FMO DATABASE

FMODB ID: 22K6R

Calculation Name: 5RV1-B-Xray89

Preferred Name:

Target Type:

Ligand Name: trifluoroacetic acid

ligand 3-letter code: TFA

PDB ID: 5RV1

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	207
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1789501.510346
FMO2-HF: Nuclear repulsion	1723043.237191
FMO2-HF: Total energy	-66458.273155
FMO2-MP2: Total energy	-66652.050331

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.
-1.785	0.855	-0.004	-1.221	-1.415	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 : 0.005 / q_NPA : 0.005

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	0.013	3.621	-0.803	1.837	-0.004	-1.221	-1.415	0.006
4	B	4	ASN	0	-0.004	-0.009	5.900	-0.579	-0.579	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.017	0.018	8.223	-0.237	-0.237	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.013	-0.012	10.167	0.119	0.119	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.012	-0.004	13.877	-0.046	-0.046	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.023	0.010	15.867	0.047	0.047	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.082	-0.063	16.548	0.032	0.032	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.012	0.019	20.998	-0.021	-0.021	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.863	0.924	23.136	0.192	0.192	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.042	-0.008	24.992	0.006	0.006	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.034	-0.007	26.541	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.870	-0.937	25.388	-0.159	-0.159	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.040	-0.020	22.461	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.019	0.022	22.279	0.009	0.009	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.001	0.000	20.610	-0.023	-0.023	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.006	0.006	22.674	0.020	0.020	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.847	0.906	17.837	0.106	0.106	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.040	-0.011	22.754	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.002	-0.015	19.879	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.810	-0.887	20.925	0.083	0.083	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.034	0.004	18.602	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	VAL	0	0.016	0.016	17.373	0.025	0.025	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.815	-0.895	16.076	0.163	0.163	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.764	-0.855	15.071	-0.098	-0.098	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.000	0.002	13.314	-0.013	-0.013	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.847	0.910	11.371	-0.128	-0.128	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.772	0.883	10.349	0.156	0.156	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.069	-0.030	9.584	-0.078	-0.078	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.944	0.988	5.144	-0.333	-0.333	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.023	0.030	7.869	0.150	0.150	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.010	0.001	10.172	0.240	0.240	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.005	-0.005	10.892	0.030	0.030	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.014	0.001	14.596	-0.052	-0.052	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.007	-0.002	16.540	0.012	0.012	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.002	-0.031	20.300	-0.016	-0.016	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.016	0.015	22.724	-0.008	-0.008	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.041	0.038	25.977	0.000	0.000	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.014	-0.009	27.739	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.040	0.016	30.452	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.038	0.013	32.346	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.031	-0.003	26.315	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.854	0.933	28.839	-0.100	-0.100	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.003	0.000	25.525	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.031	0.025	28.310	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.024	0.000	30.297	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.009	0.002	28.904	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.062	0.026	22.940	0.007	0.007	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.015	0.024	24.081	0.014	0.014	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.008	0.007	24.899	0.014	0.014	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.036	-0.028	23.427	0.009	0.009	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.011	-0.004	18.695	0.014	0.014	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.068	0.023	20.669	0.036	0.036	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.929	0.970	22.704	-0.101	-0.101	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.022	0.026	18.423	0.007	0.007	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.046	-0.014	17.799	0.024	0.024	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.025	-0.020	19.627	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.017	-0.008	22.706	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.056	0.042	20.320	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.038	0.035	19.628	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.046	-0.035	22.293	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	63	VAL	0	0.015	0.019	25.252	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.701	-0.823	20.381	0.284	0.284	0.000	0.000	0.000	0.000
65	B	65	SER	0	0.001	-0.005	24.601	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.806	-0.880	26.418	0.110	0.110	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.875	-0.913	27.236	0.159	0.159	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.057	0.018	25.967	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.051	-0.026	28.228	-0.011	-0.011	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.030	-0.001	31.546	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.036	-0.006	30.039	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.088	-0.055	28.557	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.019	0.004	32.334	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.058	-0.032	32.559	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.026	-0.012	27.606	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.982	0.981	32.135	-0.056	-0.056	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.027	0.000	32.606	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	GLY	0	-0.009	-0.001	32.041	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.010	0.013	29.980	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.045	-0.052	24.759	0.006	0.006	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.017	0.022	24.665	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.016	0.016	18.203	0.003	0.003	0.000	0.000	0.000	0.000
83	B	83	LEU	0	0.006	0.013	19.972	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.042	0.020	16.245	0.058	0.058	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.015	0.019	14.441	-0.057	-0.057	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.044	-0.037	14.728	0.011	0.011	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.038	-0.029	12.474	0.094	0.094	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.029	-0.010	12.567	-0.018	-0.018	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.034	0.020	10.847	-0.029	-0.029	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.921	0.990	9.515	-0.765	-0.765	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.016	-0.006	11.387	-0.027	-0.027	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.031	-0.015	15.021	-0.021	-0.021	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.032	0.004	17.969	-0.009	-0.009	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.050	0.006	20.558	-0.037	-0.037	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.004	-0.004	23.718	-0.006	-0.006	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.029	0.013	26.303	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.024	0.010	29.944	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	98	PRO	0	-0.017	0.003	31.621	0.004	0.004	0.000	0.000	0.000	0.000
99	B	99	ASN	0	-0.008	-0.003	34.456	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.082	0.042	36.358	0.000	0.000	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.034	-0.015	37.312	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.763	0.878	36.276	-0.050	-0.050	0.000	0.000	0.000	0.000
103	B	103	GLY	0	-0.001	0.005	40.995	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.824	-0.875	36.782	0.045	0.045	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.822	-0.911	40.499	0.013	0.013	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.035	-0.001	36.376	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.028	-0.016	37.350	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.023	0.005	35.665	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.029	-0.015	31.334	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.887	0.930	31.817	0.013	0.013	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.033	0.016	31.391	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.027	0.010	29.728	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.028	-0.011	26.279	0.008	0.008	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.840	-0.874	26.560	0.004	0.004	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.029	-0.005	24.928	0.006	0.006	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.033	-0.006	22.243	0.013	0.013	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.039	-0.020	21.630	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.040	0.004	22.092	-0.008	-0.008	0.000	0.000	0.000	0.000
119	B	119	HIS	0	0.001	0.002	17.214	0.033	0.033	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.829	-0.895	15.513	-0.089	-0.089	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.015	-0.013	12.758	-0.043	-0.043	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.013	0.025	15.178	0.072	0.072	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.005	0.014	14.701	-0.044	-0.044	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.001	-0.011	17.058	0.035	0.035	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.003	0.015	20.648	-0.018	-0.018	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.005	0.003	23.810	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.020	0.020	25.767	0.007	0.007	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.010	-0.023	28.707	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.017	0.027	29.966	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.032	0.012	31.669	0.007	0.007	0.000	0.000	0.000	0.000
131	B	131	ILE	0	0.005	-0.001	31.336	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.067	-0.023	30.712	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.024	0.010	34.485	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.020	0.000	34.730	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.813	-0.909	35.768	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.023	-0.021	32.249	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.016	0.000	32.618	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.050	0.027	34.527	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.026	-0.027	30.626	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.019	-0.012	28.280	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.821	0.879	30.798	0.034	0.034	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.026	0.015	31.817	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.021	0.004	26.473	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.002	0.009	28.407	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.759	-0.832	29.627	-0.041	-0.041	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.114	-0.061	29.230	0.003	0.003	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.052	-0.014	23.424	0.003	0.003	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.896	0.956	25.406	0.022	0.022	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.012	0.022	19.870	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.041	-0.012	17.546	-0.012	-0.012	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.037	0.016	18.387	0.023	0.023	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.016	-0.008	16.584	-0.028	-0.028	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.015	-0.003	19.409	0.031	0.031	0.000	0.000	0.000	0.000
154	B	154	ALA	0	0.002	-0.001	19.841	-0.017	-0.017	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.019	-0.012	21.929	0.014	0.014	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.023	0.012	24.532	-0.010	-0.010	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.791	-0.892	26.065	-0.008	-0.008	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.871	0.918	28.997	0.046	0.046	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.015	-0.029	30.029	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.002	0.006	30.476	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.018	-0.016	25.450	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.767	-0.857	29.823	-0.052	-0.052	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.948	1.013	32.684	0.012	0.012	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.032	0.003	29.419	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.032	0.006	28.879	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.072	-0.047	31.769	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.016	-0.023	35.347	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.009	0.007	31.285	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.911	-0.931	34.183	-0.056	-0.056	0.000	0.000	0.000	0.000
170	B	212	HOH	0	-0.063	-0.040	11.856	0.040	0.040	0.000	0.000	0.000	0.000
171	B	213	HOH	0	-0.038	-0.032	38.781	0.001	0.001	0.000	0.000	0.000	0.000
172	B	218	HOH	0	-0.005	-0.017	31.544	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	220	HOH	0	-0.007	-0.012	33.678	0.001	0.001	0.000	0.000	0.000	0.000
174	B	228	HOH	0	-0.035	-0.030	11.344	-0.024	-0.024	0.000	0.000	0.000	0.000
175	B	233	HOH	0	-0.043	-0.034	27.665	0.000	0.000	0.000	0.000	0.000	0.000
176	B	245	HOH	0	-0.030	-0.023	31.183	0.002	0.002	0.000	0.000	0.000	0.000
177	B	249	HOH	0	-0.010	-0.034	19.397	-0.014	-0.014	0.000	0.000	0.000	0.000
178	B	252	HOH	0	-0.080	-0.065	25.279	0.005	0.005	0.000	0.000	0.000	0.000
179	B	254	HOH	0	-0.025	-0.035	13.711	0.001	0.001	0.000	0.000	0.000	0.000
180	B	260	HOH	0	0.025	0.000	29.502	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	264	HOH	0	-0.010	-0.013	28.402	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	265	HOH	0	0.015	0.003	24.033	0.006	0.006	0.000	0.000	0.000	0.000
183	B	267	HOH	0	-0.018	-0.021	22.682	0.004	0.004	0.000	0.000	0.000	0.000
184	B	269	HOH	0	-0.001	-0.003	22.167	0.003	0.003	0.000	0.000	0.000	0.000
185	B	270	HOH	0	-0.067	-0.050	29.029	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	271	HOH	0	-0.031	-0.030	22.999	0.006	0.006	0.000	0.000	0.000	0.000
187	B	272	HOH	0	-0.025	-0.024	28.405	0.001	0.001	0.000	0.000	0.000	0.000
188	B	278	HOH	0	-0.019	-0.030	12.501	0.032	0.032	0.000	0.000	0.000	0.000
189	B	279	HOH	0	-0.022	-0.009	27.495	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	281	HOH	0	-0.033	-0.029	22.806	0.000	0.000	0.000	0.000	0.000	0.000
191	B	283	HOH	0	-0.085	-0.063	37.052	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	284	HOH	0	0.020	0.014	27.994	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	291	HOH	0	-0.037	-0.031	28.631	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	301	HOH	0	0.008	-0.015	27.895	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	310	HOH	0	-0.018	-0.012	15.345	0.014	0.014	0.000	0.000	0.000	0.000
196	B	315	HOH	0	-0.042	-0.033	33.975	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	323	HOH	0	-0.019	-0.002	29.526	0.003	0.003	0.000	0.000	0.000	0.000
198	B	324	HOH	0	-0.023	-0.015	31.760	0.001	0.001	0.000	0.000	0.000	0.000
199	B	326	HOH	0	-0.030	-0.032	34.703	0.002	0.002	0.000	0.000	0.000	0.000
200	B	329	HOH	0	-0.012	-0.012	30.136	0.002	0.002	0.000	0.000	0.000	0.000
201	B	332	HOH	0	0.036	0.024	33.728	0.002	0.002	0.000	0.000	0.000	0.000
202	B	333	HOH	0	0.000	-0.018	15.780	0.018	0.018	0.000	0.000	0.000	0.000
203	B	340	HOH	0	0.005	-0.006	30.551	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	342	HOH	0	0.027	0.018	31.620	0.001	0.001	0.000	0.000	0.000	0.000
205	B	343	HOH	0	0.015	0.006	28.326	-0.003	-0.003	0.000	0.000	0.000	0.000
206	B	347	HOH	0	-0.016	-0.028	28.591	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	358	HOH	0	-0.027	-0.018	29.050	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 )