FMO DATABASE

FMODB ID: P2LZR

Calculation Name: 1RV9-A-Xray41

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RV9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K0A8

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

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	355
LigandCharge	SO4=-2,CYM=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3327782.29653
FMO2-HF: Nuclear repulsion	3228450.322044
FMO2-HF: Total energy	-99331.974486
FMO2-MP2: Total energy	-99614.188235

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:14:ACE)

Summations of interaction energy for fragment #1(A:14:ACE)

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.
0.289	1.24	-0.013	-0.443	-0.495	-0.001

Interaction energy analysis for fragmet #1(A:14:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.005

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	16	ASN	0	0.056	0.042	3.853	0.570	1.521	-0.013	-0.443	-0.495	-0.001
4	A	17	PHE	0	-0.020	0.035	6.995	0.351	0.351	0.000	0.000	0.000	0.000
5	A	18	LEU	0	0.020	0.008	7.332	-0.236	-0.236	0.000	0.000	0.000	0.000
6	A	19	THR	0	0.034	0.013	9.810	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	20	ALA	0	-0.023	-0.006	12.819	0.027	0.027	0.000	0.000	0.000	0.000
8	A	21	ASP	-1	-0.960	-0.962	14.380	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	22	TRP	0	0.019	-0.032	16.076	0.033	0.033	0.000	0.000	0.000	0.000
10	A	23	PRO	0	-0.026	0.006	19.688	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	24	ALA	0	0.076	0.051	21.027	0.009	0.009	0.000	0.000	0.000	0.000
12	A	25	PRO	0	0.014	0.018	22.164	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	26	ALA	0	0.004	-0.004	21.738	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	27	ASN	0	-0.038	-0.018	22.060	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	28	VAL	0	0.030	0.033	21.607	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	29	LYS	1	0.926	0.986	18.189	0.211	0.211	0.000	0.000	0.000	0.000
17	A	30	THR	0	0.054	0.019	16.532	0.010	0.010	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.024	-0.008	12.683	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	32	ILE	0	-0.038	-0.004	12.943	0.050	0.050	0.000	0.000	0.000	0.000
20	A	33	THR	0	-0.018	-0.020	12.069	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	34	THR	0	0.015	-0.013	8.815	0.075	0.075	0.000	0.000	0.000	0.000
22	A	35	ARG	1	0.858	0.924	11.829	0.001	0.001	0.000	0.000	0.000	0.000
23	A	36	ASN	0	-0.015	-0.001	8.238	0.067	0.067	0.000	0.000	0.000	0.000
24	A	37	GLY	0	0.018	-0.009	10.467	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	38	GLY	0	0.009	0.003	10.898	0.001	0.001	0.000	0.000	0.000	0.000
26	A	39	VAL	0	-0.074	-0.050	14.635	0.014	0.014	0.000	0.000	0.000	0.000
27	A	40	SER	0	-0.051	-0.027	17.544	0.015	0.015	0.000	0.000	0.000	0.000
28	A	41	GLN	0	-0.015	-0.029	17.837	0.008	0.008	0.000	0.000	0.000	0.000
29	A	42	GLY	0	0.004	-0.004	20.035	0.000	0.000	0.000	0.000	0.000	0.000
30	A	43	ALA	0	0.071	0.026	19.889	0.001	0.001	0.000	0.000	0.000	0.000
31	A	44	TYR	0	-0.071	-0.048	20.255	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	45	GLN	0	-0.214	-0.128	15.460	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	46	SER	0	0.178	0.075	12.450	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	47	LEU	0	-0.085	0.001	12.851	0.011	0.011	0.000	0.000	0.000	0.000
35	A	48	ASN	0	-0.018	0.006	15.372	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	49	LEU	0	0.007	0.003	17.225	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	50	GLY	0	0.079	0.045	20.678	0.005	0.005	0.000	0.000	0.000	0.000
38	A	51	THR	0	-0.007	-0.015	23.904	0.001	0.001	0.000	0.000	0.000	0.000
39	A	52	HIS	0	-0.016	0.000	25.755	0.002	0.002	0.000	0.000	0.000	0.000
40	A	53	VAL	0	0.038	0.032	23.860	0.006	0.006	0.000	0.000	0.000	0.000
41	A	54	GLY	0	0.010	0.034	27.232	0.005	0.005	0.000	0.000	0.000	0.000
42	A	55	ASP	-1	-0.685	-0.775	22.188	-0.083	-0.083	0.000	0.000	0.000	0.000
43	A	56	ASN	0	0.018	-0.007	25.094	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	57	PRO	0	0.051	0.014	25.343	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	58	GLU	-1	-0.928	-0.947	25.393	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	59	ALA	0	-0.012	-0.017	21.645	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	60	VAL	0	0.038	0.024	21.388	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	61	ARG	1	0.842	0.904	22.146	0.110	0.110	0.000	0.000	0.000	0.000
49	A	62	ARG	1	0.976	0.999	20.398	0.121	0.121	0.000	0.000	0.000	0.000
50	A	63	ASN	0	0.043	0.020	17.673	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	64	ARG	1	0.909	0.950	18.047	0.093	0.093	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.834	-0.865	20.474	-0.163	-0.163	0.000	0.000	0.000	0.000
53	A	66	ILE	0	-0.053	-0.011	14.065	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	67	VAL	0	0.037	0.012	15.759	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	68	GLN	0	0.079	0.040	17.083	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	69	GLN	0	-0.097	-0.042	17.123	0.024	0.024	0.000	0.000	0.000	0.000
57	A	70	GLN	0	-0.080	-0.032	12.361	-0.059	-0.059	0.000	0.000	0.000	0.000
58	A	71	VAL	0	-0.018	0.002	15.855	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	72	GLY	0	-0.017	-0.001	18.701	0.010	0.010	0.000	0.000	0.000	0.000
60	A	73	LEU	0	-0.042	-0.022	21.434	0.022	0.022	0.000	0.000	0.000	0.000
61	A	74	PRO	0	-0.019	0.012	23.332	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	75	VAL	0	0.047	0.007	21.235	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	76	ALA	0	0.010	0.005	24.580	0.008	0.008	0.000	0.000	0.000	0.000
64	A	77	TYR	0	-0.016	0.006	20.357	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	78	LEU	0	0.028	0.008	26.713	0.007	0.007	0.000	0.000	0.000	0.000
66	A	79	ASN	0	-0.091	-0.058	28.933	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	80	GLN	0	-0.009	-0.001	25.808	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	81	ILE	0	0.022	0.009	30.801	0.003	0.003	0.000	0.000	0.000	0.000
69	A	82	HIS	0	-0.053	-0.030	29.366	0.007	0.007	0.000	0.000	0.000	0.000
70	A	83	SER	0	-0.023	-0.014	33.094	0.004	0.004	0.000	0.000	0.000	0.000
71	A	84	THR	0	-0.008	-0.018	33.893	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	85	VAL	0	0.013	0.009	35.626	0.000	0.000	0.000	0.000	0.000	0.000
73	A	86	VAL	0	0.008	0.009	32.589	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	87	VAL	0	-0.016	-0.005	32.586	0.003	0.003	0.000	0.000	0.000	0.000
75	A	88	ASN	0	-0.028	-0.022	33.001	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	89	ALA	0	0.041	0.000	28.860	0.000	0.000	0.000	0.000	0.000	0.000
77	A	90	ALA	0	-0.005	-0.008	30.948	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	91	GLU	-1	-0.925	-0.964	32.706	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	92	ALA	0	-0.026	-0.014	31.396	0.003	0.003	0.000	0.000	0.000	0.000
80	A	93	LEU	0	0.006	0.003	28.716	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	94	GLY	0	-0.046	-0.010	32.275	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	95	GLY	0	0.000	-0.018	34.397	0.005	0.005	0.000	0.000	0.000	0.000
83	A	96	THR	0	-0.065	-0.020	31.177	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	97	PRO	0	0.023	0.033	32.797	0.004	0.004	0.000	0.000	0.000	0.000
85	A	98	ASP	-1	-0.875	-0.913	33.680	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	99	ALA	0	-0.039	-0.028	33.037	0.003	0.003	0.000	0.000	0.000	0.000
87	A	100	ASP	-1	-0.750	-0.838	30.266	-0.057	-0.057	0.000	0.000	0.000	0.000
88	A	101	ALA	0	0.069	0.029	28.998	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	102	SER	0	-0.014	0.003	28.211	0.000	0.000	0.000	0.000	0.000	0.000
90	A	103	VAL	0	0.009	0.004	29.015	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	104	ASP	-1	-0.744	-0.866	28.617	-0.102	-0.102	0.000	0.000	0.000	0.000
92	A	105	ASP	-1	-0.872	-0.914	30.139	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	106	THR	0	-0.049	-0.037	31.240	0.000	0.000	0.000	0.000	0.000	0.000
94	A	107	GLY	0	-0.004	0.002	27.624	0.000	0.000	0.000	0.000	0.000	0.000
95	A	108	LYS	1	0.862	0.932	27.923	0.084	0.084	0.000	0.000	0.000	0.000
96	A	109	VAL	0	0.006	0.006	26.981	0.000	0.000	0.000	0.000	0.000	0.000
97	A	110	ALA	0	0.003	0.026	22.324	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	111	CYS	0	-0.040	-0.002	24.410	0.011	0.011	0.000	0.000	0.000	0.000
99	A	112	ALA	0	-0.011	-0.029	22.055	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	113	VAL	0	0.001	0.031	22.339	0.013	0.013	0.000	0.000	0.000	0.000
101	A	114	MET	0	-0.069	-0.036	21.549	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	115	THR	0	-0.015	-0.007	20.357	0.006	0.006	0.000	0.000	0.000	0.000
103	A	116	ALA	0	0.002	-0.021	20.346	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	117	ASP	-1	-0.716	-0.807	21.405	0.000	0.000	0.000	0.000	0.000	0.000
105	A	118	CYS	0	-0.033	-0.001	22.751	0.005	0.005	0.000	0.000	0.000	0.000
106	A	119	LEU	0	0.052	0.028	22.424	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	120	PRO	0	-0.014	0.027	19.568	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	121	VAL	0	-0.020	-0.012	22.202	0.002	0.002	0.000	0.000	0.000	0.000
109	A	122	LEU	0	-0.027	-0.003	19.027	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	123	PHE	0	0.030	-0.006	23.364	0.010	0.010	0.000	0.000	0.000	0.000
111	A	124	CYS	0	-0.012	0.001	24.428	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	125	ASP	-1	-0.691	-0.815	26.811	-0.067	-0.067	0.000	0.000	0.000	0.000
113	A	126	ARG	1	0.838	0.877	26.820	0.046	0.046	0.000	0.000	0.000	0.000
114	A	127	ALA	0	-0.001	0.003	28.513	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	128	GLY	0	-0.023	0.011	27.756	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	129	THR	0	-0.076	-0.055	28.430	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	130	ALA	0	0.064	0.036	29.919	0.001	0.001	0.000	0.000	0.000	0.000
118	A	131	VAL	0	-0.017	-0.013	24.927	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	132	ALA	0	0.023	-0.006	26.243	0.006	0.006	0.000	0.000	0.000	0.000
120	A	133	ALA	0	-0.024	0.005	24.043	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	134	ALA	0	0.023	0.003	25.561	0.006	0.006	0.000	0.000	0.000	0.000
122	A	135	HIS	0	-0.024	-0.010	25.705	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	136	ALA	0	0.000	-0.013	26.404	0.006	0.006	0.000	0.000	0.000	0.000
124	A	137	GLY	0	0.066	0.030	27.615	0.003	0.003	0.000	0.000	0.000	0.000
125	A	138	TRP	0	0.036	-0.004	29.122	0.000	0.000	0.000	0.000	0.000	0.000
126	A	139	ARG	1	0.955	0.982	31.807	0.022	0.022	0.000	0.000	0.000	0.000
127	A	140	GLY	0	0.067	0.041	32.576	0.001	0.001	0.000	0.000	0.000	0.000
128	A	141	LEU	0	-0.047	-0.010	29.312	0.000	0.000	0.000	0.000	0.000	0.000
129	A	142	ALA	0	0.024	0.011	32.443	0.001	0.001	0.000	0.000	0.000	0.000
130	A	143	GLY	0	0.005	0.008	35.769	0.001	0.001	0.000	0.000	0.000	0.000
131	A	144	GLY	0	0.033	0.025	35.606	0.000	0.000	0.000	0.000	0.000	0.000
132	A	145	VAL	0	0.020	-0.002	30.856	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	146	LEU	0	-0.035	-0.005	28.501	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	147	GLN	0	0.087	0.048	32.094	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	148	ASN	0	0.018	0.022	35.529	0.001	0.001	0.000	0.000	0.000	0.000
136	A	149	THR	0	0.004	-0.008	29.603	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	150	ILE	0	0.010	-0.003	32.110	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	151	ALA	0	0.013	0.011	33.781	0.000	0.000	0.000	0.000	0.000	0.000
139	A	152	ALA	0	-0.031	-0.010	34.616	0.000	0.000	0.000	0.000	0.000	0.000
140	A	153	MET	0	-0.015	0.001	29.057	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	154	LYS	1	0.891	0.968	34.188	0.049	0.049	0.000	0.000	0.000	0.000
142	A	155	VAL	0	0.033	0.037	32.440	0.001	0.001	0.000	0.000	0.000	0.000
143	A	156	PRO	0	0.035	0.001	35.857	0.002	0.002	0.000	0.000	0.000	0.000
144	A	157	PRO	0	0.085	0.039	34.198	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	158	VAL	0	0.036	0.017	33.170	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	159	GLU	-1	-0.930	-0.970	32.611	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	160	MET	0	-0.064	0.000	29.970	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	161	MET	0	-0.091	-0.012	24.559	0.004	0.004	0.000	0.000	0.000	0.000
149	A	162	ALA	0	0.022	0.006	25.279	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	163	TYR	0	-0.005	-0.009	15.200	0.008	0.008	0.000	0.000	0.000	0.000
151	A	164	LEU	0	-0.006	-0.002	21.415	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	165	GLY	0	0.061	0.021	18.000	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	166	PRO	0	-0.040	-0.015	15.352	0.020	0.020	0.000	0.000	0.000	0.000
154	A	167	ALA	0	0.045	0.024	17.537	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	168	ILE	0	-0.032	0.013	20.194	0.011	0.011	0.000	0.000	0.000	0.000
156	A	169	SER	0	0.050	-0.039	21.427	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	170	ALA	0	0.026	-0.007	23.317	0.000	0.000	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.932	-0.956	24.500	0.047	0.047	0.000	0.000	0.000	0.000
159	A	172	ALA	0	-0.066	-0.022	24.157	0.001	0.001	0.000	0.000	0.000	0.000
160	A	173	PHE	0	-0.033	-0.018	26.092	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	174	GLU	-1	-0.806	-0.881	28.158	0.016	0.016	0.000	0.000	0.000	0.000
162	A	175	VAL	0	-0.057	-0.030	31.735	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	176	GLY	0	0.051	0.005	34.459	0.003	0.003	0.000	0.000	0.000	0.000
164	A	177	GLN	0	-0.002	0.003	38.235	0.001	0.001	0.000	0.000	0.000	0.000
165	A	178	ASP	-1	-0.832	-0.893	39.060	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	179	VAL	0	0.003	-0.005	33.921	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	180	PHE	0	0.010	0.007	37.337	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	181	ASP	-1	-0.835	-0.921	38.492	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	182	ALA	0	-0.027	-0.008	37.997	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	183	PHE	0	0.025	0.013	32.807	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	184	CYS	0	-0.003	0.000	38.285	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	185	THR	0	-0.018	0.020	40.594	0.001	0.001	0.000	0.000	0.000	0.000
173	A	186	PRO	0	-0.050	-0.023	41.031	0.000	0.000	0.000	0.000	0.000	0.000
174	A	187	MET	0	-0.037	-0.009	37.027	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	188	PRO	0	0.064	0.042	39.967	0.001	0.001	0.000	0.000	0.000	0.000
176	A	189	GLU	-1	-0.852	-0.937	38.241	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	190	ALA	0	0.008	-0.010	36.099	0.001	0.001	0.000	0.000	0.000	0.000
178	A	191	ALA	0	0.007	-0.003	35.948	0.001	0.001	0.000	0.000	0.000	0.000
179	A	192	THR	0	-0.096	-0.057	35.384	0.002	0.002	0.000	0.000	0.000	0.000
180	A	193	ALA	0	-0.034	-0.007	31.584	0.002	0.002	0.000	0.000	0.000	0.000
181	A	194	PHE	0	-0.018	-0.013	32.145	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.784	-0.862	32.455	0.027	0.027	0.000	0.000	0.000	0.000
183	A	196	GLY	0	-0.016	-0.002	35.125	0.000	0.000	0.000	0.000	0.000	0.000
184	A	197	ILE	0	0.039	0.019	33.751	0.002	0.002	0.000	0.000	0.000	0.000
185	A	198	GLY	0	0.000	0.001	37.200	0.001	0.001	0.000	0.000	0.000	0.000
186	A	199	SER	0	-0.035	-0.038	39.856	0.000	0.000	0.000	0.000	0.000	0.000
187	A	200	GLY	0	0.016	0.018	41.857	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	201	LYS	1	0.798	0.901	35.679	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	202	PHE	0	0.003	-0.006	35.502	0.001	0.001	0.000	0.000	0.000	0.000
190	A	203	LEU	0	0.010	0.038	29.748	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	204	ALA	0	0.000	0.001	30.744	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	205	ASP	-1	-0.696	-0.862	26.694	0.006	0.006	0.000	0.000	0.000	0.000
193	A	206	LEU	0	0.030	-0.014	25.548	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	207	TYR	0	-0.025	-0.015	19.592	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	208	ALA	0	-0.011	-0.001	25.710	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	209	LEU	0	0.034	0.022	28.901	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	210	ALA	0	0.012	0.007	27.081	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	211	ARG	1	0.837	0.918	23.277	0.006	0.006	0.000	0.000	0.000	0.000
199	A	212	LEU	0	-0.019	0.013	29.432	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	213	ILE	0	-0.005	0.007	32.308	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	214	LEU	0	0.001	-0.009	27.564	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	215	LYS	1	0.867	0.935	29.896	0.027	0.027	0.000	0.000	0.000	0.000
203	A	216	ARG	1	0.899	0.950	33.642	0.020	0.020	0.000	0.000	0.000	0.000
204	A	217	GLU	-1	-0.806	-0.872	34.824	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	218	GLY	0	-0.032	-0.009	35.604	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	219	VAL	0	-0.031	-0.013	29.248	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	220	GLY	0	0.014	0.019	31.679	0.004	0.004	0.000	0.000	0.000	0.000
208	A	221	GLY	0	-0.092	-0.051	27.731	0.004	0.004	0.000	0.000	0.000	0.000
209	A	222	VAL	0	-0.027	-0.002	24.974	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	223	TYR	0	0.039	0.002	20.619	0.007	0.007	0.000	0.000	0.000	0.000
211	A	224	GLY	0	0.051	0.035	18.343	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	225	GLY	0	-0.013	-0.014	19.230	0.012	0.012	0.000	0.000	0.000	0.000
213	A	226	THR	0	-0.032	0.013	15.232	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	227	HIS	1	0.795	0.873	11.418	0.024	0.024	0.000	0.000	0.000	0.000
215	A	228	CYM	-1	-0.806	-0.772	16.659	0.028	0.028	0.000	0.000	0.000	0.000
216	A	229	THR	0	-0.074	-0.059	17.174	0.013	0.013	0.000	0.000	0.000	0.000
217	A	230	VAL	0	0.010	0.002	18.196	0.004	0.004	0.000	0.000	0.000	0.000
218	A	231	LEU	0	0.049	0.000	17.201	0.010	0.010	0.000	0.000	0.000	0.000
219	A	232	GLU	-1	-0.807	-0.892	12.904	0.102	0.102	0.000	0.000	0.000	0.000
220	A	233	ARG	1	1.012	0.989	14.323	-0.157	-0.157	0.000	0.000	0.000	0.000
221	A	234	ASP	-1	-0.965	-0.963	10.523	0.209	0.209	0.000	0.000	0.000	0.000
222	A	235	THR	0	-0.041	-0.030	9.676	0.010	0.010	0.000	0.000	0.000	0.000
223	A	236	PHE	0	0.016	-0.003	11.302	-0.085	-0.085	0.000	0.000	0.000	0.000
224	A	237	PHE	0	0.004	0.017	14.756	0.026	0.026	0.000	0.000	0.000	0.000
225	A	238	SER	0	-0.019	-0.044	17.907	0.003	0.003	0.000	0.000	0.000	0.000
226	A	239	TYR	0	-0.002	0.014	21.011	0.005	0.005	0.000	0.000	0.000	0.000
227	A	240	ARG	1	0.921	0.956	24.637	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	241	ARG	1	0.740	0.865	17.432	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	242	ASP	-1	-0.783	-0.859	20.573	0.023	0.023	0.000	0.000	0.000	0.000
230	A	243	GLY	0	0.019	0.028	24.045	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	244	ALA	0	-0.018	-0.008	25.611	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	245	THR	0	-0.005	0.000	20.728	0.002	0.002	0.000	0.000	0.000	0.000
233	A	246	GLY	0	0.005	-0.003	19.852	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	247	ARG	1	0.810	0.897	20.330	0.071	0.071	0.000	0.000	0.000	0.000
235	A	248	MET	0	-0.006	0.041	15.777	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	249	ALA	0	-0.003	-0.022	16.865	0.023	0.023	0.000	0.000	0.000	0.000
237	A	250	SER	0	-0.026	-0.008	16.858	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	251	LEU	0	-0.024	-0.024	17.342	0.018	0.018	0.000	0.000	0.000	0.000
239	A	252	ILE	0	-0.010	-0.012	18.999	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	253	TRP	0	-0.046	-0.026	16.894	0.008	0.008	0.000	0.000	0.000	0.000
241	A	254	LEU	0	0.013	0.020	22.958	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	255	ASP	-1	-0.897	-0.968	22.132	-0.187	-0.187	0.000	0.000	0.000	0.000
243	A	256	GLY	0	0.004	-0.005	24.658	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	257	NME	0	-0.021	0.006	27.481	0.008	0.008	0.000	0.000	0.000	0.000
245	A	500	SO4	-2	-1.701	-1.810	27.741	-0.097	-0.097	0.000	0.000	0.000	0.000
246	A	501	HOH	0	0.010	-0.001	30.790	0.001	0.001	0.000	0.000	0.000	0.000
247	A	502	HOH	0	-0.011	-0.013	25.893	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	503	HOH	0	-0.002	-0.017	19.958	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	504	HOH	0	0.014	-0.003	27.123	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	505	HOH	0	-0.009	-0.015	31.044	0.001	0.001	0.000	0.000	0.000	0.000
251	A	506	HOH	0	-0.004	0.003	35.710	0.000	0.000	0.000	0.000	0.000	0.000
252	A	507	HOH	0	-0.006	-0.005	31.811	0.001	0.001	0.000	0.000	0.000	0.000
253	A	508	HOH	0	0.032	0.009	24.638	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	509	HOH	0	-0.029	-0.034	33.430	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	510	HOH	0	-0.010	-0.018	14.464	0.002	0.002	0.000	0.000	0.000	0.000
256	A	511	HOH	0	-0.029	-0.016	25.399	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	512	HOH	0	0.021	0.005	25.530	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	513	HOH	0	0.000	-0.009	17.439	0.008	0.008	0.000	0.000	0.000	0.000
259	A	514	HOH	0	-0.007	-0.014	26.430	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	515	HOH	0	-0.008	-0.015	31.989	0.001	0.001	0.000	0.000	0.000	0.000
261	A	516	HOH	0	-0.026	-0.026	25.618	0.003	0.003	0.000	0.000	0.000	0.000
262	A	517	HOH	0	-0.025	-0.040	21.060	0.003	0.003	0.000	0.000	0.000	0.000
263	A	518	HOH	0	-0.015	-0.003	36.062	0.001	0.001	0.000	0.000	0.000	0.000
264	A	519	HOH	0	-0.014	-0.025	19.609	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	520	HOH	0	0.000	-0.004	17.877	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	521	HOH	0	-0.040	-0.036	30.835	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	522	HOH	0	-0.019	-0.019	15.013	0.016	0.016	0.000	0.000	0.000	0.000
268	A	523	HOH	0	0.010	0.000	26.341	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	524	HOH	0	0.019	0.003	22.639	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	525	HOH	0	-0.041	-0.029	36.156	0.001	0.001	0.000	0.000	0.000	0.000
271	A	526	HOH	0	0.012	0.006	26.795	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	527	HOH	0	-0.050	-0.042	25.752	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	528	HOH	0	-0.038	-0.027	35.738	0.001	0.001	0.000	0.000	0.000	0.000
274	A	530	HOH	0	0.035	0.025	38.013	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	532	HOH	0	-0.013	-0.019	31.200	0.000	0.000	0.000	0.000	0.000	0.000
276	A	533	HOH	0	-0.027	-0.021	29.586	0.001	0.001	0.000	0.000	0.000	0.000
277	A	534	HOH	0	-0.004	-0.002	27.591	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	535	HOH	0	0.007	0.003	36.967	0.000	0.000	0.000	0.000	0.000	0.000
279	A	537	HOH	0	-0.029	-0.024	25.461	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	538	HOH	0	0.035	0.027	24.608	0.000	0.000	0.000	0.000	0.000	0.000
281	A	539	HOH	0	-0.032	-0.039	25.955	0.001	0.001	0.000	0.000	0.000	0.000
282	A	540	HOH	0	-0.058	-0.037	38.553	0.000	0.000	0.000	0.000	0.000	0.000
283	A	541	HOH	0	-0.025	-0.022	43.480	0.000	0.000	0.000	0.000	0.000	0.000
284	A	542	HOH	0	0.029	0.018	27.302	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	544	HOH	0	-0.065	-0.049	38.081	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	546	HOH	0	-0.077	-0.064	32.585	0.000	0.000	0.000	0.000	0.000	0.000
287	A	548	HOH	0	-0.017	-0.011	14.569	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	549	HOH	0	0.009	-0.001	27.677	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	551	HOH	0	-0.030	-0.022	32.635	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	552	HOH	0	-0.016	-0.012	41.132	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	554	HOH	0	-0.074	-0.059	20.143	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	555	HOH	0	-0.044	-0.033	27.340	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	558	HOH	0	0.015	0.000	28.095	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	559	HOH	0	-0.038	-0.017	36.018	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	560	HOH	0	0.019	0.009	24.516	0.001	0.001	0.000	0.000	0.000	0.000
296	A	561	HOH	0	-0.014	-0.018	29.747	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	562	HOH	0	-0.004	-0.002	16.419	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	563	HOH	0	-0.026	-0.034	23.719	0.003	0.003	0.000	0.000	0.000	0.000
299	A	564	HOH	0	-0.006	0.006	23.166	0.003	0.003	0.000	0.000	0.000	0.000
300	A	566	HOH	0	-0.006	-0.016	7.305	-0.051	-0.051	0.000	0.000	0.000	0.000
301	A	568	HOH	0	-0.032	-0.024	37.357	0.001	0.001	0.000	0.000	0.000	0.000
302	A	569	HOH	0	0.043	0.026	38.441	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	570	HOH	0	-0.061	-0.048	39.516	0.000	0.000	0.000	0.000	0.000	0.000
304	A	571	HOH	0	-0.035	-0.025	12.386	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	573	HOH	0	-0.023	-0.018	28.523	0.001	0.001	0.000	0.000	0.000	0.000
306	A	574	HOH	0	-0.035	-0.034	26.874	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	575	HOH	0	-0.041	-0.025	29.440	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	576	HOH	0	-0.008	-0.008	36.637	0.001	0.001	0.000	0.000	0.000	0.000
309	A	579	HOH	0	-0.006	0.002	20.827	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	582	HOH	0	-0.008	0.001	29.943	0.000	0.000	0.000	0.000	0.000	0.000
311	A	583	HOH	0	0.036	0.032	11.447	0.014	0.014	0.000	0.000	0.000	0.000
312	A	584	HOH	0	0.001	0.014	6.451	0.010	0.010	0.000	0.000	0.000	0.000
313	A	586	HOH	0	-0.006	0.001	34.246	0.001	0.001	0.000	0.000	0.000	0.000
314	A	587	HOH	0	-0.039	-0.027	26.069	0.000	0.000	0.000	0.000	0.000	0.000
315	A	589	HOH	0	0.007	-0.025	16.136	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	590	HOH	0	0.021	0.002	28.095	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	591	HOH	0	0.015	0.006	11.607	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	592	HOH	0	-0.046	-0.034	25.967	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	593	HOH	0	-0.055	-0.042	39.944	0.001	0.001	0.000	0.000	0.000	0.000
320	A	594	HOH	0	-0.019	-0.019	24.390	0.003	0.003	0.000	0.000	0.000	0.000
321	A	596	HOH	0	0.040	0.037	11.339	-0.029	-0.029	0.000	0.000	0.000	0.000
322	A	597	HOH	0	-0.025	-0.016	36.339	0.001	0.001	0.000	0.000	0.000	0.000
323	A	598	HOH	0	-0.046	-0.038	26.746	0.002	0.002	0.000	0.000	0.000	0.000
324	A	599	HOH	0	-0.010	-0.009	34.675	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	602	HOH	0	-0.012	-0.012	25.412	0.000	0.000	0.000	0.000	0.000	0.000
326	A	603	HOH	0	-0.047	-0.036	23.211	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	604	HOH	0	-0.036	-0.022	42.139	0.000	0.000	0.000	0.000	0.000	0.000
328	A	605	HOH	0	0.034	0.021	38.032	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	606	HOH	0	-0.019	-0.015	18.702	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	607	HOH	0	-0.035	-0.024	17.694	0.000	0.000	0.000	0.000	0.000	0.000
331	A	608	HOH	0	-0.041	-0.039	24.966	0.002	0.002	0.000	0.000	0.000	0.000
332	A	609	HOH	0	0.000	-0.006	33.599	0.001	0.001	0.000	0.000	0.000	0.000
333	A	613	HOH	0	0.012	0.026	16.251	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	615	HOH	0	0.008	0.017	29.109	0.000	0.000	0.000	0.000	0.000	0.000
335	A	617	HOH	0	-0.025	-0.018	37.921	0.001	0.001	0.000	0.000	0.000	0.000
336	A	618	HOH	0	-0.028	-0.024	14.899	0.014	0.014	0.000	0.000	0.000	0.000
337	A	620	HOH	0	0.001	-0.018	17.761	0.001	0.001	0.000	0.000	0.000	0.000
338	A	622	HOH	0	-0.031	-0.016	26.712	0.003	0.003	0.000	0.000	0.000	0.000
339	A	623	HOH	0	-0.047	-0.038	40.451	0.000	0.000	0.000	0.000	0.000	0.000
340	A	625	HOH	0	-0.033	-0.043	43.386	0.000	0.000	0.000	0.000	0.000	0.000
341	A	626	HOH	0	-0.022	-0.015	37.786	0.001	0.001	0.000	0.000	0.000	0.000
342	A	627	HOH	0	-0.033	-0.019	41.433	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	628	HOH	0	-0.023	-0.016	29.630	0.002	0.002	0.000	0.000	0.000	0.000
344	A	634	HOH	0	-0.023	-0.013	31.809	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	635	HOH	0	-0.012	-0.010	25.312	0.003	0.003	0.000	0.000	0.000	0.000
346	A	636	HOH	0	0.022	0.014	36.788	0.000	0.000	0.000	0.000	0.000	0.000
347	A	641	HOH	0	-0.044	-0.031	29.575	0.000	0.000	0.000	0.000	0.000	0.000
348	A	642	HOH	0	-0.048	-0.031	39.707	0.000	0.000	0.000	0.000	0.000	0.000
349	A	643	HOH	0	-0.033	-0.022	35.043	0.000	0.000	0.000	0.000	0.000	0.000
350	A	644	HOH	0	-0.035	-0.026	26.878	0.000	0.000	0.000	0.000	0.000	0.000
351	A	646	HOH	0	-0.025	-0.028	38.941	0.001	0.001	0.000	0.000	0.000	0.000
352	A	647	HOH	0	-0.033	-0.031	36.816	0.002	0.002	0.000	0.000	0.000	0.000
353	A	648	HOH	0	0.009	-0.018	10.420	0.032	0.032	0.000	0.000	0.000	0.000
354	A	650	HOH	0	-0.043	-0.020	45.179	0.000	0.000	0.000	0.000	0.000	0.000
355	A	652	HOH	0	0.062	0.053	22.688	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ACE)