FMO DATABASE

FMODB ID: X6Y7Z

Calculation Name: 4F3J-A-Xray17

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F3J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BXJ0

Base Structure: X-ray

Registration Date: 2018-06-01

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	200
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1389544.717919
FMO2-HF: Nuclear repulsion	1330941.342692
FMO2-HF: Total energy	-58603.375227
FMO2-MP2: Total energy	-58775.984442

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:102:ALA)

Summations of interaction energy for fragment #1(A:102:ALA)

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.
-97.868	-96.064	8.909	-4.357	-6.356	-0.052

Interaction energy analysis for fragmet #1(A:102:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.914

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	104	SER	0	0.103	0.053	3.806	5.016	6.589	-0.017	-0.688	-0.868	-0.002
4	A	105	ALA	0	-0.026	0.001	6.003	0.224	0.224	0.000	0.000	0.000	0.000
5	A	106	PHE	0	0.030	0.025	9.616	0.490	0.490	0.000	0.000	0.000	0.000
6	A	107	SER	0	-0.003	-0.009	13.173	0.550	0.550	0.000	0.000	0.000	0.000
7	A	108	ALA	0	0.015	0.017	16.738	0.180	0.180	0.000	0.000	0.000	0.000
8	A	109	LYS	1	0.894	0.953	19.953	12.615	12.615	0.000	0.000	0.000	0.000
9	A	110	ARG	1	0.866	0.927	23.601	10.933	10.933	0.000	0.000	0.000	0.000
10	A	111	SER	0	-0.034	-0.070	26.634	0.105	0.105	0.000	0.000	0.000	0.000
11	A	112	GLU	-1	-0.961	-0.967	29.363	-9.630	-9.630	0.000	0.000	0.000	0.000
12	A	113	SER	0	-0.004	-0.009	32.708	0.083	0.083	0.000	0.000	0.000	0.000
13	A	114	ARG	1	0.907	0.945	34.654	7.634	7.634	0.000	0.000	0.000	0.000
14	A	115	VAL	0	-0.024	0.003	34.840	0.243	0.243	0.000	0.000	0.000	0.000
15	A	116	PRO	0	0.034	0.007	35.379	-0.188	-0.188	0.000	0.000	0.000	0.000
16	A	117	PRO	0	-0.016	0.008	30.458	-0.085	-0.085	0.000	0.000	0.000	0.000
17	A	118	PRO	0	0.020	0.005	28.632	0.161	0.161	0.000	0.000	0.000	0.000
18	A	119	SER	0	-0.003	0.003	29.560	-0.271	-0.271	0.000	0.000	0.000	0.000
19	A	120	ASP	-1	-0.935	-0.964	30.269	-9.306	-9.306	0.000	0.000	0.000	0.000
20	A	121	ALA	0	-0.004	0.005	27.361	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	122	PRO	0	0.007	0.000	22.429	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	123	LEU	0	0.009	0.017	24.326	0.434	0.434	0.000	0.000	0.000	0.000
23	A	124	PRO	0	0.007	0.003	23.258	-0.579	-0.579	0.000	0.000	0.000	0.000
24	A	125	PHE	0	-0.025	-0.007	21.244	0.474	0.474	0.000	0.000	0.000	0.000
25	A	126	ASP	-1	-0.733	-0.798	21.884	-12.134	-12.134	0.000	0.000	0.000	0.000
26	A	127	ARG	1	1.000	1.012	23.881	11.452	11.452	0.000	0.000	0.000	0.000
27	A	128	VAL	0	0.033	0.008	17.688	-0.358	-0.358	0.000	0.000	0.000	0.000
28	A	129	LEU	0	-0.105	-0.024	18.930	0.647	0.647	0.000	0.000	0.000	0.000
29	A	130	VAL	0	0.029	0.006	13.837	0.114	0.114	0.000	0.000	0.000	0.000
30	A	131	ASN	0	0.006	-0.004	13.127	-1.915	-1.915	0.000	0.000	0.000	0.000
31	A	132	GLU	-1	-0.928	-0.968	10.607	-25.828	-25.828	0.000	0.000	0.000	0.000
32	A	133	GLN	0	-0.018	-0.001	6.628	0.078	0.078	0.000	0.000	0.000	0.000
33	A	134	GLY	0	0.036	0.033	10.083	0.710	0.710	0.000	0.000	0.000	0.000
34	A	135	HIS	0	0.013	-0.014	5.856	0.999	0.999	0.000	0.000	0.000	0.000
35	A	136	TYR	0	-0.037	-0.005	11.454	0.922	0.922	0.000	0.000	0.000	0.000
36	A	137	ASP	-1	-0.811	-0.899	14.559	-14.523	-14.523	0.000	0.000	0.000	0.000
37	A	138	ALA	0	-0.022	-0.030	17.921	0.468	0.468	0.000	0.000	0.000	0.000
38	A	139	VAL	0	-0.042	-0.013	20.653	0.685	0.685	0.000	0.000	0.000	0.000
39	A	140	THR	0	-0.034	-0.026	20.048	0.412	0.412	0.000	0.000	0.000	0.000
40	A	141	GLY	0	0.007	0.004	20.747	0.387	0.387	0.000	0.000	0.000	0.000
41	A	142	LYS	1	0.889	0.977	17.958	13.170	13.170	0.000	0.000	0.000	0.000
42	A	143	PHE	0	-0.038	-0.013	8.616	-0.625	-0.625	0.000	0.000	0.000	0.000
43	A	144	THR	0	0.028	0.000	12.868	0.951	0.951	0.000	0.000	0.000	0.000
44	A	145	CYS	0	-0.071	-0.009	8.233	-1.894	-1.894	0.000	0.000	0.000	0.000
45	A	146	GLN	0	0.028	0.003	7.273	1.196	1.196	0.000	0.000	0.000	0.000
46	A	147	VAL	0	-0.029	0.001	2.272	-3.670	-3.848	2.132	-0.662	-1.293	-0.007
47	A	148	PRO	0	0.057	0.056	5.312	0.994	0.987	-0.001	-0.002	0.010	0.000
48	A	149	GLY	0	0.020	0.002	5.942	-5.334	-5.334	0.000	0.000	0.000	0.000
49	A	150	VAL	0	0.003	0.024	7.307	3.530	3.530	0.000	0.000	0.000	0.000
50	A	151	TYR	0	-0.001	-0.021	6.231	-4.699	-4.699	0.000	0.000	0.000	0.000
51	A	152	TYR	0	-0.025	-0.003	10.171	2.439	2.439	0.000	0.000	0.000	0.000
52	A	153	PHE	0	0.033	0.005	12.413	-1.094	-1.094	0.000	0.000	0.000	0.000
53	A	154	ALA	0	0.012	0.003	15.640	0.783	0.783	0.000	0.000	0.000	0.000
54	A	155	VAL	0	0.003	0.007	18.827	-0.306	-0.306	0.000	0.000	0.000	0.000
55	A	156	HIS	0	0.003	0.033	20.769	0.834	0.834	0.000	0.000	0.000	0.000
56	A	157	ALA	0	0.015	0.005	24.690	0.010	0.010	0.000	0.000	0.000	0.000
57	A	158	THR	0	-0.020	-0.020	27.750	0.322	0.322	0.000	0.000	0.000	0.000
58	A	159	VAL	0	-0.005	0.004	31.252	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	160	TYR	0	-0.064	-0.043	33.934	0.250	0.250	0.000	0.000	0.000	0.000
60	A	161	ARG	1	0.917	0.936	37.208	7.854	7.854	0.000	0.000	0.000	0.000
61	A	162	ALA	0	0.066	0.044	37.842	0.200	0.200	0.000	0.000	0.000	0.000
62	A	163	SER	0	-0.004	-0.003	36.727	-0.180	-0.180	0.000	0.000	0.000	0.000
63	A	164	LEU	0	-0.054	-0.011	29.208	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	165	GLN	0	0.021	0.002	29.302	0.015	0.015	0.000	0.000	0.000	0.000
65	A	166	PHE	0	-0.030	-0.018	23.712	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	167	ASP	-1	-0.715	-0.823	25.283	-10.987	-10.987	0.000	0.000	0.000	0.000
67	A	168	LEU	0	-0.035	-0.023	18.894	-0.294	-0.294	0.000	0.000	0.000	0.000
68	A	169	VAL	0	0.019	0.018	20.995	0.160	0.160	0.000	0.000	0.000	0.000
69	A	170	LYS	1	0.880	0.922	15.495	16.704	16.704	0.000	0.000	0.000	0.000
70	A	171	ASN	0	-0.045	-0.030	17.399	0.300	0.300	0.000	0.000	0.000	0.000
71	A	172	GLY	0	0.004	-0.001	20.411	0.439	0.439	0.000	0.000	0.000	0.000
72	A	173	GLU	-1	-0.884	-0.917	22.759	-10.713	-10.713	0.000	0.000	0.000	0.000
73	A	174	SER	0	-0.037	-0.013	22.653	-0.830	-0.830	0.000	0.000	0.000	0.000
74	A	175	ILE	0	-0.056	-0.027	17.573	-0.144	-0.144	0.000	0.000	0.000	0.000
75	A	176	ALA	0	-0.003	-0.012	21.820	0.146	0.146	0.000	0.000	0.000	0.000
76	A	177	SER	0	-0.019	-0.022	23.978	-0.153	-0.153	0.000	0.000	0.000	0.000
77	A	178	PHE	0	-0.020	-0.013	23.162	0.050	0.050	0.000	0.000	0.000	0.000
78	A	179	PHE	0	0.006	-0.020	28.440	0.217	0.217	0.000	0.000	0.000	0.000
79	A	180	GLN	0	-0.034	-0.002	31.859	-0.172	-0.172	0.000	0.000	0.000	0.000
80	A	181	PHE	0	0.013	0.008	33.988	0.095	0.095	0.000	0.000	0.000	0.000
81	A	182	PHE	0	0.051	0.025	37.780	-0.067	-0.067	0.000	0.000	0.000	0.000
82	A	183	GLY	0	0.027	0.022	39.330	0.164	0.164	0.000	0.000	0.000	0.000
83	A	184	GLY	0	-0.016	-0.008	42.680	0.182	0.182	0.000	0.000	0.000	0.000
84	A	185	TRP	0	0.030	0.027	38.486	0.085	0.085	0.000	0.000	0.000	0.000
85	A	186	PRO	0	0.040	0.018	43.457	-0.069	-0.069	0.000	0.000	0.000	0.000
86	A	187	LYS	1	0.890	0.930	40.351	7.424	7.424	0.000	0.000	0.000	0.000
87	A	188	PRO	0	0.010	-0.001	35.763	0.070	0.070	0.000	0.000	0.000	0.000
88	A	189	ALA	0	0.020	0.026	35.770	0.091	0.091	0.000	0.000	0.000	0.000
89	A	190	SER	0	-0.037	-0.001	30.594	-0.251	-0.251	0.000	0.000	0.000	0.000
90	A	191	LEU	0	0.016	0.009	28.146	0.245	0.245	0.000	0.000	0.000	0.000
91	A	192	SER	0	0.005	-0.021	24.531	-0.106	-0.106	0.000	0.000	0.000	0.000
92	A	193	GLY	0	-0.013	0.000	23.764	0.420	0.420	0.000	0.000	0.000	0.000
93	A	194	GLY	0	-0.007	-0.006	19.816	-0.542	-0.542	0.000	0.000	0.000	0.000
94	A	195	ALA	0	0.003	0.009	18.074	0.705	0.705	0.000	0.000	0.000	0.000
95	A	196	MET	0	-0.038	-0.025	12.134	-0.720	-0.720	0.000	0.000	0.000	0.000
96	A	197	VAL	0	-0.012	0.008	13.487	1.183	1.183	0.000	0.000	0.000	0.000
97	A	198	ARG	1	0.908	0.958	11.442	20.246	20.246	0.000	0.000	0.000	0.000
98	A	199	LEU	0	-0.040	-0.017	10.237	1.651	1.651	0.000	0.000	0.000	0.000
99	A	200	GLU	-1	-0.872	-0.946	10.296	-21.331	-21.331	0.000	0.000	0.000	0.000
100	A	201	PRO	0	-0.023	-0.030	8.918	0.390	0.390	0.000	0.000	0.000	0.000
101	A	202	GLU	-1	-0.908	-0.951	11.128	-15.459	-15.459	0.000	0.000	0.000	0.000
102	A	203	ASP	-1	-0.718	-0.821	13.269	-17.396	-17.396	0.000	0.000	0.000	0.000
103	A	204	GLN	0	-0.039	-0.042	13.753	-0.324	-0.324	0.000	0.000	0.000	0.000
104	A	205	VAL	0	-0.023	-0.011	14.770	0.511	0.511	0.000	0.000	0.000	0.000
105	A	206	TRP	0	-0.057	-0.036	16.791	-0.554	-0.554	0.000	0.000	0.000	0.000
106	A	207	VAL	0	0.015	0.017	19.609	0.110	0.110	0.000	0.000	0.000	0.000
107	A	208	GLN	0	0.052	0.028	22.612	-0.186	-0.186	0.000	0.000	0.000	0.000
108	A	209	VAL	0	-0.017	-0.006	26.055	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	210	GLY	0	0.047	0.037	29.595	0.105	0.105	0.000	0.000	0.000	0.000
110	A	211	VAL	0	-0.035	-0.027	30.813	0.286	0.286	0.000	0.000	0.000	0.000
111	A	212	GLY	0	0.020	0.001	34.534	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	213	ASP	-1	-0.920	-0.965	36.905	-7.643	-7.643	0.000	0.000	0.000	0.000
113	A	214	TYR	0	-0.060	-0.014	34.953	0.060	0.060	0.000	0.000	0.000	0.000
114	A	215	ILE	0	0.074	0.029	32.969	-0.371	-0.371	0.000	0.000	0.000	0.000
115	A	216	GLY	0	0.010	0.009	34.288	0.051	0.051	0.000	0.000	0.000	0.000
116	A	217	ILE	0	-0.008	0.008	26.979	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	218	TYR	0	-0.035	-0.028	31.324	0.332	0.332	0.000	0.000	0.000	0.000
118	A	219	ALA	0	-0.010	0.003	29.800	-0.383	-0.383	0.000	0.000	0.000	0.000
119	A	220	SER	0	-0.050	-0.039	31.865	0.419	0.419	0.000	0.000	0.000	0.000
120	A	221	ILE	0	0.124	0.040	33.091	-0.214	-0.214	0.000	0.000	0.000	0.000
121	A	222	LYS	1	0.903	0.951	33.564	9.381	9.381	0.000	0.000	0.000	0.000
122	A	223	THR	0	0.038	0.034	31.901	0.113	0.113	0.000	0.000	0.000	0.000
123	A	224	ASP	-1	-0.785	-0.839	26.817	-11.280	-11.280	0.000	0.000	0.000	0.000
124	A	225	SER	0	0.010	0.011	26.636	0.195	0.195	0.000	0.000	0.000	0.000
125	A	226	THR	0	-0.007	-0.006	21.442	-0.165	-0.165	0.000	0.000	0.000	0.000
126	A	227	PHE	0	0.037	0.026	17.388	0.039	0.039	0.000	0.000	0.000	0.000
127	A	228	SER	0	0.013	-0.010	15.859	-0.378	-0.378	0.000	0.000	0.000	0.000
128	A	229	GLY	0	0.028	0.012	13.210	0.774	0.774	0.000	0.000	0.000	0.000
129	A	230	PHE	0	-0.041	-0.021	9.016	-0.762	-0.762	0.000	0.000	0.000	0.000
130	A	231	LEU	0	-0.013	0.014	2.200	-0.463	-0.858	2.327	-0.669	-1.263	-0.010
131	A	232	VAL	0	-0.003	-0.005	6.567	-3.082	-3.082	0.000	0.000	0.000	0.000
132	A	233	TYR	0	0.003	-0.010	5.205	-2.753	-2.753	0.000	0.000	0.000	0.000
133	A	234	SER	0	-0.022	0.002	2.402	2.002	2.410	0.697	-0.389	-0.715	-0.003
134	A	235	ASP	-1	-0.811	-0.934	4.376	-25.020	-24.981	0.000	-0.029	-0.009	0.000
135	A	236	TRP	0	-0.048	-0.027	4.008	1.842	1.963	-0.001	-0.023	-0.098	0.000
136	A	237	HIS	0	-0.021	-0.015	6.823	-4.471	-4.471	0.000	0.000	0.000	0.000
137	A	238	SER	0	0.012	-0.010	8.904	0.367	0.367	0.000	0.000	0.000	0.000
138	A	239	SER	0	-0.014	0.012	10.602	1.631	1.631	0.000	0.000	0.000	0.000
139	A	240	PRO	0	-0.042	-0.006	11.932	1.211	1.211	0.000	0.000	0.000	0.000
140	A	241	VAL	0	0.013	0.006	13.818	0.705	0.705	0.000	0.000	0.000	0.000
141	A	242	PHE	0	-0.022	-0.008	17.453	0.607	0.607	0.000	0.000	0.000	0.000
142	A	243	ALA	0	0.016	0.013	16.713	0.749	0.749	0.000	0.000	0.000	0.000
143	A	244	HIS	0	0.014	0.041	13.984	-0.969	-0.969	0.000	0.000	0.000	0.000
144	A	0	NME	0	0.056	0.043	16.764	0.744	0.744	0.000	0.000	0.000	0.000
145	A	303	HOH	0	-0.014	-0.004	19.926	-0.302	-0.302	0.000	0.000	0.000	0.000
146	A	305	HOH	0	-0.025	-0.046	27.472	-0.117	-0.117	0.000	0.000	0.000	0.000
147	A	307	HOH	0	-0.021	-0.019	30.206	0.105	0.105	0.000	0.000	0.000	0.000
148	A	308	HOH	0	0.015	0.009	5.320	-1.351	-1.351	0.000	0.000	0.000	0.000
149	A	310	HOH	0	0.003	0.001	10.810	0.981	0.981	0.000	0.000	0.000	0.000
150	A	311	HOH	0	-0.006	-0.011	10.437	-0.353	-0.353	0.000	0.000	0.000	0.000
151	A	312	HOH	0	0.020	0.005	6.361	0.516	0.516	0.000	0.000	0.000	0.000
152	A	313	HOH	0	-0.031	-0.030	20.756	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	315	HOH	0	-0.047	-0.056	29.871	0.048	0.048	0.000	0.000	0.000	0.000
154	A	317	HOH	0	0.030	0.017	40.939	-0.080	-0.080	0.000	0.000	0.000	0.000
155	A	318	HOH	0	-0.066	-0.040	5.781	2.130	2.130	0.000	0.000	0.000	0.000
156	A	319	HOH	0	0.028	0.015	28.637	-0.077	-0.077	0.000	0.000	0.000	0.000
157	A	321	HOH	0	0.004	0.014	15.558	0.177	0.177	0.000	0.000	0.000	0.000
158	A	323	HOH	0	0.012	0.007	10.743	-0.274	-0.274	0.000	0.000	0.000	0.000
159	A	324	HOH	0	-0.003	0.003	11.553	-0.164	-0.164	0.000	0.000	0.000	0.000
160	A	325	HOH	0	-0.017	-0.028	32.110	0.079	0.079	0.000	0.000	0.000	0.000
161	A	327	HOH	0	0.008	0.004	16.426	-0.482	-0.482	0.000	0.000	0.000	0.000
162	A	328	HOH	0	0.022	0.015	18.191	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	329	HOH	0	-0.034	-0.023	46.837	0.006	0.006	0.000	0.000	0.000	0.000
164	A	332	HOH	0	-0.020	-0.016	22.850	-0.208	-0.208	0.000	0.000	0.000	0.000
165	A	333	HOH	0	-0.015	-0.033	27.545	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	335	HOH	0	-0.008	-0.003	15.362	0.069	0.069	0.000	0.000	0.000	0.000
167	A	337	HOH	0	-0.032	-0.037	14.354	0.473	0.473	0.000	0.000	0.000	0.000
168	A	339	HOH	0	-0.029	-0.020	4.497	-1.816	-1.776	-0.001	-0.004	-0.036	0.000
169	A	340	HOH	0	0.016	0.007	14.448	-0.052	-0.052	0.000	0.000	0.000	0.000
170	A	341	HOH	0	-0.021	-0.015	27.375	-0.118	-0.118	0.000	0.000	0.000	0.000
171	A	343	HOH	0	-0.018	-0.019	20.981	-0.232	-0.232	0.000	0.000	0.000	0.000
172	A	344	HOH	0	0.010	0.021	37.267	0.092	0.092	0.000	0.000	0.000	0.000
173	A	345	HOH	0	-0.068	-0.032	30.248	0.084	0.084	0.000	0.000	0.000	0.000
174	A	347	HOH	0	-0.026	-0.021	26.019	0.031	0.031	0.000	0.000	0.000	0.000
175	A	348	HOH	0	0.036	0.035	30.694	-0.112	-0.112	0.000	0.000	0.000	0.000
176	A	349	HOH	0	-0.026	-0.016	16.062	0.367	0.367	0.000	0.000	0.000	0.000
177	A	350	HOH	0	-0.005	0.000	17.929	0.271	0.271	0.000	0.000	0.000	0.000
178	A	351	HOH	0	-0.005	-0.005	9.358	-0.673	-0.673	0.000	0.000	0.000	0.000
179	A	352	HOH	0	-0.015	-0.008	34.911	0.087	0.087	0.000	0.000	0.000	0.000
180	A	353	HOH	0	-0.023	-0.023	10.153	0.520	0.520	0.000	0.000	0.000	0.000
181	A	354	HOH	0	0.055	0.030	17.948	-0.411	-0.411	0.000	0.000	0.000	0.000
182	A	355	HOH	0	0.004	-0.016	22.372	0.101	0.101	0.000	0.000	0.000	0.000
183	A	357	HOH	0	-0.031	-0.066	13.281	-0.601	-0.601	0.000	0.000	0.000	0.000
184	A	358	HOH	0	-0.036	-0.034	41.918	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	361	HOH	0	0.026	0.006	24.527	0.113	0.113	0.000	0.000	0.000	0.000
186	A	362	HOH	0	-0.029	-0.018	16.913	0.148	0.148	0.000	0.000	0.000	0.000
187	A	363	HOH	0	0.031	0.022	9.856	-0.537	-0.537	0.000	0.000	0.000	0.000
188	A	364	HOH	0	0.029	0.014	2.095	-18.630	-18.828	3.760	-1.651	-1.910	-0.028
189	A	366	HOH	0	0.042	0.028	3.561	-3.846	-3.457	0.014	-0.237	-0.166	-0.002
190	A	367	HOH	0	-0.040	-0.029	27.587	-0.061	-0.061	0.000	0.000	0.000	0.000
191	A	369	HOH	0	-0.004	0.006	8.295	0.067	0.067	0.000	0.000	0.000	0.000
192	A	370	HOH	0	-0.027	-0.014	46.311	0.012	0.012	0.000	0.000	0.000	0.000
193	A	372	HOH	0	-0.082	-0.053	20.509	0.183	0.183	0.000	0.000	0.000	0.000
194	A	374	HOH	0	-0.052	-0.041	9.373	-0.305	-0.305	0.000	0.000	0.000	0.000
195	A	375	HOH	0	-0.035	-0.028	8.495	0.394	0.394	0.000	0.000	0.000	0.000
196	A	376	HOH	0	-0.015	-0.011	4.749	-4.795	-4.783	-0.001	-0.003	-0.008	0.000
197	A	378	HOH	0	-0.042	-0.033	15.022	0.413	0.413	0.000	0.000	0.000	0.000
198	A	385	HOH	0	0.032	0.019	18.536	-0.316	-0.316	0.000	0.000	0.000	0.000
199	A	387	HOH	0	-0.046	-0.023	17.488	-0.374	-0.374	0.000	0.000	0.000	0.000
200	A	390	HOH	0	-0.042	-0.030	16.829	0.308	0.308	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:102:ALA)