FMO DATABASE

FMODB ID: P9MN2

Calculation Name: 4EO7-A-Xray27

Preferred Name: Myeloid differentiation primary response protein MyD88

Target Type: SINGLE PROTEIN

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 4EO7

Chain ID: A

ChEMBL ID: CHEMBL5919

UniProt ID: Q99836

Base Structure: X-ray

Registration Date: 2018-07-26

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	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1870172.790294
FMO2-HF: Nuclear repulsion	1798756.585584
FMO2-HF: Total energy	-71416.20471
FMO2-MP2: Total energy	-71613.337443

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:153:GLY)

Summations of interaction energy for fragment #1(A:153: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.
-2.933	-0.253	-0.02	-1.567	-1.092	0.006

Interaction energy analysis for fragmet #1(A:153:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.022

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	155	VAL	0	-0.024	0.002	3.779	-1.459	1.059	-0.022	-1.487	-1.008	0.006
4	A	156	ASP	-1	-0.824	-0.899	6.906	-3.064	-3.064	0.000	0.000	0.000	0.000
5	A	157	MET	0	0.017	0.020	9.070	0.362	0.362	0.000	0.000	0.000	0.000
6	A	158	PRO	0	-0.039	0.010	12.589	0.043	0.043	0.000	0.000	0.000	0.000
7	A	159	GLU	-1	-0.887	-0.931	14.934	-0.551	-0.551	0.000	0.000	0.000	0.000
8	A	160	ARG	1	0.824	0.903	17.354	0.408	0.408	0.000	0.000	0.000	0.000
9	A	161	PHE	0	0.042	0.001	18.239	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	162	ASP	-1	-0.734	-0.841	20.497	-0.332	-0.332	0.000	0.000	0.000	0.000
11	A	163	ALA	0	-0.022	-0.022	23.053	0.035	0.035	0.000	0.000	0.000	0.000
12	A	164	PHE	0	0.071	0.029	24.212	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	165	ILE	0	-0.020	-0.008	25.233	0.024	0.024	0.000	0.000	0.000	0.000
14	A	166	CYS	0	-0.020	-0.003	28.348	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	167	TYR	0	-0.012	-0.028	28.357	0.017	0.017	0.000	0.000	0.000	0.000
16	A	168	CYS	0	0.003	0.028	33.425	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	169	PRO	0	0.079	0.026	34.165	0.001	0.001	0.000	0.000	0.000	0.000
18	A	170	SER	0	0.015	0.001	35.240	0.002	0.002	0.000	0.000	0.000	0.000
19	A	171	ASP	-1	-0.760	-0.806	35.427	-0.122	-0.122	0.000	0.000	0.000	0.000
20	A	172	ILE	0	0.021	0.013	29.563	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	173	GLN	0	0.002	0.000	31.120	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	174	PHE	0	-0.004	-0.003	31.853	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	175	VAL	0	0.006	0.002	27.767	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	176	GLN	0	0.040	0.020	27.152	0.001	0.001	0.000	0.000	0.000	0.000
25	A	177	GLU	-1	-0.752	-0.832	26.945	-0.146	-0.146	0.000	0.000	0.000	0.000
26	A	178	MET	0	-0.038	-0.025	27.314	0.000	0.000	0.000	0.000	0.000	0.000
27	A	179	ILE	0	-0.011	-0.004	22.330	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	180	ARG	1	0.973	1.005	23.091	0.164	0.164	0.000	0.000	0.000	0.000
29	A	181	GLN	0	-0.048	-0.018	23.583	0.001	0.001	0.000	0.000	0.000	0.000
30	A	182	LEU	0	-0.003	-0.007	23.562	0.007	0.007	0.000	0.000	0.000	0.000
31	A	183	GLU	-1	-0.720	-0.813	19.119	-0.393	-0.393	0.000	0.000	0.000	0.000
32	A	184	GLN	0	-0.012	0.056	19.973	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	185	THR	0	-0.031	-0.023	21.812	0.027	0.027	0.000	0.000	0.000	0.000
34	A	186	ASN	0	-0.035	-0.018	20.586	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	187	TYR	0	0.007	-0.011	19.776	0.016	0.016	0.000	0.000	0.000	0.000
36	A	188	ARG	1	0.924	0.959	11.805	0.505	0.505	0.000	0.000	0.000	0.000
37	A	189	LEU	0	-0.012	0.001	17.049	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	190	LYS	1	0.909	0.969	15.832	0.476	0.476	0.000	0.000	0.000	0.000
39	A	191	LEU	0	0.006	-0.011	18.636	0.049	0.049	0.000	0.000	0.000	0.000
40	A	192	CYS	0	-0.020	0.006	20.393	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	193	VAL	0	0.019	0.012	22.642	0.039	0.039	0.000	0.000	0.000	0.000
42	A	194	SER	0	0.041	0.022	24.761	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	195	ASP	-1	-0.736	-0.823	25.239	-0.299	-0.299	0.000	0.000	0.000	0.000
44	A	196	ARG	1	0.851	0.914	17.963	0.548	0.548	0.000	0.000	0.000	0.000
45	A	197	ASP	-1	-0.820	-0.886	22.667	-0.360	-0.360	0.000	0.000	0.000	0.000
46	A	198	VAL	0	-0.029	0.002	24.182	0.018	0.018	0.000	0.000	0.000	0.000
47	A	199	LEU	0	-0.028	-0.002	23.881	0.025	0.025	0.000	0.000	0.000	0.000
48	A	200	PRO	0	0.070	0.054	22.332	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	201	GLY	0	0.019	0.012	20.182	0.024	0.024	0.000	0.000	0.000	0.000
50	A	202	THR	0	-0.073	-0.028	19.916	0.002	0.002	0.000	0.000	0.000	0.000
51	A	203	CYS	0	-0.068	-0.028	15.648	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	204	VAL	0	0.008	0.014	17.041	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	205	TRP	0	0.046	0.018	12.222	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	206	SER	0	0.005	-0.018	19.260	0.056	0.056	0.000	0.000	0.000	0.000
55	A	207	ILE	0	-0.071	-0.037	21.229	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	208	ALA	0	0.065	0.044	23.718	0.026	0.026	0.000	0.000	0.000	0.000
57	A	209	SER	0	0.110	0.023	26.489	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	210	GLU	-1	-0.888	-0.919	28.644	-0.228	-0.228	0.000	0.000	0.000	0.000
59	A	211	LEU	0	-0.034	-0.026	23.385	0.007	0.007	0.000	0.000	0.000	0.000
60	A	212	ILE	0	0.010	0.013	26.285	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	213	GLU	-1	-0.820	-0.866	27.512	-0.202	-0.202	0.000	0.000	0.000	0.000
62	A	214	LYS	1	0.927	0.960	26.954	0.240	0.240	0.000	0.000	0.000	0.000
63	A	215	ARG	1	0.966	0.992	20.350	0.413	0.413	0.000	0.000	0.000	0.000
64	A	216	CYS	0	-0.028	0.034	23.137	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	217	ARG	1	0.813	0.911	22.200	0.303	0.303	0.000	0.000	0.000	0.000
66	A	218	ARG	1	0.813	0.884	26.912	0.213	0.213	0.000	0.000	0.000	0.000
67	A	219	MET	0	-0.025	0.000	28.105	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	220	VAL	0	0.011	0.005	28.287	0.016	0.016	0.000	0.000	0.000	0.000
69	A	221	VAL	0	-0.032	-0.010	30.899	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	222	VAL	0	0.004	0.006	32.269	0.009	0.009	0.000	0.000	0.000	0.000
71	A	223	VAL	0	-0.006	0.011	35.045	0.002	0.002	0.000	0.000	0.000	0.000
72	A	224	SER	0	0.022	-0.014	38.849	0.005	0.005	0.000	0.000	0.000	0.000
73	A	225	ASP	-1	-0.712	-0.858	41.304	-0.086	-0.086	0.000	0.000	0.000	0.000
74	A	226	ASP	-1	-0.774	-0.876	41.250	-0.102	-0.102	0.000	0.000	0.000	0.000
75	A	227	TYR	0	0.011	-0.010	36.156	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	228	LEU	0	-0.022	-0.011	40.400	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	229	GLN	0	-0.003	0.012	43.385	0.002	0.002	0.000	0.000	0.000	0.000
78	A	230	SER	0	-0.017	0.003	39.008	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	231	LYS	1	1.007	0.978	38.472	0.129	0.129	0.000	0.000	0.000	0.000
80	A	232	GLU	-1	-0.758	-0.820	34.019	-0.166	-0.166	0.000	0.000	0.000	0.000
81	A	233	CYS	0	-0.014	0.015	36.508	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	234	ASP	-1	-0.753	-0.831	39.073	-0.118	-0.118	0.000	0.000	0.000	0.000
83	A	235	PHE	0	-0.068	-0.031	31.603	0.002	0.002	0.000	0.000	0.000	0.000
84	A	236	GLN	0	0.082	0.036	35.407	0.001	0.001	0.000	0.000	0.000	0.000
85	A	237	THR	0	-0.006	0.010	36.601	0.004	0.004	0.000	0.000	0.000	0.000
86	A	238	LYS	1	0.926	0.954	38.108	0.147	0.147	0.000	0.000	0.000	0.000
87	A	239	PHE	0	0.017	0.007	32.026	0.002	0.002	0.000	0.000	0.000	0.000
88	A	240	ALA	0	0.016	0.016	36.724	0.002	0.002	0.000	0.000	0.000	0.000
89	A	241	LEU	0	-0.003	-0.011	38.518	0.004	0.004	0.000	0.000	0.000	0.000
90	A	242	SER	0	-0.060	0.010	37.187	0.003	0.003	0.000	0.000	0.000	0.000
91	A	243	LEU	0	-0.003	0.019	34.834	0.000	0.000	0.000	0.000	0.000	0.000
92	A	244	SER	0	0.092	0.057	38.544	0.005	0.005	0.000	0.000	0.000	0.000
93	A	245	PRO	0	0.014	-0.009	40.201	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	246	GLY	0	-0.012	-0.001	40.482	0.000	0.000	0.000	0.000	0.000	0.000
95	A	247	ALA	0	0.017	0.010	36.094	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	248	HIS	0	0.054	0.042	36.056	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	249	GLN	0	0.083	0.051	36.177	0.000	0.000	0.000	0.000	0.000	0.000
98	A	250	LYS	1	0.910	0.968	33.588	0.117	0.117	0.000	0.000	0.000	0.000
99	A	251	ARG	1	0.799	0.875	29.257	0.190	0.190	0.000	0.000	0.000	0.000
100	A	252	LEU	0	0.018	0.029	32.307	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	253	ILE	0	-0.023	-0.006	30.798	0.008	0.008	0.000	0.000	0.000	0.000
102	A	254	PRO	0	0.004	0.014	33.522	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	255	ILE	0	-0.001	0.002	31.421	0.004	0.004	0.000	0.000	0.000	0.000
104	A	256	LYS	1	0.847	0.933	36.007	0.084	0.084	0.000	0.000	0.000	0.000
105	A	257	TYR	0	-0.032	-0.058	36.366	0.002	0.002	0.000	0.000	0.000	0.000
106	A	258	LYS	1	0.912	0.960	38.421	0.109	0.109	0.000	0.000	0.000	0.000
107	A	259	ALA	0	-0.010	0.003	41.780	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	260	MET	0	-0.056	-0.014	43.516	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	261	LYS	1	0.952	0.968	46.492	0.072	0.072	0.000	0.000	0.000	0.000
110	A	262	LYS	1	0.925	0.978	47.324	0.078	0.078	0.000	0.000	0.000	0.000
111	A	263	GLU	-1	-0.942	-0.974	47.886	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	264	PHE	0	0.007	-0.014	40.120	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	265	PRO	0	0.038	0.021	41.422	0.003	0.003	0.000	0.000	0.000	0.000
114	A	266	SER	0	0.068	0.041	44.570	0.002	0.002	0.000	0.000	0.000	0.000
115	A	267	ILE	0	-0.016	-0.017	41.160	0.002	0.002	0.000	0.000	0.000	0.000
116	A	268	LEU	0	-0.029	-0.026	38.928	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	269	ARG	1	0.921	0.970	42.354	0.080	0.080	0.000	0.000	0.000	0.000
118	A	270	PHE	0	-0.005	0.001	44.475	0.004	0.004	0.000	0.000	0.000	0.000
119	A	271	ILE	0	-0.063	-0.003	38.019	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	272	THR	0	-0.004	0.005	38.050	0.005	0.005	0.000	0.000	0.000	0.000
121	A	273	VAL	0	0.008	0.001	37.975	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	274	CYS	0	-0.046	-0.009	34.302	0.003	0.003	0.000	0.000	0.000	0.000
123	A	275	ASP	-1	-0.735	-0.869	36.640	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	276	TYR	0	0.046	0.003	33.612	0.007	0.007	0.000	0.000	0.000	0.000
125	A	277	THR	0	0.109	0.117	37.469	0.005	0.005	0.000	0.000	0.000	0.000
126	A	278	ASN	0	0.167	0.173	40.665	0.008	0.008	0.000	0.000	0.000	0.000
127	A	279	PRO	0	0.052	-0.033	40.452	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	280	CSO	0	0.069	0.094	40.968	0.001	0.001	0.000	0.000	0.000	0.000
129	A	281	THR	0	0.026	0.033	38.124	0.000	0.000	0.000	0.000	0.000	0.000
130	A	282	LYN	0	0.327	0.142	35.236	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	283	SER	0	0.043	0.050	34.942	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	284	TRP	0	0.056	0.034	30.473	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	285	PHE	0	-0.014	0.010	32.194	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	286	TRP	0	0.070	0.023	27.854	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	287	THR	0	0.037	0.017	27.337	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	288	ARG	1	0.863	0.918	28.077	0.085	0.085	0.000	0.000	0.000	0.000
137	A	289	LEU	0	0.036	0.033	28.288	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	290	ALA	0	0.055	0.024	24.111	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	291	LYS	1	0.956	0.988	25.241	0.095	0.095	0.000	0.000	0.000	0.000
140	A	292	ALA	0	-0.020	-0.006	26.993	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	293	LEU	0	0.012	0.007	25.054	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	294	SER	0	-0.009	0.023	22.665	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	295	LEU	0	0.000	0.024	23.892	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	296	PRO	-1	-0.740	-0.798	25.825	-0.196	-0.196	0.000	0.000	0.000	0.000
145	A	301	MG2	2	0.990	1.343	40.083	0.157	0.157	0.000	0.000	0.000	0.000
146	A	401	HOH	0	-0.020	-0.031	36.101	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	402	HOH	0	0.045	0.033	46.623	0.000	0.000	0.000	0.000	0.000	0.000
148	A	403	HOH	0	-0.027	-0.033	38.088	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	404	HOH	0	-0.023	-0.018	36.148	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	405	HOH	0	0.022	0.009	43.863	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	406	HOH	0	-0.031	-0.020	39.820	0.002	0.002	0.000	0.000	0.000	0.000
152	A	407	HOH	0	-0.015	-0.031	40.036	0.000	0.000	0.000	0.000	0.000	0.000
153	A	408	HOH	0	0.007	-0.001	36.173	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	409	HOH	0	-0.014	-0.020	28.731	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	410	HOH	0	0.039	0.032	39.262	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	412	HOH	0	0.018	0.002	36.059	0.002	0.002	0.000	0.000	0.000	0.000
157	A	413	HOH	0	-0.035	-0.030	39.972	0.002	0.002	0.000	0.000	0.000	0.000
158	A	414	HOH	0	0.022	0.016	17.582	0.021	0.021	0.000	0.000	0.000	0.000
159	A	415	HOH	0	-0.053	-0.038	25.742	0.010	0.010	0.000	0.000	0.000	0.000
160	A	416	HOH	0	-0.017	-0.019	24.748	0.004	0.004	0.000	0.000	0.000	0.000
161	A	417	HOH	0	-0.038	-0.026	31.098	0.003	0.003	0.000	0.000	0.000	0.000
162	A	418	HOH	0	-0.018	-0.019	32.219	0.002	0.002	0.000	0.000	0.000	0.000
163	A	419	HOH	0	0.021	0.014	32.008	0.000	0.000	0.000	0.000	0.000	0.000
164	A	420	HOH	0	-0.010	-0.004	43.381	0.001	0.001	0.000	0.000	0.000	0.000
165	A	421	HOH	0	-0.051	-0.046	26.173	0.005	0.005	0.000	0.000	0.000	0.000
166	A	422	HOH	0	-0.009	-0.006	30.011	0.003	0.003	0.000	0.000	0.000	0.000
167	A	424	HOH	0	-0.014	-0.020	18.149	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	425	HOH	0	-0.004	-0.010	24.548	0.002	0.002	0.000	0.000	0.000	0.000
169	A	426	HOH	0	-0.017	-0.014	19.341	0.006	0.006	0.000	0.000	0.000	0.000
170	A	427	HOH	0	-0.025	-0.021	28.903	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	428	HOH	0	-0.034	-0.020	32.614	0.002	0.002	0.000	0.000	0.000	0.000
172	A	429	HOH	0	0.000	0.001	31.185	0.005	0.005	0.000	0.000	0.000	0.000
173	A	430	HOH	0	-0.023	-0.017	36.908	0.002	0.002	0.000	0.000	0.000	0.000
174	A	431	HOH	0	0.032	0.021	30.534	0.006	0.006	0.000	0.000	0.000	0.000
175	A	433	HOH	0	-0.066	-0.057	42.181	0.002	0.002	0.000	0.000	0.000	0.000
176	A	434	HOH	0	-0.035	-0.029	47.021	0.001	0.001	0.000	0.000	0.000	0.000
177	A	435	HOH	0	-0.048	-0.031	39.555	0.001	0.001	0.000	0.000	0.000	0.000
178	A	436	HOH	0	0.057	0.030	18.392	0.000	0.000	0.000	0.000	0.000	0.000
179	A	437	HOH	0	0.022	0.021	29.245	0.001	0.001	0.000	0.000	0.000	0.000
180	A	439	HOH	0	0.062	0.041	47.110	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	440	HOH	0	0.000	-0.001	30.820	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	441	HOH	0	-0.030	-0.022	32.843	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	444	HOH	0	-0.009	-0.006	42.141	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	446	HOH	0	-0.001	-0.016	19.430	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	447	HOH	0	-0.029	-0.023	35.500	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	448	HOH	0	-0.022	-0.030	28.703	0.002	0.002	0.000	0.000	0.000	0.000
187	A	450	HOH	0	-0.025	-0.029	23.677	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	452	HOH	0	-0.013	-0.028	40.819	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	453	HOH	0	-0.015	-0.002	42.948	0.000	0.000	0.000	0.000	0.000	0.000
190	A	456	HOH	0	0.020	0.009	32.195	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	457	HOH	0	0.000	-0.001	43.535	0.002	0.002	0.000	0.000	0.000	0.000
192	A	459	HOH	0	0.024	0.013	44.311	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	460	HOH	0	-0.046	-0.060	39.044	0.000	0.000	0.000	0.000	0.000	0.000
194	A	461	HOH	0	-0.046	-0.037	20.666	0.005	0.005	0.000	0.000	0.000	0.000
195	A	462	HOH	0	-0.064	-0.052	43.168	0.000	0.000	0.000	0.000	0.000	0.000
196	A	463	HOH	0	-0.010	-0.022	41.542	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	464	HOH	0	0.012	0.011	44.370	0.000	0.000	0.000	0.000	0.000	0.000
198	A	465	HOH	0	-0.016	-0.016	35.741	0.000	0.000	0.000	0.000	0.000	0.000
199	A	466	HOH	0	-0.035	-0.031	20.295	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	467	HOH	0	-0.017	-0.016	47.854	0.000	0.000	0.000	0.000	0.000	0.000
201	A	468	HOH	0	-0.029	-0.036	36.535	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	470	HOH	0	0.029	0.019	18.756	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	471	HOH	0	-0.030	-0.029	48.561	0.002	0.002	0.000	0.000	0.000	0.000
204	A	472	HOH	0	-0.023	-0.014	19.130	0.007	0.007	0.000	0.000	0.000	0.000
205	A	474	HOH	0	-0.028	-0.015	18.550	0.016	0.016	0.000	0.000	0.000	0.000
206	A	476	HOH	0	0.032	0.036	41.619	0.000	0.000	0.000	0.000	0.000	0.000
207	A	478	HOH	0	0.021	0.013	45.619	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	479	HOH	0	0.058	0.035	50.638	0.000	0.000	0.000	0.000	0.000	0.000
209	A	483	HOH	0	-0.020	-0.028	28.825	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	485	HOH	0	0.027	0.009	36.446	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	486	HOH	0	0.023	0.016	38.525	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	488	HOH	0	-0.034	-0.028	42.633	0.002	0.002	0.000	0.000	0.000	0.000
213	A	489	HOH	0	-0.030	-0.020	43.618	0.000	0.000	0.000	0.000	0.000	0.000
214	A	492	HOH	0	-0.042	-0.027	32.168	0.004	0.004	0.000	0.000	0.000	0.000
215	A	493	HOH	0	-0.037	-0.038	30.162	0.003	0.003	0.000	0.000	0.000	0.000
216	A	494	HOH	0	-0.025	-0.016	42.557	0.001	0.001	0.000	0.000	0.000	0.000
217	A	495	HOH	0	-0.029	-0.023	39.740	0.001	0.001	0.000	0.000	0.000	0.000
218	A	496	HOH	0	0.019	0.025	14.949	0.002	0.002	0.000	0.000	0.000	0.000
219	A	497	HOH	0	-0.011	-0.020	35.017	0.000	0.000	0.000	0.000	0.000	0.000
220	A	498	HOH	0	-0.027	-0.017	49.604	0.000	0.000	0.000	0.000	0.000	0.000
221	A	499	HOH	0	-0.050	-0.050	27.647	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	503	HOH	0	-0.022	-0.023	43.414	0.000	0.000	0.000	0.000	0.000	0.000
223	A	505	HOH	0	0.024	0.018	45.364	0.000	0.000	0.000	0.000	0.000	0.000
224	A	506	HOH	0	-0.044	-0.032	27.769	0.008	0.008	0.000	0.000	0.000	0.000
225	A	507	HOH	0	-0.034	-0.021	23.397	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	510	HOH	0	-0.047	-0.045	29.178	0.003	0.003	0.000	0.000	0.000	0.000
227	A	511	HOH	0	-0.018	-0.020	42.616	0.001	0.001	0.000	0.000	0.000	0.000
228	A	512	HOH	0	0.054	0.032	9.128	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	517	HOH	0	-0.039	-0.044	20.624	0.015	0.015	0.000	0.000	0.000	0.000
230	A	519	HOH	0	-0.033	-0.026	31.119	0.005	0.005	0.000	0.000	0.000	0.000
231	A	521	HOH	0	0.047	0.039	36.188	0.004	0.004	0.000	0.000	0.000	0.000
232	A	522	HOH	0	0.003	-0.004	32.898	0.005	0.005	0.000	0.000	0.000	0.000
233	A	527	HOH	0	0.002	0.005	30.398	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	529	HOH	0	-0.088	-0.060	5.426	0.407	0.407	0.000	0.000	0.000	0.000
235	A	531	HOH	0	0.033	0.022	42.286	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	532	HOH	0	0.000	-0.002	22.370	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	533	HOH	0	0.009	0.009	23.229	0.005	0.005	0.000	0.000	0.000	0.000
238	A	534	HOH	0	-0.044	-0.033	23.975	0.006	0.006	0.000	0.000	0.000	0.000
239	A	535	HOH	0	-0.031	-0.028	24.746	0.005	0.005	0.000	0.000	0.000	0.000
240	A	536	HOH	0	-0.032	-0.019	44.265	0.002	0.002	0.000	0.000	0.000	0.000
241	A	538	HOH	0	-0.034	-0.043	12.067	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	542	HOH	0	-0.003	0.001	31.525	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	543	HOH	0	0.031	0.016	27.959	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	546	HOH	0	0.000	-0.007	45.572	0.000	0.000	0.000	0.000	0.000	0.000
245	A	550	HOH	0	-0.044	-0.030	8.975	0.112	0.112	0.000	0.000	0.000	0.000
246	A	557	HOH	0	0.041	0.033	29.544	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	560	HOH	0	-0.036	-0.022	31.318	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	561	HOH	0	-0.034	-0.019	52.882	0.000	0.000	0.000	0.000	0.000	0.000
249	A	563	HOH	0	-0.019	-0.018	17.554	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	565	HOH	0	-0.037	-0.020	29.519	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	566	HOH	0	-0.060	-0.049	28.747	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	567	HOH	0	-0.035	-0.039	21.710	0.003	0.003	0.000	0.000	0.000	0.000
253	A	569	HOH	0	-0.051	-0.064	40.545	0.000	0.000	0.000	0.000	0.000	0.000
254	A	570	HOH	0	0.030	0.016	7.932	0.044	0.044	0.000	0.000	0.000	0.000
255	A	571	HOH	0	-0.029	-0.010	29.758	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	572	HOH	0	-0.028	-0.036	32.037	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	578	HOH	0	-0.035	-0.020	26.909	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	580	HOH	0	-0.042	-0.037	38.921	0.000	0.000	0.000	0.000	0.000	0.000
259	A	581	HOH	0	-0.050	-0.041	11.168	0.099	0.099	0.000	0.000	0.000	0.000
260	A	583	HOH	0	0.027	0.025	22.090	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	584	HOH	0	-0.006	-0.018	25.756	0.006	0.006	0.000	0.000	0.000	0.000
262	A	587	HOH	0	-0.028	-0.017	25.678	0.004	0.004	0.000	0.000	0.000	0.000
263	A	589	HOH	0	0.008	0.029	37.153	0.005	0.005	0.000	0.000	0.000	0.000
264	A	591	HOH	0	-0.013	-0.009	27.581	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	594	HOH	0	-0.019	-0.025	25.372	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	595	HOH	0	0.051	0.042	34.926	0.003	0.003	0.000	0.000	0.000	0.000
267	A	598	HOH	0	-0.036	-0.031	46.722	0.002	0.002	0.000	0.000	0.000	0.000
268	A	599	HOH	0	-0.024	-0.007	42.450	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	600	HOH	0	-0.097	-0.097	33.071	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	601	HOH	0	0.009	-0.022	41.823	0.002	0.002	0.000	0.000	0.000	0.000
271	A	603	HOH	0	0.003	0.003	4.070	-0.205	-0.043	0.002	-0.080	-0.084	0.000
272	A	605	HOH	0	-0.002	-0.016	30.951	0.002	0.002	0.000	0.000	0.000	0.000
273	A	607	HOH	0	-0.036	-0.022	13.865	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	610	HOH	0	-0.019	-0.019	23.377	0.008	0.008	0.000	0.000	0.000	0.000
275	A	613	HOH	0	0.003	-0.018	33.364	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	616	HOH	0	-0.011	0.005	19.952	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	617	HOH	0	0.007	0.011	23.496	0.007	0.007	0.000	0.000	0.000	0.000
278	A	619	HOH	0	0.038	0.021	29.295	0.001	0.001	0.000	0.000	0.000	0.000
279	A	620	HOH	0	0.033	0.019	25.398	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	622	HOH	0	-0.026	-0.022	38.609	0.002	0.002	0.000	0.000	0.000	0.000
281	A	625	HOH	0	0.026	0.012	26.529	0.003	0.003	0.000	0.000	0.000	0.000
282	A	627	HOH	0	-0.017	-0.011	7.067	-0.217	-0.217	0.000	0.000	0.000	0.000
283	A	628	HOH	0	-0.046	-0.029	31.719	0.003	0.003	0.000	0.000	0.000	0.000
284	A	629	HOH	0	-0.007	-0.015	14.019	0.026	0.026	0.000	0.000	0.000	0.000
285	A	630	HOH	0	-0.054	-0.031	22.048	0.001	0.001	0.000	0.000	0.000	0.000
286	A	632	HOH	0	-0.005	-0.019	35.479	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:153:GLY)