FMO DATABASE

FMODB ID: ZVK4N

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	OptHSide
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	-2347393.560466
FMO2-HF: Nuclear repulsion	2270558.961094
FMO2-HF: Total energy	-76834.599372
FMO2-MP2: Total energy	-77063.117445

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.
-2.058	0.513	0.016	-1.03	-1.559	0.003

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 : 0.013 / q_NPA : 0.010

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	-0.833	-0.903	3.770	-1.186	0.618	-0.025	-0.861	-0.919	0.003
4	A	133	SER	0	-0.043	-0.015	6.062	0.341	0.341	0.000	0.000	0.000	0.000
5	A	134	ASP	-1	-0.765	-0.835	8.408	0.222	0.222	0.000	0.000	0.000	0.000
6	A	135	ILE	0	-0.006	-0.024	9.701	0.017	0.017	0.000	0.000	0.000	0.000
7	A	136	ALA	0	0.010	0.004	13.547	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	137	PHE	0	-0.007	-0.014	15.697	0.032	0.032	0.000	0.000	0.000	0.000
9	A	138	LEU	0	0.009	0.013	19.940	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	139	ILE	0	-0.029	-0.034	23.397	0.009	0.009	0.000	0.000	0.000	0.000
11	A	140	ASP	-1	-0.735	-0.851	25.911	0.150	0.150	0.000	0.000	0.000	0.000
12	A	141	GLY	0	0.015	-0.013	29.478	0.003	0.003	0.000	0.000	0.000	0.000
13	A	142	SER	0	0.031	0.021	32.010	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	143	GLY	0	-0.044	-0.030	35.103	0.002	0.002	0.000	0.000	0.000	0.000
15	A	144	SER	0	-0.096	-0.058	35.315	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	145	ILE	0	-0.014	0.021	31.191	0.003	0.003	0.000	0.000	0.000	0.000
17	A	146	ILE	0	0.029	0.029	35.479	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	147	PRO	0	0.102	0.023	35.541	0.008	0.008	0.000	0.000	0.000	0.000
19	A	148	HIS	0	-0.059	-0.043	34.130	0.000	0.000	0.000	0.000	0.000	0.000
20	A	149	ASP	-1	-0.756	-0.883	32.929	0.154	0.154	0.000	0.000	0.000	0.000
21	A	150	PHE	0	0.060	0.047	29.778	0.014	0.014	0.000	0.000	0.000	0.000
22	A	151	ARG	1	0.874	0.933	29.703	-0.108	-0.108	0.000	0.000	0.000	0.000
23	A	152	ARG	1	0.785	0.870	28.919	-0.135	-0.135	0.000	0.000	0.000	0.000
24	A	153	MET	0	0.031	0.032	25.893	0.024	0.024	0.000	0.000	0.000	0.000
25	A	154	LYS	1	0.812	0.902	25.048	-0.128	-0.128	0.000	0.000	0.000	0.000
26	A	155	GLU	-1	-0.857	-0.888	24.131	0.241	0.241	0.000	0.000	0.000	0.000
27	A	156	PHE	0	0.028	0.014	20.761	0.026	0.026	0.000	0.000	0.000	0.000
28	A	157	VAL	0	0.020	0.005	20.096	0.040	0.040	0.000	0.000	0.000	0.000
29	A	158	SER	0	-0.036	-0.034	19.208	0.032	0.032	0.000	0.000	0.000	0.000
30	A	159	THR	0	-0.011	-0.009	18.851	0.024	0.024	0.000	0.000	0.000	0.000
31	A	160	VAL	0	-0.008	-0.008	16.013	0.056	0.056	0.000	0.000	0.000	0.000
32	A	161	MET	0	-0.039	-0.007	14.758	0.082	0.082	0.000	0.000	0.000	0.000
33	A	162	GLU	-1	-0.879	-0.936	13.762	0.377	0.377	0.000	0.000	0.000	0.000
34	A	163	GLN	0	-0.044	-0.025	13.791	0.091	0.091	0.000	0.000	0.000	0.000
35	A	164	LEU	0	-0.022	-0.003	10.853	0.156	0.156	0.000	0.000	0.000	0.000
36	A	165	LYS	1	0.858	0.947	9.291	-0.145	-0.145	0.000	0.000	0.000	0.000
37	A	166	LYS	1	0.949	0.982	4.469	-4.439	-4.324	-0.001	-0.006	-0.108	0.000
38	A	167	SER	0	-0.003	-0.005	5.274	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	168	LYS	1	0.863	0.941	3.083	1.651	2.303	0.042	-0.163	-0.532	0.000
40	A	169	THR	0	0.003	0.004	6.196	0.097	0.097	0.000	0.000	0.000	0.000
41	A	170	LEU	0	-0.026	0.008	8.162	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	171	PHE	0	0.012	-0.014	11.592	0.058	0.058	0.000	0.000	0.000	0.000
43	A	172	SER	0	-0.045	-0.040	14.827	-0.060	-0.060	0.000	0.000	0.000	0.000
44	A	173	LEU	0	-0.034	-0.015	18.319	0.033	0.033	0.000	0.000	0.000	0.000
45	A	174	MET	0	0.003	0.006	21.427	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	175	GLN	0	-0.045	-0.048	24.691	0.012	0.012	0.000	0.000	0.000	0.000
47	A	176	TYR	0	-0.047	-0.027	27.522	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	177	SER	0	0.098	0.037	30.156	0.005	0.005	0.000	0.000	0.000	0.000
49	A	178	GLU	-1	-0.733	-0.836	33.672	0.096	0.096	0.000	0.000	0.000	0.000
50	A	179	GLU	-1	-0.967	-0.958	34.820	0.092	0.092	0.000	0.000	0.000	0.000
51	A	180	PHE	0	0.002	-0.040	29.780	0.010	0.010	0.000	0.000	0.000	0.000
52	A	181	ARG	1	0.928	0.978	29.329	-0.118	-0.118	0.000	0.000	0.000	0.000
53	A	182	ILE	0	0.029	0.017	23.751	0.015	0.015	0.000	0.000	0.000	0.000
54	A	183	HIS	0	-0.026	-0.013	24.559	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	184	PHE	0	0.047	0.019	18.074	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	185	THR	0	-0.015	-0.015	20.653	0.022	0.022	0.000	0.000	0.000	0.000
57	A	186	PHE	0	0.044	0.012	14.631	0.005	0.005	0.000	0.000	0.000	0.000
58	A	187	LYS	1	0.910	0.953	16.537	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	188	GLU	-1	-0.812	-0.875	18.701	0.098	0.098	0.000	0.000	0.000	0.000
60	A	189	PHE	0	-0.003	0.004	13.111	0.010	0.010	0.000	0.000	0.000	0.000
61	A	190	GLN	0	-0.014	-0.019	14.022	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	191	ASN	0	-0.030	-0.015	15.861	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	192	ASN	0	0.005	0.013	18.763	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	193	PRO	0	0.052	0.061	14.464	0.028	0.028	0.000	0.000	0.000	0.000
65	A	194	ASN	0	-0.061	-0.053	16.254	0.052	0.052	0.000	0.000	0.000	0.000
66	A	195	PRO	0	0.055	0.021	16.054	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	196	ARG	1	0.839	0.885	18.855	-0.275	-0.275	0.000	0.000	0.000	0.000
68	A	197	SER	0	-0.082	-0.041	21.863	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	198	LEU	0	0.017	0.011	19.269	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	199	VAL	0	-0.004	0.001	21.154	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	200	LYS	1	0.966	0.983	24.019	-0.151	-0.151	0.000	0.000	0.000	0.000
72	A	201	PRO	0	0.004	-0.004	26.346	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	202	ILE	0	-0.024	0.022	25.865	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	203	THR	0	0.009	-0.002	29.416	0.004	0.004	0.000	0.000	0.000	0.000
75	A	204	GLN	0	-0.061	-0.039	32.115	0.002	0.002	0.000	0.000	0.000	0.000
76	A	205	LEU	0	-0.067	-0.019	31.377	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	206	LEU	0	-0.002	0.013	34.929	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	207	GLY	0	0.022	0.019	36.841	0.001	0.001	0.000	0.000	0.000	0.000
79	A	208	ARG	1	0.823	0.874	37.925	-0.087	-0.087	0.000	0.000	0.000	0.000
80	A	209	THR	0	0.052	0.029	32.503	0.000	0.000	0.000	0.000	0.000	0.000
81	A	210	HIS	0	-0.075	-0.033	33.622	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	211	THR	0	0.068	0.005	28.213	0.000	0.000	0.000	0.000	0.000	0.000
83	A	212	ALA	0	-0.019	0.006	28.674	0.012	0.012	0.000	0.000	0.000	0.000
84	A	213	THR	0	-0.013	-0.042	29.205	0.003	0.003	0.000	0.000	0.000	0.000
85	A	214	GLY	0	0.015	0.011	28.186	0.000	0.000	0.000	0.000	0.000	0.000
86	A	215	ILE	0	0.001	-0.008	23.920	0.010	0.010	0.000	0.000	0.000	0.000
87	A	216	ARG	1	0.898	0.951	24.791	-0.122	-0.122	0.000	0.000	0.000	0.000
88	A	217	LYS	1	0.850	0.904	26.261	-0.121	-0.121	0.000	0.000	0.000	0.000
89	A	218	VAL	0	0.004	0.005	20.785	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	219	VAL	0	-0.028	-0.018	21.521	0.003	0.003	0.000	0.000	0.000	0.000
91	A	220	ARG	1	0.824	0.873	22.414	-0.130	-0.130	0.000	0.000	0.000	0.000
92	A	221	GLU	-1	-0.815	-0.896	24.705	0.110	0.110	0.000	0.000	0.000	0.000
93	A	222	LEU	0	0.006	0.017	19.977	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	223	PHE	0	-0.055	-0.030	14.840	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	224	ASN	0	0.020	0.015	19.414	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	225	ILE	0	0.058	0.023	19.507	0.000	0.000	0.000	0.000	0.000	0.000
97	A	226	THR	0	-0.016	-0.008	20.689	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	227	ASN	0	-0.030	-0.040	21.441	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	228	GLY	0	-0.063	-0.040	18.037	0.014	0.014	0.000	0.000	0.000	0.000
100	A	229	ALA	0	0.006	0.036	15.630	0.000	0.000	0.000	0.000	0.000	0.000
101	A	230	ARG	1	0.780	0.840	8.674	-0.097	-0.097	0.000	0.000	0.000	0.000
102	A	231	LYS	1	0.939	0.965	14.215	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	232	ASN	0	-0.025	-0.033	12.743	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	233	ALA	0	0.017	0.042	9.691	0.004	0.004	0.000	0.000	0.000	0.000
105	A	234	PHE	0	0.008	0.004	5.402	0.000	0.000	0.000	0.000	0.000	0.000
106	A	235	LYS	1	0.867	0.948	10.155	-0.252	-0.252	0.000	0.000	0.000	0.000
107	A	236	ILE	0	-0.017	-0.005	9.498	0.024	0.024	0.000	0.000	0.000	0.000
108	A	237	LEU	0	0.017	0.012	13.971	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	238	VAL	0	-0.016	-0.003	16.198	0.016	0.016	0.000	0.000	0.000	0.000
110	A	239	VAL	0	0.007	-0.005	18.865	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	240	ILE	0	-0.023	-0.013	22.135	0.011	0.011	0.000	0.000	0.000	0.000
112	A	241	THR	0	0.025	-0.005	25.037	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	242	ASP	-1	-0.817	-0.907	28.592	0.163	0.163	0.000	0.000	0.000	0.000
114	A	243	GLY	0	0.014	0.011	31.838	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	244	GLU	-1	-0.987	-0.975	32.786	0.132	0.132	0.000	0.000	0.000	0.000
116	A	245	LYS	1	0.805	0.906	32.511	-0.138	-0.138	0.000	0.000	0.000	0.000
117	A	246	PHE	0	-0.014	-0.023	34.599	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	247	GLY	0	-0.002	-0.014	37.789	0.000	0.000	0.000	0.000	0.000	0.000
119	A	248	ASP	-1	-0.763	-0.863	33.242	0.132	0.132	0.000	0.000	0.000	0.000
120	A	249	PRO	0	-0.012	0.001	36.494	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	250	LEU	0	-0.018	0.003	32.407	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	251	GLY	0	0.058	0.033	34.515	0.004	0.004	0.000	0.000	0.000	0.000
123	A	252	TYR	0	-0.021	-0.074	28.974	0.007	0.007	0.000	0.000	0.000	0.000
124	A	253	GLU	-1	-0.884	-0.947	30.041	0.143	0.143	0.000	0.000	0.000	0.000
125	A	254	ASP	-1	-0.846	-0.910	31.930	0.116	0.116	0.000	0.000	0.000	0.000
126	A	255	VAL	0	-0.110	-0.061	27.597	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	256	ILE	0	0.003	0.013	25.018	0.010	0.010	0.000	0.000	0.000	0.000
128	A	257	PRO	0	0.021	0.011	25.022	0.012	0.012	0.000	0.000	0.000	0.000
129	A	258	GLU	-1	-0.847	-0.887	25.335	0.143	0.143	0.000	0.000	0.000	0.000
130	A	259	ALA	0	0.044	0.020	21.935	0.006	0.006	0.000	0.000	0.000	0.000
131	A	260	ASP	-1	-0.848	-0.906	20.731	0.298	0.298	0.000	0.000	0.000	0.000
132	A	261	ARG	1	0.902	0.960	20.748	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	262	GLU	-1	-0.931	-0.965	20.126	0.167	0.167	0.000	0.000	0.000	0.000
134	A	263	GLY	0	0.018	0.015	16.907	0.007	0.007	0.000	0.000	0.000	0.000
135	A	264	VAL	0	-0.042	-0.019	15.683	0.045	0.045	0.000	0.000	0.000	0.000
136	A	265	ILE	0	-0.014	0.001	11.999	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	266	ARG	1	0.791	0.859	16.087	-0.284	-0.284	0.000	0.000	0.000	0.000
138	A	267	TYR	0	0.000	-0.010	13.829	0.006	0.006	0.000	0.000	0.000	0.000
139	A	268	VAL	0	-0.018	0.003	19.132	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	269	ILE	0	-0.013	-0.015	20.508	0.010	0.010	0.000	0.000	0.000	0.000
141	A	270	GLY	0	0.021	0.018	24.323	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	271	VAL	0	-0.052	-0.046	27.724	0.004	0.004	0.000	0.000	0.000	0.000
143	A	272	GLY	0	0.073	0.038	30.028	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	273	ASP	-1	-0.852	-0.949	33.658	0.142	0.142	0.000	0.000	0.000	0.000
145	A	274	ALA	0	0.019	0.035	34.334	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	275	PHE	0	0.001	-0.014	31.243	0.002	0.002	0.000	0.000	0.000	0.000
147	A	276	ARG	1	0.847	0.925	32.876	-0.137	-0.137	0.000	0.000	0.000	0.000
148	A	277	SER	0	-0.019	-0.014	35.183	0.002	0.002	0.000	0.000	0.000	0.000
149	A	278	GLU	-1	-0.810	-0.910	32.326	0.192	0.192	0.000	0.000	0.000	0.000
150	A	279	LYS	1	0.979	0.978	34.107	-0.109	-0.109	0.000	0.000	0.000	0.000
151	A	280	SER	0	0.060	0.036	34.567	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	281	ARG	1	0.848	0.929	29.292	-0.185	-0.185	0.000	0.000	0.000	0.000
153	A	282	GLN	0	-0.004	0.007	30.170	0.017	0.017	0.000	0.000	0.000	0.000
154	A	283	GLU	-1	-0.739	-0.824	30.747	0.169	0.169	0.000	0.000	0.000	0.000
155	A	284	LEU	0	-0.001	0.000	26.790	0.009	0.009	0.000	0.000	0.000	0.000
156	A	285	ASN	0	-0.048	-0.049	26.102	0.034	0.034	0.000	0.000	0.000	0.000
157	A	286	THR	0	-0.070	-0.029	26.393	0.005	0.005	0.000	0.000	0.000	0.000
158	A	287	ILE	0	-0.005	0.010	23.908	0.004	0.004	0.000	0.000	0.000	0.000
159	A	288	ALA	0	-0.026	-0.008	21.856	0.016	0.016	0.000	0.000	0.000	0.000
160	A	289	SER	0	0.034	0.028	18.681	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	290	LYS	1	0.954	0.994	20.772	-0.232	-0.232	0.000	0.000	0.000	0.000
162	A	291	PRO	0	0.009	-0.013	19.460	0.023	0.023	0.000	0.000	0.000	0.000
163	A	292	PRO	0	0.120	0.046	21.400	0.031	0.031	0.000	0.000	0.000	0.000
164	A	293	ARG	1	0.914	0.956	21.993	-0.306	-0.306	0.000	0.000	0.000	0.000
165	A	294	ASP	-1	-0.835	-0.905	17.857	0.458	0.458	0.000	0.000	0.000	0.000
166	A	295	HIS	1	0.840	0.912	15.964	-0.444	-0.444	0.000	0.000	0.000	0.000
167	A	296	VAL	0	0.010	0.020	19.791	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	297	PHE	0	-0.026	-0.008	18.229	0.011	0.011	0.000	0.000	0.000	0.000
169	A	298	GLN	0	-0.004	-0.004	23.939	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	299	VAL	0	-0.010	0.006	26.124	0.002	0.002	0.000	0.000	0.000	0.000
171	A	300	ASN	0	0.038	-0.005	28.897	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	301	ASN	0	0.055	0.030	31.313	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	302	PHE	0	0.110	0.036	29.225	0.016	0.016	0.000	0.000	0.000	0.000
174	A	303	GLU	-1	-0.906	-0.922	29.146	0.157	0.157	0.000	0.000	0.000	0.000
175	A	304	ALA	0	0.021	0.011	29.181	0.008	0.008	0.000	0.000	0.000	0.000
176	A	305	LEU	0	0.036	0.052	24.500	0.017	0.017	0.000	0.000	0.000	0.000
177	A	306	LYS	1	0.899	0.927	23.737	-0.177	-0.177	0.000	0.000	0.000	0.000
178	A	307	THR	0	-0.073	-0.048	23.425	0.022	0.022	0.000	0.000	0.000	0.000
179	A	308	ILE	0	0.023	0.011	21.753	0.010	0.010	0.000	0.000	0.000	0.000
180	A	309	GLN	0	-0.006	-0.001	19.208	0.030	0.030	0.000	0.000	0.000	0.000
181	A	310	ASN	0	0.037	0.023	17.227	0.061	0.061	0.000	0.000	0.000	0.000
182	A	311	GLN	0	0.008	-0.003	16.366	0.071	0.071	0.000	0.000	0.000	0.000
183	A	312	LEU	0	0.013	0.010	15.887	0.048	0.048	0.000	0.000	0.000	0.000
184	A	313	ARG	1	0.823	0.904	12.037	-0.729	-0.729	0.000	0.000	0.000	0.000
185	A	314	GLU	-1	-0.834	-0.910	11.696	1.137	1.137	0.000	0.000	0.000	0.000
186	A	315	LYS	1	0.838	0.916	12.027	-0.416	-0.416	0.000	0.000	0.000	0.000
187	A	316	ILE	0	0.001	-0.001	9.617	0.048	0.048	0.000	0.000	0.000	0.000
188	A	317	PHE	0	-0.005	-0.026	7.641	0.387	0.387	0.000	0.000	0.000	0.000
189	A	318	ALA	0	0.024	0.029	7.534	0.373	0.373	0.000	0.000	0.000	0.000
190	A	319	ILE	0	-0.055	-0.019	8.471	-0.129	-0.129	0.000	0.000	0.000	0.000
191	A	320	GLY	0	-0.006	0.006	7.033	0.232	0.232	0.000	0.000	0.000	0.000
192	A	321	SER	0	-0.012	-0.012	6.609	0.328	0.328	0.000	0.000	0.000	0.000
193	A	322	PRO	0	0.033	0.017	8.665	-0.129	-0.129	0.000	0.000	0.000	0.000
194	A	323	GLY	0	-0.027	-0.002	12.353	-0.056	-0.056	0.000	0.000	0.000	0.000
195	A	324	ILE	0	-0.062	-0.027	7.933	-0.224	-0.224	0.000	0.000	0.000	0.000

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