FMO DATABASE

FMODB ID: 6G35Z

Calculation Name: 1NFI-E-Xray372

Preferred Name: NF-kappaB inhibitor alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1NFI

Chain ID: E

ChEMBL ID: CHEMBL2898

UniProt ID: P25963

Base Structure: X-ray

Registration Date: 2023-09-26

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	212
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2297397.892727
FMO2-HF: Nuclear repulsion	2215429.288062
FMO2-HF: Total energy	-81968.604666
FMO2-MP2: Total energy	-82205.903724

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(E:70:LEU)

Summations of interaction energy for fragment #1(E:70:LEU)

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.
-11.169	-8.557	14.444	-4.934	-12.122	-0.049

Interaction energy analysis for fragmet #1(E:70:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.021

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	E	72	GLU	-1	-0.917	-0.940	3.841	-1.976	0.863	-0.034	-1.518	-1.287	-0.004
4	E	73	ASP	-1	-0.917	-0.932	6.305	1.193	1.193	0.000	0.000	0.000	0.000
5	E	74	GLY	0	0.014	-0.021	3.047	-0.784	-0.188	0.326	-0.389	-0.532	0.003
6	E	75	ASP	-1	-0.880	-0.959	2.549	-7.204	-5.031	1.202	-1.553	-1.822	-0.020
7	E	76	SER	0	-0.018	-0.030	1.949	-3.380	-4.200	10.309	-5.283	-4.207	-0.015
8	E	77	PHE	0	0.031	-0.003	2.458	4.202	-0.056	0.183	5.056	-0.981	-0.005
9	E	78	LEU	0	0.031	0.005	4.526	-0.150	-0.038	-0.001	-0.020	-0.091	0.000
10	E	79	HIS	0	-0.005	0.015	5.855	-0.215	-0.215	0.000	0.000	0.000	0.000
11	E	80	LEU	0	0.073	0.029	5.491	0.181	0.181	0.000	0.000	0.000	0.000
12	E	81	ALA	0	-0.012	0.010	8.430	0.109	0.109	0.000	0.000	0.000	0.000
13	E	82	ILE	0	-0.029	-0.007	10.388	0.057	0.057	0.000	0.000	0.000	0.000
14	E	83	ILE	0	-0.014	-0.006	8.945	0.047	0.047	0.000	0.000	0.000	0.000
15	E	84	HIS	0	-0.098	-0.053	10.842	0.082	0.082	0.000	0.000	0.000	0.000
16	E	85	GLU	-1	-0.958	-0.966	14.505	-0.106	-0.106	0.000	0.000	0.000	0.000
17	E	86	GLU	-1	-0.894	-0.924	13.563	-0.158	-0.158	0.000	0.000	0.000	0.000
18	E	87	LYS	1	0.907	0.961	14.632	0.109	0.109	0.000	0.000	0.000	0.000
19	E	88	ALA	0	-0.007	-0.002	16.356	-0.005	-0.005	0.000	0.000	0.000	0.000
20	E	89	LEU	0	0.022	0.016	11.412	0.001	0.001	0.000	0.000	0.000	0.000
21	E	90	THR	0	0.056	0.001	11.798	-0.018	-0.018	0.000	0.000	0.000	0.000
22	E	91	MET	0	-0.039	-0.021	12.889	-0.003	-0.003	0.000	0.000	0.000	0.000
23	E	92	GLU	-1	-0.917	-0.950	14.334	-0.136	-0.136	0.000	0.000	0.000	0.000
24	E	93	VAL	0	0.015	0.007	8.130	0.003	0.003	0.000	0.000	0.000	0.000
25	E	94	ILE	0	-0.008	-0.011	11.363	0.001	0.001	0.000	0.000	0.000	0.000
26	E	95	ARG	1	0.836	0.934	12.699	0.133	0.133	0.000	0.000	0.000	0.000
27	E	96	GLN	0	-0.067	-0.063	11.836	0.001	0.001	0.000	0.000	0.000	0.000
28	E	97	VAL	0	-0.047	0.013	8.480	0.005	0.005	0.000	0.000	0.000	0.000
29	E	98	LYS	1	0.956	0.953	11.288	0.108	0.108	0.000	0.000	0.000	0.000
30	E	99	GLY	0	0.009	0.022	14.312	0.001	0.001	0.000	0.000	0.000	0.000
31	E	100	ASP	-1	-0.893	-0.951	9.188	-0.277	-0.277	0.000	0.000	0.000	0.000
32	E	101	LEU	0	0.040	0.010	10.265	-0.043	-0.043	0.000	0.000	0.000	0.000
33	E	102	ALA	0	-0.041	-0.011	8.663	-0.047	-0.047	0.000	0.000	0.000	0.000
34	E	103	PHE	0	-0.006	-0.001	2.089	-0.462	-0.603	1.776	-0.382	-1.253	0.001
35	E	104	LEU	0	0.003	-0.005	6.687	-0.067	-0.067	0.000	0.000	0.000	0.000
36	E	105	ASN	0	-0.035	-0.016	9.342	0.029	0.029	0.000	0.000	0.000	0.000
37	E	106	PHE	0	-0.012	0.001	2.672	-2.068	0.043	0.683	-0.845	-1.949	-0.009
38	E	107	GLN	0	0.028	-0.010	7.026	0.043	0.043	0.000	0.000	0.000	0.000
39	E	108	ASN	0	0.029	0.040	5.365	-0.035	-0.035	0.000	0.000	0.000	0.000
40	E	109	ASN	0	0.049	0.015	6.307	0.101	0.101	0.000	0.000	0.000	0.000
41	E	110	LEU	0	-0.076	-0.016	8.136	-0.040	-0.040	0.000	0.000	0.000	0.000
42	E	111	GLN	0	-0.047	-0.054	9.742	-0.122	-0.122	0.000	0.000	0.000	0.000
43	E	112	GLN	0	0.037	0.024	10.070	-0.048	-0.048	0.000	0.000	0.000	0.000
44	E	113	THR	0	0.023	-0.015	9.238	-0.126	-0.126	0.000	0.000	0.000	0.000
45	E	114	PRO	0	0.024	0.003	8.176	0.051	0.051	0.000	0.000	0.000	0.000
46	E	115	LEU	0	0.059	0.017	10.799	0.047	0.047	0.000	0.000	0.000	0.000
47	E	116	HIS	0	-0.015	0.034	13.163	-0.011	-0.011	0.000	0.000	0.000	0.000
48	E	117	LEU	0	0.035	0.021	9.211	0.021	0.021	0.000	0.000	0.000	0.000
49	E	118	ALA	0	0.005	0.010	13.727	0.027	0.027	0.000	0.000	0.000	0.000
50	E	119	VAL	0	-0.027	-0.013	15.931	0.020	0.020	0.000	0.000	0.000	0.000
51	E	120	ILE	0	-0.060	-0.027	14.808	0.018	0.018	0.000	0.000	0.000	0.000
52	E	121	THR	0	-0.054	-0.033	15.525	0.013	0.013	0.000	0.000	0.000	0.000
53	E	122	ASN	0	-0.021	-0.015	18.445	0.002	0.002	0.000	0.000	0.000	0.000
54	E	123	GLN	0	0.029	0.011	16.076	0.013	0.013	0.000	0.000	0.000	0.000
55	E	124	PRO	0	-0.002	-0.010	19.267	-0.010	-0.010	0.000	0.000	0.000	0.000
56	E	125	GLU	-1	-0.756	-0.898	19.834	-0.133	-0.133	0.000	0.000	0.000	0.000
57	E	126	ILE	0	0.017	0.016	14.492	-0.006	-0.006	0.000	0.000	0.000	0.000
58	E	127	ALA	0	0.005	0.003	16.410	-0.017	-0.017	0.000	0.000	0.000	0.000
59	E	128	GLU	-1	-0.961	-0.993	17.888	-0.097	-0.097	0.000	0.000	0.000	0.000
60	E	129	ALA	0	-0.038	-0.013	17.034	0.003	0.003	0.000	0.000	0.000	0.000
61	E	130	LEU	0	-0.035	-0.008	11.828	-0.003	-0.003	0.000	0.000	0.000	0.000
62	E	131	LEU	0	0.012	-0.004	15.277	0.000	0.000	0.000	0.000	0.000	0.000
63	E	132	GLY	0	0.002	0.025	18.181	0.007	0.007	0.000	0.000	0.000	0.000
64	E	133	ALA	0	-0.132	-0.077	14.781	0.007	0.007	0.000	0.000	0.000	0.000
65	E	134	GLY	0	-0.023	-0.026	15.897	-0.006	-0.006	0.000	0.000	0.000	0.000
66	E	135	CYS	0	-0.080	-0.020	13.423	0.006	0.006	0.000	0.000	0.000	0.000
67	E	136	ASP	-1	-0.863	-0.947	14.456	-0.105	-0.105	0.000	0.000	0.000	0.000
68	E	137	PRO	0	-0.035	-0.035	16.282	-0.007	-0.007	0.000	0.000	0.000	0.000
69	E	138	GLU	-1	-0.940	-0.987	18.912	-0.053	-0.053	0.000	0.000	0.000	0.000
70	E	139	LEU	0	-0.029	0.016	12.905	0.014	0.014	0.000	0.000	0.000	0.000
71	E	140	ARG	1	0.857	0.917	16.503	0.025	0.025	0.000	0.000	0.000	0.000
72	E	141	ASP	-1	-0.715	-0.838	14.241	-0.036	-0.036	0.000	0.000	0.000	0.000
73	E	142	PHE	0	-0.012	-0.017	13.932	0.022	0.022	0.000	0.000	0.000	0.000
74	E	143	ARG	1	0.860	0.936	15.686	0.020	0.020	0.000	0.000	0.000	0.000
75	E	144	GLY	0	-0.017	-0.042	18.285	-0.002	-0.002	0.000	0.000	0.000	0.000
76	E	145	ASN	0	-0.006	-0.009	18.973	-0.002	-0.002	0.000	0.000	0.000	0.000
77	E	146	THR	0	0.037	0.018	18.224	-0.013	-0.013	0.000	0.000	0.000	0.000
78	E	147	PRO	0	0.069	0.014	16.743	0.011	0.011	0.000	0.000	0.000	0.000
79	E	148	LEU	0	0.071	0.036	19.305	0.006	0.006	0.000	0.000	0.000	0.000
80	E	149	HIS	0	0.015	0.034	21.895	-0.001	-0.001	0.000	0.000	0.000	0.000
81	E	150	LEU	0	0.011	0.010	17.029	0.007	0.007	0.000	0.000	0.000	0.000
82	E	151	ALA	0	0.011	0.008	21.636	0.004	0.004	0.000	0.000	0.000	0.000
83	E	152	CYS	0	-0.111	-0.063	23.693	0.006	0.006	0.000	0.000	0.000	0.000
84	E	153	GLU	-1	-0.950	-0.984	22.794	-0.016	-0.016	0.000	0.000	0.000	0.000
85	E	154	GLN	0	0.002	-0.009	20.554	0.004	0.004	0.000	0.000	0.000	0.000
86	E	155	GLY	0	-0.015	-0.011	25.336	0.002	0.002	0.000	0.000	0.000	0.000
87	E	156	CYM	-1	-0.850	-0.856	24.875	-0.076	-0.076	0.000	0.000	0.000	0.000
88	E	157	LEU	0	0.027	-0.016	26.901	-0.002	-0.002	0.000	0.000	0.000	0.000
89	E	158	ALA	0	-0.006	0.002	26.442	0.000	0.000	0.000	0.000	0.000	0.000
90	E	159	SER	0	0.023	-0.048	22.895	-0.007	-0.007	0.000	0.000	0.000	0.000
91	E	160	VAL	0	-0.021	-0.002	24.386	-0.003	-0.003	0.000	0.000	0.000	0.000
92	E	161	GLY	0	0.014	0.018	26.663	0.000	0.000	0.000	0.000	0.000	0.000
93	E	162	VAL	0	0.043	0.029	21.973	0.001	0.001	0.000	0.000	0.000	0.000
94	E	163	LEU	0	-0.036	-0.032	19.948	-0.003	-0.003	0.000	0.000	0.000	0.000
95	E	164	THR	0	-0.094	-0.047	23.689	0.004	0.004	0.000	0.000	0.000	0.000
96	E	165	GLN	0	-0.064	-0.026	27.088	0.001	0.001	0.000	0.000	0.000	0.000
97	E	166	SER	0	0.054	0.034	23.403	0.001	0.001	0.000	0.000	0.000	0.000
98	E	167	CYS	0	0.007	0.023	22.759	0.003	0.003	0.000	0.000	0.000	0.000
99	E	168	THR	0	-0.032	-0.023	24.789	0.005	0.005	0.000	0.000	0.000	0.000
100	E	169	THR	0	-0.022	-0.005	25.109	0.003	0.003	0.000	0.000	0.000	0.000
101	E	170	PRO	0	0.013	0.004	27.826	0.000	0.000	0.000	0.000	0.000	0.000
102	E	171	HIS	1	0.901	0.927	23.433	0.075	0.075	0.000	0.000	0.000	0.000
103	E	172	LEU	0	0.077	0.054	26.346	0.001	0.001	0.000	0.000	0.000	0.000
104	E	173	HIS	0	0.021	0.004	27.815	0.005	0.005	0.000	0.000	0.000	0.000
105	E	174	SER	0	0.022	-0.003	26.244	0.005	0.005	0.000	0.000	0.000	0.000
106	E	175	ILE	0	0.049	0.030	22.903	0.005	0.005	0.000	0.000	0.000	0.000
107	E	176	LEU	0	-0.068	-0.038	26.075	0.004	0.004	0.000	0.000	0.000	0.000
108	E	177	LYS	1	0.888	0.950	29.162	0.024	0.024	0.000	0.000	0.000	0.000
109	E	178	ALA	0	-0.037	0.000	25.257	0.005	0.005	0.000	0.000	0.000	0.000
110	E	179	THR	0	-0.029	-0.011	27.179	-0.001	-0.001	0.000	0.000	0.000	0.000
111	E	180	ASN	0	0.046	0.026	22.702	0.006	0.006	0.000	0.000	0.000	0.000
112	E	181	TYR	0	0.004	-0.007	18.477	-0.004	-0.004	0.000	0.000	0.000	0.000
113	E	182	ASN	0	-0.048	-0.010	24.028	0.011	0.011	0.000	0.000	0.000	0.000
114	E	183	GLY	0	-0.048	-0.029	26.993	-0.001	-0.001	0.000	0.000	0.000	0.000
115	E	184	HIS	0	-0.020	-0.018	27.114	0.000	0.000	0.000	0.000	0.000	0.000
116	E	185	THR	0	0.079	0.049	27.141	-0.003	-0.003	0.000	0.000	0.000	0.000
117	E	186	CYS	0	0.028	0.021	26.596	-0.001	-0.001	0.000	0.000	0.000	0.000
118	E	187	LEU	0	0.053	0.027	28.429	0.001	0.001	0.000	0.000	0.000	0.000
119	E	188	HIS	0	-0.018	-0.015	30.701	0.002	0.002	0.000	0.000	0.000	0.000
120	E	189	LEU	0	0.032	0.025	24.928	0.003	0.003	0.000	0.000	0.000	0.000
121	E	190	ALA	0	-0.012	-0.006	29.181	0.001	0.001	0.000	0.000	0.000	0.000
122	E	191	SER	0	-0.087	-0.072	31.072	0.001	0.001	0.000	0.000	0.000	0.000
123	E	192	ILE	0	-0.033	-0.002	30.178	0.002	0.002	0.000	0.000	0.000	0.000
124	E	193	HIS	0	-0.021	0.012	27.698	0.004	0.004	0.000	0.000	0.000	0.000
125	E	194	GLY	0	0.016	-0.011	32.435	0.000	0.000	0.000	0.000	0.000	0.000
126	E	195	TYR	0	-0.010	0.021	28.482	0.001	0.001	0.000	0.000	0.000	0.000
127	E	196	LEU	0	0.036	0.002	34.025	-0.001	-0.001	0.000	0.000	0.000	0.000
128	E	197	GLY	0	0.013	0.015	36.159	0.000	0.000	0.000	0.000	0.000	0.000
129	E	198	ILE	0	0.037	0.024	29.167	-0.001	-0.001	0.000	0.000	0.000	0.000
130	E	199	VAL	0	-0.030	-0.010	33.154	-0.001	-0.001	0.000	0.000	0.000	0.000
131	E	200	GLU	-1	-0.853	-0.938	35.097	-0.024	-0.024	0.000	0.000	0.000	0.000
132	E	201	LEU	0	-0.023	0.005	31.688	0.000	0.000	0.000	0.000	0.000	0.000
133	E	202	LEU	0	0.030	-0.002	29.514	-0.001	-0.001	0.000	0.000	0.000	0.000
134	E	203	VAL	0	-0.018	0.001	33.521	0.000	0.000	0.000	0.000	0.000	0.000
135	E	204	SER	0	-0.117	-0.045	36.615	0.000	0.000	0.000	0.000	0.000	0.000
136	E	205	LEU	0	0.019	-0.011	30.711	-0.001	-0.001	0.000	0.000	0.000	0.000
137	E	206	GLY	0	-0.045	-0.007	34.016	-0.002	-0.002	0.000	0.000	0.000	0.000
138	E	207	ALA	0	-0.048	-0.014	32.830	0.001	0.001	0.000	0.000	0.000	0.000
139	E	208	ASP	-1	-0.851	-0.938	34.478	-0.014	-0.014	0.000	0.000	0.000	0.000
140	E	209	VAL	0	0.019	0.010	37.076	0.001	0.001	0.000	0.000	0.000	0.000
141	E	210	ASN	0	-0.064	-0.017	38.935	0.002	0.002	0.000	0.000	0.000	0.000
142	E	211	ALA	0	-0.005	0.003	34.875	0.002	0.002	0.000	0.000	0.000	0.000
143	E	212	GLN	0	-0.089	-0.064	36.969	0.001	0.001	0.000	0.000	0.000	0.000
144	E	213	GLU	-1	-0.766	-0.855	32.948	0.007	0.007	0.000	0.000	0.000	0.000
145	E	214	PRO	0	-0.010	-0.015	30.897	0.001	0.001	0.000	0.000	0.000	0.000
146	E	215	CYS	0	0.023	0.007	32.023	0.003	0.003	0.000	0.000	0.000	0.000
147	E	216	ASN	0	-0.091	-0.047	34.758	0.000	0.000	0.000	0.000	0.000	0.000
148	E	217	GLY	0	0.104	0.044	37.115	-0.001	-0.001	0.000	0.000	0.000	0.000
149	E	218	ARG	1	0.842	0.935	37.328	-0.007	-0.007	0.000	0.000	0.000	0.000
150	E	219	THR	0	0.051	0.023	37.406	-0.001	-0.001	0.000	0.000	0.000	0.000
151	E	220	ALA	0	0.078	0.020	36.755	0.001	0.001	0.000	0.000	0.000	0.000
152	E	221	LEU	0	0.066	0.025	37.869	0.001	0.001	0.000	0.000	0.000	0.000
153	E	222	HIS	0	-0.009	0.014	40.174	0.000	0.000	0.000	0.000	0.000	0.000
154	E	223	LEU	0	0.031	0.016	34.364	0.001	0.001	0.000	0.000	0.000	0.000
155	E	224	ALA	0	0.049	0.024	38.429	0.000	0.000	0.000	0.000	0.000	0.000
156	E	225	VAL	0	-0.040	-0.011	40.365	0.000	0.000	0.000	0.000	0.000	0.000
157	E	226	ASP	-1	-0.989	-0.991	38.063	0.006	0.006	0.000	0.000	0.000	0.000
158	E	227	LEU	0	0.009	0.010	35.459	0.001	0.001	0.000	0.000	0.000	0.000
159	E	228	GLN	0	-0.070	-0.045	39.497	0.000	0.000	0.000	0.000	0.000	0.000
160	E	229	ASN	0	0.062	0.037	38.436	-0.001	-0.001	0.000	0.000	0.000	0.000
161	E	230	PRO	0	0.017	-0.013	42.128	-0.001	-0.001	0.000	0.000	0.000	0.000
162	E	231	ASP	-1	-0.858	-0.915	42.238	-0.013	-0.013	0.000	0.000	0.000	0.000
163	E	232	LEU	0	-0.007	0.000	37.404	-0.001	-0.001	0.000	0.000	0.000	0.000
164	E	233	VAL	0	-0.003	-0.005	41.086	0.000	0.000	0.000	0.000	0.000	0.000
165	E	234	SER	0	-0.037	-0.031	43.957	0.000	0.000	0.000	0.000	0.000	0.000
166	E	235	LEU	0	-0.013	0.002	38.875	0.000	0.000	0.000	0.000	0.000	0.000
167	E	236	LEU	0	0.035	0.010	38.596	-0.001	-0.001	0.000	0.000	0.000	0.000
168	E	237	LEU	0	-0.023	-0.010	42.518	0.000	0.000	0.000	0.000	0.000	0.000
169	E	238	LYS	1	0.817	0.917	43.698	0.020	0.020	0.000	0.000	0.000	0.000
170	E	239	CYS	0	-0.076	-0.040	41.599	-0.001	-0.001	0.000	0.000	0.000	0.000
171	E	240	GLY	0	0.010	0.017	43.507	0.000	0.000	0.000	0.000	0.000	0.000
172	E	241	ALA	0	-0.060	-0.025	42.709	0.001	0.001	0.000	0.000	0.000	0.000
173	E	242	ASP	-1	-0.853	-0.947	44.284	-0.006	-0.006	0.000	0.000	0.000	0.000
174	E	243	VAL	0	-0.027	-0.018	45.917	0.001	0.001	0.000	0.000	0.000	0.000
175	E	244	ASN	0	0.037	0.014	47.914	0.002	0.002	0.000	0.000	0.000	0.000
176	E	245	ARG	1	0.942	0.991	41.742	0.007	0.007	0.000	0.000	0.000	0.000
177	E	246	VAL	0	-0.012	-0.017	45.691	0.000	0.000	0.000	0.000	0.000	0.000
178	E	247	THR	0	-0.034	-0.016	41.959	0.000	0.000	0.000	0.000	0.000	0.000
179	E	248	TYR	0	-0.008	-0.021	36.597	-0.001	-0.001	0.000	0.000	0.000	0.000
180	E	249	GLN	0	-0.105	-0.057	42.524	0.000	0.000	0.000	0.000	0.000	0.000
181	E	250	GLY	0	0.019	0.017	45.576	0.000	0.000	0.000	0.000	0.000	0.000
182	E	251	TYR	0	-0.024	0.004	45.745	-0.001	-0.001	0.000	0.000	0.000	0.000
183	E	252	SER	0	0.049	0.032	46.041	-0.001	-0.001	0.000	0.000	0.000	0.000
184	E	253	PRO	0	0.027	-0.013	44.246	0.001	0.001	0.000	0.000	0.000	0.000
185	E	254	TYR	0	0.034	0.039	46.062	0.000	0.000	0.000	0.000	0.000	0.000
186	E	255	GLN	0	-0.012	0.010	49.101	0.000	0.000	0.000	0.000	0.000	0.000
187	E	256	LEU	0	-0.024	-0.001	42.667	0.001	0.001	0.000	0.000	0.000	0.000
188	E	257	THR	0	-0.048	-0.047	46.560	0.000	0.000	0.000	0.000	0.000	0.000
189	E	258	TRP	0	-0.037	-0.022	48.594	0.000	0.000	0.000	0.000	0.000	0.000
190	E	259	GLY	0	0.017	0.014	49.169	0.001	0.001	0.000	0.000	0.000	0.000
191	E	260	ARG	1	0.799	0.898	42.097	-0.004	-0.004	0.000	0.000	0.000	0.000
192	E	261	PRO	0	-0.004	-0.005	46.555	0.000	0.000	0.000	0.000	0.000	0.000
193	E	262	SER	0	-0.025	-0.010	47.549	-0.001	-0.001	0.000	0.000	0.000	0.000
194	E	263	THR	0	0.093	0.042	49.451	0.000	0.000	0.000	0.000	0.000	0.000
195	E	264	ARG	1	0.981	0.997	48.844	0.006	0.006	0.000	0.000	0.000	0.000
196	E	265	ILE	0	0.013	0.007	44.993	0.000	0.000	0.000	0.000	0.000	0.000
197	E	266	GLN	0	-0.022	-0.009	49.156	0.000	0.000	0.000	0.000	0.000	0.000
198	E	267	GLN	0	-0.050	-0.034	51.885	0.000	0.000	0.000	0.000	0.000	0.000
199	E	268	GLN	0	-0.069	-0.052	47.410	0.000	0.000	0.000	0.000	0.000	0.000
200	E	269	LEU	0	0.057	0.025	46.869	0.000	0.000	0.000	0.000	0.000	0.000
201	E	270	GLY	0	0.014	0.047	51.315	0.000	0.000	0.000	0.000	0.000	0.000
202	E	271	GLN	0	-0.108	-0.055	52.621	0.000	0.000	0.000	0.000	0.000	0.000
203	E	272	LEU	0	0.009	-0.005	50.596	-0.001	-0.001	0.000	0.000	0.000	0.000
204	E	273	THR	0	-0.046	-0.042	53.447	0.001	0.001	0.000	0.000	0.000	0.000
205	E	274	LEU	0	0.065	-0.005	55.464	0.000	0.000	0.000	0.000	0.000	0.000
206	E	275	GLU	-1	-0.996	-0.990	55.340	0.001	0.001	0.000	0.000	0.000	0.000
207	E	276	ASN	0	-0.007	0.017	51.495	0.001	0.001	0.000	0.000	0.000	0.000
208	E	277	LEU	0	0.002	0.023	52.420	0.000	0.000	0.000	0.000	0.000	0.000
209	E	278	GLN	0	0.012	-0.005	53.809	0.000	0.000	0.000	0.000	0.000	0.000
210	E	279	MET	0	0.006	0.031	49.855	0.000	0.000	0.000	0.000	0.000	0.000
211	E	280	LEU	0	0.031	0.012	52.817	0.000	0.000	0.000	0.000	0.000	0.000
212	E	281	PRO	0	-0.020	-0.003	55.763	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:70:LEU)