FMO DATABASE

FMODB ID: P8N9Y

Calculation Name: 4QBO-A-Xray29

Preferred Name:

Target Type:

Ligand Name: magnesium ion

ligand 3-letter code: MG

PDB ID: 4QBO

Chain ID: A

ChEMBL ID:

UniProt ID: A7J283

Base Structure: X-ray

Registration Date: 2018-09-06

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	218
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-939200.894289
FMO2-HF: Nuclear repulsion	892342.446324
FMO2-HF: Total energy	-46858.447964
FMO2-MP2: Total energy	-46988.360028

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.
-16.028	-108.959	161.111	-66.531	-1.65	0.06

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 : 0.032 / q_NPA : 0.109

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	-0.019	0.012	3.673	-4.171	-0.879	-0.014	-2.010	-1.269	0.007
4	A	2	ARG	1	0.910	0.976	5.746	-1.172	-1.200	-0.001	-0.004	0.034	0.000
5	A	3	THR	0	0.005	0.014	7.362	0.234	0.234	0.000	0.000	0.000	0.000
6	A	4	GLU	-1	-0.537	-0.857	9.624	0.128	0.128	0.000	0.000	0.000	0.000
7	A	5	LYS	1	0.969	0.993	12.618	0.086	0.086	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.770	-0.877	10.057	0.078	0.078	0.000	0.000	0.000	0.000
9	A	7	ILE	0	-0.006	0.010	13.466	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	8	GLU	-1	-0.742	-0.787	15.705	0.036	0.036	0.000	0.000	0.000	0.000
11	A	9	ASN	0	-0.038	-0.032	15.481	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	10	TYR	0	-0.046	-0.019	17.272	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	11	LEU	0	0.047	0.021	19.085	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.879	0.930	21.083	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.859	0.948	20.537	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.899	0.960	22.317	-0.101	-0.101	0.000	0.000	0.000	0.000
17	A	15	THR	0	0.018	0.013	24.977	0.003	0.003	0.000	0.000	0.000	0.000
18	A	16	LYS	1	0.899	0.969	27.588	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.067	0.037	31.075	0.001	0.001	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.069	-0.025	30.665	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	19	CYS	0	0.004	0.001	24.785	0.008	0.008	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.010	0.008	26.668	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.933	0.967	23.005	0.011	0.011	0.000	0.000	0.000	0.000
24	A	22	PHE	0	0.031	0.021	26.182	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	23	THR	0	-0.025	-0.021	26.659	0.001	0.001	0.000	0.000	0.000	0.000
26	A	24	SER	0	0.018	0.013	28.761	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	25	PRO	0	0.022	0.004	31.773	0.002	0.002	0.000	0.000	0.000	0.000
28	A	26	GLY	0	0.044	0.027	32.362	0.001	0.001	0.000	0.000	0.000	0.000
29	A	27	THR	0	-0.038	-0.014	31.515	0.003	0.003	0.000	0.000	0.000	0.000
30	A	28	ILE	0	-0.022	-0.016	27.431	0.002	0.002	0.000	0.000	0.000	0.000
31	A	29	GLY	0	0.005	0.000	25.773	0.003	0.003	0.000	0.000	0.000	0.000
32	A	30	VAL	0	0.015	0.018	26.842	0.010	0.010	0.000	0.000	0.000	0.000
33	A	31	PRO	0	0.027	0.007	25.144	0.003	0.003	0.000	0.000	0.000	0.000
34	A	32	ASP	-1	-0.509	-0.790	20.540	0.113	0.113	0.000	0.000	0.000	0.000
35	A	33	ARG	1	0.838	0.937	21.533	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	34	ILE	0	0.032	0.020	25.751	0.007	0.007	0.000	0.000	0.000	0.000
37	A	35	VAL	0	-0.040	-0.017	27.313	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	36	VAL	0	0.013	0.008	29.817	0.000	0.000	0.000	0.000	0.000	0.000
39	A	37	MET	0	-0.007	-0.002	30.819	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	38	ASN	0	0.004	0.000	34.887	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	39	THR	0	0.002	0.001	35.446	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	40	GLY	0	0.042	0.016	36.777	0.001	0.001	0.000	0.000	0.000	0.000
43	A	41	THR	0	-0.046	-0.009	33.476	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	42	PHE	0	0.018	0.005	30.662	0.002	0.002	0.000	0.000	0.000	0.000
45	A	43	PHE	0	-0.034	-0.011	28.813	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	44	VAL	0	0.048	0.013	22.927	0.010	0.010	0.000	0.000	0.000	0.000
47	A	45	GLU	-1	-0.541	-0.820	20.837	0.129	0.129	0.000	0.000	0.000	0.000
48	A	46	VAL	0	0.167	0.153	16.746	0.023	0.023	0.000	0.000	0.000	0.000
49	A	47	LYS	1	0.918	0.884	16.381	-0.252	-0.252	0.000	0.000	0.000	0.000
50	A	48	ALA	0	0.004	-0.001	10.799	0.010	0.010	0.000	0.000	0.000	0.000
51	A	49	PRO	0	0.013	0.014	10.483	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	50	GLY	0	0.043	0.038	12.214	0.123	0.123	0.000	0.000	0.000	0.000
53	A	51	LYS	1	0.839	0.929	12.275	-0.561	-0.561	0.000	0.000	0.000	0.000
54	A	52	LYS	1	1.042	1.015	15.712	-0.306	-0.306	0.000	0.000	0.000	0.000
55	A	53	PRO	0	0.026	0.022	19.298	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	54	ARG	1	0.947	0.958	19.185	-0.120	-0.120	0.000	0.000	0.000	0.000
57	A	55	PRO	0	0.053	0.026	22.589	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	56	SER	0	0.051	0.027	25.574	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	57	GLN	0	0.011	0.007	21.308	0.011	0.011	0.000	0.000	0.000	0.000
60	A	58	VAL	0	0.012	0.013	25.289	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	59	ALA	0	-0.016	-0.008	27.614	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	60	MET	0	0.029	0.026	28.934	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	61	HIS	0	-0.013	-0.022	25.643	0.009	0.009	0.000	0.000	0.000	0.000
64	A	62	LYS	1	0.899	0.945	30.281	-0.099	-0.099	0.000	0.000	0.000	0.000
65	A	63	LYS	1	0.958	0.993	33.210	-0.060	-0.060	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.019	-0.001	30.819	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	65	LYS	1	0.923	0.964	29.792	-0.117	-0.117	0.000	0.000	0.000	0.000
68	A	66	GLU	-1	-0.937	-0.907	35.494	0.061	0.061	0.000	0.000	0.000	0.000
69	A	67	ALA	0	0.010	0.020	37.971	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	68	GLY	0	0.046	0.032	38.405	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	69	GLN	0	-0.034	0.002	35.119	0.003	0.003	0.000	0.000	0.000	0.000
72	A	70	HIS	0	-0.003	0.007	30.254	0.005	0.005	0.000	0.000	0.000	0.000
73	A	71	VAL	0	-0.011	-0.010	26.768	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	72	TRP	0	-0.019	0.007	25.623	0.007	0.007	0.000	0.000	0.000	0.000
75	A	73	VAL	0	-0.039	-0.033	20.828	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	74	VAL	0	0.004	0.011	19.583	0.009	0.009	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.788	-0.860	15.824	0.442	0.442	0.000	0.000	0.000	0.000
78	A	76	SER	0	0.025	-0.001	15.097	0.083	0.083	0.000	0.000	0.000	0.000
79	A	77	TYR	0	0.000	-0.015	14.219	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	78	GLU	-1	-0.884	-0.937	18.026	0.257	0.257	0.000	0.000	0.000	0.000
81	A	79	SER	0	0.040	-0.004	18.994	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.022	-0.013	19.587	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	81	ASP	-1	-0.755	-0.860	22.048	0.153	0.153	0.000	0.000	0.000	0.000
84	A	82	MET	0	0.029	0.032	22.633	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	83	ALA	0	-0.004	0.009	25.013	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	84	LEU	0	-0.034	-0.022	25.124	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.930	0.973	28.083	-0.099	-0.099	0.000	0.000	0.000	0.000
88	A	86	GLU	-1	-0.807	-0.887	29.728	0.113	0.113	0.000	0.000	0.000	0.000
89	A	87	MET	0	-0.032	-0.005	27.387	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	88	GLU	-1	-0.907	-0.924	30.925	0.071	0.071	0.000	0.000	0.000	0.000
91	A	89	ASN	0	-0.070	-0.041	34.140	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	90	TRP	-1	-0.860	-0.897	33.861	0.063	0.063	0.000	0.000	0.000	0.000
93	A	101	MG2	2	0.253	1.406	19.050	-0.325	-0.325	0.000	0.000	0.000	0.000
94	A	201	HOH	0	-0.011	-0.021	32.249	0.001	0.001	0.000	0.000	0.000	0.000
95	A	202	HOH	0	-0.032	-0.028	24.310	0.005	0.005	0.000	0.000	0.000	0.000
96	A	203	HOH	0	-0.018	-0.020	34.717	0.002	0.002	0.000	0.000	0.000	0.000
97	A	204	HOH	0	-0.014	-0.001	34.414	0.001	0.001	0.000	0.000	0.000	0.000
98	A	205	HOH	0	0.050	0.021	16.435	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	206	HOH	0	-0.031	-0.032	25.393	0.003	0.003	0.000	0.000	0.000	0.000
100	A	207	HOH	0	-0.002	-0.017	30.438	0.003	0.003	0.000	0.000	0.000	0.000
101	A	208	HOH	0	-0.039	-0.029	29.244	0.003	0.003	0.000	0.000	0.000	0.000
102	A	209	HOH	0	-0.017	-0.013	17.342	0.003	0.003	0.000	0.000	0.000	0.000
103	A	210	HOH	0	-0.057	-0.042	38.266	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	211	HOH	0	-0.011	-0.021	33.991	0.000	0.000	0.000	0.000	0.000	0.000
105	A	212	HOH	0	-0.028	-0.023	15.218	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	213	HOH	0	0.020	0.011	11.463	0.003	0.003	0.000	0.000	0.000	0.000
107	A	214	HOH	0	-0.010	-0.008	13.953	0.010	0.010	0.000	0.000	0.000	0.000
108	A	215	HOH	0	0.015	0.012	28.323	0.001	0.001	0.000	0.000	0.000	0.000
109	A	216	HOH	0	-0.036	-0.025	26.284	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	217	HOH	0	0.041	-0.025	17.068	0.001	0.001	0.000	0.000	0.000	0.000
111	A	218	HOH	0	-0.077	-0.066	29.761	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	219	HOH	0	0.034	-0.038	21.799	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	220	HOH	0	-0.008	-0.002	25.132	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	221	HOH	0	0.030	-0.002	27.109	0.002	0.002	0.000	0.000	0.000	0.000
115	A	222	HOH	0	-0.021	-0.019	20.608	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	223	HOH	0	0.024	0.001	9.783	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	224	HOH	0	-0.028	-0.019	23.125	0.002	0.002	0.000	0.000	0.000	0.000
118	A	225	HOH	0	0.052	0.032	16.831	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	226	HOH	0	0.015	0.014	29.076	0.001	0.001	0.000	0.000	0.000	0.000
120	A	227	HOH	0	0.022	0.007	34.197	0.001	0.001	0.000	0.000	0.000	0.000
121	A	228	HOH	0	0.032	0.014	11.662	0.010	0.010	0.000	0.000	0.000	0.000
122	A	229	HOH	0	-0.019	-0.023	28.743	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	231	HOH	0	-0.014	0.010	23.680	0.003	0.003	0.000	0.000	0.000	0.000
124	A	232	HOH	0	-0.042	-0.030	10.008	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	233	HOH	0	-0.055	-0.076	23.759	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	234	HOH	0	0.006	-0.011	7.337	-0.253	-0.253	0.000	0.000	0.000	0.000
127	A	235	HOH	0	-0.029	-0.023	3.982	0.991	1.102	0.000	-0.042	-0.069	0.000
128	A	236	HOH	0	-0.001	-0.001	27.114	0.000	0.000	0.000	0.000	0.000	0.000
129	A	237	HOH	0	0.007	0.014	24.693	0.002	0.002	0.000	0.000	0.000	0.000
130	A	238	HOH	0	-0.020	-0.026	36.856	0.001	0.001	0.000	0.000	0.000	0.000
131	A	239	HOH	0	-0.056	-0.044	41.329	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	240	HOH	0	0.019	0.012	27.805	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	241	HOH	0	-0.008	-0.027	23.151	0.007	0.007	0.000	0.000	0.000	0.000
134	A	242	HOH	0	-0.024	-0.019	13.835	0.010	0.010	0.000	0.000	0.000	0.000
135	A	243	HOH	0	-0.002	0.001	24.689	0.002	0.002	0.000	0.000	0.000	0.000
136	A	244	HOH	0	-0.023	-0.044	39.159	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	245	HOH	0	0.056	0.078	24.317	0.004	0.004	0.000	0.000	0.000	0.000
138	A	246	HOH	0	0.033	0.008	30.780	0.001	0.001	0.000	0.000	0.000	0.000
139	A	247	HOH	0	0.052	0.028	28.352	0.001	0.001	0.000	0.000	0.000	0.000
140	A	248	HOH	0	0.037	0.048	31.104	0.001	0.001	0.000	0.000	0.000	0.000
141	A	249	HOH	0	-0.074	-0.062	26.421	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	250	HOH	0	0.010	-0.003	38.310	0.001	0.001	0.000	0.000	0.000	0.000
143	A	251	HOH	0	0.090	0.056	18.546	0.011	0.011	0.000	0.000	0.000	0.000
144	A	252	HOH	0	-0.024	-0.017	42.394	0.000	0.000	0.000	0.000	0.000	0.000
145	A	253	HOH	0	0.018	0.002	26.931	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	255	HOH	0	-0.038	-0.065	17.941	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	256	HOH	0	0.066	0.042	33.080	0.002	0.002	0.000	0.000	0.000	0.000
148	A	257	HOH	0	-0.070	-0.049	39.474	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	258	HOH	0	0.028	0.011	34.113	0.001	0.001	0.000	0.000	0.000	0.000
150	A	259	HOH	0	-0.009	-0.009	27.156	0.002	0.002	0.000	0.000	0.000	0.000
151	A	260	HOH	0	0.028	0.014	23.700	0.002	0.002	0.000	0.000	0.000	0.000
152	A	261	HOH	0	0.018	0.007	27.323	0.004	0.004	0.000	0.000	0.000	0.000
153	A	262	HOH	0	0.014	0.022	36.954	0.002	0.002	0.000	0.000	0.000	0.000
154	A	263	HOH	0	0.011	0.021	36.260	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	264	HOH	0	0.054	0.020	25.100	0.002	0.002	0.000	0.000	0.000	0.000
156	A	265	HOH	0	-0.023	-0.019	34.731	0.000	0.000	0.000	0.000	0.000	0.000
157	A	267	HOH	0	0.032	0.028	18.442	0.013	0.013	0.000	0.000	0.000	0.000
158	A	268	HOH	0	0.010	0.004	30.374	0.000	0.000	0.000	0.000	0.000	0.000
159	A	269	HOH	0	0.009	0.001	27.084	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	271	HOH	0	-0.059	-0.034	19.398	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	273	HOH	0	-0.005	-0.011	35.626	0.002	0.002	0.000	0.000	0.000	0.000
162	A	274	HOH	0	-0.037	-0.024	23.140	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	275	HOH	0	-0.025	-0.011	42.240	0.000	0.000	0.000	0.000	0.000	0.000
164	A	277	HOH	0	-0.028	-0.036	16.424	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	278	HOH	0	-0.008	-0.033	22.069	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	280	HOH	0	-0.018	-0.020	23.123	0.003	0.003	0.000	0.000	0.000	0.000
167	A	281	HOH	0	0.000	-0.005	16.651	0.017	0.017	0.000	0.000	0.000	0.000
168	A	287	HOH	0	0.028	0.022	30.041	0.001	0.001	0.000	0.000	0.000	0.000
169	A	289	HOH	0	0.039	0.030	39.463	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	290	HOH	0	-0.002	0.006	20.321	0.009	0.009	0.000	0.000	0.000	0.000
171	A	293	HOH	0	0.001	0.004	16.929	0.005	0.005	0.000	0.000	0.000	0.000
172	A	295	HOH	0	0.034	0.035	28.179	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	298	HOH	0	-0.005	-0.004	37.450	0.000	0.000	0.000	0.000	0.000	0.000
174	A	299	HOH	0	-0.002	0.003	19.941	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	300	HOH	0	0.002	-0.002	38.572	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	301	HOH	0	-0.025	-0.038	5.137	0.323	0.350	-0.001	-0.003	-0.024	0.000
177	A	302	HOH	0	0.007	0.007	37.206	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	303	HOH	0	-0.084	-0.073	22.781	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	304	HOH	0	0.025	0.014	15.174	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	305	HOH	0	0.011	0.016	37.186	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	306	HOH	0	0.002	0.005	35.883	0.002	0.002	0.000	0.000	0.000	0.000
182	A	307	HOH	0	-0.028	-0.013	25.948	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	308	HOH	0	-0.006	-0.021	20.608	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	309	HOH	0	0.014	0.004	26.437	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	310	HOH	0	-0.046	-0.041	40.068	0.000	0.000	0.000	0.000	0.000	0.000
186	A	311	HOH	0	0.069	0.065	12.382	0.050	0.050	0.000	0.000	0.000	0.000
187	A	313	HOH	0	0.038	0.044	4.085	-0.420	-0.350	0.001	-0.036	-0.035	0.000
188	A	315	HOH	0	-0.007	-0.003	42.529	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	316	HOH	0	-0.026	-0.064	19.682	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	318	HOH	0	-0.020	-0.042	35.115	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	319	HOH	0	-0.019	-0.022	18.193	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	321	HOH	0	0.035	0.020	24.771	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	322	HOH	0	0.034	0.023	20.279	0.010	0.010	0.000	0.000	0.000	0.000
194	A	323	HOH	0	-0.061	-0.037	9.416	0.104	0.104	0.000	0.000	0.000	0.000
195	A	324	HOH	0	-0.068	-0.086	27.518	0.003	0.003	0.000	0.000	0.000	0.000
196	A	325	HOH	0	-0.003	0.007	36.945	0.000	0.000	0.000	0.000	0.000	0.000
197	A	327	HOH	0	-0.035	-0.015	18.522	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	328	HOH	0	-0.016	0.014	38.804	0.001	0.001	0.000	0.000	0.000	0.000
199	A	330	HOH	0	-0.030	-0.017	17.224	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	331	HOH	0	-0.010	-0.023	12.054	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	333	HOH	0	0.014	-0.009	33.071	0.001	0.001	0.000	0.000	0.000	0.000
202	A	334	HOH	0	0.012	0.005	35.121	0.002	0.002	0.000	0.000	0.000	0.000
203	A	335	HOH	0	-0.024	-0.022	38.845	0.000	0.000	0.000	0.000	0.000	0.000
204	A	337	HOH	0	-0.019	-0.011	34.793	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	338	HOH	0	0.028	0.024	13.592	0.009	0.009	0.000	0.000	0.000	0.000
206	A	339	HOH	0	-0.029	-0.112	1.277	-11.083	-107.486	161.126	-64.436	-0.287	0.053
207	A	340	HOH	0	-0.065	-0.060	17.743	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	341	HOH	0	-0.015	-0.007	28.518	0.000	0.000	0.000	0.000	0.000	0.000
209	A	342	HOH	0	0.024	0.001	39.932	0.000	0.000	0.000	0.000	0.000	0.000
210	A	344	HOH	0	0.000	-0.003	16.335	0.008	0.008	0.000	0.000	0.000	0.000
211	A	345	HOH	0	0.031	0.017	32.345	0.002	0.002	0.000	0.000	0.000	0.000
212	A	347	HOH	0	0.040	0.020	14.796	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	348	HOH	0	-0.027	-0.022	24.931	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	349	HOH	0	0.009	0.005	38.237	0.000	0.000	0.000	0.000	0.000	0.000
215	A	351	HOH	0	0.039	0.062	28.078	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	353	HOH	0	0.017	0.003	20.569	0.012	0.012	0.000	0.000	0.000	0.000
217	A	354	HOH	0	0.020	0.002	17.487	0.002	0.002	0.000	0.000	0.000	0.000
218	A	355	HOH	0	0.076	0.091	20.388	-0.008	-0.008	0.000	0.000	0.000	0.000

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