FMO DATABASE

FMODB ID: P247R

Calculation Name: 1EJ8-A-Xray41

Preferred Name:

Target Type:

Ligand Name: calcium ion

ligand 3-letter code: CA

PDB ID: 1EJ8

Chain ID: A

ChEMBL ID:

UniProt ID: P40202

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	217
LigandCharge	CA+=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1465773.788041
FMO2-HF: Nuclear repulsion	1406064.728173
FMO2-HF: Total energy	-59709.059868
FMO2-MP2: Total energy	-59881.963409

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:78:SER)

Summations of interaction energy for fragment #1(A:78: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.
-24.345	-22.2	15.672	-8.038	-9.781	0.043

Interaction energy analysis for fragmet #1(A:78:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / 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	80	ALA	0	0.036	0.022	3.805	0.901	2.947	-0.035	-1.047	-0.965	0.000
4	A	81	VAL	0	-0.052	-0.038	6.177	-0.376	-0.376	0.000	0.000	0.000	0.000
5	A	82	ALA	0	0.038	0.034	9.889	0.121	0.121	0.000	0.000	0.000	0.000
6	A	83	ILE	0	0.021	0.002	12.818	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	84	LEU	0	-0.050	-0.011	15.683	0.016	0.016	0.000	0.000	0.000	0.000
8	A	85	GLU	-1	-0.761	-0.884	18.803	0.043	0.043	0.000	0.000	0.000	0.000
9	A	86	THR	0	-0.013	0.038	22.203	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	87	PHE	0	0.005	-0.013	20.962	0.014	0.014	0.000	0.000	0.000	0.000
11	A	88	GLN	0	-0.060	-0.027	26.365	0.012	0.012	0.000	0.000	0.000	0.000
12	A	89	LYS	1	0.935	0.971	29.578	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	90	TYR	0	0.030	0.003	28.582	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	91	THR	0	0.011	0.001	33.878	0.005	0.005	0.000	0.000	0.000	0.000
15	A	92	ILE	0	-0.037	0.001	32.850	0.003	0.003	0.000	0.000	0.000	0.000
16	A	93	ASP	-1	-0.776	-0.846	29.684	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	94	GLN	0	-0.010	-0.009	33.325	0.013	0.013	0.000	0.000	0.000	0.000
18	A	95	LYS	1	0.846	0.931	28.451	0.044	0.044	0.000	0.000	0.000	0.000
19	A	96	LYS	1	0.940	0.955	31.258	0.004	0.004	0.000	0.000	0.000	0.000
20	A	97	ASP	-1	-0.854	-0.896	30.249	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	98	THR	0	0.033	0.016	25.293	0.008	0.008	0.000	0.000	0.000	0.000
22	A	99	ALA	0	0.026	0.018	25.519	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	100	VAL	0	-0.009	-0.003	20.631	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	101	ARG	1	0.777	0.870	22.274	0.065	0.065	0.000	0.000	0.000	0.000
25	A	102	GLY	0	0.044	0.018	20.130	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	103	LEU	0	-0.053	-0.008	14.322	0.051	0.051	0.000	0.000	0.000	0.000
27	A	104	ALA	0	0.026	0.015	12.605	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	105	ARG	1	0.961	0.987	8.471	0.464	0.464	0.000	0.000	0.000	0.000
29	A	106	ILE	0	-0.014	-0.005	5.690	-0.134	-0.134	0.000	0.000	0.000	0.000
30	A	107	VAL	0	0.009	-0.006	3.624	-0.420	-0.249	0.000	-0.046	-0.126	0.000
31	A	108	GLN	0	-0.016	0.007	2.589	-1.935	0.125	0.701	-1.079	-1.682	-0.006
32	A	109	VAL	0	-0.039	-0.031	4.042	-0.055	0.163	0.000	-0.076	-0.142	0.000
33	A	110	GLY	0	0.002	0.004	6.720	0.808	0.808	0.000	0.000	0.000	0.000
34	A	111	GLU	-1	-0.873	-0.944	6.755	-1.730	-1.730	0.000	0.000	0.000	0.000
35	A	112	ASN	0	-0.007	-0.016	7.565	-0.223	-0.223	0.000	0.000	0.000	0.000
36	A	113	LYS	1	0.950	0.983	7.619	1.594	1.594	0.000	0.000	0.000	0.000
37	A	114	THR	0	-0.038	-0.004	5.282	-0.771	-0.771	0.000	0.000	0.000	0.000
38	A	115	LEU	0	0.025	0.012	7.746	0.673	0.673	0.000	0.000	0.000	0.000
39	A	116	PHE	0	-0.007	-0.019	9.250	-0.336	-0.336	0.000	0.000	0.000	0.000
40	A	117	ASP	-1	-0.831	-0.902	11.742	-0.446	-0.446	0.000	0.000	0.000	0.000
41	A	118	ILE	0	0.012	0.004	13.540	0.063	0.063	0.000	0.000	0.000	0.000
42	A	119	THR	0	-0.035	-0.022	16.465	0.055	0.055	0.000	0.000	0.000	0.000
43	A	120	VAL	0	0.018	0.002	19.500	0.007	0.007	0.000	0.000	0.000	0.000
44	A	121	ASN	0	0.023	-0.020	22.313	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	122	GLY	0	0.054	0.043	25.208	0.010	0.010	0.000	0.000	0.000	0.000
46	A	123	VAL	0	0.066	0.060	25.912	0.013	0.013	0.000	0.000	0.000	0.000
47	A	124	PRO	0	0.250	0.162	28.744	0.000	0.000	0.000	0.000	0.000	0.000
48	A	125	GLU	-1	-0.593	-0.849	31.505	-0.098	-0.098	0.000	0.000	0.000	0.000
49	A	126	ALA	0	0.107	0.137	30.883	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	127	GLY	0	0.098	0.092	30.408	0.009	0.009	0.000	0.000	0.000	0.000
51	A	128	ASN	0	0.030	0.022	27.639	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	129	TYR	0	-0.014	-0.015	23.959	0.020	0.020	0.000	0.000	0.000	0.000
53	A	130	HIS	0	0.024	0.010	22.838	-0.051	-0.051	0.000	0.000	0.000	0.000
54	A	131	ALA	0	0.029	0.014	17.422	0.025	0.025	0.000	0.000	0.000	0.000
55	A	132	SER	0	-0.055	-0.038	17.984	0.000	0.000	0.000	0.000	0.000	0.000
56	A	133	ILE	0	0.017	0.022	11.936	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	134	HIS	1	0.841	0.897	15.853	0.217	0.217	0.000	0.000	0.000	0.000
58	A	135	GLU	-1	-0.791	-0.890	16.395	-0.110	-0.110	0.000	0.000	0.000	0.000
59	A	136	LYS	1	0.901	0.957	16.871	0.053	0.053	0.000	0.000	0.000	0.000
60	A	137	GLY	0	0.051	0.028	16.446	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	138	ASP	-1	-0.816	-0.885	17.128	0.079	0.079	0.000	0.000	0.000	0.000
62	A	139	VAL	0	0.019	0.012	19.190	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	140	SER	0	-0.018	-0.010	21.979	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	141	LYS	1	0.933	0.968	25.228	0.018	0.018	0.000	0.000	0.000	0.000
65	A	142	GLY	0	0.011	0.015	24.274	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	143	VAL	0	0.042	0.013	22.871	0.002	0.002	0.000	0.000	0.000	0.000
67	A	144	GLU	-1	-0.861	-0.925	24.232	-0.083	-0.083	0.000	0.000	0.000	0.000
68	A	145	SER	0	-0.031	0.031	23.677	0.003	0.003	0.000	0.000	0.000	0.000
69	A	146	THR	0	-0.038	-0.023	19.969	0.001	0.001	0.000	0.000	0.000	0.000
70	A	147	GLY	0	-0.050	-0.022	20.756	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	148	LYS	1	0.942	0.991	22.997	0.072	0.072	0.000	0.000	0.000	0.000
72	A	149	VAL	0	0.015	0.021	19.917	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	150	TRP	0	-0.014	-0.005	11.742	0.007	0.007	0.000	0.000	0.000	0.000
74	A	151	HIS	0	0.035	0.025	15.032	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	152	LYS	1	0.880	0.927	17.077	0.384	0.384	0.000	0.000	0.000	0.000
76	A	153	PHE	0	-0.025	0.002	13.012	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	154	ASP	-1	-0.860	-0.931	19.077	-0.370	-0.370	0.000	0.000	0.000	0.000
78	A	155	GLU	-1	-0.832	-0.896	19.536	-0.585	-0.585	0.000	0.000	0.000	0.000
79	A	156	PRO	0	-0.015	0.006	21.663	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	157	ILE	0	-0.027	-0.027	19.406	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	158	GLU	-1	-0.863	-0.874	23.263	-0.225	-0.225	0.000	0.000	0.000	0.000
82	A	159	CYS	0	-0.058	-0.022	25.459	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	160	PHE	0	0.072	0.031	27.736	0.019	0.019	0.000	0.000	0.000	0.000
84	A	161	ASN	0	-0.019	-0.003	27.203	0.020	0.020	0.000	0.000	0.000	0.000
85	A	162	GLU	-1	-0.338	-0.424	30.607	-0.087	-0.087	0.000	0.000	0.000	0.000
86	A	163	SER	0	-0.029	-0.008	28.901	0.006	0.006	0.000	0.000	0.000	0.000
87	A	164	ASP	-1	-0.849	-0.925	31.554	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	165	LEU	0	0.077	0.036	34.050	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	166	GLY	0	0.023	0.029	37.655	0.002	0.002	0.000	0.000	0.000	0.000
90	A	167	LYS	1	1.089	1.098	34.440	0.038	0.038	0.000	0.000	0.000	0.000
91	A	168	ASN	0	0.406	0.139	36.312	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	169	LEU	0	0.371	0.262	30.929	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	170	TYR	0	1.332	1.345	29.918	0.003	0.003	0.000	0.000	0.000	0.000
94	A	171	SER	0	-0.032	-0.013	25.876	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	172	GLY	0	0.022	0.000	24.592	0.004	0.004	0.000	0.000	0.000	0.000
96	A	173	LYS	1	0.842	0.913	18.429	0.380	0.380	0.000	0.000	0.000	0.000
97	A	174	THR	0	0.056	0.045	18.566	0.036	0.036	0.000	0.000	0.000	0.000
98	A	175	PHE	0	0.000	0.018	13.902	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	176	LEU	0	0.007	0.014	14.710	0.069	0.069	0.000	0.000	0.000	0.000
100	A	177	SER	0	-0.019	-0.007	12.274	-0.207	-0.207	0.000	0.000	0.000	0.000
101	A	178	ALA	0	0.064	0.028	11.435	0.208	0.208	0.000	0.000	0.000	0.000
102	A	179	PRO	0	-0.030	0.006	10.925	-0.349	-0.349	0.000	0.000	0.000	0.000
103	A	180	LEU	0	0.021	0.000	9.745	0.199	0.199	0.000	0.000	0.000	0.000
104	A	181	PRO	0	0.032	0.030	6.039	-0.696	-0.696	0.000	0.000	0.000	0.000
105	A	182	THR	0	0.062	0.007	1.955	-2.574	-2.220	3.618	-1.729	-2.243	-0.001
106	A	183	TRP	0	-0.008	-0.005	4.061	1.358	1.527	-0.001	-0.019	-0.149	0.000
107	A	184	GLN	0	-0.025	-0.008	5.624	0.116	0.116	0.000	0.000	0.000	0.000
108	A	185	LEU	0	-0.028	-0.009	6.482	0.118	0.118	0.000	0.000	0.000	0.000
109	A	186	ILE	0	-0.006	-0.001	5.163	0.116	0.116	0.000	0.000	0.000	0.000
110	A	187	GLY	0	0.008	0.012	8.435	0.022	0.022	0.000	0.000	0.000	0.000
111	A	188	ARG	1	0.880	0.961	11.532	0.195	0.195	0.000	0.000	0.000	0.000
112	A	189	SER	0	0.012	0.005	13.340	0.004	0.004	0.000	0.000	0.000	0.000
113	A	190	PHE	0	0.009	0.000	12.812	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	191	VAL	0	0.017	-0.003	15.308	0.064	0.064	0.000	0.000	0.000	0.000
115	A	192	ILE	0	-0.023	-0.010	18.106	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	193	SER	0	0.030	0.012	21.093	0.025	0.025	0.000	0.000	0.000	0.000
117	A	194	LYS	1	0.802	0.883	24.753	0.121	0.121	0.000	0.000	0.000	0.000
118	A	195	SER	0	-0.002	0.026	28.100	0.011	0.011	0.000	0.000	0.000	0.000
119	A	196	LEU	0	-0.058	-0.022	31.493	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	197	ASN	0	0.028	0.026	33.801	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	198	HIS	0	-0.014	0.012	36.686	0.000	0.000	0.000	0.000	0.000	0.000
122	A	199	PRO	0	0.034	0.020	36.581	0.005	0.005	0.000	0.000	0.000	0.000
123	A	200	GLU	-1	-0.838	-0.924	37.940	-0.064	-0.064	0.000	0.000	0.000	0.000
124	A	201	ASN	0	-0.021	-0.010	40.198	0.007	0.007	0.000	0.000	0.000	0.000
125	A	202	GLU	-1	-0.809	-0.919	34.677	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	203	PRO	0	0.001	0.048	36.788	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	204	SER	0	0.006	-0.036	38.028	0.003	0.003	0.000	0.000	0.000	0.000
128	A	205	SER	0	-0.057	-0.040	34.953	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	206	VAL	0	0.011	0.017	31.619	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	207	LYS	1	0.936	0.974	32.226	0.082	0.082	0.000	0.000	0.000	0.000
131	A	208	ASP	-1	-0.789	-0.886	28.297	-0.153	-0.153	0.000	0.000	0.000	0.000
132	A	209	TYR	0	-0.033	-0.041	26.785	0.009	0.009	0.000	0.000	0.000	0.000
133	A	210	SER	0	0.012	-0.023	24.092	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	211	PHE	0	-0.017	-0.006	21.165	0.023	0.023	0.000	0.000	0.000	0.000
135	A	212	LEU	0	-0.015	-0.016	18.903	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	213	GLY	0	0.057	0.043	16.602	0.037	0.037	0.000	0.000	0.000	0.000
137	A	214	VAL	0	-0.041	-0.017	13.079	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	215	ILE	0	-0.040	-0.013	8.185	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	216	ALA	0	0.010	0.007	9.693	0.118	0.118	0.000	0.000	0.000	0.000
140	A	217	ARG	0	0.040	0.020	1.972	-21.758	-24.995	11.365	-3.858	-4.270	0.051
141	A	218	CA+	2	-2.251	-1.037	36.043	0.173	0.173	0.000	0.000	0.000	0.000
142	A	1002	HOH	0	0.094	0.010	36.946	0.001	0.001	0.000	0.000	0.000	0.000
143	A	1003	HOH	0	0.071	-0.016	35.896	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	1004	HOH	0	-0.075	-0.078	30.536	0.005	0.005	0.000	0.000	0.000	0.000
145	A	1005	HOH	0	0.083	-0.016	36.265	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	1006	HOH	0	-0.005	-0.002	15.521	0.043	0.043	0.000	0.000	0.000	0.000
147	A	1007	HOH	0	-0.022	-0.015	35.915	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	1008	HOH	0	0.011	0.000	33.400	0.003	0.003	0.000	0.000	0.000	0.000
149	A	1009	HOH	0	-0.005	-0.008	21.311	0.006	0.006	0.000	0.000	0.000	0.000
150	A	1010	HOH	0	0.010	0.013	11.293	-0.129	-0.129	0.000	0.000	0.000	0.000
151	A	1011	HOH	0	-0.018	-0.013	30.678	0.002	0.002	0.000	0.000	0.000	0.000
152	A	1012	HOH	0	0.070	0.016	36.117	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	1013	HOH	0	0.018	0.011	25.870	0.007	0.007	0.000	0.000	0.000	0.000
154	A	1014	HOH	0	-0.006	0.002	21.560	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	1015	HOH	0	0.008	-0.003	29.683	0.004	0.004	0.000	0.000	0.000	0.000
156	A	1016	HOH	0	0.022	0.018	24.389	0.006	0.006	0.000	0.000	0.000	0.000
157	A	1017	HOH	0	-0.024	-0.022	15.746	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	1018	HOH	0	0.044	0.024	28.720	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	1019	HOH	0	-0.007	0.005	33.351	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	1020	HOH	0	-0.007	0.001	14.057	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	1022	HOH	0	0.012	0.006	28.974	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	1023	HOH	0	-0.010	-0.030	17.489	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	1024	HOH	0	0.015	-0.023	36.406	0.000	0.000	0.000	0.000	0.000	0.000
164	A	1025	HOH	0	-0.008	-0.003	12.565	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	1028	HOH	0	0.011	0.004	24.152	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	1029	HOH	0	-0.002	-0.001	27.306	0.007	0.007	0.000	0.000	0.000	0.000
167	A	1030	HOH	0	0.047	0.026	23.458	0.001	0.001	0.000	0.000	0.000	0.000
168	A	1032	HOH	0	-0.038	-0.029	16.480	0.036	0.036	0.000	0.000	0.000	0.000
169	A	1033	HOH	0	-0.002	-0.006	29.801	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	1035	HOH	0	-0.028	-0.035	37.202	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	1036	HOH	0	0.020	0.020	27.940	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	1037	HOH	0	0.029	0.017	19.038	0.002	0.002	0.000	0.000	0.000	0.000
173	A	1038	HOH	0	-0.022	-0.014	24.888	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	1039	HOH	0	-0.006	-0.006	17.164	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	1040	HOH	0	-0.049	-0.041	38.838	0.001	0.001	0.000	0.000	0.000	0.000
176	A	1041	HOH	0	-0.036	-0.035	30.160	0.003	0.003	0.000	0.000	0.000	0.000
177	A	1044	HOH	0	-0.009	-0.026	18.623	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	1045	HOH	0	-0.012	-0.026	35.193	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	1047	HOH	0	-0.021	0.012	18.330	0.012	0.012	0.000	0.000	0.000	0.000
180	A	1048	HOH	0	-0.014	-0.004	41.057	0.001	0.001	0.000	0.000	0.000	0.000
181	A	1049	HOH	0	0.013	0.014	33.947	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1050	HOH	0	-0.031	-0.024	24.098	0.003	0.003	0.000	0.000	0.000	0.000
183	A	1051	HOH	0	-0.002	-0.012	34.482	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	1053	HOH	0	0.024	0.028	39.269	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1054	HOH	0	-0.017	-0.024	36.735	0.003	0.003	0.000	0.000	0.000	0.000
186	A	1055	HOH	0	-0.023	-0.022	18.608	0.021	0.021	0.000	0.000	0.000	0.000
187	A	1057	HOH	0	-0.058	-0.056	23.954	0.002	0.002	0.000	0.000	0.000	0.000
188	A	1059	HOH	0	-0.026	-0.015	18.171	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	1060	HOH	0	-0.024	-0.023	35.942	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	1063	HOH	0	0.020	0.027	22.497	0.002	0.002	0.000	0.000	0.000	0.000
191	A	1064	HOH	0	-0.013	-0.031	28.060	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	1065	HOH	0	-0.061	-0.050	30.356	0.001	0.001	0.000	0.000	0.000	0.000
193	A	1066	HOH	0	-0.093	-0.099	29.374	0.003	0.003	0.000	0.000	0.000	0.000
194	A	1067	HOH	0	-0.046	-0.034	23.168	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	1068	HOH	0	-0.017	-0.023	3.374	1.121	1.485	0.024	-0.184	-0.204	-0.001
196	A	1069	HOH	0	-0.011	-0.017	34.246	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1071	HOH	0	-0.045	-0.026	24.151	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1072	HOH	0	-0.030	-0.018	21.318	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	1073	HOH	0	0.022	0.041	31.338	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1074	HOH	0	-0.042	-0.021	29.641	0.002	0.002	0.000	0.000	0.000	0.000
201	A	1078	HOH	0	-0.036	-0.019	32.014	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	1079	HOH	0	0.010	0.012	32.003	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1080	HOH	0	0.049	0.031	30.481	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1084	HOH	0	-0.030	-0.022	15.766	0.027	0.027	0.000	0.000	0.000	0.000
205	A	1085	HOH	0	0.009	0.027	36.441	0.002	0.002	0.000	0.000	0.000	0.000
206	A	1088	HOH	0	-0.049	-0.071	25.882	0.003	0.003	0.000	0.000	0.000	0.000
207	A	1090	HOH	0	0.009	-0.001	25.300	0.011	0.011	0.000	0.000	0.000	0.000
208	A	1093	HOH	0	-0.030	-0.021	22.246	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	1094	HOH	0	-0.022	-0.027	41.683	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	1096	HOH	0	-0.028	-0.019	30.389	0.003	0.003	0.000	0.000	0.000	0.000
211	A	1098	HOH	0	-0.009	-0.022	28.296	0.005	0.005	0.000	0.000	0.000	0.000
212	A	1100	HOH	0	-0.063	-0.041	20.854	0.006	0.006	0.000	0.000	0.000	0.000
213	A	1105	HOH	0	-0.005	-0.007	15.129	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	1106	HOH	0	-0.041	-0.025	41.747	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	1111	HOH	0	-0.039	-0.029	11.928	-0.039	-0.039	0.000	0.000	0.000	0.000
216	A	1112	HOH	0	-0.051	-0.033	27.543	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	1113	HOH	0	0.023	0.025	29.861	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:78:SER)