FMO DATABASE

FMODB ID: XRY98

Calculation Name: 3TS3-A-Xray28

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3TS3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Q3G5

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	339
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3023440.453968
FMO2-HF: Nuclear repulsion	2930722.464576
FMO2-HF: Total energy	-92717.989393
FMO2-MP2: Total energy	-92986.60199

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:423:SER)

Summations of interaction energy for fragment #1(A:423: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.
-1.866	0.020000000000001	-0.011	-0.821	-1.054	0

Interaction energy analysis for fragmet #1(A:423:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.008

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	425	TYR	0	0.037	0.016	3.813	-1.382	0.255	-0.015	-0.686	-0.936	0.001
4	A	426	LEU	0	-0.022	0.012	5.542	0.060	0.060	0.000	0.000	0.000	0.000
5	A	427	PRO	0	0.037	-0.015	9.061	0.203	0.203	0.000	0.000	0.000	0.000
6	A	428	LEU	0	0.068	0.030	9.063	0.033	0.033	0.000	0.000	0.000	0.000
7	A	429	PRO	0	-0.065	-0.025	10.510	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	430	GLN	0	-0.043	-0.037	9.752	0.053	0.053	0.000	0.000	0.000	0.000
9	A	431	ALA	0	-0.019	0.037	6.200	0.145	0.145	0.000	0.000	0.000	0.000
10	A	432	ASP	-1	-0.860	-0.912	5.084	1.375	1.375	0.000	0.000	0.000	0.000
11	A	433	ASP	-1	-0.797	-0.903	6.924	-0.521	-0.521	0.000	0.000	0.000	0.000
12	A	434	GLN	0	-0.038	-0.011	7.503	-0.306	-0.306	0.000	0.000	0.000	0.000
13	A	435	TYR	0	0.021	0.032	9.188	0.112	0.112	0.000	0.000	0.000	0.000
14	A	436	THR	0	-0.005	-0.022	12.238	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	437	PRO	0	0.050	0.024	14.529	0.030	0.030	0.000	0.000	0.000	0.000
16	A	438	TYR	0	-0.016	0.015	17.832	0.028	0.028	0.000	0.000	0.000	0.000
17	A	439	PHE	0	0.019	0.012	19.050	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	440	VAL	0	-0.007	-0.020	20.163	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	441	TYR	0	-0.053	-0.039	14.494	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	442	ASN	0	-0.015	-0.019	20.284	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	443	PHE	0	0.007	-0.014	18.273	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	444	GLN	0	-0.043	-0.010	17.443	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	445	GLY	0	-0.005	0.006	18.201	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	446	GLU	-1	-0.881	-0.940	18.755	-0.129	-0.129	0.000	0.000	0.000	0.000
25	A	447	ARG	1	0.908	0.940	22.432	0.095	0.095	0.000	0.000	0.000	0.000
26	A	448	VAL	0	-0.016	-0.001	23.759	0.010	0.010	0.000	0.000	0.000	0.000
27	A	449	SER	0	0.009	0.019	25.644	0.000	0.000	0.000	0.000	0.000	0.000
28	A	450	THR	0	0.042	-0.004	25.766	0.005	0.005	0.000	0.000	0.000	0.000
29	A	451	THR	0	-0.021	-0.015	28.611	0.006	0.006	0.000	0.000	0.000	0.000
30	A	452	GLU	-1	-0.905	-0.948	31.869	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	453	THR	0	0.014	-0.002	31.057	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	454	GLY	0	-0.009	0.015	29.344	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	455	VAL	0	-0.019	0.004	25.462	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	456	PHE	0	0.016	-0.009	22.869	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	457	CYS	0	-0.030	-0.007	23.189	0.012	0.012	0.000	0.000	0.000	0.000
36	A	458	LEU	0	0.009	0.019	21.490	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	459	ALA	0	0.010	-0.002	20.479	0.010	0.010	0.000	0.000	0.000	0.000
38	A	460	ALA	0	0.022	-0.002	20.523	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	461	ILE	0	0.032	0.040	21.314	0.002	0.002	0.000	0.000	0.000	0.000
40	A	462	PRO	0	-0.004	-0.009	22.521	0.006	0.006	0.000	0.000	0.000	0.000
41	A	463	ALA	0	-0.017	0.002	23.925	0.008	0.008	0.000	0.000	0.000	0.000
42	A	464	ALA	0	0.027	0.017	25.797	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	465	THR	0	0.038	0.008	29.481	0.005	0.005	0.000	0.000	0.000	0.000
44	A	466	THR	0	0.082	0.033	31.757	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	467	SER	0	-0.047	0.016	33.647	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	468	SER	0	0.017	0.016	31.273	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	469	ARG	1	0.900	0.966	33.908	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	470	TYR	0	-0.123	-0.100	37.071	0.002	0.002	0.000	0.000	0.000	0.000
49	A	471	ASN	0	-0.005	-0.011	40.143	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	472	ASN	0	0.041	0.019	43.378	0.000	0.000	0.000	0.000	0.000	0.000
51	A	473	GLN	0	-0.036	-0.006	44.852	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	474	ILE	0	-0.011	-0.002	42.759	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	475	THR	0	0.053	0.007	45.938	0.000	0.000	0.000	0.000	0.000	0.000
54	A	476	ILE	0	-0.038	-0.026	46.839	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	477	PRO	0	0.006	0.032	41.690	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	478	SER	0	-0.005	-0.008	41.439	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	479	ILE	0	0.011	0.010	35.251	0.002	0.002	0.000	0.000	0.000	0.000
58	A	480	GLY	0	0.033	0.008	38.682	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	481	TYR	0	0.006	0.009	36.133	0.000	0.000	0.000	0.000	0.000	0.000
60	A	482	ARG	1	0.904	0.954	37.289	0.021	0.021	0.000	0.000	0.000	0.000
61	A	483	ASN	0	0.033	0.021	38.211	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	484	ALA	0	0.051	0.024	39.568	0.000	0.000	0.000	0.000	0.000	0.000
63	A	485	SER	0	-0.014	-0.001	40.477	0.000	0.000	0.000	0.000	0.000	0.000
64	A	486	GLY	0	0.006	-0.003	41.542	0.002	0.002	0.000	0.000	0.000	0.000
65	A	487	THR	0	-0.062	-0.059	42.570	0.001	0.001	0.000	0.000	0.000	0.000
66	A	488	GLY	0	-0.008	0.030	42.411	0.001	0.001	0.000	0.000	0.000	0.000
67	A	489	THR	0	-0.006	-0.006	40.530	0.001	0.001	0.000	0.000	0.000	0.000
68	A	490	LEU	0	0.005	0.016	40.417	0.001	0.001	0.000	0.000	0.000	0.000
69	A	491	PHE	0	0.010	0.015	34.350	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	492	LEU	0	0.004	-0.006	40.196	0.002	0.002	0.000	0.000	0.000	0.000
71	A	493	LEU	0	-0.027	0.004	36.981	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	494	ASP	-1	-0.788	-0.877	40.704	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	495	ALA	0	0.018	0.021	42.564	0.001	0.001	0.000	0.000	0.000	0.000
74	A	496	ALA	0	-0.012	0.001	41.912	0.000	0.000	0.000	0.000	0.000	0.000
75	A	497	SER	0	0.011	-0.003	43.866	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	498	TRP	0	0.026	0.034	39.935	0.002	0.002	0.000	0.000	0.000	0.000
77	A	499	TRP	0	0.018	0.008	38.138	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	500	ASN	0	0.010	0.018	33.427	0.006	0.006	0.000	0.000	0.000	0.000
79	A	501	ILE	0	0.023	0.021	31.152	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	502	LEU	0	-0.018	-0.011	28.035	0.005	0.005	0.000	0.000	0.000	0.000
81	A	503	ASP	-1	-0.739	-0.846	23.474	0.029	0.029	0.000	0.000	0.000	0.000
82	A	504	VAL	0	-0.014	-0.019	22.310	0.008	0.008	0.000	0.000	0.000	0.000
83	A	505	THR	0	0.005	-0.025	18.784	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	506	GLN	0	-0.019	-0.005	16.754	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	507	THR	0	-0.006	-0.012	16.497	0.004	0.004	0.000	0.000	0.000	0.000
86	A	508	GLY	0	-0.002	0.020	17.595	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	509	VAL	0	0.014	0.006	15.079	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	510	LEU	0	0.009	-0.001	17.389	0.018	0.018	0.000	0.000	0.000	0.000
89	A	511	PHE	0	-0.014	-0.007	18.108	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	512	GLY	0	0.055	0.016	20.121	0.005	0.005	0.000	0.000	0.000	0.000
91	A	513	GLN	0	0.009	0.007	21.786	0.003	0.003	0.000	0.000	0.000	0.000
92	A	514	PRO	0	-0.003	0.009	24.697	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	515	ARG	1	0.958	0.972	25.509	0.070	0.070	0.000	0.000	0.000	0.000
94	A	516	LEU	0	-0.027	0.009	22.537	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	517	GLY	0	0.025	0.037	22.106	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	518	VAL	0	-0.038	-0.004	17.449	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	519	GLY	0	0.003	0.006	17.054	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	520	VAL	0	-0.034	-0.027	13.837	0.004	0.004	0.000	0.000	0.000	0.000
99	A	521	MET	0	0.023	0.042	14.525	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	522	GLN	0	0.027	0.035	14.397	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	523	THR	0	0.037	0.040	11.389	0.042	0.042	0.000	0.000	0.000	0.000
102	A	524	MET	0	-0.020	-0.010	14.379	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	525	LYS	1	0.902	0.954	10.180	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	526	THR	0	0.055	0.032	11.218	0.009	0.009	0.000	0.000	0.000	0.000
105	A	527	LEU	0	-0.013	0.012	14.010	0.004	0.004	0.000	0.000	0.000	0.000
106	A	528	LYS	1	0.871	0.935	17.126	0.022	0.022	0.000	0.000	0.000	0.000
107	A	529	GLN	0	0.007	0.022	13.039	0.008	0.008	0.000	0.000	0.000	0.000
108	A	530	HIS	0	0.010	0.021	16.943	0.030	0.030	0.000	0.000	0.000	0.000
109	A	531	ILE	0	-0.034	0.005	21.266	0.010	0.010	0.000	0.000	0.000	0.000
110	A	532	LYS	1	0.945	0.970	23.199	0.048	0.048	0.000	0.000	0.000	0.000
111	A	533	ASP	-1	-0.741	-0.836	24.490	-0.086	-0.086	0.000	0.000	0.000	0.000
112	A	534	TYR	0	-0.036	-0.050	26.340	0.000	0.000	0.000	0.000	0.000	0.000
113	A	535	THR	0	-0.055	-0.006	28.211	0.003	0.003	0.000	0.000	0.000	0.000
114	A	536	GLU	-1	-0.740	-0.847	25.296	-0.093	-0.093	0.000	0.000	0.000	0.000
115	A	537	PRO	0	-0.012	0.007	28.752	0.005	0.005	0.000	0.000	0.000	0.000
116	A	538	ALA	0	0.016	0.012	27.892	0.006	0.006	0.000	0.000	0.000	0.000
117	A	539	ILE	0	-0.035	0.023	25.323	0.006	0.006	0.000	0.000	0.000	0.000
118	A	540	GLN	0	0.022	0.037	29.624	0.001	0.001	0.000	0.000	0.000	0.000
119	A	541	LYS	1	0.932	0.969	31.699	0.036	0.036	0.000	0.000	0.000	0.000
120	A	542	TYR	0	-0.003	-0.018	33.322	0.001	0.001	0.000	0.000	0.000	0.000
121	A	543	TYR	0	-0.007	-0.011	35.090	0.000	0.000	0.000	0.000	0.000	0.000
122	A	544	PRO	0	0.054	0.027	38.238	0.001	0.001	0.000	0.000	0.000	0.000
123	A	545	GLY	0	-0.010	0.001	40.509	0.001	0.001	0.000	0.000	0.000	0.000
124	A	546	THR	0	-0.032	-0.018	42.013	0.001	0.001	0.000	0.000	0.000	0.000
125	A	547	THR	0	-0.009	-0.004	38.944	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	548	ASN	0	-0.055	-0.019	41.644	0.002	0.002	0.000	0.000	0.000	0.000
127	A	549	LEU	0	0.045	0.007	38.436	0.000	0.000	0.000	0.000	0.000	0.000
128	A	550	ASP	-1	-0.811	-0.870	43.001	0.009	0.009	0.000	0.000	0.000	0.000
129	A	551	GLU	-1	-0.929	-0.977	42.720	0.011	0.011	0.000	0.000	0.000	0.000
130	A	552	GLN	0	0.072	0.037	42.221	0.000	0.000	0.000	0.000	0.000	0.000
131	A	553	LEU	0	-0.012	-0.012	38.068	0.002	0.002	0.000	0.000	0.000	0.000
132	A	554	LYS	1	0.886	0.958	37.920	0.001	0.001	0.000	0.000	0.000	0.000
133	A	555	GLN	0	0.020	0.028	37.691	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	556	ARG	1	0.849	0.914	35.782	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	557	LEU	0	-0.016	0.011	33.226	0.002	0.002	0.000	0.000	0.000	0.000
136	A	558	ASN	0	-0.024	-0.017	32.440	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	559	LEU	0	0.013	0.021	31.073	0.000	0.000	0.000	0.000	0.000	0.000
138	A	560	ALA	0	0.023	0.031	32.884	0.001	0.001	0.000	0.000	0.000	0.000
139	A	561	GLU	-1	-0.890	-0.967	34.073	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	562	GLY	0	-0.036	-0.020	34.059	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	563	ASP	-1	-0.714	-0.830	30.235	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	564	PRO	0	-0.026	-0.009	26.330	0.001	0.001	0.000	0.000	0.000	0.000
143	A	565	VAL	0	-0.007	-0.001	29.193	0.005	0.005	0.000	0.000	0.000	0.000
144	A	566	ILE	0	0.011	0.008	25.800	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	567	SER	0	-0.007	0.010	29.989	0.006	0.006	0.000	0.000	0.000	0.000
146	A	568	MET	0	-0.014	-0.006	26.403	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	569	GLY	0	0.023	0.015	31.373	0.003	0.003	0.000	0.000	0.000	0.000
148	A	570	ASP	-1	-0.726	-0.826	31.435	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	571	THR	0	0.022	-0.011	30.896	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	572	ASN	0	-0.068	-0.017	33.561	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	573	GLY	0	0.002	0.006	35.842	0.000	0.000	0.000	0.000	0.000	0.000
152	A	574	ARG	1	0.736	0.874	36.420	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	575	ARG	1	0.835	0.906	35.369	0.018	0.018	0.000	0.000	0.000	0.000
154	A	576	ALA	0	-0.002	0.004	32.402	0.003	0.003	0.000	0.000	0.000	0.000
155	A	577	ALA	0	0.002	0.005	31.969	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	578	LEU	0	-0.016	0.006	23.912	0.004	0.004	0.000	0.000	0.000	0.000
157	A	579	PHE	0	0.013	-0.010	28.309	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	580	TYR	0	0.007	-0.019	21.524	0.002	0.002	0.000	0.000	0.000	0.000
159	A	581	ARG	1	0.803	0.899	26.236	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	582	THR	0	-0.017	-0.039	25.982	0.004	0.004	0.000	0.000	0.000	0.000
161	A	583	SER	0	-0.027	0.002	26.340	0.003	0.003	0.000	0.000	0.000	0.000
162	A	584	ASP	-1	-0.824	-0.924	25.789	0.026	0.026	0.000	0.000	0.000	0.000
163	A	585	GLU	-1	-0.869	-0.910	20.530	0.002	0.002	0.000	0.000	0.000	0.000
164	A	586	LYS	1	0.865	0.940	21.479	-0.055	-0.055	0.000	0.000	0.000	0.000
165	A	587	TYR	0	0.021	-0.007	19.041	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	588	ILE	0	-0.016	-0.010	24.013	0.008	0.008	0.000	0.000	0.000	0.000
167	A	589	LEU	0	-0.025	-0.001	26.877	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	590	PHE	0	-0.006	-0.011	28.625	0.005	0.005	0.000	0.000	0.000	0.000
169	A	591	PHE	0	0.013	-0.006	30.510	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	592	SER	0	0.027	-0.001	34.571	0.003	0.003	0.000	0.000	0.000	0.000
171	A	593	THR	0	-0.032	-0.025	36.075	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	594	THR	0	0.027	0.000	38.636	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	595	GLU	-1	-0.890	-0.919	40.786	0.016	0.016	0.000	0.000	0.000	0.000
174	A	596	ASP	-1	-0.795	-0.867	40.136	0.028	0.028	0.000	0.000	0.000	0.000
175	A	597	PRO	0	-0.021	-0.001	35.479	0.001	0.001	0.000	0.000	0.000	0.000
176	A	598	GLY	0	0.001	-0.006	36.626	0.003	0.003	0.000	0.000	0.000	0.000
177	A	599	ALA	0	-0.038	-0.037	37.216	0.000	0.000	0.000	0.000	0.000	0.000
178	A	600	GLN	0	-0.024	-0.020	34.181	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	601	TYR	0	-0.052	-0.052	32.071	0.003	0.003	0.000	0.000	0.000	0.000
180	A	602	GLN	0	0.051	0.026	33.115	0.002	0.002	0.000	0.000	0.000	0.000
181	A	603	ASN	0	-0.043	-0.022	34.949	0.002	0.002	0.000	0.000	0.000	0.000
182	A	604	LEU	0	-0.023	0.002	31.925	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	605	LYS	1	0.923	0.970	31.756	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	606	MET	0	-0.009	-0.001	27.602	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	607	LEU	0	-0.016	0.008	29.827	0.001	0.001	0.000	0.000	0.000	0.000
186	A	608	TYR	0	0.018	0.006	23.535	0.001	0.001	0.000	0.000	0.000	0.000
187	A	609	PHE	0	-0.020	-0.011	26.740	0.002	0.002	0.000	0.000	0.000	0.000
188	A	610	TRP	0	0.025	0.007	26.018	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	611	ASN	0	0.017	0.001	27.653	0.002	0.002	0.000	0.000	0.000	0.000
190	A	612	TRP	0	0.002	-0.017	29.441	0.001	0.001	0.000	0.000	0.000	0.000
191	A	613	SER	0	0.008	0.003	33.206	0.001	0.001	0.000	0.000	0.000	0.000
192	A	614	TYR	0	-0.036	-0.039	31.897	0.005	0.005	0.000	0.000	0.000	0.000
193	A	615	SER	0	-0.032	0.002	37.277	0.002	0.002	0.000	0.000	0.000	0.000
194	A	616	ASP	-1	-0.683	-0.802	37.236	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	617	THR	0	-0.023	-0.023	39.706	0.001	0.001	0.000	0.000	0.000	0.000
196	A	618	LYS	1	0.958	0.957	39.912	0.003	0.003	0.000	0.000	0.000	0.000
197	A	619	GLN	0	-0.084	-0.042	40.177	0.001	0.001	0.000	0.000	0.000	0.000
198	A	620	GLN	0	0.091	0.057	40.327	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	621	PHE	0	-0.010	0.015	32.533	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	622	LEU	0	-0.025	-0.034	36.202	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	623	ASP	-1	-0.826	-0.868	37.566	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	624	HIS	0	-0.091	-0.049	35.588	0.000	0.000	0.000	0.000	0.000	0.000
203	A	625	LEU	0	-0.018	0.019	30.494	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	626	ARG	1	0.840	0.923	30.957	0.029	0.029	0.000	0.000	0.000	0.000
205	A	627	THR	0	-0.004	-0.012	28.667	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	628	VAL	0	0.023	0.018	28.071	0.001	0.001	0.000	0.000	0.000	0.000
207	A	629	GLN	0	-0.002	0.001	24.059	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	630	PHE	-1	-0.923	-0.953	28.293	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	2	HOH	0	-0.010	-0.011	14.791	0.011	0.011	0.000	0.000	0.000	0.000
210	A	7	HOH	0	-0.002	0.009	22.154	0.002	0.002	0.000	0.000	0.000	0.000
211	A	11	HOH	0	0.010	0.006	9.810	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	14	HOH	0	-0.024	-0.016	22.013	0.004	0.004	0.000	0.000	0.000	0.000
213	A	15	HOH	0	-0.021	-0.014	21.796	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	16	HOH	0	0.007	-0.009	35.860	0.001	0.001	0.000	0.000	0.000	0.000
215	A	19	HOH	0	0.001	0.010	39.533	0.001	0.001	0.000	0.000	0.000	0.000
216	A	22	HOH	0	-0.040	-0.041	29.180	0.001	0.001	0.000	0.000	0.000	0.000
217	A	24	HOH	0	-0.012	-0.009	21.398	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	28	HOH	0	0.012	0.009	34.440	0.000	0.000	0.000	0.000	0.000	0.000
219	A	32	HOH	0	0.053	0.042	30.540	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	36	HOH	0	-0.036	-0.030	15.983	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	38	HOH	0	-0.049	-0.052	10.322	-0.044	-0.044	0.000	0.000	0.000	0.000
222	A	39	HOH	0	0.042	0.030	22.832	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	46	HOH	0	0.013	0.003	22.029	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	48	HOH	0	-0.015	-0.019	30.602	0.002	0.002	0.000	0.000	0.000	0.000
225	A	50	HOH	0	-0.018	-0.021	39.721	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	61	HOH	0	-0.003	-0.003	32.978	0.001	0.001	0.000	0.000	0.000	0.000
227	A	66	HOH	0	-0.017	-0.016	24.142	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	71	HOH	0	-0.017	-0.027	16.671	0.010	0.010	0.000	0.000	0.000	0.000
229	A	73	HOH	0	-0.066	-0.045	31.510	0.002	0.002	0.000	0.000	0.000	0.000
230	A	76	HOH	0	-0.028	-0.028	25.506	0.002	0.002	0.000	0.000	0.000	0.000
231	A	78	HOH	0	-0.041	-0.040	34.484	0.001	0.001	0.000	0.000	0.000	0.000
232	A	86	HOH	0	0.016	0.010	24.399	0.001	0.001	0.000	0.000	0.000	0.000
233	A	89	HOH	0	-0.017	-0.009	40.680	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	101	HOH	0	-0.018	-0.016	23.204	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	105	HOH	0	-0.004	-0.006	38.165	0.000	0.000	0.000	0.000	0.000	0.000
236	A	111	HOH	0	-0.009	-0.009	43.874	0.000	0.000	0.000	0.000	0.000	0.000
237	A	112	HOH	0	0.022	0.013	28.009	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	113	HOH	0	-0.030	-0.024	17.332	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	116	HOH	0	-0.056	-0.065	14.198	0.001	0.001	0.000	0.000	0.000	0.000
240	A	127	HOH	0	0.021	0.012	29.543	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	135	HOH	0	-0.016	-0.017	36.483	0.000	0.000	0.000	0.000	0.000	0.000
242	A	136	HOH	0	-0.046	-0.025	23.079	0.001	0.001	0.000	0.000	0.000	0.000
243	A	142	HOH	0	0.028	0.019	8.803	0.038	0.038	0.000	0.000	0.000	0.000
244	A	145	HOH	0	-0.017	-0.014	31.367	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	150	HOH	0	-0.018	-0.020	44.996	0.000	0.000	0.000	0.000	0.000	0.000
246	A	164	HOH	0	-0.006	-0.019	33.825	0.001	0.001	0.000	0.000	0.000	0.000
247	A	166	HOH	0	0.047	0.029	29.040	0.001	0.001	0.000	0.000	0.000	0.000
248	A	167	HOH	0	-0.014	-0.013	21.605	0.005	0.005	0.000	0.000	0.000	0.000
249	A	169	HOH	0	0.050	0.036	31.671	0.002	0.002	0.000	0.000	0.000	0.000
250	A	174	HOH	0	-0.020	-0.019	31.859	0.001	0.001	0.000	0.000	0.000	0.000
251	A	181	HOH	0	-0.064	-0.045	6.582	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	184	HOH	0	-0.002	0.000	38.021	0.000	0.000	0.000	0.000	0.000	0.000
253	A	187	HOH	0	0.015	0.014	36.915	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	189	HOH	0	0.010	0.012	37.722	0.000	0.000	0.000	0.000	0.000	0.000
255	A	203	HOH	0	-0.002	0.002	21.399	0.003	0.003	0.000	0.000	0.000	0.000
256	A	211	HOH	0	0.037	0.021	46.175	0.001	0.001	0.000	0.000	0.000	0.000
257	A	212	HOH	0	-0.017	-0.027	44.419	0.000	0.000	0.000	0.000	0.000	0.000
258	A	218	HOH	0	0.037	0.025	42.412	0.000	0.000	0.000	0.000	0.000	0.000
259	A	223	HOH	0	0.042	0.045	22.357	0.005	0.005	0.000	0.000	0.000	0.000
260	A	233	HOH	0	0.001	-0.002	3.684	-1.220	-0.971	0.004	-0.135	-0.118	-0.001
261	A	238	HOH	0	0.016	-0.008	42.498	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	241	HOH	0	-0.011	-0.008	27.607	0.003	0.003	0.000	0.000	0.000	0.000
263	A	242	HOH	0	-0.009	-0.004	9.756	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	253	HOH	0	-0.042	-0.025	19.019	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	255	HOH	0	0.028	0.020	43.599	0.000	0.000	0.000	0.000	0.000	0.000
266	A	274	HOH	0	-0.034	-0.035	21.711	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	HOH	0	-0.037	-0.023	27.729	0.003	0.003	0.000	0.000	0.000	0.000
268	A	282	HOH	0	0.022	0.021	45.819	0.000	0.000	0.000	0.000	0.000	0.000
269	A	286	HOH	0	-0.033	-0.022	24.471	0.000	0.000	0.000	0.000	0.000	0.000
270	A	289	HOH	0	-0.043	-0.028	49.449	0.000	0.000	0.000	0.000	0.000	0.000
271	A	305	HOH	0	0.037	0.034	45.492	0.000	0.000	0.000	0.000	0.000	0.000
272	A	306	HOH	0	-0.006	-0.002	41.187	0.000	0.000	0.000	0.000	0.000	0.000
273	A	307	HOH	0	0.026	0.021	49.257	0.000	0.000	0.000	0.000	0.000	0.000
274	A	311	HOH	0	0.015	0.013	48.724	0.000	0.000	0.000	0.000	0.000	0.000
275	A	312	HOH	0	-0.023	-0.019	25.079	0.004	0.004	0.000	0.000	0.000	0.000
276	A	332	HOH	0	0.043	0.024	35.734	0.001	0.001	0.000	0.000	0.000	0.000
277	A	334	HOH	0	-0.008	0.011	30.325	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	337	HOH	0	0.000	-0.004	22.226	0.005	0.005	0.000	0.000	0.000	0.000
279	A	345	HOH	0	-0.040	-0.027	31.988	0.000	0.000	0.000	0.000	0.000	0.000
280	A	346	HOH	0	-0.070	-0.063	31.881	0.001	0.001	0.000	0.000	0.000	0.000
281	A	349	HOH	0	0.006	-0.010	39.675	0.000	0.000	0.000	0.000	0.000	0.000
282	A	355	HOH	0	-0.007	-0.017	29.089	0.001	0.001	0.000	0.000	0.000	0.000
283	A	358	HOH	0	0.044	0.022	37.760	0.000	0.000	0.000	0.000	0.000	0.000
284	A	359	HOH	0	-0.021	-0.024	25.034	0.001	0.001	0.000	0.000	0.000	0.000
285	A	363	HOH	0	-0.032	-0.038	35.282	0.001	0.001	0.000	0.000	0.000	0.000
286	A	364	HOH	0	-0.028	-0.037	39.472	0.000	0.000	0.000	0.000	0.000	0.000
287	A	365	HOH	0	-0.045	-0.033	33.976	0.001	0.001	0.000	0.000	0.000	0.000
288	A	366	HOH	0	-0.045	-0.053	42.166	0.000	0.000	0.000	0.000	0.000	0.000
289	A	368	HOH	0	0.044	0.021	47.582	0.000	0.000	0.000	0.000	0.000	0.000
290	A	393	HOH	0	-0.067	-0.069	20.684	0.003	0.003	0.000	0.000	0.000	0.000
291	A	401	HOH	0	0.010	0.013	21.274	0.006	0.006	0.000	0.000	0.000	0.000
292	A	404	HOH	0	-0.026	-0.020	23.367	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	405	HOH	0	-0.021	-0.021	37.135	0.000	0.000	0.000	0.000	0.000	0.000
294	A	408	HOH	0	0.027	0.021	29.616	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	409	HOH	0	-0.059	-0.036	31.715	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	631	HOH	0	-0.007	-0.006	46.173	0.000	0.000	0.000	0.000	0.000	0.000
297	A	633	HOH	0	0.009	0.009	30.037	0.001	0.001	0.000	0.000	0.000	0.000
298	A	634	HOH	0	-0.039	-0.024	43.546	0.001	0.001	0.000	0.000	0.000	0.000
299	A	635	HOH	0	-0.018	-0.015	7.698	0.034	0.034	0.000	0.000	0.000	0.000
300	A	638	HOH	0	-0.006	-0.003	28.960	0.000	0.000	0.000	0.000	0.000	0.000
301	A	639	HOH	0	-0.062	-0.050	25.999	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	640	HOH	0	0.024	0.006	30.531	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	643	HOH	0	-0.017	-0.015	19.133	0.006	0.006	0.000	0.000	0.000	0.000
304	A	644	HOH	0	-0.032	-0.022	11.982	0.033	0.033	0.000	0.000	0.000	0.000
305	A	647	HOH	0	-0.035	-0.022	4.869	-0.131	-0.131	0.000	0.000	0.000	0.000
306	A	648	HOH	0	-0.033	-0.019	19.404	0.005	0.005	0.000	0.000	0.000	0.000
307	A	650	HOH	0	-0.002	-0.011	37.542	0.000	0.000	0.000	0.000	0.000	0.000
308	A	651	HOH	0	-0.004	-0.013	33.216	0.000	0.000	0.000	0.000	0.000	0.000
309	A	653	HOH	0	0.035	0.021	41.958	0.001	0.001	0.000	0.000	0.000	0.000
310	A	654	HOH	0	0.033	0.030	40.896	0.001	0.001	0.000	0.000	0.000	0.000
311	A	655	HOH	0	-0.024	-0.017	40.205	0.000	0.000	0.000	0.000	0.000	0.000
312	A	656	HOH	0	-0.036	-0.038	44.745	0.000	0.000	0.000	0.000	0.000	0.000
313	A	658	HOH	0	-0.041	-0.068	34.973	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	659	HOH	0	-0.011	-0.014	37.114	0.000	0.000	0.000	0.000	0.000	0.000
315	A	663	HOH	0	0.015	0.017	43.690	0.000	0.000	0.000	0.000	0.000	0.000
316	A	665	HOH	0	0.029	0.022	37.071	0.000	0.000	0.000	0.000	0.000	0.000
317	A	668	HOH	0	-0.024	-0.016	37.780	0.001	0.001	0.000	0.000	0.000	0.000
318	A	669	HOH	0	-0.046	-0.033	43.301	0.000	0.000	0.000	0.000	0.000	0.000
319	A	674	HOH	0	-0.011	-0.010	33.462	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	675	HOH	0	-0.015	-0.017	30.637	0.000	0.000	0.000	0.000	0.000	0.000
321	A	676	HOH	0	-0.018	-0.020	31.834	0.001	0.001	0.000	0.000	0.000	0.000
322	A	679	HOH	0	-0.037	-0.027	26.692	0.002	0.002	0.000	0.000	0.000	0.000
323	A	680	HOH	0	-0.039	-0.020	31.418	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	682	HOH	0	-0.026	-0.020	26.356	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	684	HOH	0	0.028	0.009	46.911	0.000	0.000	0.000	0.000	0.000	0.000
326	A	685	HOH	0	0.002	0.002	47.681	0.001	0.001	0.000	0.000	0.000	0.000
327	A	698	HOH	0	-0.022	-0.014	15.461	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	700	HOH	0	0.024	0.007	19.064	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	701	HOH	0	0.013	0.024	21.654	0.001	0.001	0.000	0.000	0.000	0.000
330	A	702	HOH	0	-0.058	-0.031	24.468	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	705	HOH	0	-0.018	-0.016	44.748	0.000	0.000	0.000	0.000	0.000	0.000
332	A	746	HOH	0	-0.044	-0.054	35.804	0.000	0.000	0.000	0.000	0.000	0.000
333	A	747	HOH	0	-0.009	-0.003	38.284	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	748	HOH	0	0.010	0.018	36.254	0.000	0.000	0.000	0.000	0.000	0.000
335	A	749	HOH	0	-0.035	-0.019	40.947	0.000	0.000	0.000	0.000	0.000	0.000
336	A	753	HOH	0	-0.042	-0.032	33.416	0.001	0.001	0.000	0.000	0.000	0.000
337	A	755	HOH	0	-0.020	-0.010	26.937	0.001	0.001	0.000	0.000	0.000	0.000
338	A	758	HOH	0	-0.035	-0.028	35.532	0.001	0.001	0.000	0.000	0.000	0.000
339	A	769	HOH	0	0.006	-0.002	22.333	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:423:SER)