215	GLY	0	-0.005	0.011	4.902	0.680	0.680	0.000	-0.003	0.003	0.000
216	C	216	ASP	-1	-0.867	-0.920	7.507	0.375	0.375	0.000	0.000	0.000	0.000
217	C	217	ARG	1	0.983	0.961	10.011	-0.828	-0.828	0.000	0.000	0.000	0.000
218	C	218	TRP	0	-0.080	-0.037	13.112	-0.043	-0.043	0.000	0.000	0.000	0.000
219	C	219	PHE	0	0.010	-0.001	12.869	-0.012	-0.012	0.000	0.000	0.000	0.000
220	C	220	LEU	0	0.003	0.015	14.606	-0.027	-0.027	0.000	0.000	0.000	0.000
221	C	221	ASN	0	-0.051	-0.033	18.309	0.027	0.027	0.000	0.000	0.000	0.000
222	C	222	ARG	1	0.949	0.964	22.049	-0.171	-0.171	0.000	0.000	0.000	0.000
223	C	223	PHE	0	-0.034	-0.011	24.922	-0.004	-0.004	0.000	0.000	0.000	0.000
224	C	224	THR	0	0.096	0.047	25.409	-0.004	-0.004	0.000	0.000	0.000	0.000
225	C	225	THR	0	-0.031	-0.019	26.887	0.001	0.001	0.000	0.000	0.000	0.000
226	C	226	THR	0	0.017	0.022	29.232	-0.005	-0.005	0.000	0.000	0.000	0.000
227	C	227	LEU	0	0.085	0.029	28.049	-0.002	-0.002	0.000	0.000	0.000	0.000
228	C	228	ASN	0	-0.022	-0.019	30.603	-0.005	-0.005	0.000	0.000	0.000	0.000
229	C	229	ASP	-1	-0.911	-0.952	31.951	-0.015	-0.015	0.000	0.000	0.000	0.000
230	C	230	PHE	0	0.013	0.006	25.035	-0.001	-0.001	0.000	0.000	0.000	0.000
231	C	231	ASN	0	0.036	0.005	29.757	-0.010	-0.010	0.000	0.000	0.000	0.000
232	C	232	LEU	0	-0.022	0.001	31.312	-0.004	-0.004	0.000	0.000	0.000	0.000
233	C	233	VAL	0	0.005	0.006	28.966	0.000	0.000	0.000	0.000	0.000	0.000
234	C	234	ALA	0	0.001	-0.005	28.065	-0.003	-0.003	0.000	0.000	0.000	0.000
235	C	235	MET	0	0.000	-0.012	29.499	-0.004	-0.004	0.000	0.000	0.000	0.000
236	C	236	LYS	1	0.939	0.990	32.745	0.030	0.030	0.000	0.000	0.000	0.000
237	C	237	TYR	0	-0.054	-0.035	28.706	0.005	0.005	0.000	0.000	0.000	0.000
238	C	238	ASN	0	-0.019	0.002	29.469	-0.010	-0.010	0.000	0.000	0.000	0.000
239	C	239	TYR	0	0.003	-0.012	22.313	-0.012	-0.012	0.000	0.000	0.000	0.000
240	C	240	GLU	-1	-0.895	-0.915	26.844	-0.139	-0.139	0.000	0.000	0.000	0.000
241	C	241	PRO	0	-0.013	0.024	27.817	0.001	0.001	0.000	0.000	0.000	0.000
242	C	242	LEU	0	-0.010	-0.012	23.639	-0.013	-0.013	0.000	0.000	0.000	0.000
243	C	243	THR	0	0.014	-0.005	27.700	0.015	0.015	0.000	0.000	0.000	0.000
244	C	244	GLN	0	0.018	-0.010	27.452	0.002	0.002	0.000	0.000	0.000	0.000
245	C	245	ASP	-1	-0.831	-0.906	27.277	-0.142	-0.142	0.000	0.000	0.000	0.000
246	C	246	HIS	0	-0.032	-0.024	23.913	-0.009	-0.009	0.000	0.000	0.000	0.000
247	C	247	VAL	0	-0.039	-0.022	22.817	-0.015	-0.015	0.000	0.000	0.000	0.000
248	C	248	ASP	-1	-0.839	-0.920	22.957	-0.126	-0.126	0.000	0.000	0.000	0.000
249	C	249	ILE	0	-0.074	-0.031	19.929	-0.016	-0.016	0.000	0.000	0.000	0.000
250	C	250	LEU	0	-0.024	-0.015	17.455	-0.040	-0.040	0.000	0.000	0.000	0.000
251	C	251	GLY	0	0.029	0.027	18.290	0.006	0.006	0.000	0.000	0.000	0.000
252	C	252	PRO	0	-0.003	-0.016	16.433	0.023	0.023	0.000	0.000	0.000	0.000
253	C	253	LEU	0	0.017	0.010	12.161	0.000	0.000	0.000	0.000	0.000	0.000
254	C	254	SER	0	-0.047	-0.010	14.898	0.049	0.049	0.000	0.000	0.000	0.000
255	C	255	ALA	0	-0.016	-0.018	17.464	0.042	0.042	0.000	0.000	0.000	0.000
256	C	256	GLN	0	-0.043	-0.021	9.593	0.029	0.029	0.000	0.000	0.000	0.000
257	C	257	THR	0	-0.032	-0.025	11.559	0.078	0.078	0.000	0.000	0.000	0.000
258	C	258	GLY	0	0.007	0.020	13.838	0.063	0.063	0.000	0.000	0.000	0.000
259	C	259	ILE	0	-0.005	0.006	15.163	0.018	0.018	0.000	0.000	0.000	0.000
260	C	260	ALA	0	0.049	0.031	18.419	-0.043	-0.043	0.000	0.000	0.000	0.000
261	C	261	VAL	0	0.076	0.031	20.412	0.005	0.005	0.000	0.000	0.000	0.000
262	C	262	LEU	0	0.003	-0.012	21.766	-0.001	-0.001	0.000	0.000	0.000	0.000
263	C	263	ASP	-1	-0.819	-0.912	21.834	0.045	0.045	0.000	0.000	0.000	0.000
264	C	264	MET	0	-0.049	-0.005	15.346	0.017	0.017	0.000	0.000	0.000	0.000
265	C	265	CYS	0	-0.049	-0.035	20.199	-0.008	-0.008	0.000	0.000	0.000	0.000
266	C	266	ALA	0	-0.003	0.016	23.223	0.000	0.000	0.000	0.000	0.000	0.000
267	C	267	SER	0	0.007	0.003	19.549	0.019	0.019	0.000	0.000	0.000	0.000
268	C	268	LEU	0	-0.012	-0.001	20.595	0.001	0.001	0.000	0.000	0.000	0.000
269	C	269	LYS	1	0.972	0.979	21.965	0.003	0.003	0.000	0.000	0.000	0.000
270	C	270	GLU	-1	-0.913	-0.943	23.801	0.033	0.033	0.000	0.000	0.000	0.000
271	C	271	LEU	0	-0.028	-0.015	18.413	0.004	0.004	0.000	0.000	0.000	0.000
272	C	272	LEU	0	-0.061	-0.018	23.021	-0.003	-0.003	0.000	0.000	0.000	0.000
273	C	273	GLN	0	-0.069	-0.026	25.739	-0.005	-0.005	0.000	0.000	0.000	0.000
274	C	274	ASN	0	-0.054	-0.038	25.991	0.002	0.002	0.000	0.000	0.000	0.000
275	C	275	GLY	0	0.002	0.010	24.496	0.007	0.007	0.000	0.000	0.000	0.000
276	C	276	MET	0	-0.007	-0.017	17.224	0.019	0.019	0.000	0.000	0.000	0.000
277	C	277	ASN	0	-0.062	-0.034	21.247	0.023	0.023	0.000	0.000	0.000	0.000
278	C	278	GLY	0	0.012	0.009	22.012	0.019	0.019	0.000	0.000	0.000	0.000
279	C	279	ARG	1	0.909	0.979	17.177	-0.156	-0.156	0.000	0.000	0.000	0.000
280	C	280	THR	0	-0.008	-0.009	14.355	-0.018	-0.018	0.000	0.000	0.000	0.000
281	C	281	ILE	0	-0.009	0.003	12.213	0.070	0.070	0.000	0.000	0.000	0.000
282	C	282	LEU	0	-0.001	-0.005	7.121	-0.109	-0.109	0.000	0.000	0.000	0.000
283	C	283	GLY	0	-0.031	-0.005	9.954	-0.118	-0.118	0.000	0.000	0.000	0.000
284	C	284	SER	0	-0.024	-0.005	12.193	0.014	0.014	0.000	0.000	0.000	0.000
285	C	285	ALA	0	0.033	0.003	15.273	0.048	0.048	0.000	0.000	0.000	0.000
286	C	286	LEU	0	-0.036	-0.017	18.168	0.019	0.019	0.000	0.000	0.000	0.000
287	C	287	LEU	0	-0.008	-0.004	17.716	-0.027	-0.027	0.000	0.000	0.000	0.000
288	C	288	GLU	-1	-0.818	-0.906	15.051	-0.449	-0.449	0.000	0.000	0.000	0.000
289	C	289	ASP	-1	-0.762	-0.866	17.703	-0.284	-0.284	0.000	0.000	0.000	0.000
290	C	290	GLU	-1	-0.768	-0.854	17.939	-0.404	-0.404	0.000	0.000	0.000	0.000
291	C	291	PHE	0	-0.031	-0.011	12.031	-0.081	-0.081	0.000	0.000	0.000	0.000
292	C	292	THR	0	0.011	0.027	15.701	0.055	0.055	0.000	0.000	0.000	0.000
293	C	293	PRO	0	0.066	0.006	15.173	-0.085	-0.085	0.000	0.000	0.000	0.000
294	C	294	PHE	0	0.025	0.014	14.698	-0.056	-0.056	0.000	0.000	0.000	0.000
295	C	295	ASP	-1	-0.761	-0.843	13.621	-0.742	-0.742	0.000	0.000	0.000	0.000
296	C	296	VAL	0	0.007	0.008	9.711	-0.212	-0.212	0.000	0.000	0.000	0.000
297	C	297	VAL	0	0.031	0.016	9.732	-0.195	-0.195	0.000	0.000	0.000	0.000
298	C	298	ARG	1	0.876	0.937	10.788	0.762	0.762	0.000	0.000	0.000	0.000
299	C	299	GLN	0	0.000	-0.006	6.538	-0.560	-0.560	0.000	0.000	0.000	0.000
300	C	300	CYS	0	-0.055	-0.031	5.842	-0.770	-0.770	0.000	0.000	0.000	0.000
301	C	301	SER	0	-0.078	-0.029	6.909	0.181	0.181	0.000	0.000	0.000	0.000
302	C	302	GLY	0	0.004	0.011	8.688	0.084	0.084	0.000	0.000	0.000	0.000
303	C	303	VAL	0	-0.031	-0.015	9.101	0.203	0.203	0.000	0.000	0.000	0.000
304	C	304	THR	0	-0.041	-0.016	12.703	-0.078	-0.078	0.000	0.000	0.000	0.000
305	C	305	PHE	0	-0.060	-0.044	14.906	0.048	0.048	0.000	0.000	0.000	0.000
306	C	306	GLN	-1	-0.926	-0.955	18.574	-0.432	-0.432	0.000	0.000	0.000	0.000
307	C	403	HOH	0	-0.040	-0.044	22.763	0.011	0.011	0.000	0.000	0.000	0.000
308	C	408	HOH	0	-0.010	-0.022	24.002	0.007	0.007	0.000	0.000	0.000	0.000
309	C	413	HOH	0	-0.034	-0.029	18.254	0.023	0.023	0.000	0.000	0.000	0.000
310	C	414	HOH	0	-0.014	-0.021	15.409	-0.025	-0.025	0.000	0.000	0.000	0.000
311	C	417	HOH	0	0.008	0.018	28.822	0.005	0.005	0.000	0.000	0.000	0.000
312	C	419	HOH	0	-0.014	-0.015	33.133	-0.002	-0.002	0.000	0.000	0.000	0.000
313	C	421	HOH	0	0.034	0.031	35.363	-0.001	-0.001	0.000	0.000	0.000	0.000
314	C	422	HOH	0	-0.022	-0.028	15.939	-0.030	-0.030	0.000	0.000	0.000	0.000
315	C	424	HOH	0	-0.056	-0.034	21.336	0.008	0.008	0.000	0.000	0.000	0.000
316	C	426	HOH	0	-0.020	-0.023	18.686	-0.029	-0.029	0.000	0.000	0.000	0.000
317	C	429	HOH	0	-0.001	-0.016	29.312	0.002	0.002	0.000	0.000	0.000	0.000
318	C	430	HOH	0	0.024	0.004	32.204	0.001	0.001	0.000	0.000	0.000	0.000
319	C	433	HOH	0	0.041	0.025	54.544	0.000	0.000	0.000	0.000	0.000	0.000
320	C	434	HOH	0	-0.007	-0.003	37.744	-0.002	-0.002	0.000	0.000	0.000	0.000
321	C	441	HOH	0	-0.039	-0.039	41.055	0.001	0.001	0.000	0.000	0.000	0.000
322	C	443	HOH	0	-0.011	-0.010	35.516	0.003	0.003	0.000	0.000	0.000	0.000
323	C	451	HOH	0	0.026	0.020	35.747	-0.002	-0.002	0.000	0.000	0.000	0.000
324	C	453	HOH	0	-0.006	-0.017	16.386	-0.023	-0.023	0.000	0.000	0.000	0.000
325	C	456	HOH	0	0.024	0.020	25.155	-0.007	-0.007	0.000	0.000	0.000	0.000
326	C	460	HOH	0	0.009	0.008	41.501	-0.003	-0.003	0.000	0.000	0.000	0.000
327	C	462	HOH	0	0.020	0.007	42.239	0.000	0.000	0.000	0.000	0.000	0.000
328	C	465	HOH	0	-0.002	0.001	13.537	-0.068	-0.068	0.000	0.000	0.000	0.000
329	C	467	HOH	0	-0.004	0.001	16.325	0.029	0.029	0.000	0.000	0.000	0.000
330	C	470	HOH	0	-0.013	-0.005	11.685	-0.095	-0.095	0.000	0.000	0.000	0.000
331	C	473	HOH	0	0.039	0.021	13.415	-0.073	-0.073	0.000	0.000	0.000	0.000

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