FMO DATABASE

FMODB ID: MMYMZ

Calculation Name: 6XKH-A-Xray89

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: 2020-07-09

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:

Apendix: None

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	375
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4620313.107512
FMO2-HF: Nuclear repulsion	4492851.942804
FMO2-HF: Total energy	-127461.164708
FMO2-MP2: Total energy	-127819.063953

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.
-2.562	1.367	0.301	-2.139	-2.09	0

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 : 0.038 / q_NPA : 0.019

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	0.012	-0.007	3.765	-1.004	1.477	-0.017	-1.392	-1.073	0.007
4	A	4	ARG	1	0.921	0.960	6.704	2.557	2.557	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.942	0.983	9.999	0.833	0.833	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.041	-0.009	7.964	0.074	0.074	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.054	0.030	12.888	0.125	0.125	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.033	-0.026	15.072	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.006	-0.005	15.792	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.027	-0.017	18.330	0.029	0.029	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.016	0.021	21.863	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.840	0.908	22.467	0.251	0.251	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.037	0.030	24.835	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.788	-0.864	23.702	-0.323	-0.323	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.077	-0.021	27.869	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.035	-0.018	30.270	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.039	0.022	29.969	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.009	32.850	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.010	-0.003	36.431	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	-0.016	38.853	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.003	-0.006	41.650	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.040	-0.014	44.746	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.014	0.016	47.672	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.005	-0.015	48.649	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.015	0.012	43.153	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.026	0.012	40.184	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.030	-0.001	38.163	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.030	-0.019	34.244	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.004	36.268	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.018	-0.006	30.837	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.025	-0.018	34.657	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.019	0.009	31.720	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.781	-0.881	35.812	-0.100	-0.100	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.817	-0.887	38.441	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.021	-0.012	39.928	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	-0.001	38.316	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.046	-0.032	36.426	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.022	0.001	37.262	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.044	0.029	37.280	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.844	0.887	39.898	0.106	0.106	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.036	-0.033	39.470	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.032	0.020	42.575	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.066	-0.035	44.334	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.098	-0.034	47.135	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.007	-0.016	48.117	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.026	-0.017	48.786	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.911	-0.962	49.791	-0.085	-0.085	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.809	-0.875	50.829	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.008	-0.004	44.373	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.003	0.013	48.862	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.084	-0.042	51.290	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.043	0.058	48.473	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.026	0.016	51.416	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.050	-0.022	45.825	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.936	-0.950	50.669	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.837	-0.886	52.936	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.001	-0.007	51.326	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.029	0.009	48.696	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.011	0.007	52.213	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.767	0.865	55.533	0.067	0.067	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.840	0.940	50.672	0.085	0.085	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.008	-0.010	54.166	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.017	0.001	51.177	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.012	-0.004	50.658	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.014	-0.003	51.820	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.020	0.016	46.489	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.010	-0.002	46.509	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.034	0.023	40.989	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.019	-0.002	40.539	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.058	0.025	37.913	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.022	0.014	37.176	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.041	-0.030	37.897	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.009	0.000	41.054	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.015	0.011	42.351	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.010	-0.001	40.156	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.852	0.908	44.765	0.072	0.072	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.030	0.014	45.764	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.079	-0.051	48.087	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	-0.004	48.863	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.026	-0.010	47.289	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.021	0.003	46.424	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.023	0.034	45.349	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.002	0.018	40.610	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.042	-0.001	41.123	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.004	0.017	40.493	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.015	37.596	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.032	-0.016	40.889	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.903	0.948	40.826	0.092	0.092	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	-0.006	42.558	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.816	0.906	43.256	0.081	0.081	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.013	-0.003	42.010	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.833	-0.907	45.291	-0.079	-0.079	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.025	-0.006	41.711	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.006	-0.005	40.153	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.023	-0.025	33.823	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.003	0.004	36.381	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.921	0.961	31.208	0.170	0.170	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.011	0.023	31.257	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.023	0.001	27.823	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.886	0.911	27.781	0.115	0.115	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.081	-0.057	28.319	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.874	0.916	26.367	0.161	0.161	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.021	-0.003	30.017	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.024	-0.021	28.138	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.804	0.897	30.237	0.123	0.123	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.008	0.019	26.044	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.051	0.025	27.930	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.008	0.007	27.279	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.029	0.004	24.337	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.075	-0.034	20.768	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.019	-0.033	18.230	0.012	0.012	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.003	0.005	21.128	0.031	0.031	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.011	18.814	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.009	21.082	0.051	0.051	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.012	23.224	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.053	0.048	25.337	0.032	0.032	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.054	-0.018	27.669	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.029	0.001	29.925	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.019	-0.015	33.974	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.039	0.027	34.776	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.038	-0.013	31.546	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.032	-0.043	26.998	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.058	-0.011	27.638	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.000	23.527	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.011	-0.009	19.665	0.029	0.029	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.026	-0.011	19.173	-0.060	-0.060	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.004	-0.001	16.502	0.049	0.049	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.010	0.005	19.168	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.027	0.012	21.227	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.013	0.026	23.106	0.015	0.015	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.715	0.827	23.147	0.296	0.296	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.018	0.012	26.743	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.010	29.823	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.004	-0.005	31.274	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.008	0.004	31.119	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	-0.008	26.768	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.883	0.945	25.391	0.283	0.283	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.036	0.031	25.425	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.025	25.834	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.002	0.005	27.659	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.041	30.805	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.039	0.012	33.820	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.038	0.030	36.429	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.014	0.007	31.882	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	CSD	-1	-0.890	-0.934	33.216	-0.177	-0.177	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.037	-0.001	34.855	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.064	-0.030	29.373	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.011	-0.023	27.973	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.020	-0.017	25.529	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.030	21.272	0.028	0.028	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.031	0.009	20.578	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.025	-0.003	19.712	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.768	-0.863	19.769	-0.202	-0.202	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.029	-0.021	19.572	0.027	0.027	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.771	-0.858	21.194	-0.150	-0.150	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.065	-0.019	23.895	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.003	0.003	24.291	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.030	-0.033	24.923	0.031	0.031	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.028	0.007	26.009	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.001	26.300	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.010	0.019	28.146	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.015	0.031	30.012	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.015	0.008	31.250	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.002	0.002	33.057	0.014	0.014	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.007	0.005	35.781	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.857	-0.919	34.285	-0.218	-0.218	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.028	-0.005	35.441	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.036	0.004	37.131	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.062	-0.035	34.612	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.037	0.033	33.748	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.061	-0.003	30.262	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.053	-0.046	30.377	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.046	0.019	32.280	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.046	0.008	33.652	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.040	-0.007	34.459	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.735	-0.852	32.706	-0.147	-0.147	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.018	-0.001	31.173	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.909	-0.895	34.647	-0.099	-0.099	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.026	0.017	37.154	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.015	-0.020	37.676	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.042	0.006	36.583	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.043	-0.003	30.680	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.019	34.950	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.021	0.025	36.767	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.044	-0.003	35.306	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.037	0.022	40.498	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.687	-0.758	41.843	-0.115	-0.115	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.880	0.926	43.306	0.092	0.092	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.002	0.015	44.337	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.032	-0.024	45.351	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.013	0.000	45.444	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.006	0.027	41.350	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.035	0.000	39.678	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.008	0.000	34.573	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.021	0.019	36.482	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.016	-0.020	34.219	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.769	-0.887	28.965	-0.224	-0.224	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.014	29.420	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.009	23.204	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.003	-0.002	22.484	0.026	0.026	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.008	-0.032	21.983	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.044	0.017	20.785	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.014	0.011	18.446	0.017	0.017	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.007	0.018	17.062	-0.045	-0.045	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.022	-0.015	16.849	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.018	15.177	0.015	0.015	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.021	-0.018	12.311	0.045	0.045	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.013	0.005	12.021	-0.059	-0.059	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.026	12.597	0.024	0.024	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.014	8.698	0.094	0.094	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	-0.011	7.673	-0.091	-0.091	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.012	-0.002	8.688	0.093	0.093	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.043	-0.015	5.843	0.190	0.190	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.083	-0.048	2.888	-2.710	-1.336	0.318	-0.742	-0.949	-0.007
215	A	215	GLY	0	-0.010	0.009	5.179	-0.087	-0.013	0.000	-0.005	-0.068	0.000
216	A	216	ASP	-1	-0.861	-0.917	7.968	-0.211	-0.211	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.986	0.971	10.528	-0.256	-0.256	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.062	-0.023	13.941	0.046	0.046	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.010	-0.004	12.958	0.015	0.015	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.029	-0.007	15.372	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.011	-0.024	19.080	0.015	0.015	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.925	0.962	22.659	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.074	-0.028	25.222	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.063	0.006	25.277	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.066	-0.044	26.639	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.003	-0.015	29.084	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.075	0.030	28.109	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.010	-0.003	30.513	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.830	-0.893	32.241	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.071	-0.040	24.588	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.051	0.018	29.739	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.001	0.010	31.308	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.048	-0.019	29.339	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.027	0.010	28.349	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.032	0.013	29.609	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.901	0.967	32.931	0.082	0.082	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	-0.028	28.552	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.041	-0.021	29.356	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.011	-0.002	22.166	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.816	-0.864	27.133	-0.138	-0.138	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	-0.003	28.090	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.006	0.000	23.846	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.027	-0.004	27.751	0.017	0.017	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.007	-0.025	27.692	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.864	-0.929	27.726	-0.075	-0.075	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.037	0.017	24.146	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.024	-0.014	23.151	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.840	-0.917	23.286	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.022	0.000	20.534	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.027	-0.008	17.899	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.023	0.024	18.817	0.024	0.024	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.029	-0.024	17.219	0.034	0.034	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.044	0.027	12.376	0.050	0.050	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.054	-0.035	15.058	0.050	0.050	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.016	-0.019	17.669	0.036	0.036	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.017	9.880	-0.091	-0.091	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.041	-0.040	11.685	0.068	0.068	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.013	0.008	14.196	0.016	0.016	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.033	-0.005	15.071	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.074	0.070	18.580	-0.020	-0.020	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.067	0.031	20.633	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.005	21.853	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.797	-0.888	21.685	0.046	0.046	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.021	0.005	15.135	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.071	-0.039	20.272	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.009	0.000	23.317	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.006	0.009	19.855	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.009	0.009	20.580	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.904	0.956	22.106	0.040	0.040	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.873	-0.928	23.996	-0.037	-0.037	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	-0.007	18.625	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.053	-0.023	23.265	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.102	-0.044	25.967	0.008	0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.002	0.001	25.971	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.017	24.742	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.010	0.002	17.455	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.063	-0.025	20.991	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.030	0.015	21.829	0.014	0.014	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.859	0.948	17.147	0.095	0.095	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.014	0.000	14.211	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.004	0.011	12.682	0.044	0.044	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.011	0.001	7.292	-0.099	-0.099	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.002	0.008	10.331	-0.120	-0.120	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.029	-0.022	12.198	0.082	0.082	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.006	-0.015	15.516	0.043	0.043	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.012	18.458	0.061	0.061	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.022	18.050	-0.053	-0.053	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.806	-0.869	15.010	-0.632	-0.632	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.742	-0.825	17.510	-0.325	-0.325	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.750	-0.846	18.101	-0.378	-0.378	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.019	-0.008	12.456	-0.077	-0.077	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.022	-0.010	15.974	0.072	0.072	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.051	0.003	15.509	-0.050	-0.050	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.003	0.010	15.033	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.706	-0.802	14.079	-0.513	-0.513	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.008	0.000	10.026	-0.155	-0.155	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.053	0.028	10.168	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.926	0.997	10.940	0.807	0.807	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.008	-0.010	6.841	-0.515	-0.515	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.060	-0.032	6.065	-0.518	-0.518	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.096	-0.061	7.030	0.680	0.680	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.008	0.010	8.684	0.123	0.123	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.050	-0.021	9.206	0.035	0.035	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.031	-0.013	12.548	-0.118	-0.118	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.040	-0.035	14.204	0.026	0.026	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.823	-0.890	18.302	-0.216	-0.216	0.000	0.000	0.000	0.000
307	A	509	HOH	0	-0.004	-0.016	31.475	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	516	HOH	0	0.001	-0.014	9.478	-0.059	-0.059	0.000	0.000	0.000	0.000
309	A	520	HOH	0	-0.059	-0.049	19.556	-0.027	-0.027	0.000	0.000	0.000	0.000
310	A	521	HOH	0	-0.020	-0.023	43.265	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	526	HOH	0	-0.014	-0.027	28.563	0.005	0.005	0.000	0.000	0.000	0.000
312	A	534	HOH	0	-0.003	-0.004	27.974	0.007	0.007	0.000	0.000	0.000	0.000
313	A	535	HOH	0	-0.016	-0.033	39.336	0.000	0.000	0.000	0.000	0.000	0.000
314	A	537	HOH	0	0.030	0.016	23.605	0.000	0.000	0.000	0.000	0.000	0.000
315	A	542	HOH	0	-0.022	-0.016	18.559	-0.028	-0.028	0.000	0.000	0.000	0.000
316	A	544	HOH	0	-0.019	-0.013	53.969	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	545	HOH	0	-0.045	-0.042	32.916	0.001	0.001	0.000	0.000	0.000	0.000
318	A	546	HOH	0	-0.031	-0.025	36.904	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	547	HOH	0	-0.054	-0.049	28.909	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	554	HOH	0	-0.006	-0.008	41.720	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	556	HOH	0	-0.016	-0.012	11.061	-0.063	-0.063	0.000	0.000	0.000	0.000
322	A	558	HOH	0	-0.005	-0.001	37.664	0.001	0.001	0.000	0.000	0.000	0.000
323	A	559	HOH	0	-0.020	-0.024	17.187	0.012	0.012	0.000	0.000	0.000	0.000
324	A	561	HOH	0	-0.060	-0.050	21.330	0.011	0.011	0.000	0.000	0.000	0.000
325	A	562	HOH	0	-0.027	-0.015	36.002	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	563	HOH	0	-0.003	-0.007	18.260	0.015	0.015	0.000	0.000	0.000	0.000
327	A	564	HOH	0	-0.026	-0.035	16.226	-0.034	-0.034	0.000	0.000	0.000	0.000
328	A	565	HOH	0	-0.007	-0.011	32.032	0.003	0.003	0.000	0.000	0.000	0.000
329	A	569	HOH	0	-0.012	-0.011	30.750	0.001	0.001	0.000	0.000	0.000	0.000
330	A	570	HOH	0	-0.041	-0.046	24.282	0.006	0.006	0.000	0.000	0.000	0.000
331	A	572	HOH	0	0.009	-0.006	32.024	0.002	0.002	0.000	0.000	0.000	0.000
332	A	574	HOH	0	-0.040	-0.040	46.030	0.001	0.001	0.000	0.000	0.000	0.000
333	A	577	HOH	0	-0.023	-0.015	38.938	0.002	0.002	0.000	0.000	0.000	0.000
334	A	578	HOH	0	-0.019	-0.027	33.722	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	583	HOH	0	0.031	0.000	36.705	0.002	0.002	0.000	0.000	0.000	0.000
336	A	584	HOH	0	-0.034	-0.025	40.074	0.002	0.002	0.000	0.000	0.000	0.000
337	A	586	HOH	0	-0.011	-0.046	43.231	0.000	0.000	0.000	0.000	0.000	0.000
338	A	588	HOH	0	-0.010	-0.009	45.242	0.001	0.001	0.000	0.000	0.000	0.000
339	A	589	HOH	0	-0.020	-0.044	16.502	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	592	HOH	0	0.000	-0.018	37.927	0.002	0.002	0.000	0.000	0.000	0.000
341	A	594	HOH	0	-0.062	-0.047	23.287	0.001	0.001	0.000	0.000	0.000	0.000
342	A	595	HOH	0	-0.005	-0.009	11.836	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	596	HOH	0	-0.031	-0.032	33.766	0.002	0.002	0.000	0.000	0.000	0.000
344	A	597	HOH	0	0.024	0.012	46.640	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	598	HOH	0	-0.015	-0.013	38.941	0.000	0.000	0.000	0.000	0.000	0.000
346	A	599	HOH	0	-0.007	-0.005	32.484	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	602	HOH	0	-0.034	-0.034	40.948	0.001	0.001	0.000	0.000	0.000	0.000
348	A	604	HOH	0	0.001	-0.004	41.261	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	605	HOH	0	-0.004	-0.013	30.193	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	606	HOH	0	-0.019	-0.030	36.362	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	611	HOH	0	0.030	0.019	34.278	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	612	HOH	0	0.032	0.029	32.629	0.002	0.002	0.000	0.000	0.000	0.000
353	A	618	HOH	0	-0.042	-0.034	43.061	0.002	0.002	0.000	0.000	0.000	0.000
354	A	620	HOH	0	-0.008	-0.012	42.076	0.001	0.001	0.000	0.000	0.000	0.000
355	A	621	HOH	0	-0.032	-0.030	53.316	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	623	HOH	0	-0.003	-0.006	25.220	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	625	HOH	0	0.051	0.028	33.474	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	632	HOH	0	-0.014	-0.011	34.290	0.001	0.001	0.000	0.000	0.000	0.000
359	A	635	HOH	0	-0.006	-0.009	50.392	0.000	0.000	0.000	0.000	0.000	0.000
360	A	636	HOH	0	0.032	0.018	25.830	0.001	0.001	0.000	0.000	0.000	0.000
361	A	637	HOH	0	-0.020	-0.036	45.802	0.002	0.002	0.000	0.000	0.000	0.000
362	A	638	HOH	0	-0.001	-0.011	22.770	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	640	HOH	0	-0.005	-0.007	25.533	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	644	HOH	0	-0.016	-0.014	13.939	-0.071	-0.071	0.000	0.000	0.000	0.000
365	A	646	HOH	0	0.015	0.000	43.748	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	650	HOH	0	-0.034	-0.027	29.023	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	652	HOH	0	-0.005	-0.005	32.665	0.000	0.000	0.000	0.000	0.000	0.000
368	A	653	HOH	0	0.033	0.015	19.719	0.003	0.003	0.000	0.000	0.000	0.000
369	A	667	HOH	0	-0.008	-0.013	18.072	0.011	0.011	0.000	0.000	0.000	0.000
370	A	682	HOH	0	-0.027	-0.018	14.942	0.036	0.036	0.000	0.000	0.000	0.000
371	A	683	HOH	0	-0.027	-0.023	38.143	0.000	0.000	0.000	0.000	0.000	0.000
372	A	688	HOH	0	-0.013	0.001	33.341	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	702	HOH	0	-0.001	-0.007	33.961	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	723	HOH	0	0.025	0.029	35.747	0.001	0.001	0.000	0.000	0.000	0.000
375	A	738	HOH	0	-0.017	-0.018	32.541	0.002	0.002	0.000	0.000	0.000	0.000

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