FMO DATABASE

FMODB ID: P891Y

Calculation Name: 3EXV-A-Xray26

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EXV

Chain ID: A

ChEMBL ID:

UniProt ID: P35774

Base Structure: X-ray

Registration Date: 2018-07-26

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	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2687792.027538
FMO2-HF: Nuclear repulsion	2599053.815447
FMO2-HF: Total energy	-88738.212091
FMO2-MP2: Total energy	-88989.979431

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:128:ACE)

Summations of interaction energy for fragment #1(A:128: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.
1.929	3.409	-0.013	-0.695	-0.772	-0.001

Interaction energy analysis for fragmet #1(A:128:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.011

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	130	ASN	0	0.059	0.048	3.838	0.066	1.423	-0.012	-0.681	-0.664	-0.001
4	A	131	ILE	0	0.031	0.015	4.341	0.089	0.212	-0.001	-0.014	-0.108	0.000
5	A	132	ASN	0	0.014	0.006	6.465	0.423	0.423	0.000	0.000	0.000	0.000
6	A	133	THR	0	-0.009	-0.011	8.325	0.139	0.139	0.000	0.000	0.000	0.000
7	A	134	LEU	0	-0.055	-0.003	10.824	0.070	0.070	0.000	0.000	0.000	0.000
8	A	135	TRP	0	-0.033	-0.027	13.644	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	136	THR	0	0.031	0.024	16.120	0.020	0.020	0.000	0.000	0.000	0.000
10	A	137	GLY	0	-0.037	0.013	16.646	0.026	0.026	0.000	0.000	0.000	0.000
11	A	138	VAL	0	0.009	-0.003	17.127	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	139	ASN	0	0.004	0.000	19.675	0.015	0.015	0.000	0.000	0.000	0.000
13	A	140	PRO	0	0.061	0.044	22.346	0.009	0.009	0.000	0.000	0.000	0.000
14	A	141	THR	0	0.045	0.023	24.011	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	142	GLU	-1	-0.848	-0.881	27.110	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	143	ALA	0	-0.017	-0.008	27.567	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	144	ASN	0	-0.007	-0.003	23.510	0.005	0.005	0.000	0.000	0.000	0.000
18	A	145	CYS	0	-0.026	-0.015	27.330	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	146	GLN	0	0.018	0.033	29.263	0.003	0.003	0.000	0.000	0.000	0.000
20	A	147	ILE	0	0.005	-0.003	30.524	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	148	MET	0	-0.020	0.036	33.375	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	149	ASN	0	0.040	0.000	37.041	0.001	0.001	0.000	0.000	0.000	0.000
23	A	150	SER	0	-0.014	0.001	38.829	0.002	0.002	0.000	0.000	0.000	0.000
24	A	151	SER	0	-0.015	0.002	36.927	0.002	0.002	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.886	-0.939	39.611	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	153	SER	0	-0.031	-0.015	35.679	0.003	0.003	0.000	0.000	0.000	0.000
27	A	154	ASN	0	-0.002	0.013	29.856	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	155	ASP	-1	-0.741	-0.875	33.197	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	156	CYS	0	-0.017	-0.001	30.976	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	157	LYS	1	0.859	0.911	26.184	0.033	0.033	0.000	0.000	0.000	0.000
31	A	158	LEU	0	0.009	-0.001	24.536	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	159	ILE	0	-0.043	-0.008	20.934	0.001	0.001	0.000	0.000	0.000	0.000
33	A	160	LEU	0	0.046	0.005	19.882	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	161	THR	0	-0.023	-0.030	15.029	0.000	0.000	0.000	0.000	0.000	0.000
35	A	162	LEU	0	0.005	0.016	15.848	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	163	VAL	0	0.028	0.008	11.392	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	164	LYS	1	0.838	0.940	10.884	0.408	0.408	0.000	0.000	0.000	0.000
38	A	165	THR	0	0.002	-0.005	12.107	-0.124	-0.124	0.000	0.000	0.000	0.000
39	A	166	GLY	0	0.033	0.023	13.927	0.065	0.065	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.016	0.001	15.820	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	168	LEU	0	0.007	0.008	17.928	0.031	0.031	0.000	0.000	0.000	0.000
42	A	169	VAL	0	-0.005	0.010	16.154	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	170	THR	0	-0.038	-0.024	16.516	0.046	0.046	0.000	0.000	0.000	0.000
44	A	171	ALA	0	-0.010	-0.009	17.469	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	172	PHE	0	0.010	0.014	18.983	0.014	0.014	0.000	0.000	0.000	0.000
46	A	173	VAL	0	0.016	-0.003	20.949	0.004	0.004	0.000	0.000	0.000	0.000
47	A	174	TYR	0	-0.037	-0.021	22.300	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	175	VAL	0	0.027	0.019	26.129	0.001	0.001	0.000	0.000	0.000	0.000
49	A	176	ILE	0	0.007	-0.001	25.968	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	177	GLY	0	0.025	0.010	29.835	0.003	0.003	0.000	0.000	0.000	0.000
51	A	178	VAL	0	-0.023	0.002	31.420	0.001	0.001	0.000	0.000	0.000	0.000
52	A	179	SER	0	0.018	0.018	34.342	0.002	0.002	0.000	0.000	0.000	0.000
53	A	180	ASN	0	0.024	-0.016	37.593	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	181	ASN	0	0.021	0.007	40.765	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	182	PHE	0	0.063	0.043	33.629	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	183	ASN	0	0.068	0.024	36.319	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	184	MET	0	-0.013	0.000	38.735	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	185	LEU	0	0.020	0.017	38.251	0.000	0.000	0.000	0.000	0.000	0.000
59	A	186	THR	0	0.001	0.002	38.869	0.000	0.000	0.000	0.000	0.000	0.000
60	A	187	THR	0	-0.043	-0.020	41.509	0.000	0.000	0.000	0.000	0.000	0.000
61	A	188	HIS	0	-0.046	-0.016	44.050	0.002	0.002	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.936	0.971	44.595	0.028	0.028	0.000	0.000	0.000	0.000
63	A	190	ASN	0	-0.075	-0.035	44.464	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	191	ILE	0	0.001	0.019	39.012	0.002	0.002	0.000	0.000	0.000	0.000
65	A	192	ASN	0	-0.034	-0.038	38.625	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	193	PHE	0	0.014	0.012	32.560	0.003	0.003	0.000	0.000	0.000	0.000
67	A	194	THR	0	0.032	0.011	32.550	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	195	ALA	0	0.013	0.035	28.324	0.005	0.005	0.000	0.000	0.000	0.000
69	A	196	GLU	-1	-0.788	-0.883	29.448	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	197	LEU	0	-0.020	-0.008	23.614	0.004	0.004	0.000	0.000	0.000	0.000
71	A	198	PHE	0	0.020	-0.001	26.920	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	199	PHE	0	0.010	0.000	20.933	0.001	0.001	0.000	0.000	0.000	0.000
73	A	200	ASP	-1	-0.701	-0.823	23.157	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	201	SER	0	0.040	0.015	23.759	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	202	THR	0	-0.059	-0.038	20.157	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	203	GLY	0	0.046	0.007	19.103	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	204	ASN	0	-0.020	-0.007	19.215	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	205	LEU	0	-0.012	0.003	21.024	0.000	0.000	0.000	0.000	0.000	0.000
79	A	206	LEU	0	0.057	0.027	23.215	0.010	0.010	0.000	0.000	0.000	0.000
80	A	207	THR	0	0.012	0.004	25.262	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	208	ARG	1	0.943	0.967	27.757	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	209	LEU	0	0.026	0.026	30.443	0.001	0.001	0.000	0.000	0.000	0.000
83	A	210	SER	0	0.017	0.022	27.784	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	211	SER	0	0.049	0.014	29.623	0.003	0.003	0.000	0.000	0.000	0.000
85	A	212	LEU	0	-0.030	0.000	22.336	0.003	0.003	0.000	0.000	0.000	0.000
86	A	213	LYS	1	0.880	0.940	26.917	0.025	0.025	0.000	0.000	0.000	0.000
87	A	214	THR	0	0.003	0.000	22.720	0.008	0.008	0.000	0.000	0.000	0.000
88	A	215	PRO	0	0.031	0.016	20.374	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	216	LEU	0	0.026	0.031	16.976	0.005	0.005	0.000	0.000	0.000	0.000
90	A	217	ASN	0	0.042	0.013	13.374	0.028	0.028	0.000	0.000	0.000	0.000
91	A	218	HIS	1	0.821	0.901	8.944	0.098	0.098	0.000	0.000	0.000	0.000
92	A	219	LYS	1	0.877	0.945	8.759	0.341	0.341	0.000	0.000	0.000	0.000
93	A	220	SER	0	-0.009	-0.005	9.026	0.112	0.112	0.000	0.000	0.000	0.000
94	A	221	GLY	0	0.061	0.031	10.274	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	222	GLN	0	-0.009	-0.008	12.233	-0.067	-0.067	0.000	0.000	0.000	0.000
96	A	223	ASN	0	0.055	0.038	14.415	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	224	MET	0	-0.027	0.001	13.856	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	225	ALA	0	-0.035	-0.018	10.930	0.032	0.032	0.000	0.000	0.000	0.000
99	A	226	THR	0	-0.032	-0.026	13.022	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	227	GLY	0	0.050	0.011	13.921	0.035	0.035	0.000	0.000	0.000	0.000
101	A	228	ALA	0	0.023	0.030	13.491	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	229	ILE	0	-0.029	0.003	12.821	0.020	0.020	0.000	0.000	0.000	0.000
103	A	230	THR	0	0.001	-0.061	13.832	0.017	0.017	0.000	0.000	0.000	0.000
104	A	231	ASN	0	0.045	0.042	9.310	0.078	0.078	0.000	0.000	0.000	0.000
105	A	232	ALA	0	-0.045	0.016	12.941	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	233	LYS	1	0.944	0.978	15.360	0.053	0.053	0.000	0.000	0.000	0.000
107	A	234	GLY	0	0.032	0.032	15.060	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	235	PHE	0	-0.079	-0.066	10.696	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	236	MET	0	-0.039	0.022	16.499	0.011	0.011	0.000	0.000	0.000	0.000
110	A	237	PRO	0	0.011	0.014	20.234	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	238	SER	0	0.054	0.029	23.080	0.017	0.017	0.000	0.000	0.000	0.000
112	A	239	THR	0	-0.025	-0.018	24.239	0.006	0.006	0.000	0.000	0.000	0.000
113	A	240	THR	0	-0.011	0.010	26.694	0.010	0.010	0.000	0.000	0.000	0.000
114	A	241	ALA	0	-0.014	-0.012	26.458	0.004	0.004	0.000	0.000	0.000	0.000
115	A	242	TYR	0	-0.067	-0.039	24.649	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	243	PRO	0	0.037	0.044	29.441	0.002	0.002	0.000	0.000	0.000	0.000
117	A	244	PHE	0	0.050	0.008	28.872	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	245	ASN	0	-0.035	-0.004	33.749	0.002	0.002	0.000	0.000	0.000	0.000
119	A	246	ASP	-1	-0.721	-0.814	36.420	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	247	ASN	0	0.043	0.003	38.120	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	248	SER	0	-0.081	-0.049	40.110	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	249	ARG	1	0.858	0.938	31.458	0.070	0.070	0.000	0.000	0.000	0.000
123	A	250	GLU	-1	-0.838	-0.900	35.778	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	251	LYS	1	0.943	0.958	35.848	0.049	0.049	0.000	0.000	0.000	0.000
125	A	252	GLU	-1	-0.763	-0.845	32.362	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	253	ASN	0	-0.031	-0.021	31.166	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	254	TYR	0	-0.015	0.018	31.196	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	255	ILE	0	0.012	0.023	26.450	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	256	TYR	0	0.015	0.001	30.676	0.005	0.005	0.000	0.000	0.000	0.000
130	A	257	GLY	0	0.025	0.018	31.001	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	258	THR	0	0.001	0.019	31.761	0.006	0.006	0.000	0.000	0.000	0.000
132	A	259	CYS	0	-0.075	-0.004	30.092	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	260	TYR	0	0.063	0.025	31.803	0.003	0.003	0.000	0.000	0.000	0.000
134	A	261	TYR	0	-0.053	-0.020	32.795	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	262	THR	0	-0.062	-0.051	33.421	0.001	0.001	0.000	0.000	0.000	0.000
136	A	263	ALA	0	0.025	0.018	36.034	0.002	0.002	0.000	0.000	0.000	0.000
137	A	264	SER	0	-0.043	-0.032	39.447	0.000	0.000	0.000	0.000	0.000	0.000
138	A	265	ASP	-1	-0.748	-0.823	41.500	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	266	ARG	1	0.872	0.926	37.826	0.037	0.037	0.000	0.000	0.000	0.000
140	A	267	THR	0	-0.042	0.002	38.734	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	268	ALA	0	-0.009	-0.010	36.001	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	269	PHE	0	0.048	0.019	37.645	0.000	0.000	0.000	0.000	0.000	0.000
143	A	270	PRO	0	-0.012	0.000	36.703	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	271	ILE	0	-0.020	-0.011	34.406	0.004	0.004	0.000	0.000	0.000	0.000
145	A	272	ASP	-1	-0.805	-0.894	34.725	-0.063	-0.063	0.000	0.000	0.000	0.000
146	A	273	ILE	0	-0.042	-0.025	28.637	0.002	0.002	0.000	0.000	0.000	0.000
147	A	274	SER	0	-0.026	-0.006	32.876	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	275	VAL	0	0.010	-0.005	26.754	0.002	0.002	0.000	0.000	0.000	0.000
149	A	276	MET	0	0.016	0.031	30.171	0.001	0.001	0.000	0.000	0.000	0.000
150	A	277	LEU	0	-0.013	0.002	25.355	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	278	ASN	0	-0.010	-0.027	26.372	0.006	0.006	0.000	0.000	0.000	0.000
152	A	279	ARG	1	0.908	0.987	29.706	0.054	0.054	0.000	0.000	0.000	0.000
153	A	280	ARG	1	0.901	0.948	33.266	0.046	0.046	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.052	0.020	32.752	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	282	ILE	0	-0.074	-0.018	33.287	0.002	0.002	0.000	0.000	0.000	0.000
156	A	283	ASN	0	0.013	-0.017	33.383	0.001	0.001	0.000	0.000	0.000	0.000
157	A	284	ASP	-1	-0.859	-0.933	33.523	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	285	GLU	-1	-0.999	-0.983	29.526	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	286	THR	0	-0.034	-0.026	28.879	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	287	SER	0	0.003	0.018	26.004	0.000	0.000	0.000	0.000	0.000	0.000
161	A	288	TYR	0	-0.033	-0.028	23.216	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	289	CYS	0	-0.067	-0.021	26.272	0.007	0.007	0.000	0.000	0.000	0.000
163	A	290	ILE	0	0.022	0.023	22.243	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	291	ARG	1	0.802	0.911	26.782	0.057	0.057	0.000	0.000	0.000	0.000
165	A	292	ILE	0	0.013	0.016	25.211	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	293	THR	0	0.016	-0.001	29.833	0.004	0.004	0.000	0.000	0.000	0.000
167	A	294	TRP	0	0.022	0.005	27.914	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	295	SER	0	-0.035	-0.036	34.342	0.005	0.005	0.000	0.000	0.000	0.000
169	A	296	TRP	0	-0.003	0.001	37.103	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	297	ASN	0	0.050	0.024	40.741	0.005	0.005	0.000	0.000	0.000	0.000
171	A	298	THR	0	-0.025	-0.011	43.226	0.000	0.000	0.000	0.000	0.000	0.000
172	A	299	GLY	0	-0.005	-0.012	46.029	0.002	0.002	0.000	0.000	0.000	0.000
173	A	300	ASP	-1	-0.899	-0.956	47.684	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	301	ALA	0	-0.040	-0.004	45.246	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	302	PRO	0	-0.027	0.006	40.920	0.001	0.001	0.000	0.000	0.000	0.000
176	A	303	GLU	-1	-0.711	-0.790	41.371	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	304	VAL	0	0.055	0.033	44.763	0.001	0.001	0.000	0.000	0.000	0.000
178	A	305	GLN	0	0.019	-0.010	46.388	0.000	0.000	0.000	0.000	0.000	0.000
179	A	306	THR	0	-0.032	-0.021	46.945	0.000	0.000	0.000	0.000	0.000	0.000
180	A	307	SER	0	0.005	-0.003	45.026	0.001	0.001	0.000	0.000	0.000	0.000
181	A	308	ALA	0	-0.007	0.007	42.324	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	309	THR	0	-0.010	-0.015	38.832	0.001	0.001	0.000	0.000	0.000	0.000
183	A	310	THR	0	-0.022	-0.005	33.463	0.002	0.002	0.000	0.000	0.000	0.000
184	A	311	LEU	0	0.002	0.021	34.763	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	312	VAL	0	0.004	0.002	29.719	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	313	THR	0	0.017	0.025	29.304	0.002	0.002	0.000	0.000	0.000	0.000
187	A	314	SER	0	0.027	0.000	28.719	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	315	PRO	0	-0.015	-0.008	23.626	0.000	0.000	0.000	0.000	0.000	0.000
189	A	316	PHE	0	0.025	0.037	25.747	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	317	THR	0	-0.010	-0.024	21.132	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	318	PHE	0	-0.016	0.006	23.026	0.010	0.010	0.000	0.000	0.000	0.000
192	A	319	TYR	0	0.018	-0.003	19.763	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.023	-0.023	19.562	0.021	0.021	0.000	0.000	0.000	0.000
194	A	321	ILE	0	0.027	0.008	21.125	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	322	ARG	1	0.840	0.929	14.706	0.304	0.304	0.000	0.000	0.000	0.000
196	A	323	GLU	-1	-0.757	-0.855	20.042	-0.089	-0.089	0.000	0.000	0.000	0.000
197	A	324	ASP	-1	-0.875	-0.912	17.961	-0.190	-0.190	0.000	0.000	0.000	0.000
198	A	325	ASP	-2	-1.741	-1.892	13.819	-0.263	-0.263	0.000	0.000	0.000	0.000
199	A	1	HOH	0	-0.028	-0.026	30.429	0.002	0.002	0.000	0.000	0.000	0.000
200	A	2	HOH	0	0.015	-0.006	27.538	0.004	0.004	0.000	0.000	0.000	0.000
201	A	4	HOH	0	0.007	0.011	35.299	0.001	0.001	0.000	0.000	0.000	0.000
202	A	5	HOH	0	0.013	0.003	22.374	0.003	0.003	0.000	0.000	0.000	0.000
203	A	6	HOH	0	-0.027	-0.019	21.328	0.002	0.002	0.000	0.000	0.000	0.000
204	A	7	HOH	0	0.012	-0.009	39.507	0.001	0.001	0.000	0.000	0.000	0.000
205	A	8	HOH	0	0.012	0.008	41.586	0.000	0.000	0.000	0.000	0.000	0.000
206	A	9	HOH	0	-0.023	-0.018	35.624	0.000	0.000	0.000	0.000	0.000	0.000
207	A	10	HOH	0	0.051	0.036	24.010	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	11	HOH	0	0.011	-0.004	26.795	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	13	HOH	0	0.037	0.020	49.147	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	14	HOH	0	-0.020	-0.015	40.817	0.000	0.000	0.000	0.000	0.000	0.000
211	A	15	HOH	0	-0.041	-0.027	35.695	0.000	0.000	0.000	0.000	0.000	0.000
212	A	16	HOH	0	0.003	-0.018	35.418	0.000	0.000	0.000	0.000	0.000	0.000
213	A	17	HOH	0	-0.061	-0.044	39.729	0.001	0.001	0.000	0.000	0.000	0.000
214	A	18	HOH	0	-0.020	-0.030	19.200	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	19	HOH	0	-0.021	-0.014	29.096	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	20	HOH	0	-0.041	-0.035	16.255	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	21	HOH	0	-0.015	-0.024	30.993	0.000	0.000	0.000	0.000	0.000	0.000
218	A	22	HOH	0	0.030	0.033	28.110	0.004	0.004	0.000	0.000	0.000	0.000
219	A	23	HOH	0	-0.015	-0.022	30.044	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	24	HOH	0	-0.041	-0.032	47.700	0.001	0.001	0.000	0.000	0.000	0.000
221	A	25	HOH	0	0.010	-0.014	36.081	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	27	HOH	0	-0.014	-0.010	24.779	0.000	0.000	0.000	0.000	0.000	0.000
223	A	28	HOH	0	0.001	-0.008	18.259	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	29	HOH	0	0.006	-0.008	19.890	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	30	HOH	0	-0.076	-0.062	33.039	0.000	0.000	0.000	0.000	0.000	0.000
226	A	31	HOH	0	-0.005	-0.004	34.203	0.000	0.000	0.000	0.000	0.000	0.000
227	A	32	HOH	0	-0.043	-0.028	48.152	0.000	0.000	0.000	0.000	0.000	0.000
228	A	33	HOH	0	-0.044	-0.032	8.199	0.113	0.113	0.000	0.000	0.000	0.000
229	A	34	HOH	0	0.002	-0.004	32.342	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	35	HOH	0	-0.055	-0.040	38.283	0.000	0.000	0.000	0.000	0.000	0.000
231	A	37	HOH	0	-0.034	-0.033	42.946	0.001	0.001	0.000	0.000	0.000	0.000
232	A	38	HOH	0	-0.014	-0.015	28.070	0.000	0.000	0.000	0.000	0.000	0.000
233	A	39	HOH	0	-0.030	-0.043	34.102	0.001	0.001	0.000	0.000	0.000	0.000
234	A	40	HOH	0	-0.007	-0.005	7.492	0.167	0.167	0.000	0.000	0.000	0.000
235	A	41	HOH	0	-0.038	-0.034	31.018	0.000	0.000	0.000	0.000	0.000	0.000
236	A	42	HOH	0	0.020	0.011	41.048	0.000	0.000	0.000	0.000	0.000	0.000
237	A	43	HOH	0	0.020	0.010	26.189	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	44	HOH	0	-0.043	-0.029	35.801	0.000	0.000	0.000	0.000	0.000	0.000
239	A	45	HOH	0	-0.034	-0.026	7.132	0.109	0.109	0.000	0.000	0.000	0.000
240	A	46	HOH	0	0.024	0.015	30.916	0.000	0.000	0.000	0.000	0.000	0.000
241	A	47	HOH	0	0.004	0.013	33.912	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	48	HOH	0	-0.051	-0.027	19.370	0.003	0.003	0.000	0.000	0.000	0.000
243	A	49	HOH	0	0.031	0.016	26.228	0.000	0.000	0.000	0.000	0.000	0.000
244	A	50	HOH	0	0.021	0.016	41.026	0.001	0.001	0.000	0.000	0.000	0.000
245	A	51	HOH	0	-0.026	-0.022	27.752	0.003	0.003	0.000	0.000	0.000	0.000
246	A	53	HOH	0	-0.046	-0.028	26.834	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	55	HOH	0	-0.002	-0.012	19.875	0.006	0.006	0.000	0.000	0.000	0.000
248	A	56	HOH	0	-0.003	-0.008	5.520	0.033	0.033	0.000	0.000	0.000	0.000
249	A	57	HOH	0	-0.015	-0.015	32.272	0.001	0.001	0.000	0.000	0.000	0.000
250	A	58	HOH	0	-0.029	-0.013	24.620	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	59	HOH	0	0.014	0.007	33.321	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	60	HOH	0	0.013	0.024	39.890	0.000	0.000	0.000	0.000	0.000	0.000
253	A	61	HOH	0	0.001	0.009	27.913	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	62	HOH	0	0.012	0.008	30.351	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	63	HOH	0	0.034	0.019	11.707	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	64	HOH	0	-0.021	-0.024	35.156	0.001	0.001	0.000	0.000	0.000	0.000
257	A	65	HOH	0	-0.021	-0.020	21.112	0.002	0.002	0.000	0.000	0.000	0.000
258	A	67	HOH	0	-0.028	-0.017	32.163	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	68	HOH	0	-0.023	-0.017	21.776	0.001	0.001	0.000	0.000	0.000	0.000
260	A	69	HOH	0	-0.048	-0.032	21.835	0.004	0.004	0.000	0.000	0.000	0.000
261	A	70	HOH	0	-0.033	-0.023	46.453	0.001	0.001	0.000	0.000	0.000	0.000
262	A	71	HOH	0	-0.011	-0.006	17.371	0.000	0.000	0.000	0.000	0.000	0.000
263	A	72	HOH	0	-0.029	-0.018	32.590	0.000	0.000	0.000	0.000	0.000	0.000
264	A	73	HOH	0	0.021	0.018	38.014	0.000	0.000	0.000	0.000	0.000	0.000
265	A	76	HOH	0	0.005	0.001	18.536	0.002	0.002	0.000	0.000	0.000	0.000
266	A	78	HOH	0	-0.015	-0.022	19.071	0.001	0.001	0.000	0.000	0.000	0.000
267	A	79	HOH	0	0.028	0.022	39.996	0.000	0.000	0.000	0.000	0.000	0.000
268	A	80	HOH	0	-0.051	-0.039	47.865	0.001	0.001	0.000	0.000	0.000	0.000
269	A	81	HOH	0	0.005	-0.003	7.862	0.020	0.020	0.000	0.000	0.000	0.000
270	A	82	HOH	0	-0.019	-0.015	26.832	0.001	0.001	0.000	0.000	0.000	0.000
271	A	83	HOH	0	-0.041	-0.032	37.075	0.000	0.000	0.000	0.000	0.000	0.000
272	A	85	HOH	0	-0.008	-0.017	45.006	0.001	0.001	0.000	0.000	0.000	0.000
273	A	86	HOH	0	0.035	0.023	49.798	0.000	0.000	0.000	0.000	0.000	0.000
274	A	88	HOH	0	0.040	0.027	13.350	0.003	0.003	0.000	0.000	0.000	0.000
275	A	90	HOH	0	-0.040	-0.043	34.075	0.001	0.001	0.000	0.000	0.000	0.000
276	A	91	HOH	0	-0.025	-0.020	44.076	0.000	0.000	0.000	0.000	0.000	0.000
277	A	93	HOH	0	0.015	0.011	46.812	0.000	0.000	0.000	0.000	0.000	0.000
278	A	94	HOH	0	-0.048	-0.035	22.366	0.005	0.005	0.000	0.000	0.000	0.000
279	A	95	HOH	0	-0.024	-0.025	37.223	0.001	0.001	0.000	0.000	0.000	0.000
280	A	96	HOH	0	-0.035	-0.026	24.930	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	97	HOH	0	-0.044	-0.036	33.056	0.001	0.001	0.000	0.000	0.000	0.000
282	A	99	HOH	0	-0.031	-0.035	36.084	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	100	HOH	0	-0.005	0.008	37.655	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	102	HOH	0	0.037	0.026	46.616	0.000	0.000	0.000	0.000	0.000	0.000
285	A	103	HOH	0	-0.039	-0.033	44.405	0.000	0.000	0.000	0.000	0.000	0.000
286	A	104	HOH	0	0.019	0.013	41.595	0.000	0.000	0.000	0.000	0.000	0.000
287	A	105	HOH	0	-0.015	-0.021	38.123	0.000	0.000	0.000	0.000	0.000	0.000
288	A	108	HOH	0	-0.038	-0.021	46.648	0.000	0.000	0.000	0.000	0.000	0.000
289	A	109	HOH	0	-0.029	-0.024	32.787	0.000	0.000	0.000	0.000	0.000	0.000
290	A	110	HOH	0	0.012	0.017	42.591	0.000	0.000	0.000	0.000	0.000	0.000
291	A	111	HOH	0	-0.030	-0.022	42.010	0.000	0.000	0.000	0.000	0.000	0.000
292	A	326	HOH	0	-0.014	-0.009	8.086	0.141	0.141	0.000	0.000	0.000	0.000
293	A	327	HOH	0	0.024	0.019	28.684	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	329	HOH	0	0.038	0.026	40.131	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	330	HOH	0	-0.022	-0.017	25.912	0.003	0.003	0.000	0.000	0.000	0.000
296	A	331	HOH	0	-0.034	-0.022	38.926	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	333	HOH	0	-0.035	-0.031	35.734	0.000	0.000	0.000	0.000	0.000	0.000
298	A	334	HOH	0	-0.033	-0.025	27.556	0.000	0.000	0.000	0.000	0.000	0.000
299	A	335	HOH	0	-0.014	-0.008	29.652	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	336	HOH	0	-0.024	-0.024	40.806	0.000	0.000	0.000	0.000	0.000	0.000
301	A	337	HOH	0	-0.033	-0.023	8.543	0.070	0.070	0.000	0.000	0.000	0.000
302	A	339	HOH	0	-0.063	-0.045	40.189	0.001	0.001	0.000	0.000	0.000	0.000
303	A	340	HOH	0	-0.043	-0.025	9.979	-0.059	-0.059	0.000	0.000	0.000	0.000
304	A	341	HOH	0	-0.029	-0.027	37.420	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	344	HOH	0	-0.013	-0.015	37.323	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	346	HOH	0	0.040	0.022	45.955	0.000	0.000	0.000	0.000	0.000	0.000
307	A	348	HOH	0	-0.037	-0.022	32.771	0.001	0.001	0.000	0.000	0.000	0.000
308	A	349	HOH	0	-0.014	-0.012	25.998	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	350	HOH	0	0.011	0.009	32.651	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	352	HOH	0	-0.043	-0.033	40.187	0.001	0.001	0.000	0.000	0.000	0.000
311	A	353	HOH	0	-0.009	-0.023	41.746	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	358	HOH	0	-0.036	-0.021	38.702	0.000	0.000	0.000	0.000	0.000	0.000
313	A	359	HOH	0	-0.034	-0.027	42.050	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	360	HOH	0	0.031	0.024	17.781	0.008	0.008	0.000	0.000	0.000	0.000
315	A	361	HOH	0	-0.014	-0.021	33.369	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	364	HOH	0	-0.030	-0.028	40.256	0.000	0.000	0.000	0.000	0.000	0.000
317	A	365	HOH	0	-0.041	-0.026	23.505	0.003	0.003	0.000	0.000	0.000	0.000
318	A	366	HOH	0	0.036	0.037	10.864	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	367	HOH	0	-0.027	-0.013	41.618	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	368	HOH	0	-0.020	-0.023	35.718	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	373	HOH	0	-0.038	-0.028	36.267	0.000	0.000	0.000	0.000	0.000	0.000
322	A	374	HOH	0	0.022	0.018	16.414	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	376	HOH	0	-0.030	-0.016	34.892	0.000	0.000	0.000	0.000	0.000	0.000
324	A	377	HOH	0	-0.041	-0.027	33.816	0.001	0.001	0.000	0.000	0.000	0.000
325	A	381	HOH	0	-0.035	-0.027	52.223	0.000	0.000	0.000	0.000	0.000	0.000
326	A	382	HOH	0	-0.018	-0.016	24.417	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	383	HOH	0	0.034	0.025	25.255	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	386	HOH	0	-0.017	-0.011	34.448	0.001	0.001	0.000	0.000	0.000	0.000
329	A	394	HOH	0	-0.028	-0.020	17.628	0.007	0.007	0.000	0.000	0.000	0.000
330	A	397	HOH	0	-0.065	-0.062	11.746	0.018	0.018	0.000	0.000	0.000	0.000
331	A	398	HOH	0	-0.001	-0.009	16.131	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:128:ACE)