FMO DATABASE

FMODB ID: R8678

Calculation Name: 1NA5-A-Xray372

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: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2351077.017785
FMO2-HF: Nuclear repulsion	2274241.932103
FMO2-HF: Total energy	-76835.085682
FMO2-MP2: Total energy	-77063.507721

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:130:GLN)

Summations of interaction energy for fragment #1(A:130:GLN)

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.
-1.895	0.404	0.025	-0.955	-1.37	0.002

Interaction energy analysis for fragmet #1(A:130:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / 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	132	ASP	-1	-0.823	-0.894	3.860	-2.113	-0.647	-0.002	-0.748	-0.716	0.002
4	A	133	SER	0	-0.063	-0.035	6.139	0.504	0.504	0.000	0.000	0.000	0.000
5	A	134	ASP	-1	-0.755	-0.843	8.235	0.130	0.130	0.000	0.000	0.000	0.000
6	A	135	ILE	0	0.015	-0.003	9.408	0.014	0.014	0.000	0.000	0.000	0.000
7	A	136	ALA	0	0.017	0.013	13.250	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	137	PHE	0	-0.012	-0.021	15.523	0.041	0.041	0.000	0.000	0.000	0.000
9	A	138	LEU	0	-0.007	0.003	19.683	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	139	ILE	0	-0.023	-0.016	23.245	0.009	0.009	0.000	0.000	0.000	0.000
11	A	140	ASP	-1	-0.719	-0.847	25.703	0.150	0.150	0.000	0.000	0.000	0.000
12	A	141	GLY	0	0.028	0.001	29.400	0.005	0.005	0.000	0.000	0.000	0.000
13	A	142	SER	0	0.001	0.001	32.024	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	143	GLY	0	-0.049	-0.034	35.074	0.002	0.002	0.000	0.000	0.000	0.000
15	A	144	SER	0	-0.082	-0.052	35.213	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	145	ILE	0	-0.015	0.013	30.829	0.002	0.002	0.000	0.000	0.000	0.000
17	A	146	ILE	0	0.057	0.040	35.056	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	147	PRO	0	0.102	0.031	35.216	0.009	0.009	0.000	0.000	0.000	0.000
19	A	148	HIS	0	-0.053	-0.041	34.075	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	149	ASP	-1	-0.812	-0.905	32.460	0.164	0.164	0.000	0.000	0.000	0.000
21	A	150	PHE	0	0.083	0.052	29.598	0.015	0.015	0.000	0.000	0.000	0.000
22	A	151	ARG	1	0.852	0.928	29.499	-0.115	-0.115	0.000	0.000	0.000	0.000
23	A	152	ARG	1	0.764	0.863	28.848	-0.143	-0.143	0.000	0.000	0.000	0.000
24	A	153	MET	0	0.032	0.032	25.547	0.025	0.025	0.000	0.000	0.000	0.000
25	A	154	LYS	1	0.827	0.910	24.803	-0.133	-0.133	0.000	0.000	0.000	0.000
26	A	155	GLU	-1	-0.831	-0.878	24.223	0.243	0.243	0.000	0.000	0.000	0.000
27	A	156	PHE	0	0.028	0.011	20.674	0.027	0.027	0.000	0.000	0.000	0.000
28	A	157	VAL	0	0.023	0.006	20.087	0.039	0.039	0.000	0.000	0.000	0.000
29	A	158	SER	0	-0.034	-0.032	19.210	0.030	0.030	0.000	0.000	0.000	0.000
30	A	159	THR	0	-0.002	-0.008	18.882	0.028	0.028	0.000	0.000	0.000	0.000
31	A	160	VAL	0	-0.011	-0.004	15.939	0.058	0.058	0.000	0.000	0.000	0.000
32	A	161	MET	0	-0.040	-0.008	14.796	0.081	0.081	0.000	0.000	0.000	0.000
33	A	162	GLU	-1	-0.868	-0.924	13.913	0.405	0.405	0.000	0.000	0.000	0.000
34	A	163	GLN	0	-0.025	-0.011	13.726	0.109	0.109	0.000	0.000	0.000	0.000
35	A	164	LEU	0	-0.003	0.000	10.695	0.163	0.163	0.000	0.000	0.000	0.000
36	A	165	LYS	1	0.853	0.941	9.225	-0.209	-0.209	0.000	0.000	0.000	0.000
37	A	166	LYS	1	0.938	0.979	4.636	-3.587	-3.479	-0.001	-0.005	-0.102	0.000
38	A	167	SER	0	-0.007	-0.011	4.916	-0.121	-0.029	-0.001	-0.007	-0.084	0.000
39	A	168	LYS	1	0.856	0.933	3.268	2.150	2.783	0.029	-0.195	-0.468	0.000
40	A	169	THR	0	-0.014	0.004	6.019	0.041	0.041	0.000	0.000	0.000	0.000
41	A	170	LEU	0	-0.025	0.008	8.072	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	171	PHE	0	0.013	-0.013	11.430	0.074	0.074	0.000	0.000	0.000	0.000
43	A	172	SER	0	-0.046	-0.046	14.750	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	173	LEU	0	-0.020	-0.010	18.296	0.034	0.034	0.000	0.000	0.000	0.000
45	A	174	MET	0	0.004	0.008	21.537	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	175	GLN	0	-0.011	-0.014	24.686	0.015	0.015	0.000	0.000	0.000	0.000
47	A	176	TYR	0	-0.038	-0.035	27.380	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	177	SER	0	0.038	-0.001	30.130	0.005	0.005	0.000	0.000	0.000	0.000
49	A	178	GLU	-1	-0.757	-0.845	33.598	0.097	0.097	0.000	0.000	0.000	0.000
50	A	179	GLU	-1	-0.835	-0.879	34.293	0.092	0.092	0.000	0.000	0.000	0.000
51	A	180	PHE	0	-0.009	-0.035	29.865	0.010	0.010	0.000	0.000	0.000	0.000
52	A	181	ARG	1	0.853	0.919	29.500	-0.117	-0.117	0.000	0.000	0.000	0.000
53	A	182	ILE	0	0.012	0.009	23.777	0.015	0.015	0.000	0.000	0.000	0.000
54	A	183	HIS	0	-0.012	-0.015	24.830	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	184	PHE	0	0.030	0.014	17.925	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	185	THR	0	-0.023	-0.018	20.576	0.022	0.022	0.000	0.000	0.000	0.000
57	A	186	PHE	0	0.037	0.011	14.610	0.006	0.006	0.000	0.000	0.000	0.000
58	A	187	LYS	1	0.885	0.933	16.282	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	188	GLU	-1	-0.814	-0.871	18.500	0.089	0.089	0.000	0.000	0.000	0.000
60	A	189	PHE	0	0.005	0.011	12.815	0.010	0.010	0.000	0.000	0.000	0.000
61	A	190	GLN	0	-0.035	-0.027	13.708	0.006	0.006	0.000	0.000	0.000	0.000
62	A	191	ASN	0	-0.027	-0.010	15.560	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	192	ASN	0	-0.003	0.002	18.361	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	193	PRO	0	0.084	0.069	13.904	0.029	0.029	0.000	0.000	0.000	0.000
65	A	194	ASN	0	-0.063	-0.049	15.631	0.081	0.081	0.000	0.000	0.000	0.000
66	A	195	PRO	0	0.052	0.030	16.301	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	196	ARG	1	0.808	0.871	19.009	-0.305	-0.305	0.000	0.000	0.000	0.000
68	A	197	SER	0	-0.048	-0.034	21.553	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	198	LEU	0	0.008	0.014	19.516	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	199	VAL	0	-0.007	-0.002	20.918	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	200	LYS	1	0.905	0.956	23.921	-0.187	-0.187	0.000	0.000	0.000	0.000
72	A	201	PRO	0	0.011	0.001	26.323	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	202	ILE	0	-0.031	0.013	26.032	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	203	THR	0	0.026	0.004	29.531	0.005	0.005	0.000	0.000	0.000	0.000
75	A	204	GLN	0	-0.051	-0.025	32.050	0.004	0.004	0.000	0.000	0.000	0.000
76	A	205	LEU	0	-0.073	-0.023	31.375	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	206	LEU	0	0.010	0.014	34.776	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	207	GLY	0	0.014	0.026	36.634	0.001	0.001	0.000	0.000	0.000	0.000
79	A	208	ARG	1	0.795	0.852	37.706	-0.090	-0.090	0.000	0.000	0.000	0.000
80	A	209	THR	0	0.021	0.006	32.261	0.001	0.001	0.000	0.000	0.000	0.000
81	A	210	HIS	0	-0.085	-0.038	33.358	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	211	THR	0	0.067	0.008	27.901	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	212	ALA	0	-0.009	0.009	28.402	0.012	0.012	0.000	0.000	0.000	0.000
84	A	213	THR	0	-0.023	-0.049	29.226	0.001	0.001	0.000	0.000	0.000	0.000
85	A	214	GLY	0	0.024	0.008	28.130	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	215	ILE	0	-0.009	-0.006	24.032	0.007	0.007	0.000	0.000	0.000	0.000
87	A	216	ARG	1	0.810	0.896	24.977	-0.121	-0.121	0.000	0.000	0.000	0.000
88	A	217	LYS	1	0.852	0.908	26.622	-0.118	-0.118	0.000	0.000	0.000	0.000
89	A	218	VAL	0	0.003	-0.012	20.922	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	219	VAL	0	-0.037	-0.020	21.734	0.003	0.003	0.000	0.000	0.000	0.000
91	A	220	ARG	1	0.857	0.910	22.515	-0.125	-0.125	0.000	0.000	0.000	0.000
92	A	221	GLU	-1	-0.825	-0.885	24.397	0.099	0.099	0.000	0.000	0.000	0.000
93	A	222	LEU	0	0.007	0.014	19.919	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	223	PHE	0	-0.038	-0.030	15.076	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	224	ASN	0	0.009	0.011	19.320	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	225	ILE	0	0.061	0.030	19.126	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	226	THR	0	-0.023	-0.018	20.450	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	227	ASN	0	0.007	-0.007	21.380	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	228	GLY	0	-0.051	-0.030	17.916	0.013	0.013	0.000	0.000	0.000	0.000
100	A	229	ALA	0	0.007	0.027	15.348	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	230	ARG	1	0.761	0.837	8.464	0.012	0.012	0.000	0.000	0.000	0.000
102	A	231	LYS	1	0.947	0.962	13.755	0.017	0.017	0.000	0.000	0.000	0.000
103	A	232	ASN	0	-0.009	-0.014	12.914	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	233	ALA	0	0.010	0.029	9.808	0.019	0.019	0.000	0.000	0.000	0.000
105	A	234	PHE	0	0.002	-0.007	6.136	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	235	LYS	1	0.844	0.942	10.327	-0.206	-0.206	0.000	0.000	0.000	0.000
107	A	236	ILE	0	-0.016	-0.002	9.348	0.035	0.035	0.000	0.000	0.000	0.000
108	A	237	LEU	0	0.001	-0.002	13.810	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	238	VAL	0	-0.009	0.000	16.034	0.016	0.016	0.000	0.000	0.000	0.000
110	A	239	VAL	0	0.009	0.000	18.700	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	240	ILE	0	-0.039	-0.030	21.871	0.015	0.015	0.000	0.000	0.000	0.000
112	A	241	THR	0	0.045	0.010	24.984	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	242	ASP	-1	-0.821	-0.901	28.708	0.173	0.173	0.000	0.000	0.000	0.000
114	A	243	GLY	0	0.005	0.006	31.999	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	244	GLU	-1	-0.946	-0.960	32.863	0.136	0.136	0.000	0.000	0.000	0.000
116	A	245	LYS	1	0.851	0.931	32.885	-0.137	-0.137	0.000	0.000	0.000	0.000
117	A	246	PHE	0	-0.020	-0.010	34.702	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	247	GLY	0	0.005	-0.020	37.641	0.001	0.001	0.000	0.000	0.000	0.000
119	A	248	ASP	-1	-0.770	-0.864	33.065	0.133	0.133	0.000	0.000	0.000	0.000
120	A	249	PRO	0	-0.009	0.000	36.337	0.000	0.000	0.000	0.000	0.000	0.000
121	A	250	LEU	0	-0.031	0.003	32.598	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	251	GLY	0	0.048	0.027	34.713	0.003	0.003	0.000	0.000	0.000	0.000
123	A	252	TYR	0	-0.052	-0.082	29.072	0.010	0.010	0.000	0.000	0.000	0.000
124	A	253	GLU	-1	-0.859	-0.937	30.135	0.146	0.146	0.000	0.000	0.000	0.000
125	A	254	ASP	-1	-0.776	-0.874	32.000	0.115	0.115	0.000	0.000	0.000	0.000
126	A	255	VAL	0	-0.074	-0.032	27.591	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	256	ILE	0	-0.001	0.015	25.132	0.010	0.010	0.000	0.000	0.000	0.000
128	A	257	PRO	0	0.024	0.004	25.208	0.014	0.014	0.000	0.000	0.000	0.000
129	A	258	GLU	-1	-0.872	-0.913	25.982	0.130	0.130	0.000	0.000	0.000	0.000
130	A	259	ALA	0	0.037	0.009	21.935	0.003	0.003	0.000	0.000	0.000	0.000
131	A	260	ASP	-1	-0.855	-0.905	20.935	0.315	0.315	0.000	0.000	0.000	0.000
132	A	261	ARG	1	0.891	0.956	21.337	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	262	GLU	-1	-0.923	-0.960	20.625	0.151	0.151	0.000	0.000	0.000	0.000
134	A	263	GLY	0	0.027	0.021	17.452	0.003	0.003	0.000	0.000	0.000	0.000
135	A	264	VAL	0	-0.048	-0.025	16.053	0.045	0.045	0.000	0.000	0.000	0.000
136	A	265	ILE	0	0.005	0.004	12.086	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	266	ARG	1	0.778	0.861	16.045	-0.288	-0.288	0.000	0.000	0.000	0.000
138	A	267	TYR	0	-0.027	-0.042	13.709	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	268	VAL	0	-0.033	-0.007	19.043	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	269	ILE	0	-0.015	-0.013	20.583	0.012	0.012	0.000	0.000	0.000	0.000
141	A	270	GLY	0	0.036	0.020	24.400	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	271	VAL	0	-0.059	-0.044	27.516	0.003	0.003	0.000	0.000	0.000	0.000
143	A	272	GLY	0	0.076	0.038	29.851	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	273	ASP	-1	-0.832	-0.924	33.497	0.149	0.149	0.000	0.000	0.000	0.000
145	A	274	ALA	0	0.010	0.022	34.258	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	275	PHE	0	0.031	0.012	31.388	0.003	0.003	0.000	0.000	0.000	0.000
147	A	276	ARG	1	0.837	0.906	33.022	-0.145	-0.145	0.000	0.000	0.000	0.000
148	A	277	SER	0	-0.001	0.010	35.392	0.002	0.002	0.000	0.000	0.000	0.000
149	A	278	GLU	-1	-0.763	-0.883	32.246	0.208	0.208	0.000	0.000	0.000	0.000
150	A	279	LYS	1	0.941	0.967	34.267	-0.116	-0.116	0.000	0.000	0.000	0.000
151	A	280	SER	0	0.050	0.028	34.659	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	281	ARG	1	0.820	0.889	29.558	-0.195	-0.195	0.000	0.000	0.000	0.000
153	A	282	GLN	0	-0.018	-0.001	30.121	0.018	0.018	0.000	0.000	0.000	0.000
154	A	283	GLU	-1	-0.739	-0.828	30.798	0.172	0.172	0.000	0.000	0.000	0.000
155	A	284	LEU	0	0.010	0.006	26.670	0.009	0.009	0.000	0.000	0.000	0.000
156	A	285	ASN	0	-0.057	-0.058	26.131	0.035	0.035	0.000	0.000	0.000	0.000
157	A	286	THR	0	-0.061	-0.020	26.974	0.004	0.004	0.000	0.000	0.000	0.000
158	A	287	ILE	0	0.008	0.001	23.970	0.004	0.004	0.000	0.000	0.000	0.000
159	A	288	ALA	0	-0.020	0.000	22.180	0.016	0.016	0.000	0.000	0.000	0.000
160	A	289	SER	0	0.030	0.031	18.775	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	290	LYS	1	0.948	0.979	20.870	-0.242	-0.242	0.000	0.000	0.000	0.000
162	A	291	PRO	0	0.036	0.009	19.835	0.027	0.027	0.000	0.000	0.000	0.000
163	A	292	PRO	0	0.086	0.039	21.566	0.032	0.032	0.000	0.000	0.000	0.000
164	A	293	ARG	1	0.901	0.921	22.076	-0.341	-0.341	0.000	0.000	0.000	0.000
165	A	294	ASP	-1	-0.830	-0.886	18.029	0.503	0.503	0.000	0.000	0.000	0.000
166	A	295	HIS	1	0.835	0.920	15.964	-0.486	-0.486	0.000	0.000	0.000	0.000
167	A	296	VAL	0	0.026	0.028	19.879	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	297	PHE	0	-0.025	-0.008	18.585	0.012	0.012	0.000	0.000	0.000	0.000
169	A	298	GLN	0	-0.016	-0.012	24.113	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	299	VAL	0	-0.010	-0.002	26.129	0.007	0.007	0.000	0.000	0.000	0.000
171	A	300	ASN	0	0.040	0.006	28.853	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	301	ASN	0	0.063	0.039	31.281	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	302	PHE	0	0.101	0.028	28.831	0.017	0.017	0.000	0.000	0.000	0.000
174	A	303	GLU	-1	-0.878	-0.912	28.943	0.171	0.171	0.000	0.000	0.000	0.000
175	A	304	ALA	0	0.033	0.014	28.902	0.011	0.011	0.000	0.000	0.000	0.000
176	A	305	LEU	0	0.033	0.044	24.228	0.019	0.019	0.000	0.000	0.000	0.000
177	A	306	LYS	1	0.879	0.925	23.696	-0.189	-0.189	0.000	0.000	0.000	0.000
178	A	307	THR	0	-0.036	-0.026	23.270	0.024	0.024	0.000	0.000	0.000	0.000
179	A	308	ILE	0	0.040	0.023	21.629	0.018	0.018	0.000	0.000	0.000	0.000
180	A	309	GLN	0	-0.036	-0.009	18.870	0.044	0.044	0.000	0.000	0.000	0.000
181	A	310	ASN	0	0.059	0.033	16.799	0.056	0.056	0.000	0.000	0.000	0.000
182	A	311	GLN	0	-0.021	-0.014	16.245	0.068	0.068	0.000	0.000	0.000	0.000
183	A	312	LEU	0	0.020	0.005	15.899	0.045	0.045	0.000	0.000	0.000	0.000
184	A	313	ARG	1	0.803	0.890	11.895	-0.794	-0.794	0.000	0.000	0.000	0.000
185	A	314	GLU	-1	-0.807	-0.893	11.723	1.274	1.274	0.000	0.000	0.000	0.000
186	A	315	LYS	1	0.836	0.910	12.223	-0.446	-0.446	0.000	0.000	0.000	0.000
187	A	316	ILE	0	-0.003	0.018	9.582	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	317	PHE	0	-0.013	-0.037	7.736	0.330	0.330	0.000	0.000	0.000	0.000
189	A	318	ALA	0	0.011	0.020	7.916	0.347	0.347	0.000	0.000	0.000	0.000
190	A	319	ILE	0	-0.034	-0.012	8.653	-0.114	-0.114	0.000	0.000	0.000	0.000
191	A	320	GLY	0	0.006	0.013	7.444	0.355	0.355	0.000	0.000	0.000	0.000
192	A	321	SER	0	-0.009	-0.004	6.633	0.091	0.091	0.000	0.000	0.000	0.000
193	A	322	PRO	0	0.021	0.012	8.751	-0.188	-0.188	0.000	0.000	0.000	0.000
194	A	323	GLY	0	-0.009	-0.004	12.602	-0.084	-0.084	0.000	0.000	0.000	0.000
195	A	324	ILE	0	-0.076	-0.029	8.238	-0.233	-0.233	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:130:GLN)