FMO DATABASE

FMODB ID: K3RN3

Calculation Name: 5RTV-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 3-hydroxy-2-methylbenzoic acid

ligand 3-letter code: PF0

PDB ID: 5RTV

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-27

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	206
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1786820.889887
FMO2-HF: Nuclear repulsion	1720438.633043
FMO2-HF: Total energy	-66382.256843
FMO2-MP2: Total energy	-66575.845684

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(B:1:SER )

Summations of interaction energy for fragment #1(B:1: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.
-1.884	0.684	-0.008	-1.14	-1.42	0.006

Interaction energy analysis for fragmet #1(B:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.002

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	B	3	VAL	0	0.037	0.014	3.640	-0.688	1.880	-0.008	-1.140	-1.420	0.006
4	B	4	ASN	0	-0.001	-0.009	6.001	-0.625	-0.625	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.021	0.020	8.069	-0.257	-0.257	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.014	-0.013	10.071	0.121	0.121	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.018	-0.001	13.831	-0.056	-0.056	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.019	0.006	15.758	0.051	0.051	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.081	-0.059	16.626	0.029	0.029	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.018	0.021	20.868	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.857	0.924	22.954	0.193	0.193	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.043	-0.010	24.900	0.006	0.006	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.035	-0.006	26.494	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.868	-0.944	25.396	-0.161	-0.161	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.046	-0.021	22.412	-0.022	-0.022	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.017	0.020	22.252	0.010	0.010	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.003	0.006	20.657	-0.021	-0.021	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.011	0.009	22.751	0.021	0.021	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.838	0.901	17.764	0.069	0.069	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.041	-0.010	22.841	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.006	-0.013	19.952	-0.006	-0.006	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.814	-0.891	20.993	0.107	0.107	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.038	0.006	18.729	0.005	0.005	0.000	0.000	0.000	0.000
24	B	24	VAL	0	0.020	0.017	17.448	0.029	0.029	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.815	-0.898	16.163	0.212	0.212	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.775	-0.856	15.134	-0.046	-0.046	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.000	0.002	13.392	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.843	0.910	11.447	-0.154	-0.154	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.779	0.885	10.419	0.117	0.117	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.072	-0.033	9.566	-0.058	-0.058	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.957	0.997	5.160	-0.548	-0.548	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.014	0.024	8.039	0.160	0.160	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.018	0.003	10.200	0.245	0.245	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.012	-0.012	10.911	0.027	0.027	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.007	0.006	14.596	-0.047	-0.047	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.011	-0.005	16.668	0.009	0.009	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.003	-0.029	20.440	-0.012	-0.012	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.014	0.017	22.849	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.032	0.033	26.118	0.000	0.000	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.022	-0.001	27.872	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.027	0.008	30.566	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.032	0.013	32.488	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.036	-0.006	26.460	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.861	0.939	28.987	-0.104	-0.104	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.004	-0.001	25.650	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.034	0.026	28.414	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.032	0.005	30.341	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.008	0.006	28.995	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.072	0.031	23.044	0.008	0.008	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.014	0.019	24.166	0.015	0.015	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.008	0.011	25.001	0.014	0.014	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.036	-0.030	23.499	0.010	0.010	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.014	-0.001	18.770	0.017	0.017	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.064	0.018	20.753	0.038	0.038	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.925	0.969	22.762	-0.115	-0.115	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.018	0.026	18.479	0.007	0.007	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.042	-0.015	17.850	0.027	0.027	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.024	-0.018	19.667	-0.009	-0.009	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.018	-0.008	22.747	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.058	0.044	20.398	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.035	0.036	19.702	-0.014	-0.014	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.041	-0.034	22.389	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.005	0.005	25.326	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.732	-0.847	20.539	0.287	0.287	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.021	-0.019	24.722	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.817	-0.889	26.554	0.113	0.113	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.913	-0.945	27.377	0.149	0.149	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.047	0.008	26.033	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.031	-0.014	28.304	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.030	-0.002	31.625	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.038	-0.007	30.108	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.091	-0.058	28.615	-0.010	-0.010	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.020	0.004	32.369	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.057	-0.033	32.591	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.028	-0.013	27.654	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	76	LYS	1	1.000	0.994	32.190	-0.051	-0.051	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.024	-0.001	32.619	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.002	0.010	32.031	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.002	0.020	29.970	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.045	-0.051	24.766	0.006	0.006	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.013	0.025	24.691	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.017	0.015	18.240	0.005	0.005	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.009	0.006	19.982	-0.006	-0.006	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.041	0.018	16.378	0.058	0.058	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.015	0.020	14.490	-0.054	-0.054	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.036	-0.029	14.783	0.021	0.021	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.040	-0.031	12.523	0.097	0.097	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.028	-0.008	12.613	-0.008	-0.008	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.035	0.021	10.961	-0.022	-0.022	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.918	0.988	9.527	-0.752	-0.752	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.016	-0.004	11.380	-0.029	-0.029	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.032	-0.015	15.019	-0.015	-0.015	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.024	0.007	18.086	-0.012	-0.012	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.047	0.004	20.556	-0.035	-0.035	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.007	-0.001	23.719	-0.008	-0.008	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.026	0.013	26.302	0.000	0.000	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.030	0.016	29.992	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	98	PRO	0	0.001	0.015	31.718	0.005	0.005	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.003	0.005	34.698	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.086	0.042	36.548	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.047	-0.021	37.467	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.765	0.879	36.373	-0.053	-0.053	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.006	0.012	41.138	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.818	-0.863	36.907	0.047	0.047	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.818	-0.915	40.607	0.013	0.013	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.033	0.002	36.554	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.031	-0.017	37.364	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.022	0.006	35.705	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.036	-0.020	31.406	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.877	0.931	31.810	0.015	0.015	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.024	0.013	31.386	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.025	0.009	29.708	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.026	-0.011	26.269	0.008	0.008	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.877	-0.919	26.556	0.002	0.002	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.023	-0.006	24.923	0.004	0.004	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.028	-0.010	22.230	0.012	0.012	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.038	-0.016	21.617	-0.014	-0.014	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.036	0.008	22.113	-0.012	-0.012	0.000	0.000	0.000	0.000
119	B	119	HIS	0	0.000	-0.001	17.199	0.029	0.029	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.835	-0.900	15.542	-0.129	-0.129	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.018	-0.014	12.753	-0.040	-0.040	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.007	0.028	15.168	0.072	0.072	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.008	0.014	14.812	-0.043	-0.043	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.005	-0.010	17.178	0.033	0.033	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.000	0.015	20.781	-0.017	-0.017	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.009	0.005	23.923	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.018	0.019	25.901	0.008	0.008	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.014	-0.023	28.822	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.012	0.022	30.051	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.034	0.017	31.770	0.007	0.007	0.000	0.000	0.000	0.000
131	B	131	ILE	0	0.000	-0.006	31.397	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.072	-0.024	30.726	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.028	0.011	34.592	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.022	-0.002	34.815	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.811	-0.909	35.877	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.028	-0.022	32.332	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.003	-0.006	32.726	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.068	0.041	34.663	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.027	-0.030	30.735	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.019	-0.013	28.383	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.798	0.861	30.784	0.032	0.032	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.022	0.017	31.802	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.016	0.005	26.427	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.007	0.005	28.369	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.765	-0.833	29.573	-0.042	-0.042	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.115	-0.064	29.143	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.055	-0.019	23.399	0.002	0.002	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.920	0.970	25.403	0.030	0.030	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.020	0.017	19.854	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.027	-0.006	17.564	-0.006	-0.006	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.034	0.012	18.376	0.024	0.024	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.022	-0.010	16.541	-0.028	-0.028	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.022	0.000	19.508	0.032	0.032	0.000	0.000	0.000	0.000
154	B	154	ALA	0	0.003	0.001	19.944	-0.015	-0.015	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.022	-0.017	22.030	0.012	0.012	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.020	0.012	24.610	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.794	-0.893	26.163	0.004	0.004	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.872	0.916	29.009	0.033	0.033	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.011	-0.025	30.099	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.008	0.004	30.634	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.016	-0.016	25.538	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.762	-0.858	29.917	-0.042	-0.042	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.950	1.012	32.741	0.006	0.006	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.040	0.003	29.503	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.038	0.007	28.958	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.068	-0.037	31.843	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.012	-0.024	35.406	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.022	-0.002	31.289	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.906	-0.929	34.115	-0.053	-0.053	0.000	0.000	0.000	0.000
170	B	213	HOH	0	-0.067	-0.046	11.861	0.039	0.039	0.000	0.000	0.000	0.000
171	B	218	HOH	0	-0.038	-0.031	38.863	0.001	0.001	0.000	0.000	0.000	0.000
172	B	226	HOH	0	-0.006	-0.013	33.747	0.001	0.001	0.000	0.000	0.000	0.000
173	B	235	HOH	0	-0.034	-0.029	11.435	-0.028	-0.028	0.000	0.000	0.000	0.000
174	B	236	HOH	0	-0.043	-0.034	27.671	0.000	0.000	0.000	0.000	0.000	0.000
175	B	241	HOH	0	-0.019	-0.021	22.739	0.004	0.004	0.000	0.000	0.000	0.000
176	B	248	HOH	0	-0.051	-0.051	33.993	0.002	0.002	0.000	0.000	0.000	0.000
177	B	253	HOH	0	-0.042	-0.030	34.860	0.001	0.001	0.000	0.000	0.000	0.000
178	B	255	HOH	0	-0.026	-0.035	13.752	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	256	HOH	0	-0.011	-0.034	19.495	-0.014	-0.014	0.000	0.000	0.000	0.000
180	B	259	HOH	0	0.016	0.004	24.057	0.006	0.006	0.000	0.000	0.000	0.000
181	B	263	HOH	0	-0.010	-0.012	28.527	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	264	HOH	0	-0.035	-0.029	31.094	0.002	0.002	0.000	0.000	0.000	0.000
183	B	267	HOH	0	-0.069	-0.052	29.116	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	271	HOH	0	-0.031	-0.029	23.101	0.006	0.006	0.000	0.000	0.000	0.000
185	B	275	HOH	0	-0.033	-0.030	22.915	0.002	0.002	0.000	0.000	0.000	0.000
186	B	276	HOH	0	0.023	0.000	29.600	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	279	HOH	0	-0.022	-0.008	27.461	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	281	HOH	0	-0.024	-0.023	28.380	0.001	0.001	0.000	0.000	0.000	0.000
189	B	282	HOH	0	-0.084	-0.062	37.037	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	297	HOH	0	0.022	0.012	28.096	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	298	HOH	0	-0.018	-0.031	12.499	0.033	0.033	0.000	0.000	0.000	0.000
192	B	300	HOH	0	0.001	-0.003	22.176	0.003	0.003	0.000	0.000	0.000	0.000
193	B	310	HOH	0	-0.019	-0.013	34.237	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	314	HOH	0	-0.015	-0.009	15.361	0.015	0.015	0.000	0.000	0.000	0.000
195	B	317	HOH	0	0.008	-0.014	28.014	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	321	HOH	0	0.002	0.003	31.652	0.003	0.003	0.000	0.000	0.000	0.000
197	B	324	HOH	0	-0.018	-0.002	29.569	0.003	0.003	0.000	0.000	0.000	0.000
198	B	326	HOH	0	0.035	0.024	33.814	0.002	0.002	0.000	0.000	0.000	0.000
199	B	330	HOH	0	0.002	-0.013	34.800	0.002	0.002	0.000	0.000	0.000	0.000
200	B	331	HOH	0	0.000	-0.019	15.802	0.020	0.020	0.000	0.000	0.000	0.000
201	B	339	HOH	0	0.017	0.008	30.066	0.002	0.002	0.000	0.000	0.000	0.000
202	B	341	HOH	0	-0.001	-0.005	35.451	0.000	0.000	0.000	0.000	0.000	0.000
203	B	345	HOH	0	0.015	0.004	28.373	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	350	HOH	0	0.006	-0.005	30.595	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	354	HOH	0	-0.015	-0.027	28.700	0.000	0.000	0.000	0.000	0.000	0.000
206	B	363	HOH	0	-0.029	-0.020	28.897	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER )