FMO DATABASE

FMODB ID: X165Z

Calculation Name: 1NA5-A-Xray30

Preferred Name: Integrin alpha M

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1NA5

Chain ID: A

ChEMBL ID: CHEMBL3826

UniProt ID: P11215

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	308
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2764721.304603
FMO2-HF: Nuclear repulsion	2679220.857871
FMO2-HF: Total energy	-85500.446733
FMO2-MP2: Total energy	-85751.300994

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:129:ACE)

Summations of interaction energy for fragment #1(A:129:ACE)

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.
4.91	6.367	0.02	-0.563	-0.913	0

Interaction energy analysis for fragmet #1(A:129:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.087 / q_NPA : 0.036

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	131	GLU	-1	-0.841	-0.914	3.847	0.967	1.926	-0.009	-0.345	-0.604	0.000
4	A	132	ASP	-1	-0.860	-0.937	5.946	-0.591	-0.591	0.000	0.000	0.000	0.000
5	A	133	SER	0	-0.043	-0.024	7.210	0.173	0.173	0.000	0.000	0.000	0.000
6	A	134	ASP	-1	-0.745	-0.813	9.585	-0.224	-0.224	0.000	0.000	0.000	0.000
7	A	135	ILE	0	0.008	-0.014	9.849	0.045	0.045	0.000	0.000	0.000	0.000
8	A	136	ALA	0	0.007	-0.003	14.024	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	137	PHE	0	0.000	-0.007	15.892	0.021	0.021	0.000	0.000	0.000	0.000
10	A	138	LEU	0	0.003	0.009	20.028	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	139	ILE	0	-0.038	-0.036	23.450	0.008	0.008	0.000	0.000	0.000	0.000
12	A	140	ASP	-1	-0.702	-0.831	25.776	0.013	0.013	0.000	0.000	0.000	0.000
13	A	141	GLY	0	0.008	-0.015	29.253	0.000	0.000	0.000	0.000	0.000	0.000
14	A	142	SER	0	0.006	0.010	31.899	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	143	GLY	0	-0.035	-0.024	34.897	0.000	0.000	0.000	0.000	0.000	0.000
16	A	144	SER	0	-0.045	-0.015	34.762	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	145	ILE	0	-0.002	0.025	30.718	0.002	0.002	0.000	0.000	0.000	0.000
18	A	146	ILE	0	0.019	0.027	34.955	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	147	PRO	0	0.089	0.025	35.058	0.000	0.000	0.000	0.000	0.000	0.000
20	A	148	HIS	0	-0.062	-0.054	33.717	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	149	ASP	-1	-0.711	-0.857	32.219	0.021	0.021	0.000	0.000	0.000	0.000
22	A	150	PHE	0	0.067	0.050	30.290	0.001	0.001	0.000	0.000	0.000	0.000
23	A	151	ARG	1	0.894	0.952	29.558	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	152	ARG	1	0.878	0.950	28.807	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	153	MET	0	0.046	0.037	25.426	0.004	0.004	0.000	0.000	0.000	0.000
26	A	154	LYS	1	0.820	0.916	24.711	0.013	0.013	0.000	0.000	0.000	0.000
27	A	155	GLU	-1	-0.796	-0.848	24.313	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	156	PHE	0	0.010	0.005	19.675	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	157	VAL	0	0.023	0.012	20.123	0.003	0.003	0.000	0.000	0.000	0.000
30	A	158	SER	0	-0.016	-0.019	19.333	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	159	THR	0	-0.001	0.004	18.929	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	160	VAL	0	0.012	0.010	15.133	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	161	MET	0	-0.049	-0.012	14.722	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	162	GLU	-1	-0.869	-0.933	14.472	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	163	GLN	0	-0.064	-0.026	13.681	0.003	0.003	0.000	0.000	0.000	0.000
36	A	164	LEU	0	0.022	0.029	10.210	0.028	0.028	0.000	0.000	0.000	0.000
37	A	165	LYS	1	0.898	0.980	9.756	0.089	0.089	0.000	0.000	0.000	0.000
38	A	166	LYS	1	0.929	0.981	3.461	-0.707	-0.520	0.012	-0.066	-0.133	0.001
39	A	167	SER	0	0.020	-0.002	9.178	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	168	LYS	1	0.868	0.957	7.361	1.347	1.347	0.000	0.000	0.000	0.000
41	A	169	THR	0	-0.002	0.022	8.140	0.092	0.092	0.000	0.000	0.000	0.000
42	A	170	LEU	0	-0.002	0.015	10.495	0.029	0.029	0.000	0.000	0.000	0.000
43	A	171	PHE	0	0.023	-0.005	12.502	0.021	0.021	0.000	0.000	0.000	0.000
44	A	172	SER	0	-0.027	-0.030	16.328	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	173	LEU	0	-0.034	-0.016	19.642	0.011	0.011	0.000	0.000	0.000	0.000
46	A	174	MET	0	0.005	0.009	22.315	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	175	GLN	0	-0.024	-0.033	25.345	0.009	0.009	0.000	0.000	0.000	0.000
48	A	176	TYR	0	-0.032	-0.015	27.261	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	177	SER	0	0.130	0.079	30.320	0.002	0.002	0.000	0.000	0.000	0.000
50	A	178	GLU	-1	-0.768	-0.868	33.731	0.004	0.004	0.000	0.000	0.000	0.000
51	A	179	GLU	-1	-0.939	-0.931	35.226	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	180	PHE	0	0.026	-0.028	30.165	0.001	0.001	0.000	0.000	0.000	0.000
53	A	181	ARG	1	0.890	0.942	30.112	0.015	0.015	0.000	0.000	0.000	0.000
54	A	182	ILE	0	0.020	0.019	25.223	0.001	0.001	0.000	0.000	0.000	0.000
55	A	183	HIS	0	0.002	0.000	25.759	0.001	0.001	0.000	0.000	0.000	0.000
56	A	184	PHE	0	0.013	0.003	19.529	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	185	THR	0	0.026	0.047	22.521	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	186	PHE	0	0.037	0.008	15.916	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	187	LYS	1	0.898	0.957	19.268	0.079	0.079	0.000	0.000	0.000	0.000
60	A	188	GLU	-1	-0.798	-0.883	21.601	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	189	PHE	0	0.010	0.020	15.378	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	190	GLN	0	0.046	0.019	17.881	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	191	ASN	0	-0.010	-0.008	19.122	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	192	ASN	0	0.008	0.016	21.836	0.000	0.000	0.000	0.000	0.000	0.000
65	A	193	PRO	0	0.042	0.053	17.405	0.013	0.013	0.000	0.000	0.000	0.000
66	A	194	ASN	0	-0.053	-0.046	18.792	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	195	PRO	0	0.051	0.022	17.431	0.013	0.013	0.000	0.000	0.000	0.000
68	A	196	ARG	1	0.808	0.877	20.391	0.032	0.032	0.000	0.000	0.000	0.000
69	A	197	SER	0	-0.031	-0.012	23.503	0.006	0.006	0.000	0.000	0.000	0.000
70	A	198	LEU	0	0.027	0.030	21.311	0.006	0.006	0.000	0.000	0.000	0.000
71	A	199	VAL	0	0.021	0.011	22.019	0.006	0.006	0.000	0.000	0.000	0.000
72	A	200	LYS	1	0.924	0.957	25.152	0.023	0.023	0.000	0.000	0.000	0.000
73	A	201	PRO	0	-0.031	-0.012	27.773	0.006	0.006	0.000	0.000	0.000	0.000
74	A	202	ILE	0	-0.038	0.018	26.793	0.002	0.002	0.000	0.000	0.000	0.000
75	A	203	THR	0	0.004	-0.011	30.496	0.002	0.002	0.000	0.000	0.000	0.000
76	A	204	GLN	0	-0.036	-0.013	32.833	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	205	LEU	0	-0.041	-0.018	32.088	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	206	LEU	0	-0.002	0.017	35.306	0.000	0.000	0.000	0.000	0.000	0.000
79	A	207	GLY	0	0.060	0.037	36.899	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	208	ARG	1	0.833	0.900	37.803	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	209	THR	0	0.046	0.007	32.340	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	210	HIS	0	-0.105	-0.041	33.617	0.001	0.001	0.000	0.000	0.000	0.000
83	A	211	THR	0	0.060	-0.007	27.974	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	212	ALA	0	-0.006	0.016	28.663	0.001	0.001	0.000	0.000	0.000	0.000
85	A	213	THR	0	-0.017	-0.042	29.388	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	214	GLY	0	0.018	0.012	28.365	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	215	ILE	0	-0.001	-0.006	24.097	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	216	ARG	1	0.822	0.890	25.193	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	217	LYS	1	0.919	0.963	26.928	0.006	0.006	0.000	0.000	0.000	0.000
90	A	218	VAL	0	0.008	0.013	21.159	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	219	VAL	0	-0.041	-0.019	22.096	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	220	ARG	1	0.827	0.895	23.325	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	221	GLU	-1	-0.831	-0.917	25.798	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	222	LEU	0	-0.028	0.008	21.078	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	223	PHE	0	-0.029	-0.018	15.752	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	224	ASN	0	0.057	0.043	20.567	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	225	ILE	0	0.055	0.020	21.869	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	226	THR	0	-0.033	-0.018	22.913	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	227	ASN	0	-0.011	-0.034	23.390	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	228	GLY	0	-0.068	-0.036	20.747	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	229	ALA	0	0.013	0.040	17.710	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	230	ARG	1	0.816	0.866	11.379	0.339	0.339	0.000	0.000	0.000	0.000
103	A	231	LYS	1	0.978	0.983	15.986	0.089	0.089	0.000	0.000	0.000	0.000
104	A	232	ASN	0	-0.018	-0.027	14.324	0.000	0.000	0.000	0.000	0.000	0.000
105	A	233	ALA	0	0.026	0.049	11.344	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	234	PHE	0	0.013	0.007	6.052	0.068	0.068	0.000	0.000	0.000	0.000
107	A	235	LYS	1	0.863	0.953	11.047	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	236	ILE	0	-0.009	0.001	9.537	0.036	0.036	0.000	0.000	0.000	0.000
109	A	237	LEU	0	0.017	0.010	14.105	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	238	VAL	0	-0.015	-0.001	15.917	0.023	0.023	0.000	0.000	0.000	0.000
111	A	239	VAL	0	0.004	-0.006	18.484	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	240	ILE	0	-0.028	-0.015	21.716	0.009	0.009	0.000	0.000	0.000	0.000
113	A	241	THR	0	-0.001	-0.015	24.477	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	242	ASP	-1	-0.769	-0.880	27.999	0.030	0.030	0.000	0.000	0.000	0.000
115	A	243	GLY	0	0.041	0.024	31.129	0.000	0.000	0.000	0.000	0.000	0.000
116	A	244	GLU	-1	-0.923	-0.937	32.189	0.028	0.028	0.000	0.000	0.000	0.000
117	A	245	LYS	1	0.780	0.891	32.271	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	246	PHE	0	0.014	-0.014	34.220	0.000	0.000	0.000	0.000	0.000	0.000
119	A	247	GLY	0	-0.012	-0.013	37.636	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	248	ASP	-1	-0.742	-0.840	33.327	0.010	0.010	0.000	0.000	0.000	0.000
121	A	249	PRO	0	-0.011	0.010	36.795	0.001	0.001	0.000	0.000	0.000	0.000
122	A	250	LEU	0	-0.009	-0.002	32.602	0.000	0.000	0.000	0.000	0.000	0.000
123	A	251	GLY	0	0.066	0.016	34.439	0.001	0.001	0.000	0.000	0.000	0.000
124	A	252	TYR	0	-0.024	-0.068	28.905	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	253	GLU	-1	-0.824	-0.890	29.953	0.026	0.026	0.000	0.000	0.000	0.000
126	A	254	ASP	-1	-0.766	-0.871	31.988	0.014	0.014	0.000	0.000	0.000	0.000
127	A	255	VAL	0	-0.077	-0.024	27.623	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	256	ILE	0	0.008	0.018	24.798	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	257	PRO	0	0.011	0.010	25.081	0.002	0.002	0.000	0.000	0.000	0.000
130	A	258	GLU	-1	-0.791	-0.867	25.608	0.000	0.000	0.000	0.000	0.000	0.000
131	A	259	ALA	0	0.034	0.013	22.074	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	260	ASP	-1	-0.752	-0.836	21.056	0.068	0.068	0.000	0.000	0.000	0.000
133	A	261	ARG	1	0.947	0.992	21.032	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	262	GLU	-1	-0.850	-0.921	20.968	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	263	GLY	0	0.017	0.016	17.457	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	264	VAL	0	-0.015	-0.007	16.054	0.007	0.007	0.000	0.000	0.000	0.000
137	A	265	ILE	0	-0.030	-0.003	11.992	0.012	0.012	0.000	0.000	0.000	0.000
138	A	266	ARG	1	0.768	0.851	15.867	-0.074	-0.074	0.000	0.000	0.000	0.000
139	A	267	TYR	0	0.009	0.008	11.989	0.028	0.028	0.000	0.000	0.000	0.000
140	A	268	VAL	0	-0.027	0.000	18.346	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	269	ILE	0	-0.005	-0.012	19.608	0.010	0.010	0.000	0.000	0.000	0.000
142	A	270	GLY	0	0.034	0.023	23.344	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	271	VAL	0	-0.034	-0.027	26.725	0.005	0.005	0.000	0.000	0.000	0.000
144	A	272	GLY	0	0.053	0.040	28.999	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	273	ASP	-1	-0.774	-0.911	32.549	0.037	0.037	0.000	0.000	0.000	0.000
146	A	274	ALA	0	0.013	0.033	33.374	0.001	0.001	0.000	0.000	0.000	0.000
147	A	275	PHE	0	-0.041	-0.026	30.270	0.002	0.002	0.000	0.000	0.000	0.000
148	A	276	ARG	1	0.859	0.948	31.564	-0.039	-0.039	0.000	0.000	0.000	0.000
149	A	277	SER	0	-0.011	-0.012	33.786	0.004	0.004	0.000	0.000	0.000	0.000
150	A	278	GLU	-1	-0.918	-0.967	31.692	0.066	0.066	0.000	0.000	0.000	0.000
151	A	279	LYS	1	0.995	0.993	32.810	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	280	SER	0	0.009	0.017	33.641	0.000	0.000	0.000	0.000	0.000	0.000
153	A	281	ARG	1	0.951	0.978	28.016	-0.070	-0.070	0.000	0.000	0.000	0.000
154	A	282	GLN	0	0.040	0.024	29.069	0.006	0.006	0.000	0.000	0.000	0.000
155	A	283	GLU	-1	-0.667	-0.788	29.837	0.036	0.036	0.000	0.000	0.000	0.000
156	A	284	LEU	0	-0.006	-0.004	25.808	0.001	0.001	0.000	0.000	0.000	0.000
157	A	285	ASN	0	0.022	0.000	25.228	0.010	0.010	0.000	0.000	0.000	0.000
158	A	286	THR	0	-0.013	0.012	25.549	0.002	0.002	0.000	0.000	0.000	0.000
159	A	287	ILE	0	0.024	0.032	23.359	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	288	ALA	0	-0.024	0.001	20.766	0.000	0.000	0.000	0.000	0.000	0.000
161	A	289	SER	0	0.017	0.010	17.967	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	290	LYS	1	0.940	0.982	20.067	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	291	PRO	0	0.004	-0.010	18.170	0.007	0.007	0.000	0.000	0.000	0.000
164	A	292	PRO	0	0.098	0.042	20.096	0.014	0.014	0.000	0.000	0.000	0.000
165	A	293	ARG	1	0.951	0.976	21.153	-0.141	-0.141	0.000	0.000	0.000	0.000
166	A	294	ASP	-1	-0.884	-0.935	16.219	0.240	0.240	0.000	0.000	0.000	0.000
167	A	295	HIS	1	0.837	0.907	14.910	-0.171	-0.171	0.000	0.000	0.000	0.000
168	A	296	VAL	0	0.020	0.023	18.558	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	297	PHE	0	-0.023	-0.003	16.584	0.012	0.012	0.000	0.000	0.000	0.000
170	A	298	GLN	0	-0.042	-0.035	22.565	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	299	VAL	0	0.011	0.015	24.763	0.003	0.003	0.000	0.000	0.000	0.000
172	A	300	ASN	0	0.046	-0.002	27.517	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	301	ASN	0	0.051	0.033	30.021	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	302	PHE	0	0.055	0.017	28.362	0.004	0.004	0.000	0.000	0.000	0.000
175	A	303	GLU	-1	-0.941	-0.959	28.108	0.026	0.026	0.000	0.000	0.000	0.000
176	A	304	ALA	0	0.030	0.010	27.833	0.002	0.002	0.000	0.000	0.000	0.000
177	A	305	LEU	0	0.006	0.054	23.510	0.008	0.008	0.000	0.000	0.000	0.000
178	A	306	LYS	1	0.906	0.937	22.527	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	307	THR	0	-0.075	-0.064	21.939	0.009	0.009	0.000	0.000	0.000	0.000
180	A	308	ILE	0	0.023	0.014	20.197	0.013	0.013	0.000	0.000	0.000	0.000
181	A	309	GLN	0	0.016	0.019	17.941	0.004	0.004	0.000	0.000	0.000	0.000
182	A	310	ASN	0	0.039	0.028	15.002	0.018	0.018	0.000	0.000	0.000	0.000
183	A	311	GLN	0	0.006	-0.001	14.525	0.040	0.040	0.000	0.000	0.000	0.000
184	A	312	LEU	0	0.000	0.004	14.702	0.034	0.034	0.000	0.000	0.000	0.000
185	A	313	ARG	1	0.879	0.931	10.498	-0.179	-0.179	0.000	0.000	0.000	0.000
186	A	314	GLU	-1	-0.880	-0.943	10.063	0.510	0.510	0.000	0.000	0.000	0.000
187	A	315	LYS	1	0.859	0.948	10.051	-0.149	-0.149	0.000	0.000	0.000	0.000
188	A	316	ILE	0	0.008	0.010	8.693	0.047	0.047	0.000	0.000	0.000	0.000
189	A	317	PHE	0	0.000	-0.026	6.097	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	318	ALA	0	0.056	0.051	5.522	0.518	0.518	0.000	0.000	0.000	0.000
191	A	319	ILE	0	-0.071	-0.007	7.650	-0.068	-0.068	0.000	0.000	0.000	0.000
192	A	320	GLY	0	-0.009	0.002	6.027	0.161	0.161	0.000	0.000	0.000	0.000
193	A	321	SER	0	0.005	0.009	4.908	0.284	0.284	0.000	0.000	0.000	0.000
194	A	322	PRO	0	-0.012	-0.002	6.989	0.011	0.011	0.000	0.000	0.000	0.000
195	A	323	GLY	0	-0.047	-0.023	10.501	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	324	ILE	-1	-0.949	-0.955	6.415	0.825	0.825	0.000	0.000	0.000	0.000
197	A	326	HOH	0	0.014	-0.004	25.423	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	327	HOH	0	-0.019	-0.005	30.680	0.000	0.000	0.000	0.000	0.000	0.000
199	A	328	HOH	0	0.011	0.011	34.113	0.000	0.000	0.000	0.000	0.000	0.000
200	A	329	HOH	0	-0.026	-0.028	32.883	0.000	0.000	0.000	0.000	0.000	0.000
201	A	330	HOH	0	-0.003	-0.001	28.033	0.000	0.000	0.000	0.000	0.000	0.000
202	A	331	HOH	0	-0.020	-0.023	29.494	0.001	0.001	0.000	0.000	0.000	0.000
203	A	333	HOH	0	-0.004	-0.005	21.344	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	335	HOH	0	0.000	0.006	18.849	0.005	0.005	0.000	0.000	0.000	0.000
205	A	336	HOH	0	-0.019	-0.026	23.802	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	337	HOH	0	0.010	0.006	35.247	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	338	HOH	0	0.005	-0.007	30.337	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	339	HOH	0	-0.022	-0.013	28.520	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	340	HOH	0	-0.004	-0.012	32.967	0.000	0.000	0.000	0.000	0.000	0.000
210	A	341	HOH	0	-0.007	-0.005	27.150	0.001	0.001	0.000	0.000	0.000	0.000
211	A	342	HOH	0	-0.013	-0.014	31.994	0.001	0.001	0.000	0.000	0.000	0.000
212	A	343	HOH	0	-0.033	-0.035	15.896	0.011	0.011	0.000	0.000	0.000	0.000
213	A	344	HOH	0	0.003	0.003	13.558	0.002	0.002	0.000	0.000	0.000	0.000
214	A	345	HOH	0	-0.068	-0.041	25.755	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	346	HOH	0	0.013	0.001	35.470	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	347	HOH	0	-0.038	-0.027	34.931	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	349	HOH	0	-0.001	-0.007	35.206	0.000	0.000	0.000	0.000	0.000	0.000
218	A	350	HOH	0	0.051	0.025	32.079	0.001	0.001	0.000	0.000	0.000	0.000
219	A	351	HOH	0	-0.013	-0.009	29.453	0.002	0.002	0.000	0.000	0.000	0.000
220	A	352	HOH	0	-0.007	-0.003	34.336	0.001	0.001	0.000	0.000	0.000	0.000
221	A	353	HOH	0	-0.023	-0.023	26.351	0.002	0.002	0.000	0.000	0.000	0.000
222	A	354	HOH	0	-0.019	-0.011	20.490	0.005	0.005	0.000	0.000	0.000	0.000
223	A	356	HOH	0	-0.027	-0.021	28.553	0.001	0.001	0.000	0.000	0.000	0.000
224	A	358	HOH	0	0.012	0.000	22.866	0.000	0.000	0.000	0.000	0.000	0.000
225	A	359	HOH	0	-0.014	-0.012	27.210	0.001	0.001	0.000	0.000	0.000	0.000
226	A	361	HOH	0	-0.046	-0.033	35.806	0.000	0.000	0.000	0.000	0.000	0.000
227	A	362	HOH	0	0.017	0.003	35.650	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	363	HOH	0	-0.014	-0.003	25.094	0.001	0.001	0.000	0.000	0.000	0.000
229	A	364	HOH	0	-0.021	-0.028	20.875	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	365	HOH	0	-0.039	-0.026	37.296	0.000	0.000	0.000	0.000	0.000	0.000
231	A	370	HOH	0	-0.004	-0.017	25.150	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	372	HOH	0	-0.017	-0.016	23.617	0.004	0.004	0.000	0.000	0.000	0.000
233	A	374	HOH	0	0.005	0.000	19.326	0.007	0.007	0.000	0.000	0.000	0.000
234	A	375	HOH	0	-0.022	-0.012	33.108	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	377	HOH	0	-0.038	-0.028	22.557	0.000	0.000	0.000	0.000	0.000	0.000
236	A	378	HOH	0	0.016	0.015	35.513	0.001	0.001	0.000	0.000	0.000	0.000
237	A	380	HOH	0	-0.050	-0.032	30.196	0.001	0.001	0.000	0.000	0.000	0.000
238	A	382	HOH	0	-0.027	-0.020	22.523	0.002	0.002	0.000	0.000	0.000	0.000
239	A	384	HOH	0	-0.025	-0.015	19.308	0.004	0.004	0.000	0.000	0.000	0.000
240	A	385	HOH	0	-0.028	-0.027	16.171	0.006	0.006	0.000	0.000	0.000	0.000
241	A	386	HOH	0	-0.024	-0.030	36.725	0.000	0.000	0.000	0.000	0.000	0.000
242	A	387	HOH	0	-0.002	0.000	6.223	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	388	HOH	0	-0.039	-0.022	4.149	0.364	0.453	0.000	-0.038	-0.052	0.000
244	A	389	HOH	0	-0.034	-0.027	17.857	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	392	HOH	0	-0.008	-0.001	31.913	0.000	0.000	0.000	0.000	0.000	0.000
246	A	394	HOH	0	0.039	0.025	18.310	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	396	HOH	0	-0.038	-0.033	18.929	0.003	0.003	0.000	0.000	0.000	0.000
248	A	397	HOH	0	0.022	0.014	23.605	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	398	HOH	0	-0.016	-0.016	21.948	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	399	HOH	0	-0.007	-0.009	37.943	0.001	0.001	0.000	0.000	0.000	0.000
251	A	401	HOH	0	0.004	0.001	24.239	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	402	HOH	0	-0.016	-0.016	3.669	0.870	1.092	0.017	-0.114	-0.124	-0.001
253	A	404	HOH	0	-0.037	-0.044	33.598	0.000	0.000	0.000	0.000	0.000	0.000
254	A	405	HOH	0	0.000	-0.016	13.657	0.013	0.013	0.000	0.000	0.000	0.000
255	A	406	HOH	0	-0.024	-0.023	11.298	0.022	0.022	0.000	0.000	0.000	0.000
256	A	407	HOH	0	-0.030	-0.026	24.363	0.001	0.001	0.000	0.000	0.000	0.000
257	A	410	HOH	0	-0.035	-0.025	37.632	0.000	0.000	0.000	0.000	0.000	0.000
258	A	411	HOH	0	-0.034	-0.019	25.337	0.002	0.002	0.000	0.000	0.000	0.000
259	A	412	HOH	0	0.018	0.024	15.966	0.013	0.013	0.000	0.000	0.000	0.000
260	A	414	HOH	0	0.015	0.012	13.948	0.013	0.013	0.000	0.000	0.000	0.000
261	A	415	HOH	0	-0.013	-0.004	34.785	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	416	HOH	0	0.023	0.005	33.565	0.001	0.001	0.000	0.000	0.000	0.000
263	A	423	HOH	0	-0.029	-0.022	22.832	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	424	HOH	0	-0.052	-0.028	18.268	0.006	0.006	0.000	0.000	0.000	0.000
265	A	425	HOH	0	-0.064	-0.039	38.252	0.001	0.001	0.000	0.000	0.000	0.000
266	A	426	HOH	0	-0.059	-0.041	27.118	0.002	0.002	0.000	0.000	0.000	0.000
267	A	433	HOH	0	-0.007	-0.010	21.762	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	434	HOH	0	-0.030	-0.023	10.086	-0.037	-0.037	0.000	0.000	0.000	0.000
269	A	436	HOH	0	-0.037	-0.024	10.127	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	437	HOH	0	-0.033	-0.030	25.476	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	438	HOH	0	-0.045	-0.022	30.411	0.000	0.000	0.000	0.000	0.000	0.000
272	A	440	HOH	0	-0.017	-0.012	31.702	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	441	HOH	0	-0.007	-0.017	27.700	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	442	HOH	0	-0.025	-0.028	15.229	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	443	HOH	0	0.017	0.014	27.061	0.000	0.000	0.000	0.000	0.000	0.000
276	A	444	HOH	0	0.047	0.033	40.087	0.000	0.000	0.000	0.000	0.000	0.000
277	A	445	HOH	0	-0.035	-0.039	7.826	0.037	0.037	0.000	0.000	0.000	0.000
278	A	450	HOH	0	0.010	-0.002	12.406	0.022	0.022	0.000	0.000	0.000	0.000
279	A	451	HOH	0	-0.010	-0.011	26.404	0.001	0.001	0.000	0.000	0.000	0.000
280	A	453	HOH	0	0.038	0.023	18.242	0.007	0.007	0.000	0.000	0.000	0.000
281	A	454	HOH	0	0.043	0.023	34.686	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	455	HOH	0	0.049	0.039	36.658	0.001	0.001	0.000	0.000	0.000	0.000
283	A	456	HOH	0	-0.049	-0.046	33.901	0.002	0.002	0.000	0.000	0.000	0.000
284	A	460	HOH	0	-0.068	-0.043	36.874	0.000	0.000	0.000	0.000	0.000	0.000
285	A	461	HOH	0	0.058	0.043	35.117	0.000	0.000	0.000	0.000	0.000	0.000
286	A	462	HOH	0	0.003	0.001	27.392	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	464	HOH	0	-0.029	-0.019	37.957	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	465	HOH	0	-0.042	-0.047	41.614	0.000	0.000	0.000	0.000	0.000	0.000
289	A	467	HOH	0	0.006	0.014	14.623	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	468	HOH	0	-0.034	-0.031	19.407	0.000	0.000	0.000	0.000	0.000	0.000
291	A	470	HOH	0	0.029	0.016	8.004	0.035	0.035	0.000	0.000	0.000	0.000
292	A	471	HOH	0	-0.069	-0.049	35.523	0.000	0.000	0.000	0.000	0.000	0.000
293	A	473	HOH	0	-0.005	-0.013	12.901	0.009	0.009	0.000	0.000	0.000	0.000
294	A	474	HOH	0	-0.036	-0.020	22.179	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	475	HOH	0	-0.060	-0.045	12.771	0.024	0.024	0.000	0.000	0.000	0.000
296	A	480	HOH	0	-0.046	-0.023	25.386	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	482	HOH	0	0.015	0.010	17.993	0.005	0.005	0.000	0.000	0.000	0.000
298	A	484	HOH	0	-0.039	-0.039	37.448	0.000	0.000	0.000	0.000	0.000	0.000
299	A	485	HOH	0	0.006	0.007	34.366	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	487	HOH	0	-0.045	-0.027	39.937	0.000	0.000	0.000	0.000	0.000	0.000
301	A	488	HOH	0	-0.053	-0.042	11.254	0.013	0.013	0.000	0.000	0.000	0.000
302	A	490	HOH	0	-0.014	-0.017	14.835	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	491	HOH	0	0.035	0.024	26.088	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	493	HOH	0	-0.073	-0.048	29.030	0.002	0.002	0.000	0.000	0.000	0.000
305	A	494	HOH	0	0.029	0.015	11.095	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	495	HOH	0	-0.029	-0.014	27.224	0.001	0.001	0.000	0.000	0.000	0.000
307	A	499	HOH	0	-0.029	-0.018	4.864	-0.061	-0.061	0.000	0.000	0.000	0.000
308	A	502	HOH	0	-0.047	-0.032	20.989	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:129:ACE)