FMO DATABASE

FMODB ID: PZ7YN

Calculation Name: 4BOU-A-Xray42

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BOU

Chain ID: A

ChEMBL ID:

UniProt ID: Q5T2D3

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	222
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1561345.030893
FMO2-HF: Nuclear repulsion	1499328.125847
FMO2-HF: Total energy	-62016.905047
FMO2-MP2: Total energy	-62198.771164

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:50:GLY)

Summations of interaction energy for fragment #1(A:50: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.
-2.304	-0.498	-0.007	-0.794	-1.005	0.003

Interaction energy analysis for fragmet #1(A:50:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.023

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	52	GLU	-1	-0.888	-0.940	3.833	-4.653	-2.877	-0.007	-0.788	-0.981	0.003
4	A	53	PHE	0	-0.038	-0.019	5.950	0.924	0.924	0.000	0.000	0.000	0.000
5	A	54	VAL	0	0.041	0.006	9.600	-0.076	-0.076	0.000	0.000	0.000	0.000
6	A	55	SER	0	-0.035	-0.009	11.992	0.133	0.133	0.000	0.000	0.000	0.000
7	A	56	PHE	0	0.029	-0.007	13.537	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	57	ALA	0	0.034	0.009	14.858	0.040	0.040	0.000	0.000	0.000	0.000
9	A	58	ASN	0	0.053	0.027	14.201	0.156	0.156	0.000	0.000	0.000	0.000
10	A	59	GLN	0	-0.016	0.005	10.653	-0.146	-0.146	0.000	0.000	0.000	0.000
11	A	60	LEU	0	-0.026	-0.017	13.616	0.089	0.089	0.000	0.000	0.000	0.000
12	A	61	GLN	0	0.019	0.014	16.929	0.030	0.030	0.000	0.000	0.000	0.000
13	A	62	ALA	0	-0.020	0.003	14.054	0.056	0.056	0.000	0.000	0.000	0.000
14	A	63	LEU	0	-0.036	-0.013	14.104	0.059	0.059	0.000	0.000	0.000	0.000
15	A	64	GLY	0	0.013	0.015	17.438	0.048	0.048	0.000	0.000	0.000	0.000
16	A	65	LEU	0	-0.088	-0.053	18.465	0.041	0.041	0.000	0.000	0.000	0.000
17	A	66	LYS	1	0.977	0.977	20.656	0.175	0.175	0.000	0.000	0.000	0.000
18	A	67	LEU	0	-0.002	-0.006	19.256	0.025	0.025	0.000	0.000	0.000	0.000
19	A	68	ARG	1	0.835	0.916	22.793	0.170	0.170	0.000	0.000	0.000	0.000
20	A	69	GLU	-1	-0.866	-0.914	24.333	-0.271	-0.271	0.000	0.000	0.000	0.000
21	A	70	VAL	0	-0.039	-0.008	26.516	0.023	0.023	0.000	0.000	0.000	0.000
22	A	71	PRO	0	0.025	0.006	28.092	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	72	GLY	0	0.037	0.031	28.185	0.000	0.000	0.000	0.000	0.000	0.000
24	A	73	ASP	-1	-0.678	-0.790	29.066	-0.120	-0.120	0.000	0.000	0.000	0.000
25	A	74	GLY	0	0.094	0.025	29.926	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	75	ASN	0	-0.092	-0.050	31.487	0.013	0.013	0.000	0.000	0.000	0.000
27	A	76	CYS	0	-0.036	0.031	27.117	0.002	0.002	0.000	0.000	0.000	0.000
28	A	77	LEU	0	0.057	0.036	25.495	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	78	PHE	0	0.040	0.015	28.078	0.001	0.001	0.000	0.000	0.000	0.000
30	A	79	ARG	1	0.667	0.807	30.729	0.124	0.124	0.000	0.000	0.000	0.000
31	A	80	ALA	0	-0.010	0.002	26.071	0.000	0.000	0.000	0.000	0.000	0.000
32	A	81	LEU	0	0.010	-0.004	26.892	0.000	0.000	0.000	0.000	0.000	0.000
33	A	82	GLY	0	0.033	0.022	29.350	0.007	0.007	0.000	0.000	0.000	0.000
34	A	83	ASP	-1	-0.756	-0.826	29.405	-0.146	-0.146	0.000	0.000	0.000	0.000
35	A	84	GLN	0	-0.053	-0.026	25.992	0.013	0.013	0.000	0.000	0.000	0.000
36	A	85	LEU	0	-0.037	-0.016	29.573	0.006	0.006	0.000	0.000	0.000	0.000
37	A	86	GLU	-1	-0.757	-0.848	32.646	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	87	GLY	0	-0.043	-0.005	33.006	0.002	0.002	0.000	0.000	0.000	0.000
39	A	88	HIS	0	-0.013	-0.015	34.000	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	89	SER	0	0.021	0.014	32.526	0.007	0.007	0.000	0.000	0.000	0.000
41	A	90	ARG	1	0.979	0.977	34.437	0.086	0.086	0.000	0.000	0.000	0.000
42	A	91	ASN	0	-0.025	0.008	37.354	0.006	0.006	0.000	0.000	0.000	0.000
43	A	92	HIS	0	0.044	0.024	34.337	0.004	0.004	0.000	0.000	0.000	0.000
44	A	93	LEU	0	-0.002	0.012	35.989	0.002	0.002	0.000	0.000	0.000	0.000
45	A	94	LYS	1	0.923	0.972	38.813	0.060	0.060	0.000	0.000	0.000	0.000
46	A	95	HIS	0	-0.009	0.002	34.519	0.007	0.007	0.000	0.000	0.000	0.000
47	A	96	ARG	1	0.797	0.918	33.065	0.084	0.084	0.000	0.000	0.000	0.000
48	A	97	GLN	0	0.024	0.019	36.272	0.002	0.002	0.000	0.000	0.000	0.000
49	A	98	GLU	-1	-0.860	-0.916	38.317	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	99	THR	0	0.000	-0.013	32.754	0.004	0.004	0.000	0.000	0.000	0.000
51	A	100	VAL	0	0.023	0.014	36.084	0.004	0.004	0.000	0.000	0.000	0.000
52	A	101	ASP	-1	-0.826	-0.910	37.860	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	102	TYR	0	-0.006	-0.002	34.961	0.006	0.006	0.000	0.000	0.000	0.000
54	A	103	MET	0	-0.015	-0.016	33.677	0.001	0.001	0.000	0.000	0.000	0.000
55	A	104	ILE	0	0.005	0.010	37.190	0.004	0.004	0.000	0.000	0.000	0.000
56	A	105	LYS	1	0.844	0.939	40.211	0.011	0.011	0.000	0.000	0.000	0.000
57	A	106	GLN	0	-0.026	-0.004	37.547	0.000	0.000	0.000	0.000	0.000	0.000
58	A	107	ARG	1	0.925	0.946	37.756	0.002	0.002	0.000	0.000	0.000	0.000
59	A	108	GLU	-1	-0.885	-0.941	37.890	0.009	0.009	0.000	0.000	0.000	0.000
60	A	109	ASP	-1	-0.830	-0.907	34.544	0.020	0.020	0.000	0.000	0.000	0.000
61	A	110	PHE	0	-0.092	-0.069	31.391	0.000	0.000	0.000	0.000	0.000	0.000
62	A	111	GLU	-1	-0.728	-0.812	33.649	0.002	0.002	0.000	0.000	0.000	0.000
63	A	112	PRO	0	-0.014	-0.010	32.054	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	113	PHE	0	-0.086	-0.035	26.835	0.002	0.002	0.000	0.000	0.000	0.000
65	A	114	VAL	0	-0.088	-0.032	29.940	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	115	GLU	-1	-0.933	-0.953	28.522	0.000	0.000	0.000	0.000	0.000	0.000
67	A	116	ASP	-1	-0.827	-0.924	31.648	0.021	0.021	0.000	0.000	0.000	0.000
68	A	117	ASP	-1	-0.965	-0.976	34.422	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	118	ILE	0	-0.075	-0.021	33.911	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	119	PRO	0	-0.038	-0.015	37.348	0.002	0.002	0.000	0.000	0.000	0.000
71	A	120	PHE	0	0.066	0.011	36.324	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	121	GLU	-1	-0.872	-0.955	38.941	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	122	LYS	1	0.930	0.969	38.490	0.032	0.032	0.000	0.000	0.000	0.000
74	A	123	HIS	0	0.014	0.018	31.518	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	124	VAL	0	0.000	-0.009	36.360	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	125	ALA	0	0.000	0.005	38.066	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	126	SER	0	-0.070	-0.035	35.564	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	127	LEU	0	-0.001	0.012	32.580	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	128	ALA	0	0.009	0.020	35.941	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	129	LYS	1	0.872	0.943	38.633	0.054	0.054	0.000	0.000	0.000	0.000
81	A	130	PRO	0	0.021	0.003	37.313	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	131	GLY	0	-0.014	-0.010	34.959	0.002	0.002	0.000	0.000	0.000	0.000
83	A	132	THR	0	-0.019	-0.001	33.317	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	133	PHE	0	-0.007	0.014	27.608	0.001	0.001	0.000	0.000	0.000	0.000
85	A	134	ALA	0	0.004	0.020	29.214	0.011	0.011	0.000	0.000	0.000	0.000
86	A	135	GLY	0	0.061	0.025	25.807	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	136	ASN	0	0.069	0.001	21.140	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	137	ASP	-1	-0.719	-0.818	25.283	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	138	ALA	0	0.044	0.019	28.755	0.004	0.004	0.000	0.000	0.000	0.000
90	A	139	ILE	0	-0.046	-0.019	23.683	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	140	VAL	0	-0.011	0.000	26.561	0.003	0.003	0.000	0.000	0.000	0.000
92	A	141	ALA	0	0.016	0.014	28.695	0.004	0.004	0.000	0.000	0.000	0.000
93	A	142	PHE	0	-0.024	-0.009	30.292	0.001	0.001	0.000	0.000	0.000	0.000
94	A	143	ALA	0	-0.007	-0.019	28.276	0.001	0.001	0.000	0.000	0.000	0.000
95	A	144	ARG	1	0.953	0.968	29.976	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	145	ASN	0	-0.043	0.004	33.047	0.007	0.007	0.000	0.000	0.000	0.000
97	A	146	HIS	1	0.760	0.845	33.243	0.048	0.048	0.000	0.000	0.000	0.000
98	A	147	GLN	0	-0.040	-0.007	33.694	0.002	0.002	0.000	0.000	0.000	0.000
99	A	148	LEU	0	-0.065	-0.024	29.074	0.000	0.000	0.000	0.000	0.000	0.000
100	A	149	ASN	0	0.046	0.013	25.239	0.009	0.009	0.000	0.000	0.000	0.000
101	A	150	VAL	0	0.004	-0.001	23.203	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	151	VAL	0	-0.006	0.002	18.894	0.009	0.009	0.000	0.000	0.000	0.000
103	A	152	ILE	0	-0.005	-0.004	17.758	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	153	HIS	1	0.791	0.867	15.588	0.302	0.302	0.000	0.000	0.000	0.000
105	A	154	GLN	0	0.032	0.018	12.760	0.098	0.098	0.000	0.000	0.000	0.000
106	A	155	LEU	0	-0.040	-0.013	10.589	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	156	ASN	0	-0.029	-0.017	6.428	-0.095	-0.095	0.000	0.000	0.000	0.000
108	A	157	ALA	0	0.080	0.052	7.208	-0.091	-0.091	0.000	0.000	0.000	0.000
109	A	158	PRO	0	0.014	0.009	8.825	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	159	LEU	0	-0.030	0.011	10.796	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	160	TRP	0	0.069	0.029	12.741	0.114	0.114	0.000	0.000	0.000	0.000
112	A	161	GLN	0	-0.016	-0.026	16.986	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	162	ILE	0	0.009	0.018	20.521	0.022	0.022	0.000	0.000	0.000	0.000
114	A	163	ARG	1	0.905	0.933	21.788	-0.074	-0.074	0.000	0.000	0.000	0.000
115	A	164	GLY	0	0.054	0.030	26.474	0.004	0.004	0.000	0.000	0.000	0.000
116	A	165	THR	0	-0.066	-0.028	29.910	0.003	0.003	0.000	0.000	0.000	0.000
117	A	166	GLU	-1	-0.851	-0.929	30.175	0.054	0.054	0.000	0.000	0.000	0.000
118	A	167	LYS	1	0.914	0.969	32.030	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	168	SER	0	0.040	0.022	29.852	0.000	0.000	0.000	0.000	0.000	0.000
120	A	169	SER	0	-0.028	-0.017	29.225	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	170	VAL	0	-0.012	0.008	29.292	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	171	ARG	1	0.890	0.956	29.685	0.067	0.067	0.000	0.000	0.000	0.000
123	A	172	GLU	-1	-0.788	-0.893	24.116	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	173	LEU	0	-0.069	-0.026	26.392	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	174	HIS	0	0.029	0.014	20.971	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	175	ILE	0	0.006	0.006	21.699	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	176	ALA	0	-0.012	-0.018	18.822	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	177	TYR	0	0.005	0.017	16.657	0.014	0.014	0.000	0.000	0.000	0.000
129	A	178	ARG	1	0.864	0.921	17.106	0.342	0.342	0.000	0.000	0.000	0.000
130	A	179	TYR	0	0.032	0.026	18.593	0.012	0.012	0.000	0.000	0.000	0.000
131	A	180	GLY	0	0.033	0.019	19.790	0.021	0.021	0.000	0.000	0.000	0.000
132	A	181	GLU	-1	-0.885	-0.938	21.698	-0.120	-0.120	0.000	0.000	0.000	0.000
133	A	182	HIS	0	0.030	0.019	22.699	0.028	0.028	0.000	0.000	0.000	0.000
134	A	183	TYR	0	-0.016	-0.043	21.554	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	184	ASP	-1	-0.766	-0.865	22.374	-0.266	-0.266	0.000	0.000	0.000	0.000
136	A	185	SER	0	-0.023	-0.036	23.471	0.006	0.006	0.000	0.000	0.000	0.000
137	A	186	VAL	0	0.020	0.018	19.966	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	187	ARG	1	0.802	0.879	23.040	0.172	0.172	0.000	0.000	0.000	0.000
139	A	188	ARG	1	0.918	0.951	23.957	0.139	0.139	0.000	0.000	0.000	0.000
140	A	189	ILE	0	-0.027	0.001	21.635	0.004	0.004	0.000	0.000	0.000	0.000
141	A	190	ASN	0	-0.006	0.000	25.686	0.007	0.007	0.000	0.000	0.000	0.000
142	A	0	NME	0	0.009	0.008	28.469	0.002	0.002	0.000	0.000	0.000	0.000
143	A	2003	HOH	0	-0.053	-0.027	4.189	0.008	0.038	0.000	-0.006	-0.024	0.000
144	A	2004	HOH	0	0.053	0.036	12.089	0.005	0.005	0.000	0.000	0.000	0.000
145	A	2005	HOH	0	0.036	0.030	15.712	0.001	0.001	0.000	0.000	0.000	0.000
146	A	2006	HOH	0	0.007	0.002	17.471	0.001	0.001	0.000	0.000	0.000	0.000
147	A	2007	HOH	0	-0.030	-0.032	18.380	0.013	0.013	0.000	0.000	0.000	0.000
148	A	2008	HOH	0	-0.013	-0.013	19.372	0.011	0.011	0.000	0.000	0.000	0.000
149	A	2009	HOH	0	0.052	0.045	13.707	0.009	0.009	0.000	0.000	0.000	0.000
150	A	2010	HOH	0	-0.036	-0.021	9.283	0.070	0.070	0.000	0.000	0.000	0.000
151	A	2013	HOH	0	0.009	0.006	20.602	0.006	0.006	0.000	0.000	0.000	0.000
152	A	2014	HOH	0	-0.031	-0.023	26.625	0.007	0.007	0.000	0.000	0.000	0.000
153	A	2016	HOH	0	-0.041	-0.025	29.156	0.006	0.006	0.000	0.000	0.000	0.000
154	A	2017	HOH	0	0.027	0.017	30.311	0.005	0.005	0.000	0.000	0.000	0.000
155	A	2018	HOH	0	-0.053	-0.041	26.286	0.008	0.008	0.000	0.000	0.000	0.000
156	A	2019	HOH	0	-0.054	-0.041	25.703	0.002	0.002	0.000	0.000	0.000	0.000
157	A	2022	HOH	0	-0.015	-0.020	30.447	0.002	0.002	0.000	0.000	0.000	0.000
158	A	2024	HOH	0	0.037	0.026	30.490	0.001	0.001	0.000	0.000	0.000	0.000
159	A	2025	HOH	0	-0.045	-0.054	26.913	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	2026	HOH	0	-0.078	-0.092	35.104	0.001	0.001	0.000	0.000	0.000	0.000
161	A	2027	HOH	0	0.007	0.008	33.895	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	2028	HOH	0	-0.014	-0.023	28.463	0.002	0.002	0.000	0.000	0.000	0.000
163	A	2030	HOH	0	-0.012	-0.018	35.489	0.000	0.000	0.000	0.000	0.000	0.000
164	A	2031	HOH	0	0.023	0.013	37.656	0.000	0.000	0.000	0.000	0.000	0.000
165	A	2032	HOH	0	-0.009	-0.015	26.296	0.003	0.003	0.000	0.000	0.000	0.000
166	A	2034	HOH	0	-0.008	0.007	35.260	0.001	0.001	0.000	0.000	0.000	0.000
167	A	2035	HOH	0	0.032	0.016	39.073	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	2036	HOH	0	0.085	0.078	37.757	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	2038	HOH	0	0.034	0.036	31.228	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	2039	HOH	0	-0.039	-0.042	31.499	0.004	0.004	0.000	0.000	0.000	0.000
171	A	2041	HOH	0	-0.025	-0.027	35.444	0.000	0.000	0.000	0.000	0.000	0.000
172	A	2042	HOH	0	-0.039	-0.062	38.813	0.000	0.000	0.000	0.000	0.000	0.000
173	A	2045	HOH	0	0.039	0.027	39.802	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	2046	HOH	0	0.023	0.014	34.453	0.004	0.004	0.000	0.000	0.000	0.000
175	A	2047	HOH	0	0.033	0.019	32.002	0.003	0.003	0.000	0.000	0.000	0.000
176	A	2048	HOH	0	0.017	0.009	39.734	0.001	0.001	0.000	0.000	0.000	0.000
177	A	2049	HOH	0	-0.075	-0.068	41.650	0.001	0.001	0.000	0.000	0.000	0.000
178	A	2050	HOH	0	-0.051	-0.041	39.865	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	2051	HOH	0	0.050	0.036	40.784	0.000	0.000	0.000	0.000	0.000	0.000
180	A	2057	HOH	0	-0.005	-0.021	36.624	0.000	0.000	0.000	0.000	0.000	0.000
181	A	2059	HOH	0	-0.018	-0.026	40.108	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	2062	HOH	0	-0.018	-0.004	42.758	0.001	0.001	0.000	0.000	0.000	0.000
183	A	2063	HOH	0	-0.045	-0.044	39.819	0.001	0.001	0.000	0.000	0.000	0.000
184	A	2064	HOH	0	-0.015	-0.019	35.109	0.002	0.002	0.000	0.000	0.000	0.000
185	A	2065	HOH	0	-0.039	-0.034	42.647	0.001	0.001	0.000	0.000	0.000	0.000
186	A	2068	HOH	0	-0.043	-0.029	35.427	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	2069	HOH	0	-0.035	-0.018	43.739	0.000	0.000	0.000	0.000	0.000	0.000
188	A	2070	HOH	0	-0.037	-0.019	44.106	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	2071	HOH	0	-0.028	-0.030	40.311	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	2072	HOH	0	-0.010	-0.016	32.641	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	2073	HOH	0	-0.049	-0.039	32.412	0.002	0.002	0.000	0.000	0.000	0.000
192	A	2074	HOH	0	0.007	-0.002	33.040	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	2075	HOH	0	-0.041	-0.036	33.656	0.001	0.001	0.000	0.000	0.000	0.000
194	A	2076	HOH	0	-0.032	-0.021	37.902	0.002	0.002	0.000	0.000	0.000	0.000
195	A	2078	HOH	0	0.000	-0.003	32.993	0.002	0.002	0.000	0.000	0.000	0.000
196	A	2079	HOH	0	0.032	0.018	42.499	0.000	0.000	0.000	0.000	0.000	0.000
197	A	2080	HOH	0	0.051	0.037	37.901	0.003	0.003	0.000	0.000	0.000	0.000
198	A	2081	HOH	0	-0.048	-0.034	36.924	0.000	0.000	0.000	0.000	0.000	0.000
199	A	2084	HOH	0	-0.028	-0.021	39.928	0.002	0.002	0.000	0.000	0.000	0.000
200	A	2085	HOH	0	0.015	0.014	31.942	0.000	0.000	0.000	0.000	0.000	0.000
201	A	2086	HOH	0	-0.005	-0.006	30.804	0.003	0.003	0.000	0.000	0.000	0.000
202	A	2087	HOH	0	0.019	-0.001	30.560	0.003	0.003	0.000	0.000	0.000	0.000
203	A	2088	HOH	0	0.026	0.013	29.963	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	2089	HOH	0	0.041	0.026	23.507	0.005	0.005	0.000	0.000	0.000	0.000
205	A	2091	HOH	0	-0.001	0.005	19.983	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	2093	HOH	0	-0.059	-0.037	37.052	0.002	0.002	0.000	0.000	0.000	0.000
207	A	2094	HOH	0	0.004	0.001	39.236	0.002	0.002	0.000	0.000	0.000	0.000
208	A	2095	HOH	0	0.035	0.031	36.869	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	2096	HOH	0	0.015	-0.015	13.795	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	2097	HOH	0	0.011	0.008	12.140	0.008	0.008	0.000	0.000	0.000	0.000
211	A	2098	HOH	0	-0.022	-0.025	11.331	0.078	0.078	0.000	0.000	0.000	0.000
212	A	2099	HOH	0	0.000	-0.009	14.736	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	2100	HOH	0	0.043	0.025	8.722	0.070	0.070	0.000	0.000	0.000	0.000
214	A	2102	HOH	0	-0.032	-0.021	13.559	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	2103	HOH	0	-0.037	-0.015	14.177	0.027	0.027	0.000	0.000	0.000	0.000
216	A	2104	HOH	0	0.020	0.017	24.505	0.001	0.001	0.000	0.000	0.000	0.000
217	A	2105	HOH	0	-0.038	-0.031	33.106	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	2107	HOH	0	-0.001	0.005	24.098	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	2108	HOH	0	-0.035	-0.018	24.164	0.003	0.003	0.000	0.000	0.000	0.000
220	A	2110	HOH	0	-0.015	-0.009	23.629	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	2111	HOH	0	0.057	0.033	15.901	0.018	0.018	0.000	0.000	0.000	0.000
222	A	2113	HOH	0	0.042	0.030	28.083	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:GLY)