FMO DATABASE

FMODB ID: V2LY1

Calculation Name: 6XKH-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 6XKH

Chain ID: A

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	375
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4618876.85107
FMO2-HF: Nuclear repulsion	4491416.405743
FMO2-HF: Total energy	-127460.445327
FMO2-MP2: Total energy	-127818.179854

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.
-7.031	-3.215	0.208	-2.03	-1.992	0.003

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 : -0.006 / q_NPA : 0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.021	-0.005	3.765	-3.108	-0.578	-0.019	-1.412	-1.099	0.008
4	A	4	ARG	1	0.909	0.954	6.721	1.395	1.395	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.986	0.997	10.053	0.461	0.461	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.050	-0.010	8.394	0.069	0.069	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.041	0.023	13.324	0.058	0.058	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.042	-0.031	15.500	-0.098	-0.098	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	-0.005	16.275	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.011	18.674	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.009	0.017	22.146	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.899	0.949	22.395	0.367	0.367	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.031	25.267	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.797	-0.890	24.024	-0.265	-0.265	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.068	-0.018	28.154	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.041	-0.017	30.464	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.040	0.013	30.337	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.004	33.175	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.021	0.013	36.744	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.024	-0.023	39.136	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.010	-0.014	41.979	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.039	-0.009	45.053	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.006	48.013	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.001	-0.014	48.921	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.016	0.012	43.461	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.013	0.000	40.394	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.019	38.502	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.028	-0.012	34.423	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	-0.001	36.618	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.015	-0.004	31.315	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.036	-0.019	35.074	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.007	0.001	32.189	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.829	-0.923	36.165	-0.138	-0.138	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.831	-0.893	38.774	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.030	-0.017	40.265	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	0.000	38.895	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.033	-0.026	36.743	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.016	-0.003	37.667	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.027	37.669	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.841	0.897	40.276	0.105	0.105	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.058	-0.036	39.787	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.027	0.018	42.991	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.069	-0.043	44.740	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.106	-0.032	47.551	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.022	0.014	48.498	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.029	-0.020	49.151	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.943	-0.971	50.150	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.812	-0.899	51.255	-0.069	-0.069	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.016	-0.009	44.712	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.000	0.011	49.188	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.084	-0.043	51.509	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.031	0.061	48.764	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.021	0.006	51.702	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.054	-0.021	46.150	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.947	-0.962	50.973	-0.071	-0.071	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.833	-0.916	53.211	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.021	-0.014	51.290	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.030	0.010	49.152	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.015	0.006	52.570	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.799	0.904	55.874	0.061	0.061	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.887	0.970	51.283	0.074	0.074	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.007	-0.007	54.592	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.020	-0.004	51.594	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.003	-0.005	51.039	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.031	-0.006	52.178	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.019	0.016	46.738	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.009	-0.003	46.653	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.011	41.290	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.035	-0.004	41.214	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.063	0.028	38.140	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.012	37.328	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.007	-0.022	38.060	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.027	-0.005	41.231	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.003	0.001	42.578	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.005	40.477	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.901	0.958	45.068	0.076	0.076	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.033	0.014	46.230	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.081	-0.053	48.476	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.005	49.261	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.018	-0.004	47.639	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.028	-0.002	46.596	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.027	0.035	45.646	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.020	0.012	40.745	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.048	-0.011	41.335	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.002	-0.004	40.756	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.026	38.062	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.035	-0.015	41.175	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.903	0.956	41.258	0.111	0.111	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.008	42.931	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.850	0.919	43.642	0.098	0.098	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.011	42.457	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.884	-0.947	45.699	-0.085	-0.085	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.019	-0.008	41.920	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.002	-0.009	40.451	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.019	-0.025	34.126	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	0.004	36.702	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.917	0.954	31.512	0.159	0.159	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.024	0.028	31.628	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.024	0.006	28.149	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.936	0.957	28.090	0.231	0.231	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.053	-0.022	28.523	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.949	0.962	27.408	0.266	0.266	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.022	0.000	30.150	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.038	-0.028	28.120	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.826	0.914	30.303	0.156	0.156	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.004	0.002	26.054	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.041	0.012	27.820	0.022	0.022	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.017	-0.003	27.298	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	0.005	24.358	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.074	-0.046	20.554	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.036	-0.037	18.248	0.029	0.029	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.001	0.002	21.285	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.014	19.111	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.010	0.010	21.438	0.036	0.036	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	0.008	23.588	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.036	0.035	25.683	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.033	0.002	27.960	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.006	-0.010	30.198	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.011	-0.014	34.184	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.029	0.021	35.045	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.046	-0.015	31.673	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.013	-0.040	27.290	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.056	-0.014	27.770	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.005	23.669	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.013	20.015	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.017	0.000	19.487	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.040	0.032	16.710	0.027	0.027	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.011	0.008	19.549	0.029	0.029	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.029	0.012	21.413	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.022	23.125	0.032	0.032	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.716	0.829	23.136	0.247	0.247	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.024	0.021	26.728	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.023	0.011	29.840	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.002	-0.017	31.284	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.016	-0.005	31.150	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.011	-0.005	26.878	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.974	0.985	25.377	0.213	0.213	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.037	0.027	25.443	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.037	-0.029	26.172	0.019	0.019	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.010	-0.017	27.941	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.052	0.031	31.091	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.050	0.008	34.048	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.025	0.022	36.644	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.015	0.011	32.197	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CSD	-1	-0.866	-0.929	33.569	-0.140	-0.140	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.020	-0.007	35.272	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.062	-0.023	29.736	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.007	-0.020	28.259	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.018	25.881	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.032	21.737	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.028	0.008	20.551	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.028	-0.004	19.873	0.041	0.041	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.852	-0.931	19.839	-0.410	-0.410	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.068	-0.034	19.919	0.048	0.048	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.786	-0.888	21.321	-0.287	-0.287	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.118	-0.048	24.035	0.028	0.028	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.021	0.007	24.414	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.001	-0.009	25.074	0.039	0.039	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.012	-0.007	26.172	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.007	0.002	26.414	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.028	-0.002	28.426	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.016	0.034	30.257	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.035	0.021	31.700	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.012	-0.001	33.437	0.015	0.015	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.014	0.004	36.155	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.894	-0.952	34.815	-0.139	-0.139	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.039	-0.014	35.207	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.042	0.008	37.148	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.068	-0.033	34.495	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.037	0.032	33.766	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.075	-0.018	30.346	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.024	-0.007	30.234	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.051	0.019	32.337	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.045	0.006	33.938	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.003	34.723	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.728	-0.850	32.880	-0.174	-0.174	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.025	-0.003	31.674	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.951	-0.942	34.857	-0.139	-0.139	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.024	0.003	37.340	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.015	37.735	0.016	0.016	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.027	-0.002	36.720	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.048	-0.010	30.755	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.037	0.010	35.053	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.013	0.014	36.786	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.046	-0.007	35.449	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.024	0.017	40.523	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.695	-0.810	42.139	-0.106	-0.106	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.878	0.916	43.601	0.080	0.080	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.022	0.003	44.469	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.020	-0.018	45.608	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.019	0.000	45.462	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.004	0.015	41.641	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.033	-0.001	39.695	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.016	-0.001	34.599	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.017	36.493	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.017	-0.023	34.208	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.802	-0.892	28.648	-0.195	-0.195	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.041	-0.017	29.491	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.010	-0.005	23.314	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.009	-0.002	22.507	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.002	-0.035	21.996	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.029	0.009	20.755	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.022	0.012	18.457	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.005	0.017	17.074	-0.052	-0.052	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.021	-0.015	16.857	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.017	15.138	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.028	-0.018	12.364	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.013	0.004	12.028	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.025	12.600	0.018	0.018	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.016	8.703	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	-0.004	7.677	-0.193	-0.193	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.012	-0.003	8.685	0.105	0.105	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.046	-0.017	5.822	0.145	0.145	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.094	-0.058	2.965	-2.554	-1.337	0.227	-0.613	-0.830	-0.005
215	A	215	GLY	0	-0.014	0.008	5.173	0.367	0.436	0.000	-0.005	-0.063	0.000
216	A	216	ASP	-1	-0.871	-0.926	7.868	0.209	0.209	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.988	0.971	10.447	-0.140	-0.140	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.073	-0.027	13.799	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.010	-0.002	13.074	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.018	-0.005	15.467	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.002	-0.002	19.074	0.020	0.020	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.931	0.965	22.653	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.070	-0.031	25.195	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	0.012	25.274	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.074	-0.050	26.699	0.009	0.009	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.029	0.030	29.086	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.079	0.031	28.093	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.004	-0.007	30.519	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.854	-0.934	32.385	-0.064	-0.064	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.064	-0.033	24.884	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.058	0.021	29.747	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.009	0.007	31.315	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.050	-0.019	29.237	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.026	0.011	28.365	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.032	0.015	29.616	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.908	0.966	32.989	0.063	0.063	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.038	-0.027	28.530	0.008	0.008	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.033	-0.010	29.365	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.001	0.000	22.301	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.900	-0.927	27.107	-0.164	-0.164	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.009	0.003	28.101	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	-0.006	23.804	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.016	-0.014	27.762	0.016	0.016	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.001	-0.022	27.703	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.851	-0.922	27.795	-0.213	-0.213	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.036	0.020	24.145	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.040	-0.025	23.162	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.838	-0.918	23.295	-0.179	-0.179	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.029	-0.007	20.497	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.014	17.958	-0.045	-0.045	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.022	0.023	18.825	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.032	-0.023	17.077	0.011	0.011	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.048	0.026	12.371	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.056	-0.028	15.062	0.032	0.032	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.013	-0.018	17.670	0.035	0.035	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.043	-0.016	9.568	0.010	0.010	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.043	-0.038	11.737	0.057	0.057	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.011	0.008	14.194	0.056	0.056	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.029	-0.003	15.111	0.030	0.030	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.067	0.055	18.578	-0.036	-0.036	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.072	0.034	20.689	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.016	-0.019	21.857	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.805	-0.891	21.824	-0.065	-0.065	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.007	15.174	0.019	0.019	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.029	20.274	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.010	0.001	23.321	0.007	0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.013	0.013	19.790	0.015	0.015	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.012	0.014	20.767	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.916	0.958	22.109	0.085	0.085	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.910	-0.956	24.003	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.011	-0.009	18.665	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.052	-0.024	23.266	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.103	-0.044	25.970	0.011	0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.002	0.002	25.871	0.007	0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.003	0.013	24.705	0.010	0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.014	0.005	17.219	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.074	-0.036	20.957	0.019	0.019	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.026	0.012	21.814	0.017	0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.896	0.967	17.105	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.008	0.007	14.055	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.008	0.011	12.621	0.042	0.042	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.005	0.000	7.384	-0.064	-0.064	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.007	0.004	10.317	-0.068	-0.068	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.046	-0.047	12.213	0.039	0.039	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.003	-0.019	15.521	0.029	0.029	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.055	-0.017	18.447	0.028	0.028	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.011	-0.022	18.057	-0.036	-0.036	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.822	-0.882	15.338	-0.341	-0.341	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.745	-0.840	17.522	-0.320	-0.320	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.793	-0.878	18.153	-0.334	-0.334	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.024	-0.016	12.367	-0.067	-0.067	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.002	0.023	15.992	0.035	0.035	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	-0.001	15.526	-0.094	-0.094	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.002	0.009	14.973	-0.086	-0.086	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.736	-0.853	13.960	-0.759	-0.759	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.022	-0.010	10.051	-0.235	-0.235	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.035	0.017	9.932	-0.251	-0.251	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.941	0.986	10.500	0.846	0.846	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.003	-0.002	6.722	-0.474	-0.474	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.045	-0.022	5.563	-0.930	-0.930	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.094	-0.037	6.366	0.160	0.160	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.016	0.012	8.605	0.121	0.121	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.045	-0.018	9.052	0.206	0.206	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.037	-0.015	12.619	-0.072	-0.072	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.040	-0.042	14.505	0.019	0.019	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.866	-0.920	18.469	-0.336	-0.336	0.000	0.000	0.000	0.000
307	A	509	HOH	0	0.010	0.003	31.819	0.001	0.001	0.000	0.000	0.000	0.000
308	A	516	HOH	0	-0.023	-0.025	8.986	-0.040	-0.040	0.000	0.000	0.000	0.000
309	A	520	HOH	0	-0.060	-0.055	19.370	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	521	HOH	0	0.025	0.034	43.383	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	526	HOH	0	-0.006	-0.019	28.906	0.001	0.001	0.000	0.000	0.000	0.000
312	A	534	HOH	0	0.009	0.021	28.361	0.004	0.004	0.000	0.000	0.000	0.000
313	A	535	HOH	0	-0.026	-0.031	39.344	0.001	0.001	0.000	0.000	0.000	0.000
314	A	537	HOH	0	0.024	-0.002	23.754	0.006	0.006	0.000	0.000	0.000	0.000
315	A	542	HOH	0	-0.034	-0.028	18.724	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	544	HOH	0	-0.032	-0.030	54.502	0.000	0.000	0.000	0.000	0.000	0.000
317	A	545	HOH	0	-0.041	-0.034	32.778	0.004	0.004	0.000	0.000	0.000	0.000
318	A	546	HOH	0	-0.029	-0.019	37.185	0.000	0.000	0.000	0.000	0.000	0.000
319	A	547	HOH	0	-0.060	-0.050	29.139	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	554	HOH	0	-0.003	-0.008	41.836	0.000	0.000	0.000	0.000	0.000	0.000
321	A	556	HOH	0	0.003	-0.006	11.171	-0.023	-0.023	0.000	0.000	0.000	0.000
322	A	558	HOH	0	0.002	0.009	37.958	0.001	0.001	0.000	0.000	0.000	0.000
323	A	559	HOH	0	-0.015	-0.019	17.136	0.001	0.001	0.000	0.000	0.000	0.000
324	A	561	HOH	0	-0.050	-0.031	21.497	0.008	0.008	0.000	0.000	0.000	0.000
325	A	562	HOH	0	-0.028	-0.012	36.191	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	563	HOH	0	-0.002	0.001	18.242	0.025	0.025	0.000	0.000	0.000	0.000
327	A	564	HOH	0	-0.015	-0.015	16.228	-0.028	-0.028	0.000	0.000	0.000	0.000
328	A	565	HOH	0	0.015	0.012	32.126	0.003	0.003	0.000	0.000	0.000	0.000
329	A	569	HOH	0	-0.008	-0.007	31.738	0.001	0.001	0.000	0.000	0.000	0.000
330	A	570	HOH	0	-0.030	-0.023	24.187	0.007	0.007	0.000	0.000	0.000	0.000
331	A	572	HOH	0	0.001	-0.006	32.071	0.003	0.003	0.000	0.000	0.000	0.000
332	A	574	HOH	0	-0.036	-0.029	46.282	0.002	0.002	0.000	0.000	0.000	0.000
333	A	577	HOH	0	-0.009	-0.009	38.897	0.000	0.000	0.000	0.000	0.000	0.000
334	A	578	HOH	0	-0.013	-0.016	33.744	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	583	HOH	0	0.033	0.003	36.687	0.000	0.000	0.000	0.000	0.000	0.000
336	A	584	HOH	0	-0.056	-0.042	40.281	0.002	0.002	0.000	0.000	0.000	0.000
337	A	586	HOH	0	0.016	-0.006	43.783	0.001	0.001	0.000	0.000	0.000	0.000
338	A	588	HOH	0	-0.034	-0.026	45.004	0.000	0.000	0.000	0.000	0.000	0.000
339	A	589	HOH	0	-0.007	-0.024	16.488	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	592	HOH	0	-0.015	-0.024	38.200	0.001	0.001	0.000	0.000	0.000	0.000
341	A	594	HOH	0	-0.044	-0.023	23.841	0.007	0.007	0.000	0.000	0.000	0.000
342	A	595	HOH	0	-0.002	-0.001	12.030	-0.043	-0.043	0.000	0.000	0.000	0.000
343	A	596	HOH	0	-0.023	-0.020	33.976	0.003	0.003	0.000	0.000	0.000	0.000
344	A	597	HOH	0	0.044	0.031	46.838	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	598	HOH	0	-0.005	0.007	38.502	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	599	HOH	0	-0.005	0.008	31.979	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	602	HOH	0	-0.025	-0.021	41.244	0.001	0.001	0.000	0.000	0.000	0.000
348	A	604	HOH	0	-0.001	-0.001	41.360	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	605	HOH	0	0.037	0.019	30.870	0.005	0.005	0.000	0.000	0.000	0.000
350	A	606	HOH	0	-0.009	-0.020	36.225	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	611	HOH	0	0.035	0.022	34.274	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	612	HOH	0	0.009	0.006	32.712	0.002	0.002	0.000	0.000	0.000	0.000
353	A	618	HOH	0	-0.043	-0.029	42.899	0.002	0.002	0.000	0.000	0.000	0.000
354	A	620	HOH	0	0.003	-0.006	42.334	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	621	HOH	0	-0.029	-0.018	53.777	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	623	HOH	0	0.010	0.010	25.344	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	625	HOH	0	0.036	0.020	33.106	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	632	HOH	0	-0.026	-0.014	34.262	0.003	0.003	0.000	0.000	0.000	0.000
359	A	635	HOH	0	0.028	0.017	50.810	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	636	HOH	0	0.034	0.019	25.973	0.005	0.005	0.000	0.000	0.000	0.000
361	A	637	HOH	0	-0.014	-0.011	46.362	0.001	0.001	0.000	0.000	0.000	0.000
362	A	638	HOH	0	0.001	0.000	22.815	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	640	HOH	0	0.022	0.016	25.372	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	644	HOH	0	-0.020	-0.015	13.837	-0.065	-0.065	0.000	0.000	0.000	0.000
365	A	646	HOH	0	0.022	0.014	43.480	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	650	HOH	0	-0.031	-0.018	28.813	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	652	HOH	0	0.027	0.015	33.078	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	653	HOH	0	0.040	0.018	19.746	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	667	HOH	0	0.002	0.003	18.486	0.014	0.014	0.000	0.000	0.000	0.000
370	A	682	HOH	0	-0.015	-0.007	15.582	0.012	0.012	0.000	0.000	0.000	0.000
371	A	683	HOH	0	-0.016	-0.031	38.678	0.001	0.001	0.000	0.000	0.000	0.000
372	A	688	HOH	0	-0.009	-0.016	33.671	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	702	HOH	0	0.004	0.000	34.427	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	723	HOH	0	0.046	0.053	36.592	0.001	0.001	0.000	0.000	0.000	0.000
375	A	738	HOH	0	-0.020	-0.018	32.938	0.003	0.003	0.000	0.000	0.000	0.000

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