FMO DATABASE

FMODB ID: P9892

Calculation Name: 3BZQ-A-Xray22

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BZQ

Chain ID: A

ChEMBL ID:

UniProt ID: P9WN31

Base Structure: X-ray

Registration Date: 2018-06-07

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	180
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-831662.598389
FMO2-HF: Nuclear repulsion	788185.666402
FMO2-HF: Total energy	-43476.931987
FMO2-MP2: Total energy	-43602.612327

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:-1:GLY)

Summations of interaction energy for fragment #1(A:-1:GLY)

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.
-13.367	-5.634	1.586	-4.593	-4.725	-0.014

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.013

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	1	MET	0	-0.045	0.009	2.787	-3.570	-0.689	0.220	-1.526	-1.576	0.008
4	A	2	LYS	1	0.885	0.927	4.208	0.249	0.327	-0.001	-0.042	-0.036	0.000
5	A	3	LEU	0	0.027	0.028	6.978	0.318	0.318	0.000	0.000	0.000	0.000
6	A	4	ILE	0	-0.010	0.000	9.882	-0.135	-0.135	0.000	0.000	0.000	0.000
7	A	5	THR	0	0.000	-0.006	13.234	0.065	0.065	0.000	0.000	0.000	0.000
8	A	6	ALA	0	0.002	0.001	16.073	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	7	ILE	0	-0.056	-0.018	19.566	0.014	0.014	0.000	0.000	0.000	0.000
10	A	8	VAL	0	0.030	0.013	22.684	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	9	LYS	1	0.836	0.898	25.567	0.054	0.054	0.000	0.000	0.000	0.000
12	A	10	PRO	0	0.044	0.029	28.585	0.003	0.003	0.000	0.000	0.000	0.000
13	A	11	PHE	0	0.007	0.005	29.830	0.003	0.003	0.000	0.000	0.000	0.000
14	A	12	THR	0	-0.034	-0.007	27.398	0.002	0.002	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.015	0.013	24.862	0.001	0.001	0.000	0.000	0.000	0.000
16	A	14	ASP	-1	-0.863	-0.930	26.335	0.026	0.026	0.000	0.000	0.000	0.000
17	A	15	ASP	-1	-0.816	-0.879	27.918	0.005	0.005	0.000	0.000	0.000	0.000
18	A	16	VAL	0	-0.023	-0.021	22.059	0.002	0.002	0.000	0.000	0.000	0.000
19	A	17	LYS	1	0.898	0.930	23.250	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	18	THR	0	-0.007	-0.002	23.999	0.013	0.013	0.000	0.000	0.000	0.000
21	A	19	SER	0	0.003	0.002	23.658	0.003	0.003	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.040	-0.005	17.985	0.002	0.002	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.875	-0.934	20.870	0.104	0.104	0.000	0.000	0.000	0.000
24	A	22	ASP	-1	-0.821	-0.887	23.003	0.063	0.063	0.000	0.000	0.000	0.000
25	A	23	ALA	0	-0.072	-0.020	20.383	0.002	0.002	0.000	0.000	0.000	0.000
26	A	24	GLY	0	0.017	0.014	19.760	0.016	0.016	0.000	0.000	0.000	0.000
27	A	25	VAL	0	-0.039	-0.005	15.409	0.043	0.043	0.000	0.000	0.000	0.000
28	A	26	LEU	0	0.034	0.021	16.935	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	27	GLY	0	0.037	0.007	16.153	0.028	0.028	0.000	0.000	0.000	0.000
30	A	28	MET	0	-0.023	0.007	16.974	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	29	THR	0	-0.018	-0.018	17.358	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	30	VAL	0	-0.005	-0.024	19.757	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	31	SER	0	-0.030	-0.001	21.055	0.006	0.006	0.000	0.000	0.000	0.000
34	A	32	GLU	-1	-0.837	-0.908	23.688	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	33	ILE	0	-0.060	-0.026	22.765	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	34	GLN	0	0.036	0.035	26.576	0.002	0.002	0.000	0.000	0.000	0.000
37	A	35	GLY	0	0.013	0.007	27.965	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	36	TYR	0	0.008	0.006	28.964	0.007	0.007	0.000	0.000	0.000	0.000
39	A	37	GLY	0	-0.032	-0.024	31.158	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	38	ARG	1	0.920	0.982	33.868	0.043	0.043	0.000	0.000	0.000	0.000
41	A	39	NME	0	0.085	0.052	37.237	0.002	0.002	0.000	0.000	0.000	0.000
42	A	53	ACE	0	0.048	-0.018	35.580	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	54	ASP	-1	-0.858	-0.882	35.217	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	55	PHE	0	-0.045	-0.029	31.174	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	56	VAL	0	-0.023	0.003	31.786	0.005	0.005	0.000	0.000	0.000	0.000
46	A	57	PRO	0	0.030	0.008	31.206	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.810	0.913	26.836	0.071	0.071	0.000	0.000	0.000	0.000
48	A	59	VAL	0	0.067	0.045	24.759	0.004	0.004	0.000	0.000	0.000	0.000
49	A	60	ARG	1	0.807	0.888	16.995	0.097	0.097	0.000	0.000	0.000	0.000
50	A	61	ILE	0	0.039	0.019	19.020	0.013	0.013	0.000	0.000	0.000	0.000
51	A	62	GLU	-1	-0.798	-0.892	14.882	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	63	VAL	0	0.040	0.028	13.830	0.030	0.030	0.000	0.000	0.000	0.000
53	A	64	VAL	0	0.008	0.003	8.028	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	65	VAL	0	0.030	0.019	9.462	0.076	0.076	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.707	-0.841	7.747	0.723	0.723	0.000	0.000	0.000	0.000
56	A	67	ASP	-1	-0.856	-0.931	6.873	-1.231	-1.231	0.000	0.000	0.000	0.000
57	A	68	SER	0	-0.036	-0.014	8.991	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	69	ILE	0	-0.029	-0.031	11.866	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	70	VAL	0	0.000	0.011	10.653	0.000	0.000	0.000	0.000	0.000	0.000
60	A	71	ASP	-1	-0.865	-0.931	12.814	-0.297	-0.297	0.000	0.000	0.000	0.000
61	A	72	LYS	1	0.952	0.979	15.896	0.024	0.024	0.000	0.000	0.000	0.000
62	A	73	VAL	0	0.051	0.039	15.224	0.010	0.010	0.000	0.000	0.000	0.000
63	A	74	VAL	0	0.029	0.023	15.054	0.009	0.009	0.000	0.000	0.000	0.000
64	A	75	ASP	-1	-0.801	-0.894	17.722	-0.120	-0.120	0.000	0.000	0.000	0.000
65	A	76	SER	0	-0.097	-0.042	19.971	0.017	0.017	0.000	0.000	0.000	0.000
66	A	77	ILE	0	0.062	0.029	17.779	0.005	0.005	0.000	0.000	0.000	0.000
67	A	78	VAL	0	-0.032	-0.018	21.137	0.003	0.003	0.000	0.000	0.000	0.000
68	A	79	ARG	1	0.853	0.922	23.525	0.040	0.040	0.000	0.000	0.000	0.000
69	A	80	ALA	0	0.040	0.049	25.082	0.003	0.003	0.000	0.000	0.000	0.000
70	A	81	ALA	0	0.048	0.029	25.182	0.004	0.004	0.000	0.000	0.000	0.000
71	A	82	ARG	1	0.836	0.924	26.586	0.073	0.073	0.000	0.000	0.000	0.000
72	A	83	THR	0	0.019	-0.021	29.124	0.006	0.006	0.000	0.000	0.000	0.000
73	A	84	GLY	0	-0.008	-0.001	31.976	0.003	0.003	0.000	0.000	0.000	0.000
74	A	85	LYS	1	0.853	0.933	33.529	0.033	0.033	0.000	0.000	0.000	0.000
75	A	86	ILE	0	0.038	0.001	32.580	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.032	-0.009	30.672	0.006	0.006	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.690	-0.800	28.239	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	89	GLY	0	-0.001	0.017	25.606	0.002	0.002	0.000	0.000	0.000	0.000
79	A	90	LYS	1	0.835	0.912	20.999	0.148	0.148	0.000	0.000	0.000	0.000
80	A	91	VAL	0	0.065	0.032	17.073	0.012	0.012	0.000	0.000	0.000	0.000
81	A	92	TRP	0	-0.070	-0.037	13.938	0.020	0.020	0.000	0.000	0.000	0.000
82	A	93	VAL	0	0.060	0.025	9.979	0.032	0.032	0.000	0.000	0.000	0.000
83	A	94	SER	0	-0.044	-0.009	9.789	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	95	PRO	0	-0.009	0.004	5.258	0.154	0.154	0.000	0.000	0.000	0.000
85	A	96	VAL	0	0.032	0.031	4.246	0.317	0.443	-0.001	-0.025	-0.099	0.000
86	A	97	ASP	-1	-0.829	-0.888	2.587	-4.651	-3.159	0.836	-1.115	-1.213	-0.011
87	A	98	THR	0	-0.037	-0.021	2.781	-0.290	0.980	0.355	-0.727	-0.898	-0.009
88	A	99	ILE	0	0.009	0.007	5.444	-0.411	-0.411	0.000	0.000	0.000	0.000
89	A	100	VAL	0	-0.015	-0.013	8.597	0.139	0.139	0.000	0.000	0.000	0.000
90	A	101	ARG	1	0.810	0.917	11.906	-0.557	-0.557	0.000	0.000	0.000	0.000
91	A	102	VAL	0	0.001	-0.014	15.075	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	103	ARG	1	0.909	0.945	17.856	-0.252	-0.252	0.000	0.000	0.000	0.000
93	A	104	THR	0	-0.012	-0.034	17.605	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	105	GLY	0	0.001	0.021	16.131	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.720	-0.817	14.204	0.491	0.491	0.000	0.000	0.000	0.000
96	A	107	ARG	1	0.950	0.963	9.369	-0.606	-0.606	0.000	0.000	0.000	0.000
97	A	108	GLY	0	0.029	0.020	7.015	0.016	0.016	0.000	0.000	0.000	0.000
98	A	109	HIS	0	0.077	0.039	7.950	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	110	ASP	-1	-0.798	-0.869	9.920	0.517	0.517	0.000	0.000	0.000	0.000
100	A	111	ALA	0	-0.085	-0.042	10.800	-0.173	-0.173	0.000	0.000	0.000	0.000
101	A	112	LEU	-1	-0.812	-0.867	8.984	0.393	0.393	0.000	0.000	0.000	0.000
102	A	113	HOH	0	0.011	0.020	12.316	0.000	0.000	0.000	0.000	0.000	0.000
103	A	114	HOH	0	-0.043	-0.043	8.347	0.080	0.080	0.000	0.000	0.000	0.000
104	A	115	HOH	0	-0.022	-0.013	18.827	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	116	HOH	0	0.014	0.010	12.288	0.007	0.007	0.000	0.000	0.000	0.000
106	A	117	HOH	0	-0.015	-0.018	27.545	0.002	0.002	0.000	0.000	0.000	0.000
107	A	118	HOH	0	-0.026	-0.018	26.877	0.003	0.003	0.000	0.000	0.000	0.000
108	A	119	HOH	0	-0.035	-0.019	36.522	0.001	0.001	0.000	0.000	0.000	0.000
109	A	120	HOH	0	-0.018	-0.025	14.974	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	122	HOH	0	0.011	-0.003	2.976	0.446	0.771	0.015	-0.175	-0.164	-0.001
111	A	123	HOH	0	-0.034	-0.018	18.886	0.001	0.001	0.000	0.000	0.000	0.000
112	A	124	HOH	0	0.017	0.009	5.483	-0.417	-0.417	0.000	0.000	0.000	0.000
113	A	125	HOH	0	0.039	0.024	26.097	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	126	HOH	0	-0.061	-0.043	5.915	0.058	0.058	0.000	0.000	0.000	0.000
115	A	127	HOH	0	-0.008	-0.009	13.196	0.013	0.013	0.000	0.000	0.000	0.000
116	A	129	HOH	0	0.004	0.003	30.775	0.000	0.000	0.000	0.000	0.000	0.000
117	A	130	HOH	0	-0.009	-0.014	19.402	0.003	0.003	0.000	0.000	0.000	0.000
118	A	131	HOH	0	0.006	0.002	12.811	0.031	0.031	0.000	0.000	0.000	0.000
119	A	134	HOH	0	-0.061	-0.050	29.592	0.002	0.002	0.000	0.000	0.000	0.000
120	A	135	HOH	0	0.025	0.013	27.789	0.003	0.003	0.000	0.000	0.000	0.000
121	A	136	HOH	0	0.063	0.040	37.157	0.000	0.000	0.000	0.000	0.000	0.000
122	A	137	HOH	0	-0.039	-0.028	24.975	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	139	HOH	0	0.041	0.031	21.304	0.002	0.002	0.000	0.000	0.000	0.000
124	A	140	HOH	0	-0.014	-0.015	7.371	0.034	0.034	0.000	0.000	0.000	0.000
125	A	141	HOH	0	-0.025	-0.024	13.532	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	142	HOH	0	-0.007	-0.004	15.598	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	144	HOH	0	-0.032	-0.019	12.108	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	145	HOH	0	-0.002	-0.014	3.126	-2.168	-1.343	0.072	-0.522	-0.374	-0.005
129	A	146	HOH	0	-0.024	-0.021	32.606	0.000	0.000	0.000	0.000	0.000	0.000
130	A	147	HOH	0	-0.061	-0.054	29.059	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	148	HOH	0	0.053	0.030	33.599	0.001	0.001	0.000	0.000	0.000	0.000
132	A	149	HOH	0	-0.041	-0.026	13.205	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	150	HOH	0	-0.062	-0.048	17.109	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	152	HOH	0	0.048	0.034	39.971	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	153	HOH	0	-0.010	-0.016	21.029	0.005	0.005	0.000	0.000	0.000	0.000
136	A	154	HOH	0	-0.025	-0.013	27.822	0.001	0.001	0.000	0.000	0.000	0.000
137	A	155	HOH	0	-0.038	-0.024	14.621	0.016	0.016	0.000	0.000	0.000	0.000
138	A	156	HOH	0	-0.026	-0.029	20.347	0.005	0.005	0.000	0.000	0.000	0.000
139	A	158	HOH	0	-0.059	-0.041	15.355	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	160	HOH	0	-0.049	-0.032	30.771	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	161	HOH	0	0.025	0.023	18.347	0.011	0.011	0.000	0.000	0.000	0.000
142	A	162	HOH	0	-0.036	-0.022	13.869	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	163	HOH	0	0.013	0.024	15.059	0.012	0.012	0.000	0.000	0.000	0.000
144	A	164	HOH	0	-0.020	-0.007	16.129	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	169	HOH	0	-0.004	-0.014	8.345	0.253	0.253	0.000	0.000	0.000	0.000
146	A	171	HOH	0	0.025	0.030	24.648	0.005	0.005	0.000	0.000	0.000	0.000
147	A	172	HOH	0	-0.074	-0.053	29.464	0.000	0.000	0.000	0.000	0.000	0.000
148	A	173	HOH	0	-0.041	-0.029	34.452	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	175	HOH	0	-0.026	-0.026	7.375	-0.066	-0.066	0.000	0.000	0.000	0.000
150	A	176	HOH	0	-0.015	-0.019	21.743	0.007	0.007	0.000	0.000	0.000	0.000
151	A	177	HOH	0	-0.047	-0.033	23.713	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	180	HOH	0	0.038	0.028	6.626	-0.058	-0.058	0.000	0.000	0.000	0.000
153	A	181	HOH	0	-0.045	-0.032	8.703	0.018	0.018	0.000	0.000	0.000	0.000
154	A	182	HOH	0	0.052	0.037	20.082	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	184	HOH	0	-0.027	-0.015	35.426	0.002	0.002	0.000	0.000	0.000	0.000
156	A	185	HOH	0	-0.029	-0.022	29.675	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	187	HOH	0	-0.030	-0.019	33.072	0.000	0.000	0.000	0.000	0.000	0.000
158	A	192	HOH	0	-0.023	-0.008	35.231	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	193	HOH	0	-0.049	-0.030	17.835	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	194	HOH	0	-0.043	-0.030	13.222	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	196	HOH	0	-0.041	-0.028	29.686	0.000	0.000	0.000	0.000	0.000	0.000
162	A	200	HOH	0	-0.043	-0.034	14.773	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	205	HOH	0	-0.022	-0.012	37.078	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	206	HOH	0	-0.010	-0.016	36.557	0.001	0.001	0.000	0.000	0.000	0.000
165	A	207	HOH	0	-0.047	-0.033	18.637	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	210	HOH	0	-0.017	-0.016	15.813	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	211	HOH	0	-0.037	-0.038	27.220	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	213	HOH	0	-0.031	-0.020	39.873	0.001	0.001	0.000	0.000	0.000	0.000
169	A	216	HOH	0	-0.039	-0.025	22.868	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	218	HOH	0	-0.027	-0.018	40.327	0.001	0.001	0.000	0.000	0.000	0.000
171	A	220	HOH	0	0.012	0.003	36.476	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	225	HOH	0	-0.016	-0.022	29.686	0.001	0.001	0.000	0.000	0.000	0.000
173	A	228	HOH	0	-0.057	-0.049	37.436	0.000	0.000	0.000	0.000	0.000	0.000
174	A	231	HOH	0	-0.050	-0.029	29.645	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	237	HOH	0	0.030	0.019	30.039	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	238	HOH	0	-0.033	-0.020	20.614	0.009	0.009	0.000	0.000	0.000	0.000
177	A	239	HOH	0	-0.004	-0.010	3.069	-3.024	-2.288	0.090	-0.461	-0.365	0.004
178	A	241	HOH	0	-0.052	-0.032	16.592	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	245	HOH	0	-0.028	-0.015	12.555	0.036	0.036	0.000	0.000	0.000	0.000
180	A	246	HOH	0	0.033	0.016	22.442	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:-1:GLY)