FMO DATABASE

FMODB ID: PJ2V9

Calculation Name: 2J12-A-Xray32

Preferred Name:

Target Type:

Ligand Name: calcium ion

ligand 3-letter code: CA

PDB ID: 2J12

Chain ID: A

ChEMBL ID:

UniProt ID: P78310

Base Structure: X-ray

Registration Date: 2018-09-07

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	307
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2382145.704144
FMO2-HF: Nuclear repulsion	2301652.971853
FMO2-HF: Total energy	-80492.732291
FMO2-MP2: Total energy	-80726.483679

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:183:ACE)

Summations of interaction energy for fragment #1(A:183: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.
0.203	2.497	0.272	-1.293	-1.272	-0.006

Interaction energy analysis for fragmet #1(A:183:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.014

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	185	THR	0	0.030	0.006	3.851	0.896	1.774	-0.013	-0.440	-0.426	0.000
4	A	186	LEU	0	-0.012	0.014	7.173	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	187	TRP	0	-0.020	-0.024	10.438	0.067	0.067	0.000	0.000	0.000	0.000
6	A	188	THR	0	-0.001	0.016	13.363	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	189	THR	0	-0.051	-0.001	15.361	0.032	0.032	0.000	0.000	0.000	0.000
8	A	190	PRO	0	0.037	-0.005	15.602	0.020	0.020	0.000	0.000	0.000	0.000
9	A	191	ASP	-1	-0.838	-0.893	17.601	-0.130	-0.130	0.000	0.000	0.000	0.000
10	A	192	THR	0	-0.007	0.010	20.579	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	193	SER	0	0.043	0.016	22.139	0.018	0.018	0.000	0.000	0.000	0.000
12	A	194	PRO	0	0.025	0.004	24.862	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	195	ASN	0	-0.070	-0.024	21.109	0.011	0.011	0.000	0.000	0.000	0.000
14	A	196	CYS	0	-0.003	0.001	24.631	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	197	THR	0	0.034	0.030	26.611	0.004	0.004	0.000	0.000	0.000	0.000
16	A	198	ILE	0	-0.090	-0.040	28.838	0.002	0.002	0.000	0.000	0.000	0.000
17	A	199	ALA	0	-0.072	-0.043	31.427	0.003	0.003	0.000	0.000	0.000	0.000
18	A	200	GLN	0	-0.009	-0.001	34.253	0.005	0.005	0.000	0.000	0.000	0.000
19	A	201	ASP	-1	-0.868	-0.945	32.764	-0.059	-0.059	0.000	0.000	0.000	0.000
20	A	202	LYS	1	0.807	0.885	27.663	0.097	0.097	0.000	0.000	0.000	0.000
21	A	203	ASP	-1	-0.705	-0.838	30.831	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	204	SER	0	0.001	-0.016	27.609	0.003	0.003	0.000	0.000	0.000	0.000
23	A	205	LYS	1	0.866	0.932	24.302	0.072	0.072	0.000	0.000	0.000	0.000
24	A	206	LEU	0	-0.003	-0.002	20.361	0.009	0.009	0.000	0.000	0.000	0.000
25	A	207	THR	0	0.022	0.020	17.312	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	208	LEU	0	-0.013	-0.022	14.999	0.023	0.023	0.000	0.000	0.000	0.000
27	A	209	VAL	0	0.005	0.000	10.253	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	210	LEU	0	0.006	0.006	10.171	0.078	0.078	0.000	0.000	0.000	0.000
29	A	211	THR	0	0.012	-0.007	4.608	-0.227	-0.215	-0.001	-0.007	-0.004	0.000
30	A	212	LYS	1	0.757	0.868	3.693	-0.065	0.078	0.003	-0.036	-0.110	0.000
31	A	213	CYS	0	-0.042	-0.020	3.201	0.799	1.659	0.102	-0.472	-0.489	-0.004
32	A	214	GLY	0	0.056	0.024	4.662	-0.342	-0.351	-0.001	-0.002	0.012	0.000
33	A	215	SER	0	0.020	-0.005	6.667	-0.177	-0.177	0.000	0.000	0.000	0.000
34	A	216	GLN	0	0.001	0.018	8.923	-0.160	-0.160	0.000	0.000	0.000	0.000
35	A	217	ILE	0	-0.044	-0.002	7.871	0.141	0.141	0.000	0.000	0.000	0.000
36	A	218	LEU	0	0.009	0.003	8.568	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	219	ALA	0	0.010	-0.001	10.093	-0.083	-0.083	0.000	0.000	0.000	0.000
38	A	220	ASN	0	0.003	0.000	12.857	0.009	0.009	0.000	0.000	0.000	0.000
39	A	221	VAL	0	-0.033	-0.010	15.038	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	222	SER	0	0.031	0.003	18.345	0.014	0.014	0.000	0.000	0.000	0.000
41	A	223	LEU	0	-0.043	-0.021	21.689	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	224	ILE	0	0.062	0.044	24.692	0.007	0.007	0.000	0.000	0.000	0.000
43	A	225	VAL	0	-0.042	-0.015	27.308	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	226	VAL	0	-0.018	-0.005	29.401	0.002	0.002	0.000	0.000	0.000	0.000
45	A	227	ALA	0	0.057	0.035	32.155	0.002	0.002	0.000	0.000	0.000	0.000
46	A	228	GLY	0	0.057	0.035	34.679	0.000	0.000	0.000	0.000	0.000	0.000
47	A	229	LYS	1	0.958	0.971	37.172	0.023	0.023	0.000	0.000	0.000	0.000
48	A	230	TYR	0	-0.010	-0.018	33.239	0.005	0.005	0.000	0.000	0.000	0.000
49	A	231	HIS	0	-0.045	-0.009	33.937	0.001	0.001	0.000	0.000	0.000	0.000
50	A	232	ILE	0	0.039	0.022	35.070	0.001	0.001	0.000	0.000	0.000	0.000
51	A	233	ILE	0	0.007	0.006	35.250	0.001	0.001	0.000	0.000	0.000	0.000
52	A	234	ASN	0	0.017	-0.003	38.553	0.002	0.002	0.000	0.000	0.000	0.000
53	A	235	ASN	0	-0.050	-0.038	39.936	0.001	0.001	0.000	0.000	0.000	0.000
54	A	236	LYS	1	0.965	0.997	43.155	0.006	0.006	0.000	0.000	0.000	0.000
55	A	237	THR	0	0.041	0.017	45.306	0.000	0.000	0.000	0.000	0.000	0.000
56	A	238	ASN	0	-0.066	-0.029	42.856	0.000	0.000	0.000	0.000	0.000	0.000
57	A	239	PRO	0	0.014	0.009	42.967	0.000	0.000	0.000	0.000	0.000	0.000
58	A	240	LYS	1	0.910	0.939	42.735	0.007	0.007	0.000	0.000	0.000	0.000
59	A	241	ILE	0	-0.018	0.012	37.461	0.000	0.000	0.000	0.000	0.000	0.000
60	A	242	LYS	1	0.900	0.960	37.375	0.005	0.005	0.000	0.000	0.000	0.000
61	A	243	SER	0	0.008	-0.004	33.399	0.001	0.001	0.000	0.000	0.000	0.000
62	A	244	PHE	0	-0.009	0.023	29.050	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	245	THR	0	-0.008	-0.019	27.604	0.003	0.003	0.000	0.000	0.000	0.000
64	A	246	ILE	0	0.020	0.038	23.863	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	247	LYS	1	0.866	0.936	24.364	0.035	0.035	0.000	0.000	0.000	0.000
66	A	248	LEU	0	0.005	0.009	18.102	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	249	LEU	0	0.027	0.010	21.501	0.010	0.010	0.000	0.000	0.000	0.000
68	A	250	PHE	0	0.039	0.021	16.949	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	251	ASN	0	0.093	0.043	20.366	0.009	0.009	0.000	0.000	0.000	0.000
70	A	252	LYS	1	1.058	1.017	19.685	0.074	0.074	0.000	0.000	0.000	0.000
71	A	253	ASN	0	-0.019	-0.008	17.772	0.011	0.011	0.000	0.000	0.000	0.000
72	A	254	GLY	0	0.068	0.020	15.442	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	255	VAL	0	-0.049	0.001	16.155	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	256	LEU	0	-0.015	0.000	18.543	0.023	0.023	0.000	0.000	0.000	0.000
75	A	257	LEU	0	0.006	-0.019	20.283	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	258	ASP	-1	-0.822	-0.926	24.018	-0.099	-0.099	0.000	0.000	0.000	0.000
77	A	259	ASN	0	-0.026	-0.002	26.747	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	260	SER	0	-0.052	-0.018	23.597	0.008	0.008	0.000	0.000	0.000	0.000
79	A	261	ASN	0	0.035	0.009	25.636	0.002	0.002	0.000	0.000	0.000	0.000
80	A	262	LEU	0	0.004	0.023	18.989	0.000	0.000	0.000	0.000	0.000	0.000
81	A	263	GLY	0	0.039	0.029	23.641	0.000	0.000	0.000	0.000	0.000	0.000
82	A	264	LYS	1	0.912	0.959	21.180	0.136	0.136	0.000	0.000	0.000	0.000
83	A	265	ALA	0	-0.004	0.011	20.721	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	266	TYR	0	0.014	0.003	19.695	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	267	TRP	0	0.026	0.027	14.214	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	268	ASN	0	0.033	-0.009	14.822	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	269	PHE	0	-0.022	-0.006	8.148	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	270	ARG	1	0.854	0.940	8.349	0.759	0.759	0.000	0.000	0.000	0.000
89	A	271	SER	0	-0.001	-0.009	11.168	-0.111	-0.111	0.000	0.000	0.000	0.000
90	A	272	GLY	0	0.028	0.016	12.844	0.074	0.074	0.000	0.000	0.000	0.000
91	A	273	ASN	0	0.011	-0.019	13.422	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	274	SER	0	0.035	-0.004	15.854	0.025	0.025	0.000	0.000	0.000	0.000
93	A	275	ASN	0	-0.010	-0.018	14.718	-0.098	-0.098	0.000	0.000	0.000	0.000
94	A	276	VAL	0	-0.026	0.000	13.086	0.031	0.031	0.000	0.000	0.000	0.000
95	A	277	SER	0	0.004	-0.009	15.874	0.022	0.022	0.000	0.000	0.000	0.000
96	A	278	THR	0	0.019	0.048	17.343	0.018	0.018	0.000	0.000	0.000	0.000
97	A	279	ALA	0	0.041	0.026	17.462	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	280	TYR	0	-0.013	-0.015	14.131	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	281	GLU	-1	-0.903	-0.944	16.130	-0.162	-0.162	0.000	0.000	0.000	0.000
100	A	282	LYS	1	0.927	0.956	14.016	0.213	0.213	0.000	0.000	0.000	0.000
101	A	283	ALA	0	0.021	0.011	11.372	-0.081	-0.081	0.000	0.000	0.000	0.000
102	A	284	ILE	0	0.047	0.031	12.315	0.017	0.017	0.000	0.000	0.000	0.000
103	A	285	GLY	0	0.045	0.038	9.173	0.036	0.036	0.000	0.000	0.000	0.000
104	A	286	PHE	0	-0.015	-0.024	5.870	0.064	0.064	0.000	0.000	0.000	0.000
105	A	287	MET	0	-0.042	0.026	10.465	0.027	0.027	0.000	0.000	0.000	0.000
106	A	288	PRO	0	0.005	0.009	13.843	0.035	0.035	0.000	0.000	0.000	0.000
107	A	289	ASN	0	0.038	0.011	15.473	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	290	LEU	0	0.030	0.007	17.013	0.002	0.002	0.000	0.000	0.000	0.000
109	A	291	VAL	0	0.019	0.042	20.063	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	292	ALA	0	0.000	0.006	18.673	0.001	0.001	0.000	0.000	0.000	0.000
111	A	293	TYR	0	-0.064	-0.037	16.734	0.003	0.003	0.000	0.000	0.000	0.000
112	A	294	PRO	0	0.018	0.035	22.079	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	295	LYS	1	0.861	0.926	23.888	0.022	0.022	0.000	0.000	0.000	0.000
114	A	296	PRO	0	-0.016	0.002	26.642	0.005	0.005	0.000	0.000	0.000	0.000
115	A	297	SER	0	0.025	0.018	30.115	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	298	ASN	0	0.033	0.019	32.610	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	299	SER	0	0.001	0.021	31.642	0.002	0.002	0.000	0.000	0.000	0.000
118	A	300	LYS	1	0.970	0.996	32.244	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	301	LYS	1	0.803	0.904	24.111	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	302	TYR	0	0.036	0.016	27.142	0.000	0.000	0.000	0.000	0.000	0.000
121	A	303	ALA	0	0.040	0.007	27.156	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	304	ARG	1	0.906	0.948	23.594	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	305	ASP	-1	-0.752	-0.845	22.434	0.048	0.048	0.000	0.000	0.000	0.000
124	A	306	ILE	0	-0.065	-0.028	22.812	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	307	VAL	0	0.038	0.030	19.307	0.008	0.008	0.000	0.000	0.000	0.000
126	A	308	TYR	0	0.015	0.001	22.675	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	309	GLY	0	0.050	0.036	23.685	0.011	0.011	0.000	0.000	0.000	0.000
128	A	310	THR	0	-0.018	0.001	24.625	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	311	ILE	0	-0.025	0.006	24.006	0.004	0.004	0.000	0.000	0.000	0.000
130	A	312	TYR	0	0.017	-0.016	26.754	0.002	0.002	0.000	0.000	0.000	0.000
131	A	313	LEU	0	-0.015	-0.007	28.855	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	314	GLY	0	0.091	0.041	30.500	0.003	0.003	0.000	0.000	0.000	0.000
133	A	315	GLY	0	-0.049	-0.019	29.090	0.001	0.001	0.000	0.000	0.000	0.000
134	A	316	LYS	1	0.892	0.964	29.957	0.012	0.012	0.000	0.000	0.000	0.000
135	A	317	PRO	0	0.046	0.025	32.475	0.001	0.001	0.000	0.000	0.000	0.000
136	A	318	ASP	-1	-0.865	-0.934	33.504	0.004	0.004	0.000	0.000	0.000	0.000
137	A	319	GLN	0	-0.012	-0.014	33.907	0.000	0.000	0.000	0.000	0.000	0.000
138	A	320	PRO	0	0.025	0.041	31.460	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	321	ALA	0	0.015	0.008	30.384	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	322	VAL	0	-0.013	-0.001	28.453	0.003	0.003	0.000	0.000	0.000	0.000
141	A	323	ILE	0	0.015	0.021	22.101	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	324	LYS	1	0.943	0.976	25.217	0.002	0.002	0.000	0.000	0.000	0.000
143	A	325	THR	0	0.001	-0.009	19.352	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	326	THR	0	-0.017	-0.014	22.775	0.012	0.012	0.000	0.000	0.000	0.000
145	A	327	PHE	0	0.008	0.018	17.334	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	328	ASN	0	0.008	-0.010	19.380	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	329	GLN	0	0.049	0.023	22.805	0.009	0.009	0.000	0.000	0.000	0.000
148	A	330	GLU	-1	-0.783	-0.856	25.366	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	331	THR	0	0.057	0.023	26.752	0.000	0.000	0.000	0.000	0.000	0.000
150	A	332	GLY	0	0.006	-0.005	28.207	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	333	CYS	0	-0.063	-0.014	23.495	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	334	GLU	-1	-0.910	-0.940	21.213	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	335	TYR	0	0.011	-0.015	18.196	0.012	0.012	0.000	0.000	0.000	0.000
154	A	336	SER	0	0.003	-0.028	20.625	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	337	ILE	0	-0.012	0.013	15.656	0.013	0.013	0.000	0.000	0.000	0.000
156	A	338	THR	0	-0.052	-0.035	20.322	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	339	PHE	0	0.049	0.024	18.156	0.008	0.008	0.000	0.000	0.000	0.000
158	A	340	ASN	0	0.002	-0.013	24.172	0.000	0.000	0.000	0.000	0.000	0.000
159	A	341	PHE	0	0.036	0.020	24.097	0.005	0.005	0.000	0.000	0.000	0.000
160	A	342	SER	0	-0.042	-0.032	29.272	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	343	TRP	0	-0.025	-0.014	32.120	0.001	0.001	0.000	0.000	0.000	0.000
162	A	344	SER	0	0.002	-0.016	34.813	0.000	0.000	0.000	0.000	0.000	0.000
163	A	345	LYS	1	0.886	0.948	37.736	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	346	THR	0	-0.055	-0.041	39.651	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	347	TYR	0	-0.007	-0.009	34.850	0.001	0.001	0.000	0.000	0.000	0.000
166	A	348	GLU	-1	-0.850	-0.918	40.353	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	349	ASN	0	0.005	-0.012	40.993	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	350	VAL	0	-0.027	0.002	35.123	0.000	0.000	0.000	0.000	0.000	0.000
169	A	351	GLU	-1	-0.808	-0.878	33.032	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	352	PHE	0	-0.001	-0.008	28.501	0.002	0.002	0.000	0.000	0.000	0.000
171	A	353	GLU	-1	-0.787	-0.872	28.443	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	354	THR	0	-0.018	-0.016	24.323	0.003	0.003	0.000	0.000	0.000	0.000
173	A	355	THR	0	0.021	0.011	24.546	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	356	SER	0	0.007	0.006	19.019	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	357	PHE	0	-0.005	0.016	19.909	0.012	0.012	0.000	0.000	0.000	0.000
176	A	358	THR	0	0.030	0.024	14.137	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	359	PHE	0	-0.019	0.017	15.505	0.005	0.005	0.000	0.000	0.000	0.000
178	A	360	SER	0	0.009	-0.006	12.722	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	361	TYR	0	-0.038	-0.027	12.650	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	362	ILE	0	0.043	0.016	12.623	0.040	0.040	0.000	0.000	0.000	0.000
181	A	363	ALA	0	0.024	0.005	10.133	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	364	GLN	0	0.051	0.026	12.211	0.037	0.037	0.000	0.000	0.000	0.000
183	A	365	GLU	-2	-1.807	-1.884	10.267	0.130	0.130	0.000	0.000	0.000	0.000
184	A	2001	HOH	0	0.001	0.020	8.239	-0.192	-0.192	0.000	0.000	0.000	0.000
185	A	2003	HOH	0	0.029	0.027	4.139	0.006	0.028	0.000	-0.008	-0.013	0.000
186	A	2004	HOH	0	-0.017	-0.025	20.333	0.001	0.001	0.000	0.000	0.000	0.000
187	A	2005	HOH	0	-0.084	-0.056	18.916	0.001	0.001	0.000	0.000	0.000	0.000
188	A	2006	HOH	0	0.015	0.009	19.788	0.005	0.005	0.000	0.000	0.000	0.000
189	A	2007	HOH	0	-0.043	-0.037	23.801	0.000	0.000	0.000	0.000	0.000	0.000
190	A	2009	HOH	0	-0.021	-0.009	23.121	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	2010	HOH	0	0.001	0.009	27.061	0.001	0.001	0.000	0.000	0.000	0.000
192	A	2011	HOH	0	0.000	-0.001	38.491	0.001	0.001	0.000	0.000	0.000	0.000
193	A	2012	HOH	0	0.027	0.017	37.067	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2013	HOH	0	0.038	0.021	25.395	0.005	0.005	0.000	0.000	0.000	0.000
195	A	2014	HOH	0	0.020	0.017	27.769	0.002	0.002	0.000	0.000	0.000	0.000
196	A	2016	HOH	0	0.046	0.033	29.256	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	2017	HOH	0	0.038	0.032	25.984	0.001	0.001	0.000	0.000	0.000	0.000
198	A	2018	HOH	0	-0.009	-0.014	18.978	0.000	0.000	0.000	0.000	0.000	0.000
199	A	2019	HOH	0	0.008	0.023	22.712	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	2020	HOH	0	0.017	0.009	2.479	-1.139	-0.751	0.182	-0.328	-0.242	-0.002
201	A	2022	HOH	0	-0.013	-0.016	16.302	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	2023	HOH	0	-0.004	-0.004	18.226	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	2024	HOH	0	-0.022	-0.014	33.676	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	2025	HOH	0	-0.030	-0.021	36.079	0.000	0.000	0.000	0.000	0.000	0.000
205	A	2026	HOH	0	-0.030	-0.019	33.937	0.002	0.002	0.000	0.000	0.000	0.000
206	A	2027	HOH	0	0.010	0.004	38.451	0.001	0.001	0.000	0.000	0.000	0.000
207	A	2028	HOH	0	0.001	0.005	39.604	0.001	0.001	0.000	0.000	0.000	0.000
208	A	2029	HOH	0	-0.027	-0.019	41.000	0.000	0.000	0.000	0.000	0.000	0.000
209	A	2030	HOH	0	-0.071	-0.079	40.322	0.000	0.000	0.000	0.000	0.000	0.000
210	A	2031	HOH	0	0.089	0.088	40.976	0.001	0.001	0.000	0.000	0.000	0.000
211	A	2032	HOH	0	-0.020	-0.023	46.443	0.000	0.000	0.000	0.000	0.000	0.000
212	A	2033	HOH	0	-0.018	-0.012	44.931	0.000	0.000	0.000	0.000	0.000	0.000
213	A	2034	HOH	0	-0.029	-0.019	40.675	0.000	0.000	0.000	0.000	0.000	0.000
214	A	2035	HOH	0	0.042	0.030	48.973	0.000	0.000	0.000	0.000	0.000	0.000
215	A	2037	HOH	0	-0.032	-0.028	29.213	0.002	0.002	0.000	0.000	0.000	0.000
216	A	2038	HOH	0	0.008	0.016	30.375	0.000	0.000	0.000	0.000	0.000	0.000
217	A	2039	HOH	0	-0.014	-0.008	30.081	0.001	0.001	0.000	0.000	0.000	0.000
218	A	2043	HOH	0	-0.001	0.005	18.853	0.004	0.004	0.000	0.000	0.000	0.000
219	A	2046	HOH	0	-0.007	-0.020	18.439	0.007	0.007	0.000	0.000	0.000	0.000
220	A	2047	HOH	0	-0.035	-0.021	29.973	0.002	0.002	0.000	0.000	0.000	0.000
221	A	2049	HOH	0	-0.012	-0.013	28.715	0.002	0.002	0.000	0.000	0.000	0.000
222	A	2050	HOH	0	-0.012	-0.024	24.457	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	2051	HOH	0	-0.026	-0.017	21.402	0.000	0.000	0.000	0.000	0.000	0.000
224	A	2052	HOH	0	-0.010	-0.004	18.429	0.008	0.008	0.000	0.000	0.000	0.000
225	A	2053	HOH	0	0.009	0.003	25.428	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	2054	HOH	0	0.003	0.004	20.228	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	2057	HOH	0	0.040	0.019	19.623	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	2059	HOH	0	-0.004	-0.011	17.393	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	2060	HOH	0	-0.017	-0.013	14.441	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	2061	HOH	0	0.054	0.039	9.334	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	2066	HOH	0	-0.029	-0.020	16.240	0.012	0.012	0.000	0.000	0.000	0.000
232	A	2067	HOH	0	0.005	-0.001	16.457	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	2068	HOH	0	0.002	-0.001	11.141	0.007	0.007	0.000	0.000	0.000	0.000
234	A	2069	HOH	0	0.032	0.022	18.045	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	2071	HOH	0	-0.003	-0.005	13.473	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	2075	HOH	0	0.056	0.059	21.321	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	2076	HOH	0	-0.036	-0.031	18.715	0.005	0.005	0.000	0.000	0.000	0.000
238	A	2078	HOH	0	0.050	0.036	17.900	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	2080	HOH	0	0.006	-0.015	18.028	0.000	0.000	0.000	0.000	0.000	0.000
240	A	2083	HOH	0	-0.034	-0.023	19.944	0.008	0.008	0.000	0.000	0.000	0.000
241	A	2085	HOH	0	-0.015	-0.013	18.191	0.013	0.013	0.000	0.000	0.000	0.000
242	A	2086	HOH	0	-0.029	-0.018	19.684	0.009	0.009	0.000	0.000	0.000	0.000
243	A	2087	HOH	0	-0.031	-0.028	19.254	0.009	0.009	0.000	0.000	0.000	0.000
244	A	2096	HOH	0	-0.030	-0.028	23.969	0.000	0.000	0.000	0.000	0.000	0.000
245	A	2097	HOH	0	0.002	-0.001	23.605	0.001	0.001	0.000	0.000	0.000	0.000
246	A	2098	HOH	0	-0.030	-0.021	24.545	0.000	0.000	0.000	0.000	0.000	0.000
247	A	2099	HOH	0	-0.036	-0.026	21.168	0.002	0.002	0.000	0.000	0.000	0.000
248	A	2100	HOH	0	-0.004	0.014	19.005	0.005	0.005	0.000	0.000	0.000	0.000
249	A	2103	HOH	0	-0.016	-0.015	28.425	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	2105	HOH	0	-0.035	-0.028	30.527	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	2106	HOH	0	-0.007	0.004	28.878	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	2108	HOH	0	-0.025	-0.016	34.342	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	2109	HOH	0	-0.045	-0.028	38.326	0.000	0.000	0.000	0.000	0.000	0.000
254	A	2111	HOH	0	-0.030	-0.036	32.306	0.000	0.000	0.000	0.000	0.000	0.000
255	A	2112	HOH	0	0.036	0.020	33.746	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	2113	HOH	0	-0.027	-0.019	30.218	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	2114	HOH	0	-0.009	-0.011	28.264	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	2115	HOH	0	0.007	0.018	30.532	0.000	0.000	0.000	0.000	0.000	0.000
259	A	2116	HOH	0	-0.034	-0.024	31.392	0.000	0.000	0.000	0.000	0.000	0.000
260	A	2119	HOH	0	-0.025	-0.027	27.473	0.000	0.000	0.000	0.000	0.000	0.000
261	A	2120	HOH	0	-0.009	-0.017	31.210	0.000	0.000	0.000	0.000	0.000	0.000
262	A	2121	HOH	0	0.008	0.003	19.861	0.001	0.001	0.000	0.000	0.000	0.000
263	A	2122	HOH	0	0.000	-0.012	26.278	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	2123	HOH	0	0.004	0.001	24.430	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	2124	HOH	0	-0.025	-0.016	22.416	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	2125	HOH	0	0.002	0.005	25.566	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	2126	HOH	0	-0.021	-0.016	21.825	0.001	0.001	0.000	0.000	0.000	0.000
268	A	2127	HOH	0	-0.023	-0.021	30.733	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	2128	HOH	0	-0.008	-0.013	27.540	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	2129	HOH	0	0.002	0.003	23.158	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	2130	HOH	0	0.024	0.017	25.397	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	2133	HOH	0	-0.021	-0.020	34.886	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	2134	HOH	0	-0.036	-0.028	32.494	0.001	0.001	0.000	0.000	0.000	0.000
274	A	2135	HOH	0	0.011	0.003	35.162	0.001	0.001	0.000	0.000	0.000	0.000
275	A	2136	HOH	0	0.028	0.024	38.831	0.000	0.000	0.000	0.000	0.000	0.000
276	A	2137	HOH	0	-0.008	-0.010	38.300	0.000	0.000	0.000	0.000	0.000	0.000
277	A	2139	HOH	0	-0.007	0.005	25.732	0.002	0.002	0.000	0.000	0.000	0.000
278	A	2140	HOH	0	0.005	-0.004	27.455	0.001	0.001	0.000	0.000	0.000	0.000
279	A	2141	HOH	0	-0.012	-0.013	28.390	0.002	0.002	0.000	0.000	0.000	0.000
280	A	2142	HOH	0	-0.029	-0.021	28.759	0.001	0.001	0.000	0.000	0.000	0.000
281	A	2143	HOH	0	0.017	-0.004	29.488	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	2145	HOH	0	-0.008	-0.013	28.635	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	2146	HOH	0	-0.029	-0.020	23.517	0.002	0.002	0.000	0.000	0.000	0.000
284	A	2148	HOH	0	-0.003	-0.010	22.970	0.000	0.000	0.000	0.000	0.000	0.000
285	A	2149	HOH	0	-0.015	-0.002	29.152	0.002	0.002	0.000	0.000	0.000	0.000
286	A	2150	HOH	0	-0.010	-0.009	32.100	0.000	0.000	0.000	0.000	0.000	0.000
287	A	2154	HOH	0	0.038	0.024	34.025	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	2155	HOH	0	0.029	0.017	35.032	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	2156	HOH	0	0.006	-0.003	39.026	0.001	0.001	0.000	0.000	0.000	0.000
290	A	2158	HOH	0	-0.034	-0.030	47.498	0.000	0.000	0.000	0.000	0.000	0.000
291	A	2159	HOH	0	0.006	-0.003	40.760	0.000	0.000	0.000	0.000	0.000	0.000
292	A	2160	HOH	0	-0.027	-0.030	33.490	0.001	0.001	0.000	0.000	0.000	0.000
293	A	2161	HOH	0	-0.016	-0.010	34.573	0.001	0.001	0.000	0.000	0.000	0.000
294	A	2162	HOH	0	-0.059	-0.044	31.572	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	2163	HOH	0	0.045	0.029	36.590	0.001	0.001	0.000	0.000	0.000	0.000
296	A	2164	HOH	0	-0.040	-0.025	29.649	0.001	0.001	0.000	0.000	0.000	0.000
297	A	2165	HOH	0	-0.041	-0.035	32.148	0.001	0.001	0.000	0.000	0.000	0.000
298	A	2166	HOH	0	-0.041	-0.029	25.652	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	2167	HOH	0	-0.010	-0.010	22.962	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	2168	HOH	0	-0.040	-0.037	18.529	0.004	0.004	0.000	0.000	0.000	0.000
301	A	2169	HOH	0	0.013	0.004	19.149	0.001	0.001	0.000	0.000	0.000	0.000
302	A	2170	HOH	0	-0.002	-0.015	17.192	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	2171	HOH	0	0.003	-0.003	17.789	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	2172	HOH	0	0.002	0.007	12.642	0.020	0.020	0.000	0.000	0.000	0.000
305	A	2173	HOH	0	-0.011	-0.013	18.629	0.000	0.000	0.000	0.000	0.000	0.000
306	B	2033	HOH	0	-0.013	-0.009	24.909	0.005	0.005	0.000	0.000	0.000	0.000
307	B	2059	HOH	0	0.004	0.005	34.399	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:183:ACE)