FMO DATABASE

FMODB ID: RY148

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:

Apendix: None

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2299448.243665
FMO2-HF: Nuclear repulsion	2217477.504847
FMO2-HF: Total energy	-81970.738819
FMO2-MP2: Total energy	-82207.71324

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.
-17.332	-12.776	16.402	-7.613	-13.344	-0.069

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 : -0.050 / q_NPA : -0.029

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	-0.956	-0.969	3.887	0.254	1.743	-0.014	-0.709	-0.766	0.000
4	E	73	ASP	-1	-0.878	-0.925	6.342	1.441	1.441	0.000	0.000	0.000	0.000
5	E	74	GLY	0	0.004	-0.003	2.837	-1.051	-0.887	1.309	-0.608	-0.866	0.006
6	E	75	ASP	-1	-0.813	-0.917	2.712	-6.583	-5.643	2.280	-0.974	-2.246	-0.014
7	E	76	SER	0	-0.039	-0.039	1.987	-8.425	-8.754	10.014	-5.077	-4.607	-0.044
8	E	77	PHE	0	0.037	-0.004	3.023	1.244	0.591	0.021	1.223	-0.590	-0.001
9	E	78	LEU	0	0.025	0.017	5.131	0.144	0.144	0.000	0.000	0.000	0.000
10	E	79	HIS	0	0.004	0.034	5.829	-0.188	-0.188	0.000	0.000	0.000	0.000
11	E	80	LEU	0	0.046	0.016	5.460	0.292	0.292	0.000	0.000	0.000	0.000
12	E	81	ALA	0	-0.007	0.011	8.398	0.183	0.183	0.000	0.000	0.000	0.000
13	E	82	ILE	0	-0.012	-0.005	10.749	0.093	0.093	0.000	0.000	0.000	0.000
14	E	83	ILE	0	-0.006	-0.008	8.438	0.080	0.080	0.000	0.000	0.000	0.000
15	E	84	HIS	0	-0.091	-0.049	10.835	0.121	0.121	0.000	0.000	0.000	0.000
16	E	85	GLU	-1	-0.882	-0.933	14.781	-0.140	-0.140	0.000	0.000	0.000	0.000
17	E	86	GLU	-1	-0.888	-0.930	14.014	-0.211	-0.211	0.000	0.000	0.000	0.000
18	E	87	LYS	1	0.821	0.918	14.907	0.160	0.160	0.000	0.000	0.000	0.000
19	E	88	ALA	0	-0.020	-0.009	16.703	-0.002	-0.002	0.000	0.000	0.000	0.000
20	E	89	LEU	0	0.023	0.013	11.657	0.007	0.007	0.000	0.000	0.000	0.000
21	E	90	THR	0	0.012	-0.012	11.928	-0.028	-0.028	0.000	0.000	0.000	0.000
22	E	91	MET	0	-0.014	-0.008	12.983	-0.007	-0.007	0.000	0.000	0.000	0.000
23	E	92	GLU	-1	-0.811	-0.870	14.658	-0.157	-0.157	0.000	0.000	0.000	0.000
24	E	93	VAL	0	-0.001	-0.009	8.194	0.011	0.011	0.000	0.000	0.000	0.000
25	E	94	ILE	0	0.001	-0.004	11.228	0.006	0.006	0.000	0.000	0.000	0.000
26	E	95	ARG	1	0.808	0.897	12.807	0.165	0.165	0.000	0.000	0.000	0.000
27	E	96	GLN	0	-0.115	-0.072	11.906	0.009	0.009	0.000	0.000	0.000	0.000
28	E	97	VAL	0	-0.026	0.005	8.333	0.021	0.021	0.000	0.000	0.000	0.000
29	E	98	LYS	1	0.946	0.953	11.270	0.107	0.107	0.000	0.000	0.000	0.000
30	E	99	GLY	0	0.014	0.018	14.355	0.017	0.017	0.000	0.000	0.000	0.000
31	E	100	ASP	-1	-0.866	-0.928	8.605	-0.316	-0.316	0.000	0.000	0.000	0.000
32	E	101	LEU	0	0.021	-0.001	10.383	-0.051	-0.051	0.000	0.000	0.000	0.000
33	E	102	ALA	0	-0.059	-0.018	8.138	-0.050	-0.050	0.000	0.000	0.000	0.000
34	E	103	PHE	0	-0.016	-0.020	2.520	-0.989	-0.483	0.883	-0.291	-1.098	-0.001
35	E	104	LEU	0	-0.013	-0.009	6.330	-0.135	-0.135	0.000	0.000	0.000	0.000
36	E	105	ASN	0	0.002	-0.001	9.454	0.006	0.006	0.000	0.000	0.000	0.000
37	E	106	PHE	0	-0.011	0.008	2.736	-3.128	-0.689	1.909	-1.177	-3.171	-0.015
38	E	107	GLN	0	-0.034	-0.045	6.695	0.040	0.040	0.000	0.000	0.000	0.000
39	E	108	ASN	0	-0.013	-0.005	5.150	0.055	0.055	0.000	0.000	0.000	0.000
40	E	109	ASN	0	0.012	-0.002	6.191	0.268	0.268	0.000	0.000	0.000	0.000
41	E	110	LEU	0	-0.053	-0.011	8.367	-0.117	-0.117	0.000	0.000	0.000	0.000
42	E	111	GLN	0	-0.032	-0.030	9.814	-0.124	-0.124	0.000	0.000	0.000	0.000
43	E	112	GLN	0	0.019	0.027	9.794	-0.082	-0.082	0.000	0.000	0.000	0.000
44	E	113	THR	0	0.062	0.002	8.941	-0.173	-0.173	0.000	0.000	0.000	0.000
45	E	114	PRO	0	0.006	-0.002	8.311	0.050	0.050	0.000	0.000	0.000	0.000
46	E	115	LEU	0	0.048	0.018	10.920	0.067	0.067	0.000	0.000	0.000	0.000
47	E	116	HIS	0	-0.008	0.016	12.993	-0.006	-0.006	0.000	0.000	0.000	0.000
48	E	117	LEU	0	0.024	0.024	8.724	0.034	0.034	0.000	0.000	0.000	0.000
49	E	118	ALA	0	-0.001	0.025	13.276	0.034	0.034	0.000	0.000	0.000	0.000
50	E	119	VAL	0	-0.023	-0.002	16.040	0.029	0.029	0.000	0.000	0.000	0.000
51	E	120	ILE	0	-0.057	-0.023	14.188	0.020	0.020	0.000	0.000	0.000	0.000
52	E	121	THR	0	-0.031	-0.026	14.991	0.017	0.017	0.000	0.000	0.000	0.000
53	E	122	ASN	0	-0.031	-0.043	17.917	0.008	0.008	0.000	0.000	0.000	0.000
54	E	123	GLN	0	0.006	-0.014	15.905	0.013	0.013	0.000	0.000	0.000	0.000
55	E	124	PRO	0	0.015	-0.003	19.353	-0.016	-0.016	0.000	0.000	0.000	0.000
56	E	125	GLU	-1	-0.790	-0.910	20.140	-0.174	-0.174	0.000	0.000	0.000	0.000
57	E	126	ILE	0	0.011	0.002	14.534	-0.007	-0.007	0.000	0.000	0.000	0.000
58	E	127	ALA	0	0.002	0.000	16.664	-0.019	-0.019	0.000	0.000	0.000	0.000
59	E	128	GLU	-1	-0.962	-0.983	18.222	-0.125	-0.125	0.000	0.000	0.000	0.000
60	E	129	ALA	0	-0.011	-0.002	17.136	0.003	0.003	0.000	0.000	0.000	0.000
61	E	130	LEU	0	-0.029	-0.017	11.906	-0.005	-0.005	0.000	0.000	0.000	0.000
62	E	131	LEU	0	0.009	-0.008	15.751	0.004	0.004	0.000	0.000	0.000	0.000
63	E	132	GLY	0	-0.047	-0.015	18.712	0.012	0.012	0.000	0.000	0.000	0.000
64	E	133	ALA	0	-0.061	-0.034	14.849	0.011	0.011	0.000	0.000	0.000	0.000
65	E	134	GLY	0	-0.012	-0.005	15.929	-0.003	-0.003	0.000	0.000	0.000	0.000
66	E	135	CYS	0	-0.058	-0.017	13.591	0.005	0.005	0.000	0.000	0.000	0.000
67	E	136	ASP	-1	-0.894	-0.954	14.741	-0.115	-0.115	0.000	0.000	0.000	0.000
68	E	137	PRO	0	-0.016	-0.018	16.479	-0.011	-0.011	0.000	0.000	0.000	0.000
69	E	138	GLU	-1	-0.850	-0.928	19.130	-0.061	-0.061	0.000	0.000	0.000	0.000
70	E	139	LEU	0	-0.018	0.013	12.766	0.021	0.021	0.000	0.000	0.000	0.000
71	E	140	ARG	1	0.776	0.854	15.718	0.032	0.032	0.000	0.000	0.000	0.000
72	E	141	ASP	-1	-0.691	-0.845	14.143	-0.026	-0.026	0.000	0.000	0.000	0.000
73	E	142	PHE	0	0.000	-0.015	14.026	0.022	0.022	0.000	0.000	0.000	0.000
74	E	143	ARG	1	0.726	0.849	15.706	0.033	0.033	0.000	0.000	0.000	0.000
75	E	144	GLY	0	0.009	-0.004	18.340	-0.002	-0.002	0.000	0.000	0.000	0.000
76	E	145	ASN	0	0.006	0.006	19.096	-0.005	-0.005	0.000	0.000	0.000	0.000
77	E	146	THR	0	0.065	0.018	18.198	-0.015	-0.015	0.000	0.000	0.000	0.000
78	E	147	PRO	0	0.038	0.006	16.403	0.012	0.012	0.000	0.000	0.000	0.000
79	E	148	LEU	0	0.054	0.034	19.058	0.007	0.007	0.000	0.000	0.000	0.000
80	E	149	HIS	0	0.003	0.019	21.860	-0.001	-0.001	0.000	0.000	0.000	0.000
81	E	150	LEU	0	0.004	0.005	16.698	0.008	0.008	0.000	0.000	0.000	0.000
82	E	151	ALA	0	0.015	0.014	21.246	0.005	0.005	0.000	0.000	0.000	0.000
83	E	152	CYS	0	-0.102	-0.052	23.497	0.008	0.008	0.000	0.000	0.000	0.000
84	E	153	GLU	-1	-0.852	-0.894	21.804	-0.026	-0.026	0.000	0.000	0.000	0.000
85	E	154	GLN	0	-0.017	-0.022	19.813	0.004	0.004	0.000	0.000	0.000	0.000
86	E	155	GLY	0	0.005	0.014	24.609	0.001	0.001	0.000	0.000	0.000	0.000
87	E	156	CYM	-1	-0.815	-0.766	24.159	-0.109	-0.109	0.000	0.000	0.000	0.000
88	E	157	LEU	0	0.012	-0.013	26.127	-0.003	-0.003	0.000	0.000	0.000	0.000
89	E	158	ALA	0	-0.008	0.001	26.479	0.000	0.000	0.000	0.000	0.000	0.000
90	E	159	SER	0	0.026	-0.095	22.426	-0.010	-0.010	0.000	0.000	0.000	0.000
91	E	160	VAL	0	-0.036	-0.021	24.266	-0.003	-0.003	0.000	0.000	0.000	0.000
92	E	161	GLY	0	0.017	0.034	26.679	0.002	0.002	0.000	0.000	0.000	0.000
93	E	162	VAL	0	0.030	0.027	21.956	0.002	0.002	0.000	0.000	0.000	0.000
94	E	163	LEU	0	-0.035	-0.017	19.830	-0.004	-0.004	0.000	0.000	0.000	0.000
95	E	164	THR	0	-0.069	-0.057	23.932	0.008	0.008	0.000	0.000	0.000	0.000
96	E	165	GLN	0	-0.019	-0.012	27.356	0.003	0.003	0.000	0.000	0.000	0.000
97	E	166	SER	0	0.007	0.003	23.807	0.005	0.005	0.000	0.000	0.000	0.000
98	E	167	CYS	0	-0.020	-0.002	22.821	0.000	0.000	0.000	0.000	0.000	0.000
99	E	168	THR	0	0.024	-0.003	24.926	0.005	0.005	0.000	0.000	0.000	0.000
100	E	169	THR	0	-0.087	-0.032	25.537	0.005	0.005	0.000	0.000	0.000	0.000
101	E	170	PRO	0	0.038	-0.002	28.171	-0.001	-0.001	0.000	0.000	0.000	0.000
102	E	171	HIS	1	0.869	0.912	22.605	0.092	0.092	0.000	0.000	0.000	0.000
103	E	172	LEU	0	0.059	0.047	26.134	0.001	0.001	0.000	0.000	0.000	0.000
104	E	173	HIS	0	0.013	-0.006	27.893	0.007	0.007	0.000	0.000	0.000	0.000
105	E	174	SER	0	-0.023	-0.008	25.979	0.007	0.007	0.000	0.000	0.000	0.000
106	E	175	ILE	0	0.031	0.015	23.098	0.006	0.006	0.000	0.000	0.000	0.000
107	E	176	LEU	0	-0.021	-0.011	25.884	0.004	0.004	0.000	0.000	0.000	0.000
108	E	177	LYS	1	0.886	0.951	29.237	0.030	0.030	0.000	0.000	0.000	0.000
109	E	178	ALA	0	-0.018	0.007	25.044	0.006	0.006	0.000	0.000	0.000	0.000
110	E	179	THR	0	0.001	0.010	26.904	-0.004	-0.004	0.000	0.000	0.000	0.000
111	E	180	ASN	0	0.019	0.011	22.594	0.007	0.007	0.000	0.000	0.000	0.000
112	E	181	TYR	0	0.003	-0.009	17.612	-0.003	-0.003	0.000	0.000	0.000	0.000
113	E	182	ASN	0	-0.040	-0.004	23.244	0.013	0.013	0.000	0.000	0.000	0.000
114	E	183	GLY	0	-0.023	-0.003	26.590	-0.001	-0.001	0.000	0.000	0.000	0.000
115	E	184	HIS	0	-0.037	-0.039	27.199	-0.001	-0.001	0.000	0.000	0.000	0.000
116	E	185	THR	0	0.046	0.013	26.931	-0.004	-0.004	0.000	0.000	0.000	0.000
117	E	186	CYS	0	0.013	0.012	26.298	-0.001	-0.001	0.000	0.000	0.000	0.000
118	E	187	LEU	0	0.047	0.027	27.995	0.000	0.000	0.000	0.000	0.000	0.000
119	E	188	HIS	0	-0.003	0.013	30.488	0.001	0.001	0.000	0.000	0.000	0.000
120	E	189	LEU	0	0.013	0.006	24.685	0.003	0.003	0.000	0.000	0.000	0.000
121	E	190	ALA	0	0.020	0.017	28.858	0.000	0.000	0.000	0.000	0.000	0.000
122	E	191	SER	0	-0.063	-0.048	30.829	0.001	0.001	0.000	0.000	0.000	0.000
123	E	192	ILE	0	-0.047	-0.024	30.025	0.003	0.003	0.000	0.000	0.000	0.000
124	E	193	HIS	0	-0.031	0.002	27.467	0.004	0.004	0.000	0.000	0.000	0.000
125	E	194	GLY	0	0.008	-0.005	32.478	0.001	0.001	0.000	0.000	0.000	0.000
126	E	195	TYR	0	-0.022	0.006	27.637	0.000	0.000	0.000	0.000	0.000	0.000
127	E	196	LEU	0	0.013	-0.007	33.571	-0.002	-0.002	0.000	0.000	0.000	0.000
128	E	197	GLY	0	0.014	0.006	35.973	0.000	0.000	0.000	0.000	0.000	0.000
129	E	198	ILE	0	0.019	0.012	28.874	-0.001	-0.001	0.000	0.000	0.000	0.000
130	E	199	VAL	0	-0.017	-0.007	32.832	0.000	0.000	0.000	0.000	0.000	0.000
131	E	200	GLU	-1	-0.785	-0.883	34.834	-0.030	-0.030	0.000	0.000	0.000	0.000
132	E	201	LEU	0	-0.009	0.012	31.583	0.000	0.000	0.000	0.000	0.000	0.000
133	E	202	LEU	0	0.046	0.012	29.088	-0.001	-0.001	0.000	0.000	0.000	0.000
134	E	203	VAL	0	-0.006	0.002	33.067	0.001	0.001	0.000	0.000	0.000	0.000
135	E	204	SER	0	-0.106	-0.056	36.123	0.000	0.000	0.000	0.000	0.000	0.000
136	E	205	LEU	0	-0.002	-0.005	30.823	-0.001	-0.001	0.000	0.000	0.000	0.000
137	E	206	GLY	0	-0.032	-0.005	33.683	-0.002	-0.002	0.000	0.000	0.000	0.000
138	E	207	ALA	0	-0.050	-0.021	32.720	0.002	0.002	0.000	0.000	0.000	0.000
139	E	208	ASP	-1	-0.830	-0.914	34.397	-0.017	-0.017	0.000	0.000	0.000	0.000
140	E	209	VAL	0	0.043	0.014	36.729	0.001	0.001	0.000	0.000	0.000	0.000
141	E	210	ASN	0	-0.102	-0.062	38.800	0.003	0.003	0.000	0.000	0.000	0.000
142	E	211	ALA	0	0.012	0.010	34.598	0.002	0.002	0.000	0.000	0.000	0.000
143	E	212	GLN	0	-0.083	-0.048	36.589	0.000	0.000	0.000	0.000	0.000	0.000
144	E	213	GLU	-1	-0.753	-0.883	32.924	0.006	0.006	0.000	0.000	0.000	0.000
145	E	214	PRO	0	0.004	0.001	30.343	0.002	0.002	0.000	0.000	0.000	0.000
146	E	215	CYS	0	-0.026	0.008	32.188	0.003	0.003	0.000	0.000	0.000	0.000
147	E	216	ASN	0	-0.064	-0.043	34.800	0.000	0.000	0.000	0.000	0.000	0.000
148	E	217	GLY	0	0.095	0.055	37.111	-0.001	-0.001	0.000	0.000	0.000	0.000
149	E	218	ARG	1	0.756	0.865	37.011	-0.006	-0.006	0.000	0.000	0.000	0.000
150	E	219	THR	0	0.038	0.004	37.099	-0.002	-0.002	0.000	0.000	0.000	0.000
151	E	220	ALA	0	0.064	0.021	36.621	0.001	0.001	0.000	0.000	0.000	0.000
152	E	221	LEU	0	0.044	0.019	37.766	0.000	0.000	0.000	0.000	0.000	0.000
153	E	222	HIS	0	-0.019	0.008	40.038	0.000	0.000	0.000	0.000	0.000	0.000
154	E	223	LEU	0	0.015	0.008	34.040	0.002	0.002	0.000	0.000	0.000	0.000
155	E	224	ALA	0	0.022	0.017	38.132	0.001	0.001	0.000	0.000	0.000	0.000
156	E	225	VAL	0	-0.005	0.004	39.937	0.000	0.000	0.000	0.000	0.000	0.000
157	E	226	ASP	-1	-0.832	-0.863	38.924	0.004	0.004	0.000	0.000	0.000	0.000
158	E	227	LEU	0	-0.009	0.001	34.950	0.001	0.001	0.000	0.000	0.000	0.000
159	E	228	GLN	0	-0.063	-0.045	39.076	-0.001	-0.001	0.000	0.000	0.000	0.000
160	E	229	ASN	0	0.050	0.029	37.754	-0.001	-0.001	0.000	0.000	0.000	0.000
161	E	230	PRO	0	0.019	0.007	41.658	-0.001	-0.001	0.000	0.000	0.000	0.000
162	E	231	ASP	-1	-0.860	-0.923	42.223	-0.018	-0.018	0.000	0.000	0.000	0.000
163	E	232	LEU	0	0.025	0.017	37.074	-0.001	-0.001	0.000	0.000	0.000	0.000
164	E	233	VAL	0	-0.001	-0.005	40.845	0.000	0.000	0.000	0.000	0.000	0.000
165	E	234	SER	0	-0.045	-0.036	43.706	0.000	0.000	0.000	0.000	0.000	0.000
166	E	235	LEU	0	-0.024	0.000	38.635	0.000	0.000	0.000	0.000	0.000	0.000
167	E	236	LEU	0	0.031	0.005	38.320	-0.001	-0.001	0.000	0.000	0.000	0.000
168	E	237	LEU	0	-0.013	-0.003	42.380	0.000	0.000	0.000	0.000	0.000	0.000
169	E	238	LYS	1	0.765	0.871	43.008	0.027	0.027	0.000	0.000	0.000	0.000
170	E	239	CYS	0	-0.075	-0.038	41.418	-0.002	-0.002	0.000	0.000	0.000	0.000
171	E	240	GLY	0	-0.009	0.003	43.640	0.000	0.000	0.000	0.000	0.000	0.000
172	E	241	ALA	0	-0.044	-0.024	42.478	0.001	0.001	0.000	0.000	0.000	0.000
173	E	242	ASP	-1	-0.799	-0.897	44.202	-0.007	-0.007	0.000	0.000	0.000	0.000
174	E	243	VAL	0	-0.009	-0.012	45.783	0.001	0.001	0.000	0.000	0.000	0.000
175	E	244	ASN	0	-0.016	-0.004	47.762	0.002	0.002	0.000	0.000	0.000	0.000
176	E	245	ARG	1	0.869	0.946	41.931	0.010	0.010	0.000	0.000	0.000	0.000
177	E	246	VAL	0	-0.022	-0.019	45.266	0.000	0.000	0.000	0.000	0.000	0.000
178	E	247	THR	0	0.017	0.008	41.483	0.000	0.000	0.000	0.000	0.000	0.000
179	E	248	TYR	0	-0.055	-0.052	36.205	-0.001	-0.001	0.000	0.000	0.000	0.000
180	E	249	GLN	0	-0.047	-0.013	42.855	0.000	0.000	0.000	0.000	0.000	0.000
181	E	250	GLY	0	-0.006	0.009	45.564	0.000	0.000	0.000	0.000	0.000	0.000
182	E	251	TYR	0	-0.032	-0.010	45.798	0.000	0.000	0.000	0.000	0.000	0.000
183	E	252	SER	0	0.089	0.036	45.699	-0.001	-0.001	0.000	0.000	0.000	0.000
184	E	253	PRO	0	0.004	-0.013	44.046	0.001	0.001	0.000	0.000	0.000	0.000
185	E	254	TYR	0	0.049	0.032	45.814	0.000	0.000	0.000	0.000	0.000	0.000
186	E	255	GLN	0	0.006	0.018	48.957	0.000	0.000	0.000	0.000	0.000	0.000
187	E	256	LEU	0	-0.014	-0.005	42.403	0.001	0.001	0.000	0.000	0.000	0.000
188	E	257	THR	0	-0.051	-0.039	46.275	0.000	0.000	0.000	0.000	0.000	0.000
189	E	258	TRP	0	-0.053	-0.033	48.534	0.000	0.000	0.000	0.000	0.000	0.000
190	E	259	GLY	0	0.013	0.010	49.430	0.001	0.001	0.000	0.000	0.000	0.000
191	E	260	ARG	1	0.782	0.872	41.367	-0.001	-0.001	0.000	0.000	0.000	0.000
192	E	261	PRO	0	0.013	0.010	46.470	0.000	0.000	0.000	0.000	0.000	0.000
193	E	262	SER	0	0.003	0.006	46.846	-0.001	-0.001	0.000	0.000	0.000	0.000
194	E	263	THR	0	0.052	0.010	48.930	0.000	0.000	0.000	0.000	0.000	0.000
195	E	264	ARG	1	0.951	0.987	48.110	0.012	0.012	0.000	0.000	0.000	0.000
196	E	265	ILE	0	0.040	0.025	44.549	0.000	0.000	0.000	0.000	0.000	0.000
197	E	266	GLN	0	-0.011	-0.011	48.795	0.000	0.000	0.000	0.000	0.000	0.000
198	E	267	GLN	0	-0.046	-0.037	51.677	0.000	0.000	0.000	0.000	0.000	0.000
199	E	268	GLN	0	-0.075	-0.053	46.599	0.000	0.000	0.000	0.000	0.000	0.000
200	E	269	LEU	0	0.033	0.024	46.525	-0.001	-0.001	0.000	0.000	0.000	0.000
201	E	270	GLY	0	-0.003	0.021	50.953	0.001	0.001	0.000	0.000	0.000	0.000
202	E	271	GLN	0	-0.109	-0.068	52.035	-0.001	-0.001	0.000	0.000	0.000	0.000
203	E	272	LEU	0	-0.033	-0.007	50.125	-0.001	-0.001	0.000	0.000	0.000	0.000
204	E	273	THR	0	0.012	-0.006	53.013	0.001	0.001	0.000	0.000	0.000	0.000
205	E	274	LEU	0	0.039	0.010	55.208	0.000	0.000	0.000	0.000	0.000	0.000
206	E	275	GLU	-1	-0.936	-0.968	55.095	-0.001	-0.001	0.000	0.000	0.000	0.000
207	E	276	ASN	0	-0.032	-0.020	51.392	0.001	0.001	0.000	0.000	0.000	0.000
208	E	277	LEU	0	0.012	0.039	52.134	0.000	0.000	0.000	0.000	0.000	0.000
209	E	278	GLN	0	0.013	-0.003	53.763	0.000	0.000	0.000	0.000	0.000	0.000
210	E	279	MET	0	0.018	0.029	49.365	0.000	0.000	0.000	0.000	0.000	0.000
211	E	280	LEU	0	0.009	0.000	53.064	0.000	0.000	0.000	0.000	0.000	0.000
212	E	281	PRO	0	-0.018	-0.001	55.597	0.001	0.001	0.000	0.000	0.000	0.000

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