FMO DATABASE

FMODB ID: 6YK1Z

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	OptH
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	-2348437.940137
FMO2-HF: Nuclear repulsion	2271604.376377
FMO2-HF: Total energy	-76833.56376
FMO2-MP2: Total energy	-77062.205049

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.
-3.372	-0.62700000000001	0.084	-1.087	-1.741	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 : 0.017 / q_NPA : -0.005

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	-0.863	-0.938	3.803	1.205	2.571	-0.022	-0.567	-0.776	0.001
4	A	133	SER	0	-0.053	-0.028	6.590	0.506	0.506	0.000	0.000	0.000	0.000
5	A	134	ASP	-1	-0.770	-0.833	8.549	0.904	0.904	0.000	0.000	0.000	0.000
6	A	135	ILE	0	-0.006	-0.023	10.106	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	136	ALA	0	0.013	0.001	13.709	-0.133	-0.133	0.000	0.000	0.000	0.000
8	A	137	PHE	0	-0.004	-0.009	16.042	0.039	0.039	0.000	0.000	0.000	0.000
9	A	138	LEU	0	0.003	0.009	20.146	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	139	ILE	0	-0.042	-0.038	23.731	0.005	0.005	0.000	0.000	0.000	0.000
11	A	140	ASP	-1	-0.738	-0.870	26.176	0.295	0.295	0.000	0.000	0.000	0.000
12	A	141	GLY	0	0.004	-0.017	29.844	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	142	SER	0	0.002	0.004	32.134	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	143	GLY	0	-0.046	-0.034	35.385	0.000	0.000	0.000	0.000	0.000	0.000
15	A	144	SER	0	-0.078	-0.030	35.861	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	145	ILE	0	-0.003	0.027	31.507	0.000	0.000	0.000	0.000	0.000	0.000
17	A	146	ILE	0	0.030	0.026	35.761	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	147	PRO	0	0.102	0.023	35.604	0.012	0.012	0.000	0.000	0.000	0.000
19	A	148	HIS	0	-0.064	-0.057	34.308	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	149	ASP	-1	-0.761	-0.893	33.035	0.244	0.244	0.000	0.000	0.000	0.000
21	A	150	PHE	0	0.064	0.049	30.016	0.021	0.021	0.000	0.000	0.000	0.000
22	A	151	ARG	1	0.869	0.932	29.760	-0.174	-0.174	0.000	0.000	0.000	0.000
23	A	152	ARG	1	0.841	0.927	28.969	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	153	MET	0	0.033	0.034	26.149	0.032	0.032	0.000	0.000	0.000	0.000
25	A	154	LYS	1	0.808	0.902	25.107	-0.232	-0.232	0.000	0.000	0.000	0.000
26	A	155	GLU	-1	-0.817	-0.865	24.179	0.343	0.343	0.000	0.000	0.000	0.000
27	A	156	PHE	0	0.021	0.009	21.313	0.029	0.029	0.000	0.000	0.000	0.000
28	A	157	VAL	0	0.023	0.008	20.088	0.055	0.055	0.000	0.000	0.000	0.000
29	A	158	SER	0	-0.034	-0.029	19.260	0.058	0.058	0.000	0.000	0.000	0.000
30	A	159	THR	0	0.007	0.005	18.888	0.025	0.025	0.000	0.000	0.000	0.000
31	A	160	VAL	0	-0.007	-0.005	16.047	0.055	0.055	0.000	0.000	0.000	0.000
32	A	161	MET	0	-0.044	-0.012	14.817	0.114	0.114	0.000	0.000	0.000	0.000
33	A	162	GLU	-1	-0.924	-0.974	13.800	0.512	0.512	0.000	0.000	0.000	0.000
34	A	163	GLN	0	-0.066	-0.036	13.812	0.095	0.095	0.000	0.000	0.000	0.000
35	A	164	LEU	0	-0.024	-0.003	10.977	0.131	0.131	0.000	0.000	0.000	0.000
36	A	165	LYS	1	0.897	0.972	9.338	-0.130	-0.130	0.000	0.000	0.000	0.000
37	A	166	LYS	1	0.956	0.983	4.351	-6.844	-6.690	-0.001	-0.022	-0.131	0.000
38	A	167	SER	0	-0.005	-0.007	5.448	0.176	0.176	0.000	0.000	0.000	0.000
39	A	168	LYS	1	0.870	0.943	2.925	1.022	2.247	0.107	-0.498	-0.834	0.002
40	A	169	THR	0	0.013	0.017	6.199	0.552	0.552	0.000	0.000	0.000	0.000
41	A	170	LEU	0	-0.031	0.001	8.203	-0.350	-0.350	0.000	0.000	0.000	0.000
42	A	171	PHE	0	0.015	-0.011	11.917	0.155	0.155	0.000	0.000	0.000	0.000
43	A	172	SER	0	-0.039	-0.036	14.879	-0.113	-0.113	0.000	0.000	0.000	0.000
44	A	173	LEU	0	-0.034	-0.017	18.376	0.051	0.051	0.000	0.000	0.000	0.000
45	A	174	MET	0	0.007	0.010	21.488	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	175	GLN	0	-0.027	-0.035	24.757	0.007	0.007	0.000	0.000	0.000	0.000
47	A	176	TYR	0	-0.027	-0.014	27.785	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	177	SER	0	0.131	0.079	30.341	0.003	0.003	0.000	0.000	0.000	0.000
49	A	178	GLU	-1	-0.834	-0.926	33.947	0.204	0.204	0.000	0.000	0.000	0.000
50	A	179	GLU	-1	-0.986	-0.972	34.924	0.210	0.210	0.000	0.000	0.000	0.000
51	A	180	PHE	0	0.020	-0.034	29.867	0.020	0.020	0.000	0.000	0.000	0.000
52	A	181	ARG	1	0.947	0.986	28.960	-0.266	-0.266	0.000	0.000	0.000	0.000
53	A	182	ILE	0	0.018	0.016	23.835	0.030	0.030	0.000	0.000	0.000	0.000
54	A	183	HIS	0	-0.045	-0.025	24.607	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	184	PHE	0	0.062	0.028	18.026	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	185	THR	0	-0.003	0.022	20.705	0.057	0.057	0.000	0.000	0.000	0.000
57	A	186	PHE	0	0.049	0.016	14.704	0.005	0.005	0.000	0.000	0.000	0.000
58	A	187	LYS	1	0.903	0.955	16.564	-0.340	-0.340	0.000	0.000	0.000	0.000
59	A	188	GLU	-1	-0.852	-0.927	18.723	0.293	0.293	0.000	0.000	0.000	0.000
60	A	189	PHE	0	-0.006	0.008	12.827	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	190	GLN	0	-0.010	-0.018	14.307	0.040	0.040	0.000	0.000	0.000	0.000
62	A	191	ASN	0	-0.034	-0.019	15.866	-0.070	-0.070	0.000	0.000	0.000	0.000
63	A	192	ASN	0	0.009	0.020	18.762	-0.061	-0.061	0.000	0.000	0.000	0.000
64	A	193	PRO	0	0.043	0.053	14.520	0.039	0.039	0.000	0.000	0.000	0.000
65	A	194	ASN	0	-0.079	-0.062	16.254	0.014	0.014	0.000	0.000	0.000	0.000
66	A	195	PRO	0	0.049	0.020	16.072	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	196	ARG	1	0.835	0.884	18.881	-0.356	-0.356	0.000	0.000	0.000	0.000
68	A	197	SER	0	-0.076	-0.039	21.850	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	198	LEU	0	0.020	0.012	19.275	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	199	VAL	0	0.005	0.008	21.255	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	200	LYS	1	0.959	0.980	24.059	-0.238	-0.238	0.000	0.000	0.000	0.000
72	A	201	PRO	0	-0.001	-0.010	26.349	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	202	ILE	0	-0.023	0.026	26.111	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	203	THR	0	0.005	-0.013	29.460	0.000	0.000	0.000	0.000	0.000	0.000
75	A	204	GLN	0	-0.064	-0.041	32.169	0.006	0.006	0.000	0.000	0.000	0.000
76	A	205	LEU	0	-0.069	-0.032	31.602	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	206	LEU	0	0.010	0.022	34.992	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	207	GLY	0	0.050	0.030	36.917	0.006	0.006	0.000	0.000	0.000	0.000
79	A	208	ARG	1	0.875	0.931	38.301	-0.187	-0.187	0.000	0.000	0.000	0.000
80	A	209	THR	0	0.083	0.039	33.249	0.003	0.003	0.000	0.000	0.000	0.000
81	A	210	HIS	0	-0.072	-0.026	34.075	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	211	THR	0	0.086	0.020	29.037	0.010	0.010	0.000	0.000	0.000	0.000
83	A	212	ALA	0	-0.006	0.016	29.474	0.031	0.031	0.000	0.000	0.000	0.000
84	A	213	THR	0	-0.031	-0.051	30.020	0.016	0.016	0.000	0.000	0.000	0.000
85	A	214	GLY	0	0.012	0.007	28.710	0.009	0.009	0.000	0.000	0.000	0.000
86	A	215	ILE	0	0.012	0.000	24.900	0.031	0.031	0.000	0.000	0.000	0.000
87	A	216	ARG	1	0.898	0.956	25.492	-0.300	-0.300	0.000	0.000	0.000	0.000
88	A	217	LYS	1	0.925	0.963	26.780	-0.298	-0.298	0.000	0.000	0.000	0.000
89	A	218	VAL	0	0.010	0.014	21.132	0.011	0.011	0.000	0.000	0.000	0.000
90	A	219	VAL	0	-0.026	-0.017	22.101	0.033	0.033	0.000	0.000	0.000	0.000
91	A	220	ARG	1	0.828	0.897	22.844	-0.347	-0.347	0.000	0.000	0.000	0.000
92	A	221	GLU	-1	-0.893	-0.958	24.770	0.331	0.331	0.000	0.000	0.000	0.000
93	A	222	LEU	0	-0.006	0.011	20.069	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	223	PHE	0	-0.058	-0.027	15.198	0.029	0.029	0.000	0.000	0.000	0.000
95	A	224	ASN	0	0.043	0.036	19.520	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	225	ILE	0	0.052	0.018	19.649	0.011	0.011	0.000	0.000	0.000	0.000
97	A	226	THR	0	-0.024	-0.015	20.731	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	227	ASN	0	-0.009	-0.038	21.383	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	228	GLY	0	-0.090	-0.054	18.063	0.020	0.020	0.000	0.000	0.000	0.000
100	A	229	ALA	0	0.004	0.036	15.678	0.043	0.043	0.000	0.000	0.000	0.000
101	A	230	ARG	1	0.816	0.859	8.691	-1.220	-1.220	0.000	0.000	0.000	0.000
102	A	231	LYS	1	0.942	0.966	14.264	-0.341	-0.341	0.000	0.000	0.000	0.000
103	A	232	ASN	0	-0.027	-0.032	12.309	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	233	ALA	0	0.017	0.043	10.027	0.161	0.161	0.000	0.000	0.000	0.000
105	A	234	PHE	0	0.008	0.003	5.908	-0.581	-0.581	0.000	0.000	0.000	0.000
106	A	235	LYS	1	0.912	0.970	10.877	-0.916	-0.916	0.000	0.000	0.000	0.000
107	A	236	ILE	0	-0.011	0.000	10.587	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	237	LEU	0	0.022	0.013	14.921	-0.082	-0.082	0.000	0.000	0.000	0.000
109	A	238	VAL	0	-0.019	-0.003	16.966	0.004	0.004	0.000	0.000	0.000	0.000
110	A	239	VAL	0	0.006	-0.005	19.650	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	240	ILE	0	-0.032	-0.018	22.606	0.005	0.005	0.000	0.000	0.000	0.000
112	A	241	THR	0	-0.007	-0.019	25.700	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	242	ASP	-1	-0.831	-0.933	29.348	0.282	0.282	0.000	0.000	0.000	0.000
114	A	243	GLY	0	0.012	0.013	32.557	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	244	GLU	-1	-0.972	-0.973	33.669	0.251	0.251	0.000	0.000	0.000	0.000
116	A	245	LYS	1	0.793	0.901	33.453	-0.292	-0.292	0.000	0.000	0.000	0.000
117	A	246	PHE	0	-0.007	-0.023	35.527	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	247	GLY	0	-0.019	-0.019	38.495	0.002	0.002	0.000	0.000	0.000	0.000
119	A	248	ASP	-1	-0.760	-0.851	34.062	0.298	0.298	0.000	0.000	0.000	0.000
120	A	249	PRO	0	-0.023	-0.004	37.222	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	250	LEU	0	-0.022	-0.005	33.058	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	251	GLY	0	0.060	0.012	35.416	0.003	0.003	0.000	0.000	0.000	0.000
123	A	252	TYR	0	-0.034	-0.076	30.063	0.020	0.020	0.000	0.000	0.000	0.000
124	A	253	GLU	-1	-0.879	-0.928	30.866	0.316	0.316	0.000	0.000	0.000	0.000
125	A	254	ASP	-1	-0.821	-0.899	32.668	0.279	0.279	0.000	0.000	0.000	0.000
126	A	255	VAL	0	-0.102	-0.061	28.484	0.006	0.006	0.000	0.000	0.000	0.000
127	A	256	ILE	0	-0.002	0.009	25.761	0.033	0.033	0.000	0.000	0.000	0.000
128	A	257	PRO	0	0.014	0.004	25.746	0.037	0.037	0.000	0.000	0.000	0.000
129	A	258	GLU	-1	-0.837	-0.901	25.910	0.416	0.416	0.000	0.000	0.000	0.000
130	A	259	ALA	0	0.037	0.015	22.723	0.032	0.032	0.000	0.000	0.000	0.000
131	A	260	ASP	-1	-0.855	-0.917	21.436	0.695	0.695	0.000	0.000	0.000	0.000
132	A	261	ARG	1	0.882	0.944	21.286	-0.365	-0.365	0.000	0.000	0.000	0.000
133	A	262	GLU	-1	-0.942	-0.963	20.826	0.569	0.569	0.000	0.000	0.000	0.000
134	A	263	GLY	0	-0.006	-0.005	17.453	0.066	0.066	0.000	0.000	0.000	0.000
135	A	264	VAL	0	-0.040	-0.018	16.360	0.143	0.143	0.000	0.000	0.000	0.000
136	A	265	ILE	0	-0.017	-0.005	12.888	-0.093	-0.093	0.000	0.000	0.000	0.000
137	A	266	ARG	1	0.796	0.866	16.922	-0.651	-0.651	0.000	0.000	0.000	0.000
138	A	267	TYR	0	0.008	-0.007	13.877	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	268	VAL	0	-0.023	0.002	20.051	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	269	ILE	0	-0.013	-0.018	21.310	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	270	GLY	0	0.019	0.015	25.135	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	271	VAL	0	-0.057	-0.047	28.462	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	272	GLY	0	0.078	0.042	30.781	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	273	ASP	-1	-0.918	-1.006	34.397	0.220	0.220	0.000	0.000	0.000	0.000
145	A	274	ALA	0	0.014	0.030	35.139	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	275	PHE	0	-0.011	-0.016	32.031	0.006	0.006	0.000	0.000	0.000	0.000
147	A	276	ARG	1	0.890	0.970	33.690	-0.215	-0.215	0.000	0.000	0.000	0.000
148	A	277	SER	0	-0.010	-0.004	35.968	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	278	GLU	-1	-0.919	-0.971	33.905	0.305	0.305	0.000	0.000	0.000	0.000
150	A	279	LYS	1	0.997	0.994	34.975	-0.187	-0.187	0.000	0.000	0.000	0.000
151	A	280	SER	0	0.061	0.026	35.085	0.002	0.002	0.000	0.000	0.000	0.000
152	A	281	ARG	1	0.912	0.970	30.192	-0.306	-0.306	0.000	0.000	0.000	0.000
153	A	282	GLN	0	0.038	0.024	31.075	0.043	0.043	0.000	0.000	0.000	0.000
154	A	283	GLU	-1	-0.763	-0.844	31.581	0.338	0.338	0.000	0.000	0.000	0.000
155	A	284	LEU	0	-0.004	-0.005	27.736	0.024	0.024	0.000	0.000	0.000	0.000
156	A	285	ASN	0	-0.010	-0.028	27.026	0.069	0.069	0.000	0.000	0.000	0.000
157	A	286	THR	0	-0.071	-0.019	27.209	0.017	0.017	0.000	0.000	0.000	0.000
158	A	287	ILE	0	-0.007	0.010	24.833	0.017	0.017	0.000	0.000	0.000	0.000
159	A	288	ALA	0	-0.030	-0.009	22.571	0.047	0.047	0.000	0.000	0.000	0.000
160	A	289	SER	0	0.032	0.030	19.490	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	290	LYS	1	0.953	0.992	21.538	-0.484	-0.484	0.000	0.000	0.000	0.000
162	A	291	PRO	0	0.009	-0.009	20.012	0.051	0.051	0.000	0.000	0.000	0.000
163	A	292	PRO	0	0.110	0.044	22.090	0.053	0.053	0.000	0.000	0.000	0.000
164	A	293	ARG	1	0.953	0.973	23.308	-0.465	-0.465	0.000	0.000	0.000	0.000
165	A	294	ASP	-1	-0.898	-0.945	18.476	0.707	0.707	0.000	0.000	0.000	0.000
166	A	295	HIS	1	0.838	0.908	16.682	-0.863	-0.863	0.000	0.000	0.000	0.000
167	A	296	VAL	0	0.016	0.020	20.659	0.011	0.011	0.000	0.000	0.000	0.000
168	A	297	PHE	0	-0.034	-0.012	18.852	0.001	0.001	0.000	0.000	0.000	0.000
169	A	298	GLN	0	-0.002	-0.003	24.722	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	299	VAL	0	0.012	0.019	26.803	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	300	ASN	0	0.025	-0.017	29.580	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	301	ASN	0	0.059	0.029	31.944	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	302	PHE	0	0.101	0.031	29.417	0.020	0.020	0.000	0.000	0.000	0.000
174	A	303	GLU	-1	-0.964	-0.969	29.484	0.219	0.219	0.000	0.000	0.000	0.000
175	A	304	ALA	0	0.020	0.005	29.714	0.003	0.003	0.000	0.000	0.000	0.000
176	A	305	LEU	0	0.027	0.064	25.052	0.019	0.019	0.000	0.000	0.000	0.000
177	A	306	LYS	1	0.931	0.955	24.068	-0.245	-0.245	0.000	0.000	0.000	0.000
178	A	307	THR	0	-0.086	-0.071	23.764	0.019	0.019	0.000	0.000	0.000	0.000
179	A	308	ILE	0	0.021	0.013	22.335	0.002	0.002	0.000	0.000	0.000	0.000
180	A	309	GLN	0	-0.018	-0.006	19.551	0.052	0.052	0.000	0.000	0.000	0.000
181	A	310	ASN	0	0.051	0.031	17.278	0.113	0.113	0.000	0.000	0.000	0.000
182	A	311	GLN	0	0.011	0.004	16.677	0.089	0.089	0.000	0.000	0.000	0.000
183	A	312	LEU	0	0.011	0.007	16.486	0.078	0.078	0.000	0.000	0.000	0.000
184	A	313	ARG	1	0.918	0.956	12.432	-0.667	-0.667	0.000	0.000	0.000	0.000
185	A	314	GLU	-1	-0.892	-0.952	12.263	1.208	1.208	0.000	0.000	0.000	0.000
186	A	315	LYS	1	0.861	0.942	12.585	-0.631	-0.631	0.000	0.000	0.000	0.000
187	A	316	ILE	0	-0.003	0.000	10.311	0.154	0.154	0.000	0.000	0.000	0.000
188	A	317	PHE	0	-0.017	-0.031	8.316	0.782	0.782	0.000	0.000	0.000	0.000
189	A	318	ALA	0	0.024	0.031	8.153	0.468	0.468	0.000	0.000	0.000	0.000
190	A	319	ILE	0	-0.063	-0.019	9.161	-0.309	-0.309	0.000	0.000	0.000	0.000
191	A	320	GLY	0	-0.008	0.005	7.556	0.767	0.767	0.000	0.000	0.000	0.000
192	A	321	SER	0	-0.016	-0.012	6.592	0.121	0.121	0.000	0.000	0.000	0.000
193	A	322	PRO	0	0.020	0.011	8.685	-0.329	-0.329	0.000	0.000	0.000	0.000
194	A	323	GLY	0	-0.029	-0.009	12.367	-0.147	-0.147	0.000	0.000	0.000	0.000
195	A	324	ILE	0	-0.046	-0.014	8.027	-0.324	-0.324	0.000	0.000	0.000	0.000

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