FMO DATABASE

FMODB ID: 59M8Z

Calculation Name: 7LFP-B-Xray89

Preferred Name:

Target Type:

Ligand Name: n-phenyl-n'-propan-2-ylurea

ligand 3-letter code: XY4

PDB ID: 7LFP

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

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	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	322
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4270582.48879
FMO2-HF: Nuclear repulsion	4148740.246424
FMO2-HF: Total energy	-121842.242366
FMO2-MP2: Total energy	-122184.843532

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(B:1:SER )

Summations of interaction energy for fragment #1(B: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.
-2.301	0.546	1.198	-1.816	-2.23	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.010

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	B	3	PHE	0	-0.012	-0.008	3.799	0.729	1.847	-0.022	-0.563	-0.534	0.001
4	B	4	ARG	1	0.895	0.943	6.469	1.214	1.214	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.855	0.921	9.717	0.548	0.548	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.058	-0.039	10.677	-0.049	-0.049	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.029	0.033	14.479	0.035	0.035	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.007	-0.008	17.435	-0.002	-0.002	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.019	-0.024	18.130	-0.007	-0.007	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.018	-0.015	20.712	0.011	0.011	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.029	0.025	24.157	0.010	0.010	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.857	0.910	24.769	0.045	0.045	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.027	0.018	27.003	0.007	0.007	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.791	-0.866	26.017	-0.122	-0.122	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.067	-0.019	30.084	0.004	0.004	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.020	-0.006	32.335	0.009	0.009	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.032	0.013	32.129	0.002	0.002	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.027	-0.014	35.024	0.003	0.003	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.002	-0.003	38.495	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.005	-0.004	40.885	0.004	0.004	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.019	-0.004	43.564	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	22	CYM	-1	-0.834	-0.896	46.584	-0.041	-0.041	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.018	0.011	49.392	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.043	-0.035	49.444	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.026	0.011	44.768	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.001	-0.018	42.200	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.042	-0.016	39.700	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.045	-0.031	36.064	0.002	0.002	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.035	0.012	38.141	0.002	0.002	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.027	-0.024	33.126	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.027	-0.022	36.792	0.003	0.003	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.003	0.000	33.916	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.804	-0.893	38.032	-0.026	-0.026	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.833	-0.899	40.675	-0.028	-0.028	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.004	-0.003	42.140	0.001	0.001	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.013	-0.008	40.429	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	37	TYR	0	0.008	0.004	38.208	0.002	0.002	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.046	0.022	39.127	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.019	0.017	38.429	0.003	0.003	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.789	0.878	41.077	0.049	0.049	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.068	-0.058	40.121	0.004	0.004	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.034	0.020	44.041	0.000	0.000	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.045	-0.026	45.779	0.001	0.001	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.061	-0.027	48.264	0.003	0.003	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.015	-0.011	49.634	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	46	SER	0	-0.031	-0.043	51.360	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.915	-0.929	52.463	-0.043	-0.043	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.819	-0.898	52.252	-0.041	-0.041	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.057	-0.019	45.826	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.013	-0.013	49.241	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.091	-0.041	50.910	0.001	0.001	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.112	0.070	49.634	0.002	0.002	0.000	0.000	0.000	0.000
53	B	53	ASN	0	-0.020	-0.015	51.865	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.045	-0.010	46.395	0.001	0.001	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.887	-0.952	51.220	-0.030	-0.030	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.852	-0.890	52.840	-0.028	-0.028	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.008	-0.022	52.685	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.036	-0.009	49.420	0.000	0.000	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.004	0.007	53.192	0.001	0.001	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.727	0.836	56.097	0.029	0.029	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.869	0.959	52.523	0.039	0.039	0.000	0.000	0.000	0.000
62	B	62	SER	-1	-0.694	-0.860	55.775	-0.030	-0.030	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.066	-0.035	53.289	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	64	HIS	0	-0.079	-0.046	52.581	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.029	-0.015	52.823	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	PHE	0	-0.013	-0.001	48.428	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.004	0.003	47.529	0.001	0.001	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.035	0.016	43.284	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.030	-0.014	43.581	0.005	0.005	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.051	0.023	40.149	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.009	0.007	39.659	0.002	0.002	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.011	-0.020	40.375	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.022	0.001	42.869	0.003	0.003	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.002	0.000	44.528	0.000	0.000	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.029	-0.014	42.146	0.002	0.002	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.927	0.966	46.742	0.034	0.034	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.004	0.010	47.864	0.001	0.001	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.033	-0.021	50.188	0.001	0.001	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.023	-0.019	51.078	0.002	0.002	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.028	-0.008	49.169	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.026	-0.006	48.235	0.002	0.002	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.012	0.021	46.703	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.027	-0.003	41.854	0.003	0.003	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.022	-0.007	42.223	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.034	-0.035	41.198	0.001	0.001	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.014	0.009	38.717	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.033	-0.013	42.005	0.004	0.004	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.862	0.919	42.590	0.033	0.033	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.035	0.010	44.464	0.002	0.002	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.847	0.926	45.269	0.025	0.025	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.020	-0.016	44.340	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.867	-0.929	47.517	-0.028	-0.028	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.056	-0.032	44.038	0.002	0.002	0.000	0.000	0.000	0.000
94	B	94	ALA	0	-0.002	-0.018	42.379	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.016	-0.022	35.969	0.002	0.002	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.018	-0.002	38.732	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.881	0.938	33.725	0.052	0.052	0.000	0.000	0.000	0.000
98	B	98	THR	0	-0.001	0.003	33.554	-0.005	-0.005	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.035	-0.006	30.106	0.005	0.005	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.910	0.946	30.142	0.012	0.012	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.031	-0.033	30.426	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.913	0.960	27.925	0.027	0.027	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.008	0.008	31.966	-0.006	-0.006	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.012	-0.011	28.433	0.005	0.005	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.801	0.876	31.706	0.054	0.054	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.019	-0.001	26.292	0.005	0.005	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.007	-0.019	27.578	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.020	0.003	26.799	-0.008	-0.008	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.000	-0.012	23.597	0.005	0.005	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.001	-0.002	21.944	-0.013	-0.013	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.030	-0.037	18.046	0.005	0.005	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.018	0.000	21.186	0.023	0.023	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.013	0.005	20.412	-0.026	-0.026	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.026	0.022	22.601	0.023	0.023	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.013	-0.001	25.060	-0.016	-0.016	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.007	0.017	27.323	0.013	0.013	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.046	-0.005	29.304	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.033	-0.013	31.753	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.012	0.015	35.806	0.001	0.001	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.028	0.010	36.822	0.004	0.004	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.041	-0.012	33.633	0.002	0.002	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.010	-0.032	29.501	-0.006	-0.006	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.042	-0.018	29.555	0.001	0.001	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.001	-0.005	25.520	-0.011	-0.011	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.017	-0.005	21.190	0.015	0.015	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.037	-0.010	20.641	-0.030	-0.030	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.067	0.039	16.758	0.035	0.035	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.068	-0.020	19.682	-0.016	-0.016	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.049	0.020	20.731	0.010	0.010	0.000	0.000	0.000	0.000
130	B	130	MET	0	0.001	0.030	22.541	0.000	0.000	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.712	0.825	22.283	0.188	0.188	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.055	0.024	25.940	0.012	0.012	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.048	0.004	28.982	0.006	0.006	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.020	-0.031	30.576	0.006	0.006	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.020	-0.010	30.431	0.002	0.002	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.005	-0.002	25.970	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.878	0.955	23.076	0.227	0.227	0.000	0.000	0.000	0.000
138	B	138	GLY	0	-0.027	-0.022	26.239	-0.011	-0.011	0.000	0.000	0.000	0.000
139	B	139	SER	0	0.005	0.003	28.063	0.011	0.011	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.110	0.036	30.770	0.002	0.002	0.000	0.000	0.000	0.000
141	B	141	LEU	0	-0.062	-0.003	30.634	0.006	0.006	0.000	0.000	0.000	0.000
142	B	142	ASN	0	-0.040	0.006	25.814	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.057	0.013	29.082	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	SER	0	-0.031	0.002	31.611	0.004	0.004	0.000	0.000	0.000	0.000
145	B	145	CYS	0	0.007	-0.003	34.687	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.052	0.011	36.198	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.063	-0.023	30.851	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.011	0.007	29.915	0.001	0.001	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.005	-0.024	27.054	-0.012	-0.012	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.050	-0.046	23.525	0.013	0.013	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.038	0.013	21.776	-0.027	-0.027	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.038	-0.013	21.927	0.008	0.008	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.837	-0.927	21.658	-0.028	-0.028	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.036	-0.012	22.552	0.007	0.007	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.918	-0.964	23.486	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.036	-0.014	26.034	-0.007	-0.007	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.001	-0.001	26.543	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.040	-0.024	26.639	0.008	0.008	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.042	0.008	27.617	-0.011	-0.011	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.024	0.013	27.337	0.004	0.004	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.031	-0.010	29.148	0.003	0.003	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.003	0.022	31.063	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.030	0.025	31.624	0.009	0.009	0.000	0.000	0.000	0.000
164	B	164	HIS	0	0.034	0.017	33.937	0.006	0.006	0.000	0.000	0.000	0.000
165	B	165	MET	0	0.006	0.014	36.278	0.005	0.005	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.855	-0.935	33.146	-0.132	-0.132	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.035	-0.015	35.154	0.006	0.006	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.024	-0.004	35.881	-0.005	-0.005	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.052	-0.016	33.779	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.034	0.027	31.575	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.003	0.004	29.457	-0.013	-0.013	0.000	0.000	0.000	0.000
172	B	172	HIS	0	0.072	0.069	28.199	0.019	0.019	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.004	-0.002	31.992	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.033	-0.003	34.233	0.002	0.002	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.020	0.002	35.134	0.002	0.002	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.724	-0.837	33.576	-0.059	-0.059	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.022	-0.017	32.767	0.000	0.000	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.911	-0.942	36.108	-0.032	-0.032	0.000	0.000	0.000	0.000
179	B	179	GLY	0	-0.012	0.007	38.260	0.003	0.003	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.017	-0.041	37.860	0.002	0.002	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.054	0.017	36.952	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.064	-0.010	31.323	0.004	0.004	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.048	0.015	34.786	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.044	-0.012	36.219	0.003	0.003	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.039	-0.020	34.815	0.000	0.000	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.028	0.006	40.291	0.004	0.004	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.690	-0.794	42.077	-0.057	-0.057	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.905	0.951	43.410	0.051	0.051	0.000	0.000	0.000	0.000
189	B	189	GLN	0	0.020	0.020	44.277	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.030	-0.027	45.597	0.004	0.004	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.018	-0.014	44.872	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.022	0.016	40.977	0.002	0.002	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.001	-0.005	39.049	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.020	0.018	34.139	0.003	0.003	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.004	0.001	36.199	0.001	0.001	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.015	-0.014	33.970	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.800	-0.893	27.503	-0.142	-0.142	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.048	-0.045	28.502	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.030	-0.014	22.225	-0.013	-0.013	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.012	-0.001	21.763	0.017	0.017	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.018	-0.026	21.313	-0.022	-0.022	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.015	0.005	20.651	-0.009	-0.009	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.016	0.002	18.027	0.020	0.020	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.008	0.026	16.448	-0.037	-0.037	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.012	-0.004	16.103	-0.030	-0.030	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.017	0.019	15.037	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.000	-0.002	10.799	0.013	0.013	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.005	-0.007	11.437	-0.092	-0.092	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.010	-0.043	12.304	-0.024	-0.024	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.038	0.021	8.385	0.029	0.029	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.022	-0.016	7.478	-0.215	-0.215	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.010	0.007	8.262	-0.070	-0.070	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.037	-0.010	6.708	0.030	0.030	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.093	-0.052	2.515	-3.736	-2.067	1.221	-1.251	-1.639	-0.013
215	B	215	GLY	0	-0.056	-0.027	4.829	-0.096	-0.036	-0.001	-0.002	-0.057	0.000
216	B	216	ASP	-1	-0.851	-0.928	6.989	-0.356	-0.356	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.998	0.974	8.898	-0.022	-0.022	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.052	-0.029	12.281	0.079	0.079	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.008	-0.003	11.932	0.035	0.035	0.000	0.000	0.000	0.000
220	B	220	LEU	0	0.004	0.021	14.152	0.011	0.011	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.027	-0.011	17.659	0.014	0.014	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.957	0.978	21.295	-0.010	-0.010	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.040	-0.014	23.736	0.010	0.010	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.041	0.016	24.386	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.033	-0.003	26.294	0.000	0.000	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.002	-0.028	28.783	0.003	0.003	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.063	0.024	27.942	-0.006	-0.006	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.043	-0.023	30.198	-0.005	-0.005	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.821	-0.902	31.972	-0.037	-0.037	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.034	-0.011	23.870	-0.004	-0.004	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.047	0.014	29.193	-0.014	-0.014	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.020	0.000	30.728	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.058	-0.024	28.841	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.012	0.002	27.531	-0.006	-0.006	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.040	0.013	28.749	-0.004	-0.004	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.933	0.984	31.650	0.070	0.070	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.040	-0.027	27.743	0.003	0.003	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.009	0.005	28.424	-0.006	-0.006	0.000	0.000	0.000	0.000
239	B	239	TYR	0	-0.002	-0.012	21.886	-0.019	-0.019	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.868	-0.890	26.313	-0.085	-0.085	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.015	0.014	27.389	-0.002	-0.002	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.021	-0.007	23.669	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.048	0.000	27.580	0.009	0.009	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.002	-0.029	27.774	-0.005	-0.005	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.849	-0.916	28.159	-0.026	-0.026	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.019	0.016	24.152	0.002	0.002	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.028	-0.016	23.362	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.836	-0.910	23.729	0.001	0.001	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.066	-0.034	20.768	0.009	0.009	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.028	-0.017	18.066	0.004	0.004	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.020	0.018	19.295	0.007	0.007	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.018	-0.019	18.071	0.013	0.013	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.038	0.020	13.038	0.024	0.024	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.048	-0.010	15.920	0.010	0.010	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.016	-0.018	18.540	0.010	0.010	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.023	-0.005	11.237	-0.009	-0.009	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.056	-0.044	12.222	0.023	0.023	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.026	-0.004	14.664	0.002	0.002	0.000	0.000	0.000	0.000
259	B	259	ILE	0	0.011	0.024	15.147	-0.010	-0.010	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.031	0.043	18.618	-0.005	-0.005	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.063	0.036	20.994	-0.013	-0.013	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.006	-0.014	22.095	-0.015	-0.015	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.916	-0.961	20.794	-0.022	-0.022	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.065	0.039	14.814	-0.018	-0.018	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.076	-0.042	20.083	-0.019	-0.019	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.031	-0.009	22.968	-0.006	-0.006	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.027	0.004	19.161	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.001	0.004	19.616	-0.012	-0.012	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.860	0.933	21.341	0.066	0.066	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.840	-0.929	22.979	-0.065	-0.065	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.016	-0.003	17.518	-0.003	-0.003	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.025	0.002	21.901	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.064	-0.024	24.750	0.006	0.006	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.054	-0.038	24.486	0.012	0.012	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.014	0.024	22.522	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.034	-0.024	15.203	0.004	0.004	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.046	-0.025	19.368	0.000	0.000	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.022	0.012	20.004	0.010	0.010	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.884	0.965	13.821	0.156	0.156	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.006	-0.011	11.453	0.001	0.001	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.008	0.006	11.065	0.032	0.032	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.008	-0.004	5.895	-0.100	-0.100	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.035	-0.007	8.132	-0.163	-0.163	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.021	0.000	9.571	0.112	0.112	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.031	-0.004	12.881	0.033	0.033	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.049	-0.026	15.748	0.055	0.055	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.021	0.010	15.601	-0.058	-0.058	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.794	-0.880	13.581	-0.440	-0.440	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.732	-0.826	16.256	-0.211	-0.211	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.732	-0.856	17.258	-0.205	-0.205	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.017	-0.015	10.989	-0.022	-0.022	0.000	0.000	0.000	0.000
292	B	292	THR	0	-0.033	-0.027	15.563	0.028	0.028	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.043	-0.008	15.551	-0.013	-0.013	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.019	0.010	15.455	0.027	0.027	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.776	-0.835	13.872	-0.160	-0.160	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.018	-0.013	10.116	0.005	0.005	0.000	0.000	0.000	0.000
297	B	297	VAL	0	-0.011	0.006	10.953	0.093	0.093	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.915	0.961	12.657	-0.103	-0.103	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.033	-0.031	8.317	0.092	0.092	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.063	-0.030	5.852	0.101	0.101	0.000	0.000	0.000	0.000
301	B	301	SER	-1	-0.972	-0.954	8.433	0.601	0.601	0.000	0.000	0.000	0.000
302	B	506	HOH	0	-0.027	-0.031	23.378	0.004	0.004	0.000	0.000	0.000	0.000
303	B	508	HOH	0	-0.019	-0.030	33.205	0.000	0.000	0.000	0.000	0.000	0.000
304	B	510	HOH	0	-0.008	-0.040	15.867	-0.005	-0.005	0.000	0.000	0.000	0.000
305	B	511	HOH	0	-0.055	-0.046	29.203	0.004	0.004	0.000	0.000	0.000	0.000
306	B	514	HOH	0	0.027	-0.001	36.174	0.002	0.002	0.000	0.000	0.000	0.000
307	B	516	HOH	0	-0.027	-0.024	20.473	0.007	0.007	0.000	0.000	0.000	0.000
308	B	517	HOH	0	-0.042	-0.046	41.594	0.000	0.000	0.000	0.000	0.000	0.000
309	B	519	HOH	0	-0.049	-0.034	39.964	0.002	0.002	0.000	0.000	0.000	0.000
310	B	521	HOH	0	0.028	0.020	13.756	-0.040	-0.040	0.000	0.000	0.000	0.000
311	B	525	HOH	0	0.015	0.004	12.713	-0.026	-0.026	0.000	0.000	0.000	0.000
312	B	526	HOH	0	0.028	0.014	34.979	0.000	0.000	0.000	0.000	0.000	0.000
313	B	527	HOH	0	0.036	0.019	47.924	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	530	HOH	0	-0.065	-0.041	29.505	-0.004	-0.004	0.000	0.000	0.000	0.000
315	B	531	HOH	0	0.009	0.016	35.105	0.002	0.002	0.000	0.000	0.000	0.000
316	B	538	HOH	0	-0.001	-0.007	25.862	-0.006	-0.006	0.000	0.000	0.000	0.000
317	B	552	HOH	0	0.035	0.024	14.805	-0.041	-0.041	0.000	0.000	0.000	0.000
318	B	555	HOH	0	-0.023	-0.020	20.813	0.007	0.007	0.000	0.000	0.000	0.000
319	B	558	HOH	0	0.004	-0.006	34.328	0.001	0.001	0.000	0.000	0.000	0.000
320	B	559	HOH	0	0.046	0.029	22.357	0.001	0.001	0.000	0.000	0.000	0.000
321	B	574	HOH	0	0.029	0.012	20.138	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	582	HOH	0	-0.016	-0.024	25.559	-0.004	-0.004	0.000	0.000	0.000	0.000

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