FMO DATABASE

FMODB ID: XVKK1

Calculation Name: 1FL0-A-Xray30

Preferred Name: Aminoacyl tRNA synthase complex-interacting multifunctional protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1FL0

Chain ID: A

ChEMBL ID: CHEMBL4295810

UniProt ID: Q12904

Base Structure: X-ray

Registration Date: 2018-09-06

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	297
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2037285.655384
FMO2-HF: Nuclear repulsion	1962465.784795
FMO2-HF: Total energy	-74819.870589
FMO2-MP2: Total energy	-75028.707828

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:150:ILE)

Summations of interaction energy for fragment #1(A:150:ILE)

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.
-11.138	-4.475	12.383	-5.97	-13.076	-0.024

Interaction energy analysis for fragmet #1(A:150:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.029

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	152	VAL	0	0.058	0.014	3.742	-1.181	1.047	-0.026	-1.043	-1.159	0.002
4	A	153	SER	0	-0.031	-0.008	5.539	0.237	0.237	0.000	0.000	0.000	0.000
5	A	154	ARG	1	0.840	0.901	2.311	-4.986	-4.116	2.241	-0.614	-2.497	0.002
6	A	155	LEU	0	-0.037	-0.018	5.548	-0.096	-0.096	0.000	0.000	0.000	0.000
7	A	156	ASP	-1	-0.766	-0.851	8.016	0.262	0.262	0.000	0.000	0.000	0.000
8	A	157	LEU	0	0.000	-0.003	10.735	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	158	ARG	1	0.846	0.898	13.728	-0.068	-0.068	0.000	0.000	0.000	0.000
10	A	159	ILE	0	0.008	0.019	17.445	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	160	GLY	0	0.013	0.007	20.791	0.020	0.020	0.000	0.000	0.000	0.000
12	A	161	CYS	0	-0.011	0.001	23.038	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	162	ILE	0	-0.027	-0.011	25.066	0.005	0.005	0.000	0.000	0.000	0.000
14	A	163	ILE	0	-0.001	0.009	27.715	0.001	0.001	0.000	0.000	0.000	0.000
15	A	164	THR	0	-0.049	-0.052	30.470	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	165	ALA	0	0.028	0.017	29.910	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	166	ARG	1	0.949	0.980	31.358	0.048	0.048	0.000	0.000	0.000	0.000
18	A	167	LYS	1	0.920	0.962	31.492	0.076	0.076	0.000	0.000	0.000	0.000
19	A	168	HIS	0	0.002	-0.002	28.034	0.011	0.011	0.000	0.000	0.000	0.000
20	A	169	PRO	0	-0.012	-0.018	31.672	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	170	ASP	-1	-0.825	-0.878	32.829	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	171	ALA	0	-0.020	-0.015	29.690	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	172	ASP	-1	-0.761	-0.871	31.089	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	173	SER	0	-0.028	0.021	28.543	0.002	0.002	0.000	0.000	0.000	0.000
25	A	174	LEU	0	-0.070	-0.049	25.145	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	175	TYR	0	-0.002	-0.014	27.245	0.014	0.014	0.000	0.000	0.000	0.000
27	A	176	VAL	0	-0.031	-0.022	26.991	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	177	GLU	-1	-0.811	-0.914	24.657	-0.106	-0.106	0.000	0.000	0.000	0.000
29	A	178	GLU	-1	-0.838	-0.874	26.658	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	179	VAL	0	-0.015	-0.027	23.229	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	180	ASP	-1	-0.745	-0.833	25.133	0.026	0.026	0.000	0.000	0.000	0.000
32	A	181	VAL	0	0.006	-0.018	19.647	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	182	GLY	0	0.058	0.024	22.125	0.015	0.015	0.000	0.000	0.000	0.000
34	A	183	GLU	-1	-0.853	-0.870	20.580	0.086	0.086	0.000	0.000	0.000	0.000
35	A	184	ILE	0	0.026	-0.001	24.975	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	185	ALA	0	0.014	0.019	27.105	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	186	PRO	0	0.020	0.020	26.165	0.004	0.004	0.000	0.000	0.000	0.000
38	A	187	ARG	1	0.766	0.863	17.072	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	188	THR	0	0.039	0.038	24.251	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	189	VAL	0	-0.054	-0.012	21.174	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	190	VAL	0	0.002	0.005	22.627	0.003	0.003	0.000	0.000	0.000	0.000
42	A	191	SER	0	0.009	-0.010	22.228	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	192	GLY	0	-0.007	-0.001	22.860	0.013	0.013	0.000	0.000	0.000	0.000
44	A	193	LEU	0	0.015	-0.013	22.757	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	194	VAL	0	0.023	0.024	26.305	0.006	0.006	0.000	0.000	0.000	0.000
46	A	195	ASN	0	-0.049	-0.012	29.025	0.015	0.015	0.000	0.000	0.000	0.000
47	A	196	HIS	0	-0.002	-0.002	25.994	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	197	VAL	0	0.025	0.023	26.650	0.001	0.001	0.000	0.000	0.000	0.000
49	A	198	PRO	0	0.045	0.066	29.779	0.002	0.002	0.000	0.000	0.000	0.000
50	A	199	LEU	0	0.042	0.003	32.343	0.001	0.001	0.000	0.000	0.000	0.000
51	A	200	GLU	-1	-0.877	-0.935	33.325	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	201	GLN	0	0.029	0.041	31.295	0.004	0.004	0.000	0.000	0.000	0.000
53	A	202	MET	0	-0.031	-0.007	26.012	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	203	GLN	0	-0.041	-0.026	29.780	0.006	0.006	0.000	0.000	0.000	0.000
55	A	204	ASN	0	0.034	0.013	31.248	0.003	0.003	0.000	0.000	0.000	0.000
56	A	205	ARG	1	0.807	0.898	26.443	0.107	0.107	0.000	0.000	0.000	0.000
57	A	206	MET	0	-0.004	0.000	25.421	0.001	0.001	0.000	0.000	0.000	0.000
58	A	207	VAL	0	-0.018	-0.015	21.598	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	208	ILE	0	0.031	0.002	16.050	0.019	0.019	0.000	0.000	0.000	0.000
60	A	209	LEU	0	0.001	-0.008	17.349	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	210	LEU	0	-0.005	0.006	10.008	0.011	0.011	0.000	0.000	0.000	0.000
62	A	211	CYS	0	-0.031	-0.028	13.796	0.000	0.000	0.000	0.000	0.000	0.000
63	A	212	ASN	0	0.043	0.019	8.728	-0.091	-0.091	0.000	0.000	0.000	0.000
64	A	213	LEU	0	0.004	0.012	10.752	0.025	0.025	0.000	0.000	0.000	0.000
65	A	214	LYS	1	0.879	0.945	12.822	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	215	PRO	0	0.012	0.018	15.084	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	216	ALA	0	0.044	0.010	18.422	0.006	0.006	0.000	0.000	0.000	0.000
68	A	217	LYS	1	0.927	0.969	20.280	0.034	0.034	0.000	0.000	0.000	0.000
69	A	218	MET	0	-0.012	-0.005	20.624	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	219	ARG	1	0.917	0.960	25.204	0.121	0.121	0.000	0.000	0.000	0.000
71	A	220	GLY	0	0.019	0.009	28.591	0.005	0.005	0.000	0.000	0.000	0.000
72	A	221	VAL	0	0.038	0.026	26.476	0.008	0.008	0.000	0.000	0.000	0.000
73	A	222	LEU	0	-0.044	-0.019	22.047	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	223	SER	0	0.032	0.026	20.342	0.011	0.011	0.000	0.000	0.000	0.000
75	A	224	GLN	0	-0.004	-0.041	19.791	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	225	ALA	0	0.011	0.022	17.066	0.020	0.020	0.000	0.000	0.000	0.000
77	A	226	MET	0	-0.051	-0.005	13.341	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	227	VAL	0	0.062	0.032	16.942	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	228	MET	0	-0.060	-0.018	11.800	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	229	CYS	0	-0.011	-0.015	16.825	0.046	0.046	0.000	0.000	0.000	0.000
81	A	230	ALA	0	0.070	0.055	17.070	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	231	SER	0	-0.028	-0.053	17.698	0.021	0.021	0.000	0.000	0.000	0.000
83	A	232	SER	0	0.044	0.053	19.504	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	233	PRO	0	-0.019	-0.015	21.782	0.007	0.007	0.000	0.000	0.000	0.000
85	A	234	GLU	-1	-0.873	-0.929	24.097	-0.222	-0.222	0.000	0.000	0.000	0.000
86	A	235	LYS	1	0.879	0.940	24.865	0.181	0.181	0.000	0.000	0.000	0.000
87	A	236	ILE	0	0.024	0.018	21.224	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	237	GLU	-1	-0.714	-0.852	22.224	-0.152	-0.152	0.000	0.000	0.000	0.000
89	A	238	ILE	0	0.019	0.017	21.459	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	239	LEU	0	-0.023	0.002	16.476	0.012	0.012	0.000	0.000	0.000	0.000
91	A	240	ALA	0	0.005	-0.001	20.879	0.014	0.014	0.000	0.000	0.000	0.000
92	A	241	PRO	0	0.023	0.002	21.594	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	242	PRO	0	-0.030	0.019	22.331	0.000	0.000	0.000	0.000	0.000	0.000
94	A	243	ASN	0	0.039	-0.006	25.293	0.005	0.005	0.000	0.000	0.000	0.000
95	A	244	GLY	0	0.021	0.006	28.271	0.006	0.006	0.000	0.000	0.000	0.000
96	A	245	SER	0	-0.020	-0.001	23.964	0.010	0.010	0.000	0.000	0.000	0.000
97	A	246	VAL	0	0.002	-0.002	25.230	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	247	PRO	0	-0.017	0.007	24.033	0.003	0.003	0.000	0.000	0.000	0.000
99	A	248	GLY	0	0.054	0.020	21.324	0.013	0.013	0.000	0.000	0.000	0.000
100	A	249	ASP	-1	-0.852	-0.897	20.554	0.064	0.064	0.000	0.000	0.000	0.000
101	A	250	ARG	1	0.852	0.897	13.687	-0.298	-0.298	0.000	0.000	0.000	0.000
102	A	251	ILE	0	-0.033	0.010	14.047	0.003	0.003	0.000	0.000	0.000	0.000
103	A	252	THR	0	-0.042	-0.017	13.162	0.017	0.017	0.000	0.000	0.000	0.000
104	A	253	PHE	0	0.026	-0.015	11.343	-0.086	-0.086	0.000	0.000	0.000	0.000
105	A	254	ASP	-1	-0.841	-0.907	12.574	0.319	0.319	0.000	0.000	0.000	0.000
106	A	255	ALA	0	0.010	0.002	12.696	0.091	0.091	0.000	0.000	0.000	0.000
107	A	256	PHE	0	-0.026	-0.010	7.698	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	257	PRO	0	0.040	0.043	9.419	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	258	GLY	0	0.060	0.014	8.577	0.371	0.371	0.000	0.000	0.000	0.000
110	A	259	GLU	-1	-0.755	-0.845	9.668	0.254	0.254	0.000	0.000	0.000	0.000
111	A	260	PRO	0	0.013	0.011	8.567	0.224	0.224	0.000	0.000	0.000	0.000
112	A	261	ASP	-1	-0.797	-0.841	6.747	1.340	1.340	0.000	0.000	0.000	0.000
113	A	262	LYS	1	0.987	0.998	9.442	-0.399	-0.399	0.000	0.000	0.000	0.000
114	A	263	GLU	-1	-0.790	-0.891	11.691	0.012	0.012	0.000	0.000	0.000	0.000
115	A	264	LEU	0	-0.034	0.014	6.281	0.081	0.081	0.000	0.000	0.000	0.000
116	A	265	ASN	0	0.000	-0.014	8.040	-0.189	-0.189	0.000	0.000	0.000	0.000
117	A	266	PRO	0	0.050	0.031	8.695	-0.115	-0.115	0.000	0.000	0.000	0.000
118	A	267	LYS	1	0.917	0.958	10.631	0.040	0.040	0.000	0.000	0.000	0.000
119	A	268	LYS	1	0.941	0.957	5.664	-0.281	-0.281	0.000	0.000	0.000	0.000
120	A	269	LYS	1	0.942	0.996	6.553	0.226	0.226	0.000	0.000	0.000	0.000
121	A	270	ILE	0	0.088	0.034	1.969	-1.092	-0.910	3.816	-1.047	-2.951	0.002
122	A	271	TRP	0	0.014	0.010	3.210	-1.896	-1.071	0.074	-0.360	-0.539	-0.004
123	A	272	GLU	-1	-0.904	-0.958	5.696	-0.916	-0.916	0.000	0.000	0.000	0.000
124	A	273	GLN	0	0.007	-0.014	2.315	-1.468	-1.735	4.361	-1.259	-2.834	-0.017
125	A	274	ILE	0	0.004	0.022	2.509	-0.953	-0.564	1.605	-0.387	-1.608	-0.002
126	A	275	GLN	0	0.011	0.013	4.692	0.497	0.561	-0.001	-0.012	-0.051	0.000
127	A	276	PRO	0	-0.032	-0.011	7.168	0.231	0.231	0.000	0.000	0.000	0.000
128	A	277	ASP	-1	-0.777	-0.867	7.278	-1.886	-1.886	0.000	0.000	0.000	0.000
129	A	278	LEU	0	-0.055	-0.025	8.402	0.171	0.171	0.000	0.000	0.000	0.000
130	A	279	HIS	0	-0.028	-0.007	10.852	0.078	0.078	0.000	0.000	0.000	0.000
131	A	280	THR	0	-0.010	-0.006	14.599	0.015	0.015	0.000	0.000	0.000	0.000
132	A	281	ASN	0	0.023	0.011	17.867	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	282	ASP	-1	-0.814	-0.919	19.697	-0.166	-0.166	0.000	0.000	0.000	0.000
134	A	283	GLU	-1	-0.857	-0.915	22.878	-0.109	-0.109	0.000	0.000	0.000	0.000
135	A	284	CYS	0	-0.060	-0.020	22.057	0.011	0.011	0.000	0.000	0.000	0.000
136	A	285	VAL	0	-0.021	0.001	18.893	0.001	0.001	0.000	0.000	0.000	0.000
137	A	286	ALA	0	0.006	0.004	15.780	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	287	THR	0	-0.047	-0.016	14.409	0.029	0.029	0.000	0.000	0.000	0.000
139	A	288	TYR	0	0.029	-0.021	4.840	0.042	0.042	0.000	0.000	0.000	0.000
140	A	289	LYS	1	0.876	0.935	7.738	1.017	1.017	0.000	0.000	0.000	0.000
141	A	290	GLY	0	0.049	0.036	11.631	0.093	0.093	0.000	0.000	0.000	0.000
142	A	291	VAL	0	-0.033	-0.002	13.074	0.081	0.081	0.000	0.000	0.000	0.000
143	A	292	PRO	0	0.022	-0.001	14.212	-0.054	-0.054	0.000	0.000	0.000	0.000
144	A	293	PHE	0	0.016	0.011	12.123	0.034	0.034	0.000	0.000	0.000	0.000
145	A	294	GLU	-1	-0.783	-0.860	16.014	0.019	0.019	0.000	0.000	0.000	0.000
146	A	295	VAL	0	0.003	0.031	18.218	0.019	0.019	0.000	0.000	0.000	0.000
147	A	296	LYS	1	0.994	0.977	18.010	-0.199	-0.199	0.000	0.000	0.000	0.000
148	A	297	GLY	0	0.058	0.034	22.372	0.000	0.000	0.000	0.000	0.000	0.000
149	A	298	LYS	1	0.818	0.919	24.548	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	299	GLY	0	0.067	0.045	23.859	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	300	VAL	0	0.015	0.007	20.514	0.004	0.004	0.000	0.000	0.000	0.000
152	A	301	CYS	0	-0.044	-0.003	18.201	0.014	0.014	0.000	0.000	0.000	0.000
153	A	302	ARG	1	0.920	0.962	20.055	0.094	0.094	0.000	0.000	0.000	0.000
154	A	303	ALA	0	0.005	0.023	21.166	0.009	0.009	0.000	0.000	0.000	0.000
155	A	304	GLN	0	-0.050	-0.028	22.809	0.011	0.011	0.000	0.000	0.000	0.000
156	A	305	THR	0	-0.061	-0.052	25.997	0.006	0.006	0.000	0.000	0.000	0.000
157	A	306	MET	0	-0.047	-0.001	21.932	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	307	SER	0	0.081	0.050	22.047	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	308	ASN	0	-0.021	-0.007	19.390	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	309	SER	0	-0.018	0.007	19.075	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	310	GLY	0	0.036	0.024	15.150	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	311	ILE	0	-0.053	-0.017	13.039	0.074	0.074	0.000	0.000	0.000	0.000
163	A	312	LYS	1	0.835	0.920	12.304	0.386	0.386	0.000	0.000	0.000	0.000
164	A	313	LEU	0	0.018	0.002	7.733	0.051	0.051	0.000	0.000	0.000	0.000
165	A	0	NME	0	0.024	0.032	11.349	0.027	0.027	0.000	0.000	0.000	0.000
166	A	321	HOH	0	-0.026	-0.026	20.193	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	322	HOH	0	-0.011	-0.011	19.701	0.008	0.008	0.000	0.000	0.000	0.000
168	A	323	HOH	0	-0.061	-0.049	23.466	0.000	0.000	0.000	0.000	0.000	0.000
169	A	324	HOH	0	-0.034	-0.028	8.692	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	325	HOH	0	0.034	0.021	25.097	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	326	HOH	0	-0.007	-0.004	10.545	-0.072	-0.072	0.000	0.000	0.000	0.000
172	A	327	HOH	0	0.036	0.025	28.832	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	328	HOH	0	0.032	0.020	36.307	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	329	HOH	0	0.011	0.003	15.059	0.010	0.010	0.000	0.000	0.000	0.000
175	A	330	HOH	0	-0.002	0.004	11.271	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	331	HOH	0	-0.071	-0.054	27.958	0.002	0.002	0.000	0.000	0.000	0.000
177	A	332	HOH	0	-0.011	-0.011	26.309	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	333	HOH	0	-0.057	-0.057	7.696	0.142	0.142	0.000	0.000	0.000	0.000
179	A	334	HOH	0	-0.036	-0.036	9.577	-0.072	-0.072	0.000	0.000	0.000	0.000
180	A	335	HOH	0	-0.030	-0.018	21.131	0.006	0.006	0.000	0.000	0.000	0.000
181	A	336	HOH	0	-0.041	-0.028	37.141	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	337	HOH	0	0.002	-0.008	17.435	0.014	0.014	0.000	0.000	0.000	0.000
183	A	338	HOH	0	-0.003	0.015	4.126	0.076	0.128	0.000	-0.008	-0.044	0.000
184	A	339	HOH	0	-0.043	-0.033	34.791	0.002	0.002	0.000	0.000	0.000	0.000
185	A	340	HOH	0	0.029	0.014	11.566	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	341	HOH	0	0.041	0.022	20.614	0.003	0.003	0.000	0.000	0.000	0.000
187	A	342	HOH	0	-0.009	-0.005	12.287	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	343	HOH	0	-0.034	-0.020	26.904	0.002	0.002	0.000	0.000	0.000	0.000
189	A	344	HOH	0	0.016	0.010	25.408	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	345	HOH	0	-0.010	-0.001	11.058	0.002	0.002	0.000	0.000	0.000	0.000
191	A	346	HOH	0	-0.011	-0.006	18.086	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	347	HOH	0	-0.055	-0.040	27.563	0.002	0.002	0.000	0.000	0.000	0.000
193	A	348	HOH	0	-0.014	-0.007	19.629	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	349	HOH	0	-0.009	-0.007	24.497	0.003	0.003	0.000	0.000	0.000	0.000
195	A	350	HOH	0	-0.070	-0.039	30.031	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	351	HOH	0	-0.026	-0.027	35.282	0.002	0.002	0.000	0.000	0.000	0.000
197	A	352	HOH	0	0.045	0.021	20.242	0.006	0.006	0.000	0.000	0.000	0.000
198	A	354	HOH	0	0.035	0.035	16.678	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	356	HOH	0	-0.065	-0.058	12.596	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	357	HOH	0	0.040	0.038	16.779	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	358	HOH	0	-0.039	-0.028	17.647	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	359	HOH	0	-0.048	-0.036	28.283	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	360	HOH	0	0.020	-0.001	29.164	0.001	0.001	0.000	0.000	0.000	0.000
204	A	361	HOH	0	-0.002	0.011	13.707	0.023	0.023	0.000	0.000	0.000	0.000
205	A	362	HOH	0	0.002	0.001	22.408	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	363	HOH	0	-0.033	-0.029	25.467	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	364	HOH	0	-0.031	-0.024	22.282	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	366	HOH	0	0.012	0.001	21.923	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	367	HOH	0	-0.041	-0.038	37.614	0.002	0.002	0.000	0.000	0.000	0.000
210	A	368	HOH	0	-0.031	-0.029	36.549	0.002	0.002	0.000	0.000	0.000	0.000
211	A	370	HOH	0	-0.038	-0.040	19.702	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	371	HOH	0	-0.019	-0.015	25.652	0.004	0.004	0.000	0.000	0.000	0.000
213	A	372	HOH	0	0.024	0.011	6.589	-0.100	-0.100	0.000	0.000	0.000	0.000
214	A	374	HOH	0	0.027	0.020	21.893	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	375	HOH	0	-0.043	-0.039	32.170	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	376	HOH	0	0.031	0.021	33.024	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	377	HOH	0	-0.031	-0.019	28.904	0.000	0.000	0.000	0.000	0.000	0.000
218	A	378	HOH	0	0.032	0.021	29.498	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	379	HOH	0	-0.041	-0.027	6.700	-0.154	-0.154	0.000	0.000	0.000	0.000
220	A	380	HOH	0	-0.037	-0.027	15.051	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	381	HOH	0	0.029	0.020	34.785	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	382	HOH	0	-0.036	-0.031	12.070	0.047	0.047	0.000	0.000	0.000	0.000
223	A	383	HOH	0	-0.034	-0.016	25.037	0.004	0.004	0.000	0.000	0.000	0.000
224	A	384	HOH	0	0.000	-0.003	4.985	-0.129	-0.129	0.000	0.000	0.000	0.000
225	A	385	HOH	0	-0.056	-0.036	28.261	0.004	0.004	0.000	0.000	0.000	0.000
226	A	386	HOH	0	-0.040	-0.020	21.569	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	387	HOH	0	-0.032	-0.023	29.943	0.002	0.002	0.000	0.000	0.000	0.000
228	A	388	HOH	0	0.039	0.020	14.977	0.019	0.019	0.000	0.000	0.000	0.000
229	A	389	HOH	0	-0.035	-0.026	31.367	0.003	0.003	0.000	0.000	0.000	0.000
230	A	390	HOH	0	-0.034	-0.017	16.007	0.015	0.015	0.000	0.000	0.000	0.000
231	A	391	HOH	0	-0.015	-0.031	14.064	0.038	0.038	0.000	0.000	0.000	0.000
232	A	392	HOH	0	0.026	0.021	12.184	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	393	HOH	0	-0.014	-0.008	6.205	-0.129	-0.129	0.000	0.000	0.000	0.000
234	A	394	HOH	0	-0.007	-0.003	23.041	0.002	0.002	0.000	0.000	0.000	0.000
235	A	395	HOH	0	0.035	0.023	24.775	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	396	HOH	0	-0.004	-0.008	19.449	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	397	HOH	0	-0.031	-0.023	14.575	0.027	0.027	0.000	0.000	0.000	0.000
238	A	398	HOH	0	-0.042	-0.041	13.237	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	399	HOH	0	-0.084	-0.070	22.970	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	400	HOH	0	0.035	0.023	9.690	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	401	HOH	0	-0.031	-0.029	29.373	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	402	HOH	0	0.009	-0.011	30.431	0.002	0.002	0.000	0.000	0.000	0.000
243	A	403	HOH	0	-0.008	-0.013	38.944	0.002	0.002	0.000	0.000	0.000	0.000
244	A	404	HOH	0	-0.019	-0.011	11.899	0.018	0.018	0.000	0.000	0.000	0.000
245	A	406	HOH	0	-0.084	-0.047	34.592	0.001	0.001	0.000	0.000	0.000	0.000
246	A	407	HOH	0	-0.017	-0.009	16.364	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	409	HOH	0	-0.046	-0.029	28.837	0.002	0.002	0.000	0.000	0.000	0.000
248	A	411	HOH	0	-0.011	-0.018	30.666	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	414	HOH	0	-0.044	-0.027	32.884	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	416	HOH	0	0.016	0.012	26.808	0.004	0.004	0.000	0.000	0.000	0.000
251	A	417	HOH	0	-0.041	-0.025	19.059	0.007	0.007	0.000	0.000	0.000	0.000
252	A	439	HOH	0	-0.021	-0.016	2.794	0.010	1.018	0.101	-0.523	-0.586	-0.002
253	A	440	HOH	0	-0.019	-0.019	22.743	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	447	HOH	0	-0.007	0.005	33.409	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	451	HOH	0	-0.018	-0.026	24.927	0.002	0.002	0.000	0.000	0.000	0.000
256	A	454	HOH	0	-0.010	-0.003	16.538	0.006	0.006	0.000	0.000	0.000	0.000
257	A	455	HOH	0	0.030	0.021	28.412	0.001	0.001	0.000	0.000	0.000	0.000
258	A	463	HOH	0	-0.012	-0.008	35.769	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	464	HOH	0	-0.020	-0.011	19.229	0.009	0.009	0.000	0.000	0.000	0.000
260	A	466	HOH	0	-0.033	-0.032	35.831	0.002	0.002	0.000	0.000	0.000	0.000
261	A	469	HOH	0	0.051	0.040	24.917	0.007	0.007	0.000	0.000	0.000	0.000
262	A	470	HOH	0	-0.031	-0.023	6.528	0.229	0.229	0.000	0.000	0.000	0.000
263	A	471	HOH	0	-0.034	-0.018	15.638	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	472	HOH	0	-0.037	-0.021	9.223	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	474	HOH	0	0.029	0.014	30.983	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	475	HOH	0	-0.048	-0.048	14.463	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	477	HOH	0	-0.008	-0.015	28.390	0.003	0.003	0.000	0.000	0.000	0.000
268	A	478	HOH	0	-0.051	-0.054	15.190	0.005	0.005	0.000	0.000	0.000	0.000
269	A	482	HOH	0	-0.061	-0.044	14.807	-0.023	-0.023	0.000	0.000	0.000	0.000
270	A	484	HOH	0	-0.028	-0.016	13.997	0.015	0.015	0.000	0.000	0.000	0.000
271	A	485	HOH	0	-0.047	-0.026	34.475	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	491	HOH	0	0.038	0.018	19.417	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	493	HOH	0	-0.041	-0.028	23.869	0.007	0.007	0.000	0.000	0.000	0.000
274	A	495	HOH	0	-0.013	-0.011	9.357	0.053	0.053	0.000	0.000	0.000	0.000
275	A	496	HOH	0	-0.047	-0.034	15.004	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	498	HOH	0	-0.039	-0.032	25.876	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	499	HOH	0	-0.054	-0.034	6.292	0.145	0.145	0.000	0.000	0.000	0.000
278	A	503	HOH	0	-0.035	-0.018	24.310	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	505	HOH	0	-0.032	-0.016	2.468	-1.139	0.056	0.211	-0.677	-0.729	-0.005
280	A	507	HOH	0	0.023	0.013	24.439	0.002	0.002	0.000	0.000	0.000	0.000
281	A	513	HOH	0	-0.042	-0.028	25.280	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	517	HOH	0	-0.019	-0.014	7.522	0.169	0.169	0.000	0.000	0.000	0.000
283	A	523	HOH	0	-0.028	-0.020	16.434	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	524	HOH	0	-0.049	-0.038	20.701	0.009	0.009	0.000	0.000	0.000	0.000
285	A	528	HOH	0	-0.054	-0.038	27.231	0.002	0.002	0.000	0.000	0.000	0.000
286	A	534	HOH	0	-0.010	-0.010	5.382	-0.030	-0.030	0.000	0.000	0.000	0.000
287	A	535	HOH	0	-0.004	-0.005	15.336	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	539	HOH	0	0.007	0.001	34.880	0.002	0.002	0.000	0.000	0.000	0.000
289	A	542	HOH	0	-0.037	-0.019	17.206	0.000	0.000	0.000	0.000	0.000	0.000
290	A	545	HOH	0	0.039	0.022	25.317	0.004	0.004	0.000	0.000	0.000	0.000
291	A	547	HOH	0	0.012	0.015	29.495	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	548	HOH	0	-0.012	-0.022	28.350	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	549	HOH	0	-0.002	-0.009	28.978	0.003	0.003	0.000	0.000	0.000	0.000
294	A	551	HOH	0	-0.037	-0.022	27.820	0.004	0.004	0.000	0.000	0.000	0.000
295	A	558	HOH	0	-0.032	-0.018	7.684	0.052	0.052	0.000	0.000	0.000	0.000
296	A	564	HOH	0	0.034	0.016	5.433	0.061	0.061	0.000	0.000	0.000	0.000
297	A	565	HOH	0	0.026	0.015	3.694	0.307	0.424	0.001	-0.040	-0.078	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:150:ILE)