FMO DATABASE

FMODB ID: LL4Y9

Calculation Name: 7K3N-A-Xray171

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7K3N

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-02

Reference: Y.Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	227
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1158666.948627
FMO2-HF: Nuclear repulsion	1107242.048904
FMO2-HF: Total energy	-51424.899722
FMO2-MP2: Total energy	-51573.836596

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:5:VAL )

Summations of interaction energy for fragment #1(A:5:VAL )

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.
-46.224	-36.912	1.01	-4.112	-6.209	-0.033

Interaction energy analysis for fragmet #1(A:5:VAL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.897 / q_NPA : 0.939

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	7	LEU	0	-0.003	0.018	2.651	-8.386	-5.725	0.270	-1.090	-1.841	-0.006
4	A	8	SER	0	0.034	0.003	5.397	5.782	5.843	-0.001	-0.006	-0.054	0.000
5	A	9	LEU	0	-0.003	0.005	7.452	0.341	0.341	0.000	0.000	0.000	0.000
6	A	10	PRO	0	0.038	0.032	10.498	1.463	1.463	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.005	-0.009	14.104	-0.269	-0.269	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.011	0.005	16.528	0.802	0.802	0.000	0.000	0.000	0.000
9	A	13	GLN	0	0.004	0.015	19.176	0.216	0.216	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.036	0.008	22.531	0.020	0.020	0.000	0.000	0.000	0.000
11	A	15	ARG	1	0.784	0.891	23.481	10.427	10.427	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.761	-0.826	23.182	-11.949	-11.949	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.046	0.001	19.951	-0.130	-0.130	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.010	0.004	21.947	0.608	0.608	0.000	0.000	0.000	0.000
15	A	19	VAL	0	-0.022	-0.003	19.912	0.524	0.524	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.801	0.903	20.033	11.481	11.481	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.045	0.023	19.172	0.025	0.025	0.000	0.000	0.000	0.000
18	A	22	PHE	0	-0.008	-0.021	13.095	-0.438	-0.438	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.051	0.029	18.143	-0.284	-0.284	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.869	-0.909	21.117	-12.477	-12.477	0.000	0.000	0.000	0.000
21	A	25	SER	0	-0.036	-0.024	22.155	0.305	0.305	0.000	0.000	0.000	0.000
22	A	26	VAL	0	0.029	0.001	19.580	-0.823	-0.823	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.837	-0.880	18.530	-15.049	-15.049	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.741	-0.821	17.542	-15.808	-15.808	0.000	0.000	0.000	0.000
25	A	29	VAL	0	0.000	0.014	16.896	-1.275	-1.275	0.000	0.000	0.000	0.000
26	A	30	LEU	0	-0.022	-0.019	13.968	-1.807	-1.807	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.085	-0.043	12.565	-2.839	-2.839	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.738	-0.837	12.558	-20.920	-20.920	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.007	0.027	11.415	-1.619	-1.619	0.000	0.000	0.000	0.000
30	A	34	ARG	1	0.821	0.894	8.213	22.352	22.352	0.000	0.000	0.000	0.000
31	A	35	GLN	0	-0.047	-0.007	7.819	-4.453	-4.453	0.000	0.000	0.000	0.000
32	A	36	HIS	1	0.911	0.935	9.434	20.400	20.400	0.000	0.000	0.000	0.000
33	A	37	LEU	0	-0.063	-0.031	5.223	-2.175	-2.175	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.895	0.950	5.031	32.769	32.769	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.799	-0.869	6.111	-28.601	-28.601	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.052	0.000	7.714	1.943	1.943	0.000	0.000	0.000	0.000
37	A	41	THR	0	0.016	0.025	8.882	2.195	2.195	0.000	0.000	0.000	0.000
38	A	42	CYS	0	-0.010	0.001	9.312	1.674	1.674	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.054	0.033	11.204	-1.064	-1.064	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.090	-0.029	12.322	-0.759	-0.759	0.000	0.000	0.000	0.000
41	A	45	VAL	0	0.014	0.020	14.517	0.851	0.851	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.791	-0.862	18.087	-16.456	-16.456	0.000	0.000	0.000	0.000
43	A	47	VAL	0	0.011	0.012	19.579	0.728	0.728	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.768	-0.848	21.960	-12.332	-12.332	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.929	0.955	25.516	9.651	9.651	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.006	-0.004	28.818	0.082	0.082	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.014	0.008	22.402	0.142	0.142	0.000	0.000	0.000	0.000
48	A	52	LEU	0	0.052	0.022	21.766	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	53	PRO	0	-0.015	-0.006	25.062	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.052	-0.008	26.347	0.382	0.382	0.000	0.000	0.000	0.000
51	A	55	LEU	0	0.001	0.009	20.394	-0.220	-0.220	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.777	-0.826	22.920	-12.131	-12.131	0.000	0.000	0.000	0.000
53	A	57	GLN	0	0.020	0.036	22.276	-0.899	-0.899	0.000	0.000	0.000	0.000
54	A	58	PRO	0	0.047	0.008	20.638	0.251	0.251	0.000	0.000	0.000	0.000
55	A	59	TYR	0	-0.031	0.001	19.614	-0.478	-0.478	0.000	0.000	0.000	0.000
56	A	60	VAL	0	0.015	0.005	13.086	-0.320	-0.320	0.000	0.000	0.000	0.000
57	A	61	PHE	0	-0.016	-0.005	15.554	-0.280	-0.280	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.012	0.008	8.794	-1.513	-1.513	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.842	0.912	12.279	18.056	18.056	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.921	0.968	11.938	17.731	17.731	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.059	-0.027	9.801	1.650	1.650	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.734	-0.861	11.815	-18.376	-18.376	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.013	-0.012	13.541	-0.614	-0.614	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.900	0.964	13.747	16.333	16.333	0.000	0.000	0.000	0.000
65	A	69	THR	0	0.044	0.024	14.503	-0.906	-0.906	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.011	0.015	11.673	0.362	0.362	0.000	0.000	0.000	0.000
67	A	71	PRO	0	0.010	0.025	12.016	0.156	0.156	0.000	0.000	0.000	0.000
68	A	72	HIS	0	0.010	-0.016	9.896	-0.414	-0.414	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.050	0.041	10.810	1.474	1.474	0.000	0.000	0.000	0.000
70	A	74	HIS	0	-0.032	0.011	6.920	-1.679	-1.679	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.007	0.015	8.713	0.639	0.639	0.000	0.000	0.000	0.000
72	A	76	MET	0	-0.031	0.014	6.477	-4.190	-4.190	0.000	0.000	0.000	0.000
73	A	77	VAL	0	0.003	0.004	6.932	3.595	3.595	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.792	-0.880	7.576	-28.617	-28.617	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.008	0.008	9.146	0.389	0.389	0.000	0.000	0.000	0.000
76	A	80	VAL	0	-0.051	-0.009	11.907	0.598	0.598	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.071	0.045	15.689	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.768	-0.823	18.153	-12.775	-12.775	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.057	0.030	21.734	-0.197	-0.197	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.891	-0.922	24.841	-10.422	-10.422	0.000	0.000	0.000	0.000
81	A	85	GLY	0	-0.018	-0.007	27.012	0.292	0.292	0.000	0.000	0.000	0.000
82	A	86	ILE	0	-0.048	-0.012	24.853	-0.193	-0.193	0.000	0.000	0.000	0.000
83	A	87	GLN	0	-0.003	-0.017	20.709	-0.898	-0.898	0.000	0.000	0.000	0.000
84	A	88	TYR	0	-0.014	-0.008	19.650	0.254	0.254	0.000	0.000	0.000	0.000
85	A	89	GLY	0	0.031	-0.001	16.823	-1.172	-1.172	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.930	0.954	17.046	14.957	14.957	0.000	0.000	0.000	0.000
87	A	91	SER	0	-0.003	-0.002	13.634	-0.771	-0.771	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.014	0.019	15.469	1.308	1.308	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.905	-0.931	17.253	-15.550	-15.550	0.000	0.000	0.000	0.000
90	A	94	THR	0	0.011	-0.002	16.137	-1.509	-1.509	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.024	-0.020	12.359	0.414	0.414	0.000	0.000	0.000	0.000
92	A	96	GLY	0	0.059	0.026	15.941	0.378	0.378	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.022	-0.002	15.774	-0.721	-0.721	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.033	-0.022	10.282	-0.554	-0.554	0.000	0.000	0.000	0.000
95	A	99	VAL	0	0.015	0.016	14.151	1.160	1.160	0.000	0.000	0.000	0.000
96	A	100	PRO	0	0.036	0.026	14.404	-1.662	-1.662	0.000	0.000	0.000	0.000
97	A	101	HIS	0	-0.047	-0.003	14.116	-0.197	-0.197	0.000	0.000	0.000	0.000
98	A	102	VAL	0	0.000	-0.001	15.892	-0.577	-0.577	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.044	0.035	18.111	0.906	0.906	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.774	-0.845	19.296	-15.244	-15.244	0.000	0.000	0.000	0.000
101	A	105	ILE	0	0.034	0.030	19.332	-0.930	-0.930	0.000	0.000	0.000	0.000
102	A	106	PRO	0	-0.011	0.010	17.082	0.378	0.378	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.019	0.027	19.383	0.648	0.648	0.000	0.000	0.000	0.000
104	A	108	ALA	0	-0.012	-0.005	18.358	0.379	0.379	0.000	0.000	0.000	0.000
105	A	109	TYR	0	0.049	0.039	12.773	-0.776	-0.776	0.000	0.000	0.000	0.000
106	A	110	ARG	1	0.923	0.970	12.156	21.917	21.917	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.897	0.967	9.601	19.446	19.446	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.014	0.002	5.923	2.611	2.611	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.018	-0.037	2.783	-7.267	-6.712	0.159	-0.212	-0.501	-0.001
110	A	114	LEU	0	-0.027	-0.011	3.066	6.372	7.622	0.113	-0.456	-0.907	-0.001
111	A	115	ARG	1	0.882	0.936	2.787	14.548	17.708	0.346	-1.694	-1.812	-0.019
112	A	116	LYS	0	0.012	0.050	3.136	-3.352	-2.653	0.028	-0.134	-0.593	-0.001
113	A	201	HOH	0	-0.014	-0.021	11.806	0.935	0.935	0.000	0.000	0.000	0.000
114	A	202	HOH	0	0.024	-0.005	8.390	0.023	0.023	0.000	0.000	0.000	0.000
115	A	203	HOH	0	0.002	-0.009	15.016	0.046	0.046	0.000	0.000	0.000	0.000
116	A	204	HOH	0	-0.021	-0.021	19.177	0.228	0.228	0.000	0.000	0.000	0.000
117	A	205	HOH	0	-0.008	-0.014	26.421	0.068	0.068	0.000	0.000	0.000	0.000
118	A	206	HOH	0	-0.030	-0.020	16.716	-0.357	-0.357	0.000	0.000	0.000	0.000
119	A	207	HOH	0	-0.035	-0.024	26.336	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	208	HOH	0	-0.046	-0.050	12.539	0.030	0.030	0.000	0.000	0.000	0.000
121	A	209	HOH	0	-0.015	-0.025	28.354	-0.161	-0.161	0.000	0.000	0.000	0.000
122	A	210	HOH	0	-0.029	-0.022	22.693	0.132	0.132	0.000	0.000	0.000	0.000
123	A	211	HOH	0	-0.044	-0.034	19.646	-0.091	-0.091	0.000	0.000	0.000	0.000
124	A	212	HOH	0	0.033	0.017	9.692	-1.078	-1.078	0.000	0.000	0.000	0.000
125	A	213	HOH	0	-0.013	-0.018	25.678	0.222	0.222	0.000	0.000	0.000	0.000
126	A	214	HOH	0	0.027	0.020	11.140	-0.416	-0.416	0.000	0.000	0.000	0.000
127	A	215	HOH	0	-0.042	-0.038	12.057	-0.622	-0.622	0.000	0.000	0.000	0.000
128	A	216	HOH	0	-0.045	-0.031	21.586	0.316	0.316	0.000	0.000	0.000	0.000
129	A	217	HOH	0	-0.019	-0.029	20.163	-0.364	-0.364	0.000	0.000	0.000	0.000
130	A	218	HOH	0	-0.035	-0.044	18.749	0.248	0.248	0.000	0.000	0.000	0.000
131	A	219	HOH	0	-0.054	-0.050	22.259	-0.165	-0.165	0.000	0.000	0.000	0.000
132	A	220	HOH	0	-0.019	-0.022	20.874	-0.084	-0.084	0.000	0.000	0.000	0.000
133	A	221	HOH	0	-0.033	-0.031	23.207	0.259	0.259	0.000	0.000	0.000	0.000
134	A	222	HOH	0	0.000	-0.011	17.056	-0.063	-0.063	0.000	0.000	0.000	0.000
135	A	223	HOH	0	0.007	0.008	21.377	-0.164	-0.164	0.000	0.000	0.000	0.000
136	A	224	HOH	0	0.013	0.001	12.262	-0.773	-0.773	0.000	0.000	0.000	0.000
137	A	225	HOH	0	-0.048	-0.044	21.933	-0.198	-0.198	0.000	0.000	0.000	0.000
138	A	226	HOH	0	-0.035	-0.033	15.850	0.484	0.484	0.000	0.000	0.000	0.000
139	A	227	HOH	0	-0.049	-0.044	25.466	0.193	0.193	0.000	0.000	0.000	0.000
140	A	228	HOH	0	0.005	-0.002	30.402	0.046	0.046	0.000	0.000	0.000	0.000
141	A	229	HOH	0	0.003	-0.005	26.705	-0.129	-0.129	0.000	0.000	0.000	0.000
142	A	230	HOH	0	-0.014	-0.007	23.114	0.088	0.088	0.000	0.000	0.000	0.000
143	A	231	HOH	0	-0.042	-0.033	16.608	-0.444	-0.444	0.000	0.000	0.000	0.000
144	A	232	HOH	0	-0.014	-0.022	22.040	-0.174	-0.174	0.000	0.000	0.000	0.000
145	A	233	HOH	0	0.030	0.024	32.222	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	234	HOH	0	-0.022	-0.031	18.077	-0.157	-0.157	0.000	0.000	0.000	0.000
147	A	235	HOH	0	0.012	-0.004	26.033	0.116	0.116	0.000	0.000	0.000	0.000
148	A	236	HOH	0	0.009	0.006	20.201	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	237	HOH	0	-0.007	-0.009	13.671	-0.466	-0.466	0.000	0.000	0.000	0.000
150	A	238	HOH	0	0.037	0.027	23.675	-0.204	-0.204	0.000	0.000	0.000	0.000
151	A	239	HOH	0	0.042	0.029	36.278	-0.113	-0.113	0.000	0.000	0.000	0.000
152	A	240	HOH	0	0.011	0.003	15.182	-0.444	-0.444	0.000	0.000	0.000	0.000
153	A	241	HOH	0	-0.038	-0.040	22.919	0.178	0.178	0.000	0.000	0.000	0.000
154	A	242	HOH	0	-0.019	-0.036	12.977	-0.129	-0.129	0.000	0.000	0.000	0.000
155	A	243	HOH	0	-0.016	-0.023	9.227	-0.984	-0.984	0.000	0.000	0.000	0.000
156	A	244	HOH	0	-0.013	-0.034	22.806	-0.067	-0.067	0.000	0.000	0.000	0.000
157	A	245	HOH	0	-0.036	-0.024	15.796	-0.558	-0.558	0.000	0.000	0.000	0.000
158	A	246	HOH	0	0.006	-0.001	7.192	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	247	HOH	0	-0.027	-0.024	27.239	0.038	0.038	0.000	0.000	0.000	0.000
160	A	248	HOH	0	-0.040	-0.026	18.766	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	249	HOH	0	-0.044	-0.037	17.602	-0.480	-0.480	0.000	0.000	0.000	0.000
162	A	250	HOH	0	-0.009	-0.013	24.149	-0.096	-0.096	0.000	0.000	0.000	0.000
163	A	251	HOH	0	0.036	0.019	20.900	-0.260	-0.260	0.000	0.000	0.000	0.000
164	A	252	HOH	0	-0.033	-0.027	22.989	0.221	0.221	0.000	0.000	0.000	0.000
165	A	253	HOH	0	-0.025	-0.034	27.057	0.078	0.078	0.000	0.000	0.000	0.000
166	A	254	HOH	0	0.003	-0.002	28.359	0.110	0.110	0.000	0.000	0.000	0.000
167	A	255	HOH	0	0.001	-0.003	23.797	-0.173	-0.173	0.000	0.000	0.000	0.000
168	A	256	HOH	0	-0.012	-0.019	11.346	-0.636	-0.636	0.000	0.000	0.000	0.000
169	A	257	HOH	0	-0.040	-0.031	17.354	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	258	HOH	0	0.020	0.007	23.404	0.085	0.085	0.000	0.000	0.000	0.000
171	A	259	HOH	0	-0.012	-0.009	23.296	-0.224	-0.224	0.000	0.000	0.000	0.000
172	A	260	HOH	0	0.000	-0.018	19.451	-0.426	-0.426	0.000	0.000	0.000	0.000
173	A	261	HOH	0	-0.005	0.002	13.948	-0.437	-0.437	0.000	0.000	0.000	0.000
174	A	262	HOH	0	0.031	0.018	26.484	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	263	HOH	0	-0.019	-0.031	18.277	0.132	0.132	0.000	0.000	0.000	0.000
176	A	264	HOH	0	-0.040	-0.037	6.285	-1.508	-1.508	0.000	0.000	0.000	0.000
177	A	265	HOH	0	-0.034	-0.027	27.316	0.115	0.115	0.000	0.000	0.000	0.000
178	A	266	HOH	0	-0.010	-0.006	10.552	-0.333	-0.333	0.000	0.000	0.000	0.000
179	A	267	HOH	0	-0.005	-0.013	7.703	0.317	0.317	0.000	0.000	0.000	0.000
180	A	268	HOH	0	0.022	0.010	26.494	0.095	0.095	0.000	0.000	0.000	0.000
181	A	269	HOH	0	0.003	-0.006	24.222	-0.129	-0.129	0.000	0.000	0.000	0.000
182	A	270	HOH	0	-0.037	-0.044	16.074	0.523	0.523	0.000	0.000	0.000	0.000
183	A	271	HOH	0	-0.009	-0.011	24.793	0.188	0.188	0.000	0.000	0.000	0.000
184	A	272	HOH	0	0.010	0.002	7.168	-1.216	-1.216	0.000	0.000	0.000	0.000
185	A	273	HOH	0	-0.045	-0.041	12.649	0.314	0.314	0.000	0.000	0.000	0.000
186	A	274	HOH	0	0.007	-0.003	28.472	-0.083	-0.083	0.000	0.000	0.000	0.000
187	A	275	HOH	0	-0.001	-0.011	16.111	-0.182	-0.182	0.000	0.000	0.000	0.000
188	A	276	HOH	0	-0.023	-0.021	11.872	0.238	0.238	0.000	0.000	0.000	0.000
189	A	277	HOH	0	-0.059	-0.053	26.383	0.102	0.102	0.000	0.000	0.000	0.000
190	A	278	HOH	0	0.037	0.027	10.319	-0.823	-0.823	0.000	0.000	0.000	0.000
191	A	279	HOH	0	0.010	-0.012	23.227	0.003	0.003	0.000	0.000	0.000	0.000
192	A	280	HOH	0	-0.001	-0.003	18.215	-0.172	-0.172	0.000	0.000	0.000	0.000
193	A	281	HOH	0	-0.017	-0.019	8.459	0.635	0.635	0.000	0.000	0.000	0.000
194	A	282	HOH	0	-0.007	-0.003	27.635	0.029	0.029	0.000	0.000	0.000	0.000
195	A	283	HOH	0	-0.001	-0.012	11.959	0.195	0.195	0.000	0.000	0.000	0.000
196	A	284	HOH	0	-0.017	-0.015	11.861	0.611	0.611	0.000	0.000	0.000	0.000
197	A	285	HOH	0	-0.052	-0.040	27.265	0.101	0.101	0.000	0.000	0.000	0.000
198	A	286	HOH	0	-0.011	-0.002	9.614	-0.650	-0.650	0.000	0.000	0.000	0.000
199	A	287	HOH	0	-0.018	-0.016	8.892	0.569	0.569	0.000	0.000	0.000	0.000
200	A	288	HOH	0	-0.051	-0.035	27.447	0.195	0.195	0.000	0.000	0.000	0.000
201	A	289	HOH	0	-0.019	-0.017	28.029	0.146	0.146	0.000	0.000	0.000	0.000
202	A	290	HOH	0	-0.027	-0.026	19.907	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	291	HOH	0	-0.006	-0.006	14.026	-0.040	-0.040	0.000	0.000	0.000	0.000
204	A	292	HOH	0	-0.012	-0.020	23.927	0.055	0.055	0.000	0.000	0.000	0.000
205	A	293	HOH	0	0.022	0.016	15.864	-0.222	-0.222	0.000	0.000	0.000	0.000
206	A	294	HOH	0	-0.009	0.001	22.157	-0.096	-0.096	0.000	0.000	0.000	0.000
207	A	295	HOH	0	-0.033	-0.040	23.598	-0.177	-0.177	0.000	0.000	0.000	0.000
208	A	296	HOH	0	-0.037	-0.027	14.328	0.168	0.168	0.000	0.000	0.000	0.000
209	A	297	HOH	0	-0.040	-0.026	7.367	0.091	0.091	0.000	0.000	0.000	0.000
210	A	298	HOH	0	0.005	-0.002	28.177	0.207	0.207	0.000	0.000	0.000	0.000
211	A	299	HOH	0	-0.037	-0.024	24.864	0.042	0.042	0.000	0.000	0.000	0.000
212	A	300	HOH	0	0.010	0.004	29.951	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	301	HOH	0	-0.032	-0.014	22.241	-0.115	-0.115	0.000	0.000	0.000	0.000
214	A	302	HOH	0	-0.018	-0.014	10.779	-0.540	-0.540	0.000	0.000	0.000	0.000
215	A	303	HOH	0	0.006	-0.008	25.018	0.058	0.058	0.000	0.000	0.000	0.000
216	A	304	HOH	0	0.029	0.019	27.233	-0.162	-0.162	0.000	0.000	0.000	0.000
217	A	305	HOH	0	-0.027	-0.026	20.472	0.156	0.156	0.000	0.000	0.000	0.000
218	A	306	HOH	0	-0.027	-0.015	18.799	0.342	0.342	0.000	0.000	0.000	0.000
219	A	307	HOH	0	0.006	-0.003	17.444	-0.507	-0.507	0.000	0.000	0.000	0.000
220	A	308	HOH	0	-0.011	-0.013	4.631	0.759	0.779	-0.001	-0.001	-0.018	0.000
221	A	309	HOH	0	-0.053	-0.055	3.099	-4.556	-3.650	0.096	-0.519	-0.483	-0.005
222	A	310	HOH	0	-0.025	-0.022	19.210	-0.215	-0.215	0.000	0.000	0.000	0.000
223	A	311	HOH	0	-0.026	-0.016	20.616	-0.289	-0.289	0.000	0.000	0.000	0.000
224	A	312	HOH	0	-0.013	-0.022	23.501	0.124	0.124	0.000	0.000	0.000	0.000
225	A	313	HOH	0	0.035	0.028	25.808	0.036	0.036	0.000	0.000	0.000	0.000
226	A	314	HOH	0	0.002	0.006	21.750	-0.201	-0.201	0.000	0.000	0.000	0.000
227	A	315	HOH	0	-0.020	-0.010	21.176	-0.202	-0.202	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:VAL )