FMO DATABASE

FMODB ID: Q8GGY

Calculation Name: 6YWM-A-Xray128

Preferred Name:

Target Type:

Ligand Name: 2-(n-morpholino)-ethanesulfonic acid

ligand 3-letter code: MES

PDB ID: 6YWM

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-09

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	206
LigandResidueName	MES
LigandFragmentNumber	173
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1866183.692253
FMO2-HF: Nuclear repulsion	1797358.816788
FMO2-HF: Total energy	-68824.875466
FMO2-MP2: Total energy	-69023.564478

3D Structure

Snapshot

Ligand structure

MES

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.
-138.611	-136.348	79.022	-29.093	-52.190	0.061

Interactive mode: IFIE and PIEDA for fragment #173(A:201:MES )

Summations of interaction energy for fragment #173(A:201:MES )

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.
-138.611	-136.348	79.022	-29.093	-52.19	-0.061

Interaction energy analysis for fragmet #173(A:201:MES )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : 0.026

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].
1	A	1	HIS	1	0.849	0.910	28.306	-0.050	-0.050	0.000	0.000	0.000	0.000
2	A	2	MET	0	0.041	0.023	25.953	-0.009	-0.009	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.062	0.041	23.558	-0.018	-0.018	0.000	0.000	0.000	0.000
4	A	4	ASN	0	0.026	0.012	21.671	0.011	0.011	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.018	0.019	22.742	0.060	0.060	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.007	0.009	17.121	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.018	-0.002	21.999	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.004	-0.001	21.952	0.067	0.067	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.066	-0.046	16.066	0.165	0.165	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.023	0.017	20.109	-0.203	-0.203	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.821	0.914	20.268	-1.356	-1.356	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.031	0.005	16.959	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.050	0.003	20.574	-0.108	-0.108	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.880	-0.955	22.819	1.387	1.387	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.055	-0.037	19.141	-0.149	-0.149	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.013	0.019	16.051	0.144	0.144	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.018	0.004	17.651	-0.214	-0.214	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.014	0.012	13.672	0.433	0.433	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.852	0.908	15.389	-2.042	-2.042	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.064	-0.025	14.845	0.120	0.120	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.019	0.000	14.375	-0.464	-0.464	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.841	-0.928	12.530	1.759	1.759	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.032	0.016	8.890	-0.376	-0.376	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.006	0.001	11.526	-0.452	-0.452	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.891	-0.954	13.997	0.229	0.229	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.828	-0.876	15.084	1.405	1.405	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.022	0.006	14.866	-0.109	-0.109	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.872	0.940	16.541	0.376	0.376	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.838	0.917	19.445	-0.882	-0.882	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.050	-0.013	19.074	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.932	0.972	20.417	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.012	0.004	16.714	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.010	-0.023	19.135	-0.261	-0.261	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.000	-0.003	14.393	-0.242	-0.242	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.002	0.007	11.435	0.426	0.426	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.004	-0.001	8.184	-0.676	-0.676	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.018	-0.032	4.702	-0.183	-0.056	-0.001	-0.008	-0.119	0.000
38	A	38	ALA	0	-0.004	0.017	2.669	-1.203	0.305	2.246	-1.349	-2.405	0.012
39	A	39	ALA	0	0.049	0.017	2.174	-27.040	-26.564	8.475	-3.952	-5.000	-0.064
40	A	40	ASN	0	0.037	-0.005	1.718	1.793	2.121	8.155	-2.817	-5.667	-0.031
41	A	41	VAL	0	0.037	0.013	3.429	2.423	2.707	0.024	0.032	-0.340	0.000
42	A	42	TYR	0	0.010	0.003	6.364	1.691	1.691	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.019	0.007	5.305	0.779	0.779	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.853	0.926	4.477	8.516	8.722	-0.001	-0.036	-0.169	0.000
45	A	45	HIS	0	0.003	-0.015	2.479	-16.056	-14.383	1.235	-1.106	-1.802	-0.018
46	A	46	GLY	0	0.023	0.006	3.230	2.964	3.392	0.029	-0.124	-0.333	0.000
47	A	47	GLY	0	0.019	0.002	3.143	3.230	3.639	0.013	-0.085	-0.337	0.000
48	A	48	GLY	0	-0.004	0.010	3.183	-7.997	-6.919	0.068	-0.516	-0.629	-0.004
49	A	49	VAL	0	0.029	0.005	4.450	-1.931	-1.490	0.000	-0.045	-0.396	0.000
50	A	50	ALA	0	0.037	0.033	2.111	0.279	0.454	2.063	-0.734	-1.503	-0.004
51	A	51	GLY	0	-0.015	-0.007	4.044	2.814	2.983	0.000	-0.029	-0.140	0.000
52	A	52	ALA	0	-0.035	-0.013	5.704	1.463	1.463	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.042	0.010	7.153	0.570	0.570	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.067	0.020	7.594	1.218	1.218	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.932	0.969	9.227	4.509	4.509	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.011	0.031	11.493	0.438	0.438	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.002	0.014	12.113	0.294	0.294	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.019	-0.015	14.267	0.067	0.067	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.000	-0.001	11.660	-0.400	-0.400	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.015	0.018	13.074	-0.231	-0.231	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.019	0.027	8.857	-0.623	-0.623	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.029	-0.028	7.111	-1.750	-1.750	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.008	0.003	10.230	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.729	-0.846	13.468	-2.591	-2.591	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.012	-0.019	8.924	-0.236	-0.236	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.819	-0.896	10.504	-5.861	-5.861	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.918	-0.943	12.329	-2.163	-2.163	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.023	-0.001	12.193	0.283	0.283	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.030	-0.018	9.883	0.229	0.229	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.048	-0.020	13.265	0.235	0.235	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.042	-0.005	16.429	0.326	0.326	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.089	-0.054	15.734	0.459	0.459	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.022	0.031	15.154	0.178	0.178	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.050	-0.039	11.100	-0.243	-0.243	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.037	-0.010	8.554	0.639	0.639	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.975	0.989	11.134	0.518	0.518	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.028	0.012	8.225	-0.182	-0.182	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.021	0.013	8.997	0.297	0.297	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	0.004	10.515	0.315	0.315	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.030	-0.048	10.133	0.039	0.039	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.043	0.002	11.416	-0.278	-0.278	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.011	0.012	12.174	-0.088	-0.088	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.012	0.015	11.366	-0.130	-0.130	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.055	0.025	14.684	0.476	0.476	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.021	-0.006	14.209	-0.404	-0.404	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.053	-0.050	14.002	0.236	0.236	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.045	-0.038	16.460	0.111	0.111	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.023	-0.003	12.750	0.214	0.214	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.023	0.009	15.638	0.322	0.322	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.894	0.986	17.635	-0.137	-0.137	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.043	0.013	16.367	-0.292	-0.292	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.031	-0.020	9.843	0.294	0.294	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.033	0.006	11.757	-0.344	-0.344	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.038	0.004	7.697	-1.042	-1.042	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.020	0.005	7.449	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.044	0.004	5.193	-0.265	-0.265	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.066	0.035	4.408	-0.615	-0.462	-0.001	-0.017	-0.135	0.000
98	A	98	PRO	0	-0.016	0.000	5.369	-3.169	-3.114	-0.001	-0.003	-0.051	0.000
99	A	99	ASN	0	-0.005	-0.009	5.377	6.776	6.776	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.059	0.018	6.503	-1.729	-1.729	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.024	-0.008	7.034	-1.017	-1.017	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.865	0.943	8.442	3.250	3.250	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.018	0.013	10.795	-0.294	-0.294	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.868	-0.921	8.302	-2.332	-2.332	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.786	-0.902	11.708	2.855	2.855	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.065	0.015	10.742	0.410	0.410	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.060	-0.012	11.600	0.686	0.686	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.007	-0.009	10.633	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.031	-0.019	6.707	0.185	0.185	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.921	0.962	9.584	-2.440	-2.440	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.007	0.006	12.367	-0.095	-0.095	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.012	0.002	7.897	-0.405	-0.405	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.036	0.001	8.459	-0.293	-0.293	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.857	-0.926	11.539	1.432	1.432	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.048	-0.006	11.531	-0.960	-0.960	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.064	0.010	9.239	-0.300	-0.300	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.026	-0.005	14.597	-0.223	-0.223	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.044	-0.009	17.484	-0.264	-0.264	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.004	-0.004	16.363	-0.247	-0.247	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.932	-0.965	19.297	0.929	0.929	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.004	-0.014	19.429	0.149	0.149	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.022	0.023	13.783	-0.223	-0.223	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.021	0.011	12.977	0.178	0.178	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.017	0.001	10.015	-0.420	-0.420	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.027	0.002	5.653	-0.386	-0.386	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.004	-0.006	7.093	-0.461	-0.461	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.011	0.012	3.966	6.352	6.787	0.005	-0.110	-0.330	0.000
128	A	128	SER	0	0.018	-0.022	2.326	-8.213	-7.355	4.133	-2.087	-2.903	0.020
129	A	129	ALA	0	-0.002	0.014	3.312	-2.862	-4.136	0.529	1.893	-1.148	0.001
130	A	130	GLY	0	0.011	0.015	1.992	-9.813	-12.688	7.358	-1.976	-2.508	0.018
131	A	131	ILE	0	-0.029	-0.036	2.136	-5.263	-6.319	3.802	1.492	-4.238	-0.001
132	A	132	PHE	0	-0.033	-0.015	2.358	-30.389	-25.801	13.191	-5.261	-12.518	-0.031
133	A	133	GLY	0	0.034	0.021	3.914	-4.121	-3.872	0.014	-0.047	-0.216	0.000
134	A	134	ALA	0	0.016	0.016	5.190	-3.223	-3.215	-0.001	-0.002	-0.005	0.000
135	A	135	ASP	-1	-0.817	-0.919	6.880	7.948	7.948	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.005	-0.018	7.781	0.418	0.418	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.018	0.010	9.322	-0.112	-0.112	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.005	0.011	10.746	-0.531	-0.531	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.019	-0.025	6.946	-1.501	-1.501	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.001	-0.003	9.950	-0.494	-0.494	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.888	0.932	12.673	-3.632	-3.632	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.009	0.012	11.641	-0.514	-0.514	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.013	0.003	11.470	-0.712	-0.712	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.031	-0.012	13.204	-0.604	-0.604	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.765	-0.839	16.663	2.518	2.518	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.090	-0.045	14.494	-0.478	-0.478	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.047	-0.012	13.805	-0.372	-0.372	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.908	0.947	16.904	-1.562	-1.562	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.017	0.012	18.259	-0.058	-0.058	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.045	-0.011	19.220	0.273	0.273	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.033	0.011	13.490	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.009	-0.004	15.869	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.034	0.003	10.601	0.107	0.107	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.012	-0.005	11.386	-0.585	-0.585	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.002	0.007	10.057	1.407	1.407	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.019	0.004	10.397	-0.848	-0.848	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.803	-0.907	11.644	2.966	2.966	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.968	0.987	13.462	-1.383	-1.383	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.049	0.021	16.481	-0.039	-0.039	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.016	0.015	9.562	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.023	-0.003	14.074	0.058	0.058	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.857	-0.936	15.329	2.411	2.411	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.837	0.922	15.805	-3.091	-3.091	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.022	-0.008	11.552	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.009	0.006	16.039	-0.149	-0.149	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.035	-0.020	19.170	-0.254	-0.254	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.005	0.002	17.704	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.008	-0.001	18.202	-0.137	-0.137	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.056	-0.039	20.299	-0.208	-0.208	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.928	-0.967	22.804	1.983	1.983	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.115	-0.043	22.203	-0.139	-0.139	0.000	0.000	0.000	0.000
172	A	172	LYS	0	-0.024	0.001	23.128	0.132	0.132	0.000	0.000	0.000	0.000
174	A	306	HOH	0	0.015	0.017	21.570	0.044	0.044	0.000	0.000	0.000	0.000
175	A	309	HOH	0	-0.003	-0.002	13.076	-0.218	-0.218	0.000	0.000	0.000	0.000
176	A	313	HOH	0	-0.041	-0.037	16.567	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	315	HOH	0	-0.010	-0.007	17.575	-0.075	-0.075	0.000	0.000	0.000	0.000
178	A	318	HOH	0	-0.058	-0.042	19.585	0.046	0.046	0.000	0.000	0.000	0.000
179	A	319	HOH	0	-0.011	-0.011	16.536	0.115	0.115	0.000	0.000	0.000	0.000
180	A	321	HOH	0	-0.048	-0.031	21.539	-0.057	-0.057	0.000	0.000	0.000	0.000
181	A	324	HOH	0	-0.024	-0.024	16.783	0.094	0.094	0.000	0.000	0.000	0.000
182	A	329	HOH	0	0.033	0.020	14.535	0.028	0.028	0.000	0.000	0.000	0.000
183	A	330	HOH	0	-0.020	-0.005	19.704	0.016	0.016	0.000	0.000	0.000	0.000
184	A	331	HOH	0	-0.030	-0.030	19.862	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	333	HOH	0	-0.020	-0.009	1.877	-4.945	-7.334	6.650	-2.250	-2.011	0.025
186	A	334	HOH	0	-0.002	-0.011	12.334	0.174	0.174	0.000	0.000	0.000	0.000
187	A	336	HOH	0	0.006	-0.004	14.860	0.027	0.027	0.000	0.000	0.000	0.000
188	A	338	HOH	0	-0.002	-0.016	18.879	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	341	HOH	0	-0.008	-0.010	13.815	0.063	0.063	0.000	0.000	0.000	0.000
190	A	342	HOH	0	-0.034	-0.023	13.352	-0.159	-0.159	0.000	0.000	0.000	0.000
191	A	344	HOH	0	-0.012	-0.013	2.211	-16.812	-13.517	3.249	-3.239	-3.304	-0.020
192	A	346	HOH	0	-0.047	-0.033	14.881	-0.147	-0.147	0.000	0.000	0.000	0.000
193	A	347	HOH	0	0.011	-0.005	1.644	-18.463	-26.583	16.075	-5.376	-2.578	0.050
194	A	349	HOH	0	0.012	0.005	16.229	0.094	0.094	0.000	0.000	0.000	0.000
195	A	350	HOH	0	-0.039	-0.029	5.839	-2.057	-2.057	0.000	0.000	0.000	0.000
196	A	352	HOH	0	-0.004	-0.020	12.157	-0.290	-0.290	0.000	0.000	0.000	0.000
197	A	353	HOH	0	-0.019	-0.017	16.241	0.023	0.023	0.000	0.000	0.000	0.000
198	A	356	HOH	0	-0.011	-0.013	19.844	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	357	HOH	0	0.003	-0.002	13.171	-0.204	-0.204	0.000	0.000	0.000	0.000
200	A	358	HOH	0	-0.019	-0.025	2.162	-5.494	-4.460	1.713	-1.341	-1.405	-0.014
201	A	360	HOH	0	-0.006	-0.012	7.487	0.619	0.619	0.000	0.000	0.000	0.000
202	A	363	HOH	0	-0.024	-0.013	19.528	-0.105	-0.105	0.000	0.000	0.000	0.000
203	A	368	HOH	0	0.006	-0.009	5.506	-2.071	-2.071	0.000	0.000	0.000	0.000
204	A	369	HOH	0	0.033	0.014	13.822	0.020	0.020	0.000	0.000	0.000	0.000
205	A	370	HOH	0	0.061	0.037	22.638	0.014	0.014	0.000	0.000	0.000	0.000
206	A	380	HOH	0	-0.005	-0.017	15.256	-0.132	-0.132	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #173(A:201:MES )