FMO DATABASE

FMODB ID: XM92Z

Calculation Name: 3DEO-A-Xray33

Preferred Name:

Target Type:

Ligand Name: magnesium ion

ligand 3-letter code: MG

PDB ID: 3DEO

Chain ID: A

ChEMBL ID:

UniProt ID: O22265

Base Structure: X-ray

Registration Date: 2018-09-07

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	340
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2293982.809377
FMO2-HF: Nuclear repulsion	2211666.060055
FMO2-HF: Total energy	-82316.749322
FMO2-MP2: Total energy	-82552.641744

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:85:GLU)

Summations of interaction energy for fragment #1(A:85:GLU)

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.
134.7	137.086	10.578	-4.817	-8.144	-0.013

Interaction energy analysis for fragmet #1(A:85:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.955 / q_NPA : -0.996

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	87	ASN	0	-0.101	-0.031	3.789	-1.030	0.490	-0.015	-0.619	-0.886	0.002
4	A	88	LYS	1	0.888	0.948	6.219	-22.631	-22.631	0.000	0.000	0.000	0.000
5	A	89	ILE	0	-0.003	0.020	9.041	1.478	1.478	0.000	0.000	0.000	0.000
6	A	90	ILE	0	-0.044	-0.042	10.725	-1.304	-1.304	0.000	0.000	0.000	0.000
7	A	91	GLY	0	0.110	0.060	13.604	-1.022	-1.022	0.000	0.000	0.000	0.000
8	A	92	SER	0	-0.077	-0.048	14.209	1.141	1.141	0.000	0.000	0.000	0.000
9	A	93	ARG	1	0.850	0.916	16.205	-17.738	-17.738	0.000	0.000	0.000	0.000
10	A	94	THR	0	0.026	0.035	18.026	0.618	0.618	0.000	0.000	0.000	0.000
11	A	95	ALA	0	0.003	-0.001	18.546	0.241	0.241	0.000	0.000	0.000	0.000
12	A	96	GLY	0	-0.032	-0.014	20.581	-0.153	-0.153	0.000	0.000	0.000	0.000
13	A	97	GLU	-1	-0.890	-0.947	23.206	10.849	10.849	0.000	0.000	0.000	0.000
14	A	98	GLY	0	0.008	0.012	23.537	0.124	0.124	0.000	0.000	0.000	0.000
15	A	99	ALA	0	-0.039	0.017	18.340	0.206	0.206	0.000	0.000	0.000	0.000
16	A	100	MET	0	0.025	0.035	16.378	-0.589	-0.589	0.000	0.000	0.000	0.000
17	A	101	GLU	-1	-0.816	-0.897	13.786	19.412	19.412	0.000	0.000	0.000	0.000
18	A	102	TYR	0	-0.021	-0.041	10.687	-0.838	-0.838	0.000	0.000	0.000	0.000
19	A	103	LEU	0	-0.030	0.005	11.014	1.717	1.717	0.000	0.000	0.000	0.000
20	A	104	ILE	0	-0.012	-0.006	5.003	-0.598	-0.598	0.000	0.000	0.000	0.000
21	A	105	GLU	-1	-0.749	-0.850	7.926	23.711	23.711	0.000	0.000	0.000	0.000
22	A	106	TRP	0	-0.006	-0.017	2.036	4.061	3.691	4.599	-1.203	-3.026	0.000
23	A	107	LYS	1	0.894	0.932	2.426	-52.592	-50.871	0.758	-0.800	-1.679	0.005
24	A	108	ASP	-1	-0.887	-0.926	3.552	55.411	56.139	0.016	-0.145	-0.600	0.000
25	A	109	GLY	0	-0.007	0.004	5.337	-3.710	-3.696	-0.001	-0.001	-0.011	0.000
26	A	110	HIS	0	-0.086	-0.040	4.834	-9.768	-9.677	-0.001	-0.001	-0.088	0.000
27	A	111	SER	0	-0.004	-0.019	7.886	-0.515	-0.515	0.000	0.000	0.000	0.000
28	A	112	PRO	0	0.030	0.021	8.741	2.058	2.058	0.000	0.000	0.000	0.000
29	A	113	SER	0	-0.031	0.016	8.109	-1.015	-1.015	0.000	0.000	0.000	0.000
30	A	114	TRP	0	0.052	0.034	9.364	1.363	1.363	0.000	0.000	0.000	0.000
31	A	115	VAL	0	-0.031	-0.010	7.399	0.945	0.945	0.000	0.000	0.000	0.000
32	A	116	PRO	0	0.038	0.017	10.635	-1.184	-1.184	0.000	0.000	0.000	0.000
33	A	117	SER	0	0.038	0.028	10.676	2.062	2.062	0.000	0.000	0.000	0.000
34	A	118	SER	0	-0.022	-0.013	10.695	1.619	1.619	0.000	0.000	0.000	0.000
35	A	119	TYR	0	-0.070	-0.051	7.568	0.759	0.759	0.000	0.000	0.000	0.000
36	A	120	ILE	0	-0.002	0.012	4.625	4.816	4.869	-0.001	-0.006	-0.045	0.000
37	A	121	ALA	0	-0.014	-0.001	6.272	-2.827	-2.827	0.000	0.000	0.000	0.000
38	A	122	ALA	0	0.057	0.028	8.242	-0.855	-0.855	0.000	0.000	0.000	0.000
39	A	123	ASP	-1	-0.839	-0.918	10.409	22.379	22.379	0.000	0.000	0.000	0.000
40	A	124	VAL	0	0.037	0.024	7.357	-0.892	-0.892	0.000	0.000	0.000	0.000
41	A	125	VAL	0	0.051	0.026	10.177	-1.037	-1.037	0.000	0.000	0.000	0.000
42	A	126	SER	0	-0.008	0.008	12.208	-1.337	-1.337	0.000	0.000	0.000	0.000
43	A	127	GLU	-1	-0.846	-0.909	12.042	19.044	19.044	0.000	0.000	0.000	0.000
44	A	128	TYR	0	0.018	-0.006	13.084	-0.742	-0.742	0.000	0.000	0.000	0.000
45	A	129	GLU	-1	-0.688	-0.808	15.107	14.700	14.700	0.000	0.000	0.000	0.000
46	A	130	THR	0	-0.044	-0.018	17.863	-1.055	-1.055	0.000	0.000	0.000	0.000
47	A	131	PRO	0	-0.009	-0.008	18.943	-0.867	-0.867	0.000	0.000	0.000	0.000
48	A	132	TRP	0	0.032	0.037	21.196	-0.588	-0.588	0.000	0.000	0.000	0.000
49	A	133	TRP	0	0.007	-0.001	20.339	-0.995	-0.995	0.000	0.000	0.000	0.000
50	A	134	THR	0	-0.087	-0.043	24.075	-0.629	-0.629	0.000	0.000	0.000	0.000
51	A	135	ALA	0	0.012	0.005	25.764	-0.483	-0.483	0.000	0.000	0.000	0.000
52	A	136	ALA	0	0.037	0.027	27.012	-0.419	-0.419	0.000	0.000	0.000	0.000
53	A	137	ARG	1	0.846	0.900	27.911	-10.398	-10.398	0.000	0.000	0.000	0.000
54	A	138	LYS	1	0.857	0.940	28.773	-10.320	-10.320	0.000	0.000	0.000	0.000
55	A	139	ALA	0	-0.019	0.001	31.855	-0.287	-0.287	0.000	0.000	0.000	0.000
56	A	140	ASP	-1	-0.802	-0.902	30.125	9.342	9.342	0.000	0.000	0.000	0.000
57	A	141	GLU	-1	-0.806	-0.920	30.762	8.606	8.606	0.000	0.000	0.000	0.000
58	A	142	GLN	0	-0.031	-0.010	31.066	0.415	0.415	0.000	0.000	0.000	0.000
59	A	143	ALA	0	0.006	0.003	27.052	0.240	0.240	0.000	0.000	0.000	0.000
60	A	144	LEU	0	-0.021	-0.016	26.749	0.398	0.398	0.000	0.000	0.000	0.000
61	A	145	SER	0	0.030	-0.004	27.086	0.213	0.213	0.000	0.000	0.000	0.000
62	A	146	GLN	0	-0.016	0.007	26.079	0.344	0.344	0.000	0.000	0.000	0.000
63	A	147	LEU	0	-0.029	-0.019	21.376	0.424	0.424	0.000	0.000	0.000	0.000
64	A	148	LEU	0	0.010	0.003	22.470	0.514	0.514	0.000	0.000	0.000	0.000
65	A	149	GLU	-1	-1.024	-0.988	23.512	11.632	11.632	0.000	0.000	0.000	0.000
66	A	150	ASP	-1	-0.915	-0.949	18.296	14.800	14.800	0.000	0.000	0.000	0.000
67	A	151	ARG	1	0.747	0.854	17.692	-14.260	-14.260	0.000	0.000	0.000	0.000
68	A	152	ASP	-1	-0.731	-0.849	20.134	12.375	12.375	0.000	0.000	0.000	0.000
69	A	153	VAL	0	0.049	0.023	22.085	0.003	0.003	0.000	0.000	0.000	0.000
70	A	154	ASP	-1	-0.771	-0.859	24.655	10.358	10.358	0.000	0.000	0.000	0.000
71	A	155	ALA	0	0.009	0.005	20.612	0.195	0.195	0.000	0.000	0.000	0.000
72	A	156	VAL	0	0.040	0.019	21.316	-0.632	-0.632	0.000	0.000	0.000	0.000
73	A	157	ASP	-1	-0.717	-0.844	20.963	11.976	11.976	0.000	0.000	0.000	0.000
74	A	158	GLU	-1	-0.926	-0.965	21.742	12.649	12.649	0.000	0.000	0.000	0.000
75	A	159	ASN	0	-0.099	-0.053	22.789	-0.310	-0.310	0.000	0.000	0.000	0.000
76	A	160	GLY	0	0.100	0.050	25.006	-0.449	-0.449	0.000	0.000	0.000	0.000
77	A	161	ARG	1	0.735	0.850	26.366	-10.012	-10.012	0.000	0.000	0.000	0.000
78	A	162	THR	0	0.063	0.037	25.663	0.365	0.365	0.000	0.000	0.000	0.000
79	A	163	ALA	0	-0.022	-0.034	26.637	-0.339	-0.339	0.000	0.000	0.000	0.000
80	A	164	LEU	0	0.040	0.027	28.161	-0.375	-0.375	0.000	0.000	0.000	0.000
81	A	165	LEU	0	-0.012	0.000	30.718	-0.356	-0.356	0.000	0.000	0.000	0.000
82	A	166	PHE	0	-0.082	-0.028	26.649	-0.378	-0.378	0.000	0.000	0.000	0.000
83	A	167	VAL	0	0.024	0.002	31.364	-0.307	-0.307	0.000	0.000	0.000	0.000
84	A	168	ALA	0	0.034	0.022	33.834	-0.304	-0.304	0.000	0.000	0.000	0.000
85	A	169	GLY	0	0.010	0.005	35.564	-0.272	-0.272	0.000	0.000	0.000	0.000
86	A	170	LEU	0	-0.080	-0.031	33.598	-0.260	-0.260	0.000	0.000	0.000	0.000
87	A	171	GLY	0	-0.047	-0.017	37.352	-0.176	-0.176	0.000	0.000	0.000	0.000
88	A	172	SER	0	-0.006	0.001	36.035	-0.217	-0.217	0.000	0.000	0.000	0.000
89	A	173	ASP	-1	-0.793	-0.909	37.540	7.448	7.448	0.000	0.000	0.000	0.000
90	A	174	LYS	1	0.965	0.986	37.966	-7.274	-7.274	0.000	0.000	0.000	0.000
91	A	175	CYS	0	-0.015	0.012	33.101	0.197	0.197	0.000	0.000	0.000	0.000
92	A	176	VAL	0	0.011	0.014	33.815	0.217	0.217	0.000	0.000	0.000	0.000
93	A	177	ARG	1	0.812	0.898	35.310	-7.138	-7.138	0.000	0.000	0.000	0.000
94	A	178	LEU	0	-0.009	0.028	30.668	0.073	0.073	0.000	0.000	0.000	0.000
95	A	179	LEU	0	-0.007	-0.008	28.624	0.217	0.217	0.000	0.000	0.000	0.000
96	A	180	ALA	0	0.009	0.013	31.583	0.207	0.207	0.000	0.000	0.000	0.000
97	A	181	GLU	-1	-0.776	-0.864	33.993	8.210	8.210	0.000	0.000	0.000	0.000
98	A	182	ALA	0	0.019	0.028	29.000	0.051	0.051	0.000	0.000	0.000	0.000
99	A	183	GLY	0	0.031	0.024	29.252	0.414	0.414	0.000	0.000	0.000	0.000
100	A	184	ALA	0	-0.050	-0.007	29.468	0.176	0.176	0.000	0.000	0.000	0.000
101	A	185	ASP	-1	-0.763	-0.859	29.759	9.264	9.264	0.000	0.000	0.000	0.000
102	A	186	LEU	0	-0.007	-0.019	31.562	0.018	0.018	0.000	0.000	0.000	0.000
103	A	187	ASP	-1	-0.710	-0.818	34.275	8.041	8.041	0.000	0.000	0.000	0.000
104	A	188	HIS	0	-0.011	0.019	26.940	-0.093	-0.093	0.000	0.000	0.000	0.000
105	A	189	ARG	1	0.904	0.952	31.599	-8.881	-8.881	0.000	0.000	0.000	0.000
106	A	190	ASP	-1	-0.746	-0.837	29.672	9.496	9.496	0.000	0.000	0.000	0.000
107	A	191	MET	0	-0.022	-0.001	25.152	-0.217	-0.217	0.000	0.000	0.000	0.000
108	A	192	ARG	1	0.847	0.923	30.088	-9.296	-9.296	0.000	0.000	0.000	0.000
109	A	193	GLY	0	0.020	0.018	32.479	-0.252	-0.252	0.000	0.000	0.000	0.000
110	A	194	GLY	0	0.095	0.052	33.754	-0.262	-0.262	0.000	0.000	0.000	0.000
111	A	195	LEU	0	-0.103	-0.050	34.511	-0.250	-0.250	0.000	0.000	0.000	0.000
112	A	196	THR	0	0.067	0.031	33.953	0.229	0.229	0.000	0.000	0.000	0.000
113	A	197	ALA	0	0.028	-0.013	34.393	-0.126	-0.126	0.000	0.000	0.000	0.000
114	A	198	LEU	0	0.040	0.031	35.921	-0.196	-0.196	0.000	0.000	0.000	0.000
115	A	199	HIS	0	-0.026	-0.008	38.219	-0.098	-0.098	0.000	0.000	0.000	0.000
116	A	200	MET	0	-0.053	-0.014	33.477	-0.241	-0.241	0.000	0.000	0.000	0.000
117	A	201	ALA	0	0.036	0.015	38.248	-0.139	-0.139	0.000	0.000	0.000	0.000
118	A	202	ALA	0	0.005	0.003	40.644	-0.204	-0.204	0.000	0.000	0.000	0.000
119	A	203	GLY	0	-0.013	-0.018	41.932	-0.167	-0.167	0.000	0.000	0.000	0.000
120	A	204	TYR	0	-0.089	-0.028	36.875	-0.111	-0.111	0.000	0.000	0.000	0.000
121	A	205	VAL	0	-0.070	-0.030	42.195	-0.092	-0.092	0.000	0.000	0.000	0.000
122	A	206	ARG	1	0.847	0.918	39.648	-7.453	-7.453	0.000	0.000	0.000	0.000
123	A	207	PRO	0	0.000	-0.021	43.928	0.071	0.071	0.000	0.000	0.000	0.000
124	A	208	GLU	-1	-0.855	-0.896	44.459	6.790	6.790	0.000	0.000	0.000	0.000
125	A	209	VAL	0	0.027	0.018	38.993	0.055	0.055	0.000	0.000	0.000	0.000
126	A	210	VAL	0	-0.031	-0.016	41.761	0.085	0.085	0.000	0.000	0.000	0.000
127	A	211	GLU	-1	-0.844	-0.915	43.661	6.325	6.325	0.000	0.000	0.000	0.000
128	A	212	ALA	0	0.023	0.024	41.198	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	213	LEU	0	-0.001	-0.009	37.010	0.078	0.078	0.000	0.000	0.000	0.000
130	A	214	VAL	0	-0.004	0.004	40.802	0.056	0.056	0.000	0.000	0.000	0.000
131	A	215	GLU	-1	-0.821	-0.890	43.914	6.968	6.968	0.000	0.000	0.000	0.000
132	A	216	LEU	0	-0.055	-0.013	38.181	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	217	GLY	0	0.038	0.031	39.837	0.163	0.163	0.000	0.000	0.000	0.000
134	A	218	ALA	0	-0.018	0.001	38.929	0.125	0.125	0.000	0.000	0.000	0.000
135	A	219	ASP	-1	-0.817	-0.877	39.412	7.221	7.221	0.000	0.000	0.000	0.000
136	A	220	ILE	0	-0.014	-0.025	41.114	0.092	0.092	0.000	0.000	0.000	0.000
137	A	221	GLU	-1	-0.767	-0.852	43.551	6.487	6.487	0.000	0.000	0.000	0.000
138	A	222	VAL	0	0.030	0.036	37.298	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	223	GLU	-1	-0.700	-0.801	40.606	6.879	6.879	0.000	0.000	0.000	0.000
140	A	224	ASP	-1	-0.722	-0.851	38.186	7.690	7.690	0.000	0.000	0.000	0.000
141	A	225	GLU	-1	-0.834	-0.925	34.278	8.714	8.714	0.000	0.000	0.000	0.000
142	A	226	ARG	1	0.726	0.835	38.871	-7.170	-7.170	0.000	0.000	0.000	0.000
143	A	227	GLY	0	0.020	0.023	41.868	-0.214	-0.214	0.000	0.000	0.000	0.000
144	A	228	LEU	0	-0.013	0.014	43.054	-0.205	-0.205	0.000	0.000	0.000	0.000
145	A	229	THR	0	0.051	0.057	42.606	0.128	0.128	0.000	0.000	0.000	0.000
146	A	230	ALA	0	0.046	0.007	42.154	-0.079	-0.079	0.000	0.000	0.000	0.000
147	A	231	LEU	0	-0.015	0.011	43.785	-0.104	-0.104	0.000	0.000	0.000	0.000
148	A	232	GLU	-1	-0.562	-0.854	46.987	6.344	6.344	0.000	0.000	0.000	0.000
149	A	233	LEU	0	0.049	0.037	41.804	-0.120	-0.120	0.000	0.000	0.000	0.000
150	A	234	ALA	0	0.043	0.012	45.958	-0.079	-0.079	0.000	0.000	0.000	0.000
151	A	235	ARG	1	0.845	0.904	47.755	-6.023	-6.023	0.000	0.000	0.000	0.000
152	A	236	GLU	-1	-0.762	-0.816	46.911	6.460	6.460	0.000	0.000	0.000	0.000
153	A	237	ILE	0	0.035	0.032	44.356	-0.102	-0.102	0.000	0.000	0.000	0.000
154	A	238	LEU	0	-0.010	0.020	48.949	-0.102	-0.102	0.000	0.000	0.000	0.000
155	A	239	LYS	1	0.842	0.919	52.198	-5.510	-5.510	0.000	0.000	0.000	0.000
156	A	240	THR	0	-0.042	-0.020	49.367	-0.131	-0.131	0.000	0.000	0.000	0.000
157	A	241	THR	0	-0.004	0.008	51.276	0.042	0.042	0.000	0.000	0.000	0.000
158	A	242	PRO	0	-0.032	-0.002	53.250	-0.124	-0.124	0.000	0.000	0.000	0.000
159	A	243	LYS	1	0.961	0.955	56.226	-5.134	-5.134	0.000	0.000	0.000	0.000
160	A	244	GLY	0	0.005	0.022	58.344	-0.055	-0.055	0.000	0.000	0.000	0.000
161	A	245	ASN	0	0.035	0.026	55.151	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	246	PRO	0	0.079	0.016	57.629	0.049	0.049	0.000	0.000	0.000	0.000
163	A	247	MET	0	0.034	0.027	51.476	0.040	0.040	0.000	0.000	0.000	0.000
164	A	248	GLN	0	-0.030	-0.013	53.055	0.011	0.011	0.000	0.000	0.000	0.000
165	A	249	PHE	0	0.003	0.005	54.369	0.038	0.038	0.000	0.000	0.000	0.000
166	A	250	GLY	0	0.049	0.022	54.199	0.008	0.008	0.000	0.000	0.000	0.000
167	A	251	ARG	1	0.892	0.922	48.578	-6.253	-6.253	0.000	0.000	0.000	0.000
168	A	252	ARG	1	0.812	0.890	51.505	-5.458	-5.458	0.000	0.000	0.000	0.000
169	A	253	ILE	0	0.029	0.037	53.976	0.008	0.008	0.000	0.000	0.000	0.000
170	A	254	GLY	0	0.015	0.012	50.426	0.019	0.019	0.000	0.000	0.000	0.000
171	A	255	LEU	0	0.012	-0.010	47.696	0.060	0.060	0.000	0.000	0.000	0.000
172	A	256	GLU	-1	-0.793	-0.881	50.570	5.438	5.438	0.000	0.000	0.000	0.000
173	A	257	LYS	1	0.917	0.958	50.168	-6.076	-6.076	0.000	0.000	0.000	0.000
174	A	258	VAL	0	-0.014	-0.008	46.459	0.037	0.037	0.000	0.000	0.000	0.000
175	A	259	ILE	0	-0.032	-0.019	49.007	0.048	0.048	0.000	0.000	0.000	0.000
176	A	260	ASN	0	0.041	0.006	51.250	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	261	VAL	0	-0.008	0.015	47.631	-0.033	-0.033	0.000	0.000	0.000	0.000
178	A	262	LEU	0	0.022	0.009	44.983	0.014	0.014	0.000	0.000	0.000	0.000
179	A	263	GLU	-1	-0.760	-0.841	49.098	5.668	5.668	0.000	0.000	0.000	0.000
180	A	264	GLY	0	0.027	0.043	52.008	-0.073	-0.073	0.000	0.000	0.000	0.000
181	A	265	GLN	0	-0.080	-0.033	53.186	-0.173	-0.173	0.000	0.000	0.000	0.000
182	A	266	VAL	0	-0.012	-0.004	55.537	0.068	0.068	0.000	0.000	0.000	0.000
183	A	267	PHE	-1	-0.976	-0.956	53.032	5.301	5.301	0.000	0.000	0.000	0.000
184	A	1	MG2	2	0.676	1.661	49.381	-12.757	-12.757	0.000	0.000	0.000	0.000
185	A	269	HOH	0	-0.012	-0.014	33.532	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	270	HOH	0	-0.013	-0.011	24.639	-0.085	-0.085	0.000	0.000	0.000	0.000
187	A	271	HOH	0	0.002	-0.011	36.939	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	272	HOH	0	-0.013	-0.013	41.742	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	273	HOH	0	-0.026	-0.027	50.201	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	274	HOH	0	-0.001	0.001	47.936	0.020	0.020	0.000	0.000	0.000	0.000
191	A	275	HOH	0	0.003	-0.010	45.322	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	276	HOH	0	-0.017	-0.014	33.208	0.095	0.095	0.000	0.000	0.000	0.000
193	A	277	HOH	0	-0.038	-0.026	29.195	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	278	HOH	0	-0.024	-0.024	33.818	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	279	HOH	0	0.002	-0.007	27.756	-0.113	-0.113	0.000	0.000	0.000	0.000
196	A	280	HOH	0	-0.035	-0.025	53.762	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	281	HOH	0	-0.025	-0.024	24.832	0.144	0.144	0.000	0.000	0.000	0.000
198	A	282	HOH	0	-0.022	-0.020	27.426	-0.058	-0.058	0.000	0.000	0.000	0.000
199	A	283	HOH	0	0.002	0.002	40.459	0.069	0.069	0.000	0.000	0.000	0.000
200	A	284	HOH	0	0.093	-0.021	46.612	-0.086	-0.086	0.000	0.000	0.000	0.000
201	A	285	HOH	0	-0.052	-0.031	49.888	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	288	HOH	0	0.023	-0.001	21.489	0.279	0.279	0.000	0.000	0.000	0.000
203	A	289	HOH	0	-0.031	-0.028	27.040	-0.117	-0.117	0.000	0.000	0.000	0.000
204	A	290	HOH	0	0.033	0.020	30.209	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	291	HOH	0	-0.016	-0.008	4.471	1.575	1.640	0.000	-0.014	-0.051	0.000
206	A	292	HOH	0	-0.060	-0.032	38.294	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	293	HOH	0	0.039	0.026	60.568	0.024	0.024	0.000	0.000	0.000	0.000
208	A	294	HOH	0	-0.043	-0.036	33.659	-0.120	-0.120	0.000	0.000	0.000	0.000
209	A	295	HOH	0	-0.035	-0.032	24.842	-0.054	-0.054	0.000	0.000	0.000	0.000
210	A	296	HOH	0	0.038	0.007	48.090	-0.059	-0.059	0.000	0.000	0.000	0.000
211	A	297	HOH	0	-0.041	-0.033	46.534	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	299	HOH	0	-0.045	-0.035	18.664	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	301	HOH	0	0.039	0.034	50.628	-0.036	-0.036	0.000	0.000	0.000	0.000
214	A	302	HOH	0	0.069	0.066	40.328	0.056	0.056	0.000	0.000	0.000	0.000
215	A	303	HOH	0	-0.021	-0.020	54.828	0.006	0.006	0.000	0.000	0.000	0.000
216	A	304	HOH	0	0.007	0.008	3.582	-2.887	-2.745	0.001	-0.068	-0.075	0.000
217	A	305	HOH	0	0.032	0.017	12.558	0.094	0.094	0.000	0.000	0.000	0.000
218	A	306	HOH	0	0.013	0.009	55.314	0.032	0.032	0.000	0.000	0.000	0.000
219	A	307	HOH	0	-0.061	-0.039	43.248	-0.052	-0.052	0.000	0.000	0.000	0.000
220	A	310	HOH	0	0.012	-0.004	16.015	-0.125	-0.125	0.000	0.000	0.000	0.000
221	A	313	HOH	0	0.018	0.014	34.574	0.041	0.041	0.000	0.000	0.000	0.000
222	A	315	HOH	0	0.016	0.010	52.843	0.049	0.049	0.000	0.000	0.000	0.000
223	A	316	HOH	0	0.010	-0.004	47.033	-0.063	-0.063	0.000	0.000	0.000	0.000
224	A	317	HOH	0	0.082	0.005	49.168	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	319	HOH	0	-0.025	-0.026	46.704	-0.073	-0.073	0.000	0.000	0.000	0.000
226	A	321	HOH	0	-0.051	-0.041	54.693	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	323	HOH	0	-0.052	-0.061	38.489	0.072	0.072	0.000	0.000	0.000	0.000
228	A	324	HOH	0	0.032	0.034	15.046	0.517	0.517	0.000	0.000	0.000	0.000
229	A	325	HOH	0	-0.045	-0.019	55.122	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	326	HOH	0	0.015	0.009	18.840	-0.020	-0.020	0.000	0.000	0.000	0.000
231	A	327	HOH	0	0.005	0.013	16.913	-0.049	-0.049	0.000	0.000	0.000	0.000
232	A	330	HOH	0	-0.029	-0.021	44.721	-0.067	-0.067	0.000	0.000	0.000	0.000
233	A	331	HOH	0	-0.030	-0.024	14.167	-0.395	-0.395	0.000	0.000	0.000	0.000
234	A	332	HOH	0	0.023	0.015	10.534	0.664	0.664	0.000	0.000	0.000	0.000
235	A	333	HOH	0	-0.010	-0.023	46.387	-0.065	-0.065	0.000	0.000	0.000	0.000
236	A	335	HOH	0	0.022	0.016	19.266	0.266	0.266	0.000	0.000	0.000	0.000
237	A	336	HOH	0	-0.040	-0.027	10.586	-0.769	-0.769	0.000	0.000	0.000	0.000
238	A	337	HOH	0	-0.068	-0.066	28.684	0.141	0.141	0.000	0.000	0.000	0.000
239	A	338	HOH	0	-0.029	-0.023	13.739	-0.411	-0.411	0.000	0.000	0.000	0.000
240	A	339	HOH	0	0.050	-0.046	48.747	-0.028	-0.028	0.000	0.000	0.000	0.000
241	A	340	HOH	0	0.028	0.019	42.711	0.035	0.035	0.000	0.000	0.000	0.000
242	A	341	HOH	0	-0.007	-0.018	28.229	0.145	0.145	0.000	0.000	0.000	0.000
243	A	342	HOH	0	0.002	-0.005	44.839	0.013	0.013	0.000	0.000	0.000	0.000
244	A	343	HOH	0	-0.038	-0.024	34.616	-0.065	-0.065	0.000	0.000	0.000	0.000
245	A	345	HOH	0	-0.047	-0.038	32.798	0.093	0.093	0.000	0.000	0.000	0.000
246	A	347	HOH	0	-0.061	-0.065	22.833	-0.218	-0.218	0.000	0.000	0.000	0.000
247	A	350	HOH	0	-0.015	-0.011	57.484	0.029	0.029	0.000	0.000	0.000	0.000
248	A	351	HOH	0	-0.067	-0.041	42.337	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	352	HOH	0	0.030	-0.009	51.063	-0.048	-0.048	0.000	0.000	0.000	0.000
250	A	354	HOH	0	-0.018	-0.008	39.818	-0.082	-0.082	0.000	0.000	0.000	0.000
251	A	355	HOH	0	0.058	0.037	17.098	0.187	0.187	0.000	0.000	0.000	0.000
252	A	356	HOH	0	-0.038	-0.037	51.016	-0.051	-0.051	0.000	0.000	0.000	0.000
253	A	358	HOH	0	-0.019	-0.012	23.932	-0.104	-0.104	0.000	0.000	0.000	0.000
254	A	359	HOH	0	-0.021	-0.011	55.570	0.023	0.023	0.000	0.000	0.000	0.000
255	A	360	HOH	0	-0.048	-0.032	39.258	0.012	0.012	0.000	0.000	0.000	0.000
256	A	361	HOH	0	-0.046	-0.041	23.565	0.042	0.042	0.000	0.000	0.000	0.000
257	A	363	HOH	0	-0.052	-0.037	29.997	0.063	0.063	0.000	0.000	0.000	0.000
258	A	366	HOH	0	0.010	0.040	38.496	0.010	0.010	0.000	0.000	0.000	0.000
259	A	368	HOH	0	-0.023	-0.026	18.433	0.170	0.170	0.000	0.000	0.000	0.000
260	A	369	HOH	0	-0.031	-0.022	18.164	-0.124	-0.124	0.000	0.000	0.000	0.000
261	A	372	HOH	0	0.048	-0.016	51.454	0.067	0.067	0.000	0.000	0.000	0.000
262	A	373	HOH	0	0.086	-0.001	48.787	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	375	HOH	0	-0.020	-0.012	21.209	0.059	0.059	0.000	0.000	0.000	0.000
264	A	378	HOH	0	-0.011	-0.014	24.957	-0.176	-0.176	0.000	0.000	0.000	0.000
265	A	379	HOH	0	-0.028	-0.030	56.405	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	380	HOH	0	-0.020	-0.014	16.637	0.072	0.072	0.000	0.000	0.000	0.000
267	A	381	HOH	0	0.022	0.014	15.651	0.369	0.369	0.000	0.000	0.000	0.000
268	A	387	HOH	0	-0.021	-0.022	24.581	0.100	0.100	0.000	0.000	0.000	0.000
269	A	388	HOH	0	-0.034	-0.019	37.095	-0.063	-0.063	0.000	0.000	0.000	0.000
270	A	389	HOH	0	-0.040	-0.028	44.697	-0.052	-0.052	0.000	0.000	0.000	0.000
271	A	390	HOH	0	-0.049	-0.052	50.402	0.025	0.025	0.000	0.000	0.000	0.000
272	A	396	HOH	0	-0.033	-0.024	46.529	-0.037	-0.037	0.000	0.000	0.000	0.000
273	A	398	HOH	0	0.002	0.003	49.336	-0.049	-0.049	0.000	0.000	0.000	0.000
274	A	400	HOH	0	0.001	-0.003	23.270	-0.107	-0.107	0.000	0.000	0.000	0.000
275	A	401	HOH	0	-0.024	-0.037	56.831	-0.047	-0.047	0.000	0.000	0.000	0.000
276	A	402	HOH	0	-0.064	-0.044	11.866	-0.097	-0.097	0.000	0.000	0.000	0.000
277	A	404	HOH	0	0.012	0.018	25.671	-0.210	-0.210	0.000	0.000	0.000	0.000
278	A	405	HOH	0	-0.020	-0.016	38.175	0.028	0.028	0.000	0.000	0.000	0.000
279	A	406	HOH	0	-0.131	-0.129	37.756	0.081	0.081	0.000	0.000	0.000	0.000
280	A	410	HOH	0	-0.022	-0.027	15.774	0.012	0.012	0.000	0.000	0.000	0.000
281	A	411	HOH	0	0.006	0.008	35.447	0.049	0.049	0.000	0.000	0.000	0.000
282	A	412	HOH	0	-0.037	-0.033	9.153	-0.677	-0.677	0.000	0.000	0.000	0.000
283	A	413	HOH	0	-0.034	-0.037	32.813	0.042	0.042	0.000	0.000	0.000	0.000
284	A	414	HOH	0	-0.035	-0.019	21.734	0.157	0.157	0.000	0.000	0.000	0.000
285	A	418	HOH	0	-0.006	0.007	40.528	-0.065	-0.065	0.000	0.000	0.000	0.000
286	A	419	HOH	0	-0.031	-0.017	35.521	-0.082	-0.082	0.000	0.000	0.000	0.000
287	A	421	HOH	0	-0.015	-0.002	58.219	0.004	0.004	0.000	0.000	0.000	0.000
288	A	422	HOH	0	-0.038	-0.018	56.719	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	423	HOH	0	-0.022	-0.015	10.415	-0.267	-0.267	0.000	0.000	0.000	0.000
290	A	425	HOH	0	0.013	0.011	45.942	-0.061	-0.061	0.000	0.000	0.000	0.000
291	A	426	HOH	0	0.005	-0.012	8.351	-0.283	-0.283	0.000	0.000	0.000	0.000
292	A	427	HOH	0	0.039	0.058	24.305	-0.171	-0.171	0.000	0.000	0.000	0.000
293	A	428	HOH	0	-0.008	-0.009	36.774	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	430	HOH	0	0.008	0.019	16.652	0.178	0.178	0.000	0.000	0.000	0.000
295	A	432	HOH	0	-0.048	-0.039	10.946	-0.171	-0.171	0.000	0.000	0.000	0.000
296	A	433	HOH	0	-0.030	-0.020	28.823	-0.027	-0.027	0.000	0.000	0.000	0.000
297	A	435	HOH	0	-0.023	-0.017	50.083	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	437	HOH	0	-0.036	-0.037	31.867	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	438	HOH	0	-0.046	-0.045	8.632	0.064	0.064	0.000	0.000	0.000	0.000
300	A	440	HOH	0	-0.018	-0.022	45.739	0.002	0.002	0.000	0.000	0.000	0.000
301	A	441	HOH	0	-0.062	-0.035	39.687	-0.073	-0.073	0.000	0.000	0.000	0.000
302	A	442	HOH	0	-0.051	-0.033	18.210	-0.065	-0.065	0.000	0.000	0.000	0.000
303	A	443	HOH	0	-0.030	-0.031	37.237	-0.075	-0.075	0.000	0.000	0.000	0.000
304	A	444	HOH	0	0.027	0.003	2.119	0.369	-1.209	5.222	-1.960	-1.683	-0.020
305	A	445	HOH	0	-0.001	-0.005	48.979	0.001	0.001	0.000	0.000	0.000	0.000
306	A	446	HOH	0	-0.056	-0.031	12.545	-0.322	-0.322	0.000	0.000	0.000	0.000
307	A	447	HOH	0	-0.005	-0.001	22.446	0.099	0.099	0.000	0.000	0.000	0.000
308	A	448	HOH	0	-0.018	-0.014	21.478	0.117	0.117	0.000	0.000	0.000	0.000
309	A	449	HOH	0	-0.052	-0.041	31.817	0.045	0.045	0.000	0.000	0.000	0.000
310	A	450	HOH	0	-0.027	-0.023	43.271	-0.021	-0.021	0.000	0.000	0.000	0.000
311	A	453	HOH	0	-0.044	-0.029	30.984	-0.079	-0.079	0.000	0.000	0.000	0.000
312	A	455	HOH	0	-0.001	-0.015	35.210	0.122	0.122	0.000	0.000	0.000	0.000
313	A	456	HOH	0	-0.008	0.001	40.494	0.007	0.007	0.000	0.000	0.000	0.000
314	A	457	HOH	0	-0.040	-0.031	28.468	-0.111	-0.111	0.000	0.000	0.000	0.000
315	A	460	HOH	0	-0.016	-0.010	13.068	-0.389	-0.389	0.000	0.000	0.000	0.000
316	A	462	HOH	0	-0.013	-0.005	50.093	-0.050	-0.050	0.000	0.000	0.000	0.000
317	A	463	HOH	0	-0.049	-0.045	26.392	-0.086	-0.086	0.000	0.000	0.000	0.000
318	A	464	HOH	0	0.035	0.020	56.847	-0.030	-0.030	0.000	0.000	0.000	0.000
319	A	465	HOH	0	-0.038	-0.026	17.771	-0.341	-0.341	0.000	0.000	0.000	0.000
320	A	466	HOH	0	-0.038	-0.030	37.782	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	468	HOH	0	0.006	0.002	46.967	-0.042	-0.042	0.000	0.000	0.000	0.000
322	A	470	HOH	0	-0.014	-0.007	8.979	-0.264	-0.264	0.000	0.000	0.000	0.000
323	A	471	HOH	0	-0.016	-0.014	16.205	-0.244	-0.244	0.000	0.000	0.000	0.000
324	A	473	HOH	0	-0.046	-0.030	34.593	-0.097	-0.097	0.000	0.000	0.000	0.000
325	A	475	HOH	0	-0.038	-0.022	47.508	-0.028	-0.028	0.000	0.000	0.000	0.000
326	A	476	HOH	0	-0.014	0.001	18.798	0.136	0.136	0.000	0.000	0.000	0.000
327	A	479	HOH	0	0.046	0.035	27.232	-0.084	-0.084	0.000	0.000	0.000	0.000
328	A	483	HOH	0	-0.046	-0.032	38.989	0.015	0.015	0.000	0.000	0.000	0.000
329	A	484	HOH	0	-0.068	-0.055	41.591	0.022	0.022	0.000	0.000	0.000	0.000
330	A	485	HOH	0	-0.081	-0.067	12.022	-0.476	-0.476	0.000	0.000	0.000	0.000
331	A	486	HOH	0	0.030	0.028	48.815	0.016	0.016	0.000	0.000	0.000	0.000
332	A	487	HOH	0	-0.018	-0.025	27.318	0.141	0.141	0.000	0.000	0.000	0.000
333	A	489	HOH	0	-0.037	-0.027	57.686	-0.011	-0.011	0.000	0.000	0.000	0.000
334	A	490	HOH	0	-0.011	-0.005	21.783	0.035	0.035	0.000	0.000	0.000	0.000
335	A	491	HOH	0	-0.050	-0.030	46.263	-0.061	-0.061	0.000	0.000	0.000	0.000
336	A	492	HOH	0	-0.063	-0.063	43.178	0.024	0.024	0.000	0.000	0.000	0.000
337	A	493	HOH	0	-0.021	-0.024	48.969	-0.050	-0.050	0.000	0.000	0.000	0.000
338	A	494	HOH	0	-0.009	0.008	42.548	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	495	HOH	0	-0.036	-0.026	37.234	0.054	0.054	0.000	0.000	0.000	0.000
340	A	496	HOH	0	-0.063	-0.053	56.529	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:85:GLU)