FMO DATABASE

FMODB ID: ZN29N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2297345.619996
FMO2-HF: Nuclear repulsion	2215375.667274
FMO2-HF: Total energy	-81969.952722
FMO2-MP2: Total energy	-82207.102426

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.
-14.889	-6.692	8.16	-5.803	-10.555	-0.047

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 : -0.042 / q_NPA : -0.027

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	-0.920	-0.942	3.841	-1.840	0.888	-0.032	-1.448	-1.248	-0.004
4	E	73	ASP	-1	-0.908	-0.929	6.300	1.217	1.217	0.000	0.000	0.000	0.000
5	E	74	GLY	0	0.018	-0.017	3.044	-0.882	-0.284	0.322	-0.386	-0.534	0.003
6	E	75	ASP	-1	-0.844	-0.927	2.550	-7.184	-5.165	1.219	-1.458	-1.781	-0.019
7	E	76	SER	0	-0.035	-0.043	2.048	-4.092	-2.737	5.309	-3.403	-3.261	-0.014
8	E	77	PHE	0	0.036	-0.002	2.756	1.711	0.314	0.072	2.055	-0.730	-0.002
9	E	78	LEU	0	0.028	0.007	4.851	-0.033	0.044	-0.001	-0.007	-0.068	0.000
10	E	79	HIS	0	0.005	0.042	6.157	-0.132	-0.132	0.000	0.000	0.000	0.000
11	E	80	LEU	0	0.055	0.021	5.575	0.219	0.219	0.000	0.000	0.000	0.000
12	E	81	ALA	0	-0.004	0.015	8.582	0.124	0.124	0.000	0.000	0.000	0.000
13	E	82	ILE	0	-0.024	-0.002	10.695	0.067	0.067	0.000	0.000	0.000	0.000
14	E	83	ILE	0	-0.001	-0.001	9.030	0.054	0.054	0.000	0.000	0.000	0.000
15	E	84	HIS	0	-0.105	-0.060	10.876	0.093	0.093	0.000	0.000	0.000	0.000
16	E	85	GLU	-1	-0.949	-0.962	14.654	-0.112	-0.112	0.000	0.000	0.000	0.000
17	E	86	GLU	-1	-0.904	-0.932	13.901	-0.158	-0.158	0.000	0.000	0.000	0.000
18	E	87	LYS	1	0.862	0.917	14.912	0.126	0.126	0.000	0.000	0.000	0.000
19	E	88	ALA	0	-0.010	-0.004	16.577	-0.007	-0.007	0.000	0.000	0.000	0.000
20	E	89	LEU	0	0.023	0.017	11.668	0.000	0.000	0.000	0.000	0.000	0.000
21	E	90	THR	0	0.046	0.004	11.961	-0.025	-0.025	0.000	0.000	0.000	0.000
22	E	91	MET	0	-0.039	-0.018	13.046	-0.009	-0.009	0.000	0.000	0.000	0.000
23	E	92	GLU	-1	-0.854	-0.904	14.630	-0.151	-0.151	0.000	0.000	0.000	0.000
24	E	93	VAL	0	0.014	0.009	8.186	0.001	0.001	0.000	0.000	0.000	0.000
25	E	94	ILE	0	-0.007	-0.012	11.442	-0.002	-0.002	0.000	0.000	0.000	0.000
26	E	95	ARG	1	0.788	0.889	12.824	0.150	0.150	0.000	0.000	0.000	0.000
27	E	96	GLN	0	-0.072	-0.060	11.750	-0.002	-0.002	0.000	0.000	0.000	0.000
28	E	97	VAL	0	-0.051	0.004	8.506	0.008	0.008	0.000	0.000	0.000	0.000
29	E	98	LYS	1	0.961	0.956	11.381	0.122	0.122	0.000	0.000	0.000	0.000
30	E	99	GLY	0	0.007	0.021	14.298	0.001	0.001	0.000	0.000	0.000	0.000
31	E	100	ASP	-1	-0.874	-0.946	9.015	-0.357	-0.357	0.000	0.000	0.000	0.000
32	E	101	LEU	0	0.025	0.007	10.279	-0.055	-0.055	0.000	0.000	0.000	0.000
33	E	102	ALA	0	-0.039	-0.009	8.533	-0.062	-0.062	0.000	0.000	0.000	0.000
34	E	103	PHE	0	-0.004	-0.006	2.438	-0.852	-0.381	0.654	-0.226	-0.900	0.000
35	E	104	LEU	0	-0.006	-0.004	6.704	-0.086	-0.086	0.000	0.000	0.000	0.000
36	E	105	ASN	0	-0.025	-0.014	9.423	0.029	0.029	0.000	0.000	0.000	0.000
37	E	106	PHE	0	-0.013	0.003	3.098	-2.569	-0.223	0.617	-0.930	-2.033	-0.011
38	E	107	GLN	0	0.008	-0.021	7.136	0.038	0.038	0.000	0.000	0.000	0.000
39	E	108	ASN	0	-0.009	-0.012	5.367	-0.085	-0.085	0.000	0.000	0.000	0.000
40	E	109	ASN	0	0.031	0.012	6.308	0.283	0.283	0.000	0.000	0.000	0.000
41	E	110	LEU	0	-0.062	-0.005	8.135	-0.036	-0.036	0.000	0.000	0.000	0.000
42	E	111	GLN	0	-0.030	-0.047	9.743	-0.111	-0.111	0.000	0.000	0.000	0.000
43	E	112	GLN	0	0.042	0.033	10.069	-0.042	-0.042	0.000	0.000	0.000	0.000
44	E	113	THR	0	0.030	-0.003	9.240	-0.139	-0.139	0.000	0.000	0.000	0.000
45	E	114	PRO	0	0.020	0.001	8.443	0.058	0.058	0.000	0.000	0.000	0.000
46	E	115	LEU	0	0.057	0.021	10.996	0.062	0.062	0.000	0.000	0.000	0.000
47	E	116	HIS	0	-0.017	0.014	13.231	-0.008	-0.008	0.000	0.000	0.000	0.000
48	E	117	LEU	0	0.023	0.018	9.190	0.033	0.033	0.000	0.000	0.000	0.000
49	E	118	ALA	0	0.002	0.016	13.727	0.034	0.034	0.000	0.000	0.000	0.000
50	E	119	VAL	0	-0.028	-0.018	16.148	0.025	0.025	0.000	0.000	0.000	0.000
51	E	120	ILE	0	-0.046	-0.014	14.763	0.020	0.020	0.000	0.000	0.000	0.000
52	E	121	THR	0	-0.051	-0.036	15.488	0.015	0.015	0.000	0.000	0.000	0.000
53	E	122	ASN	0	-0.014	-0.026	18.444	0.005	0.005	0.000	0.000	0.000	0.000
54	E	123	GLN	0	0.005	-0.008	16.091	0.011	0.011	0.000	0.000	0.000	0.000
55	E	124	PRO	0	0.016	-0.001	19.473	-0.014	-0.014	0.000	0.000	0.000	0.000
56	E	125	GLU	-1	-0.747	-0.873	20.286	-0.150	-0.150	0.000	0.000	0.000	0.000
57	E	126	ILE	0	0.040	0.021	14.741	-0.007	-0.007	0.000	0.000	0.000	0.000
58	E	127	ALA	0	0.011	0.007	16.559	-0.022	-0.022	0.000	0.000	0.000	0.000
59	E	128	GLU	-1	-0.960	-0.993	18.112	-0.115	-0.115	0.000	0.000	0.000	0.000
60	E	129	ALA	0	-0.036	-0.011	17.208	0.003	0.003	0.000	0.000	0.000	0.000
61	E	130	LEU	0	-0.015	-0.005	11.876	-0.005	-0.005	0.000	0.000	0.000	0.000
62	E	131	LEU	0	0.012	-0.009	15.588	-0.002	-0.002	0.000	0.000	0.000	0.000
63	E	132	GLY	0	-0.005	0.021	18.444	0.008	0.008	0.000	0.000	0.000	0.000
64	E	133	ALA	0	-0.128	-0.077	14.953	0.009	0.009	0.000	0.000	0.000	0.000
65	E	134	GLY	0	-0.024	-0.024	16.026	-0.008	-0.008	0.000	0.000	0.000	0.000
66	E	135	CYS	0	-0.044	-0.005	13.576	0.001	0.001	0.000	0.000	0.000	0.000
67	E	136	ASP	-1	-0.901	-0.960	14.595	-0.134	-0.134	0.000	0.000	0.000	0.000
68	E	137	PRO	0	-0.031	-0.028	16.464	-0.009	-0.009	0.000	0.000	0.000	0.000
69	E	138	GLU	-1	-0.890	-0.947	19.083	-0.071	-0.071	0.000	0.000	0.000	0.000
70	E	139	LEU	0	-0.023	0.016	12.763	0.017	0.017	0.000	0.000	0.000	0.000
71	E	140	ARG	1	0.794	0.872	16.502	0.043	0.043	0.000	0.000	0.000	0.000
72	E	141	ASP	-1	-0.729	-0.857	14.240	-0.054	-0.054	0.000	0.000	0.000	0.000
73	E	142	PHE	0	-0.002	-0.008	13.973	0.026	0.026	0.000	0.000	0.000	0.000
74	E	143	ARG	1	0.755	0.860	15.687	0.042	0.042	0.000	0.000	0.000	0.000
75	E	144	GLY	0	-0.026	-0.039	18.287	0.000	0.000	0.000	0.000	0.000	0.000
76	E	145	ASN	0	0.022	0.010	18.970	-0.002	-0.002	0.000	0.000	0.000	0.000
77	E	146	THR	0	0.038	0.024	18.225	-0.017	-0.017	0.000	0.000	0.000	0.000
78	E	147	PRO	0	0.058	0.010	16.615	0.014	0.014	0.000	0.000	0.000	0.000
79	E	148	LEU	0	0.065	0.043	19.284	0.009	0.009	0.000	0.000	0.000	0.000
80	E	149	HIS	0	0.009	0.025	22.063	0.000	0.000	0.000	0.000	0.000	0.000
81	E	150	LEU	0	0.007	0.007	17.119	0.008	0.008	0.000	0.000	0.000	0.000
82	E	151	ALA	0	0.026	0.008	21.636	0.006	0.006	0.000	0.000	0.000	0.000
83	E	152	CYS	0	-0.114	-0.060	23.694	0.007	0.007	0.000	0.000	0.000	0.000
84	E	153	GLU	-1	-0.871	-0.910	22.394	-0.028	-0.028	0.000	0.000	0.000	0.000
85	E	154	GLN	0	0.003	-0.011	20.502	0.003	0.003	0.000	0.000	0.000	0.000
86	E	155	GLY	0	-0.011	0.003	25.335	0.002	0.002	0.000	0.000	0.000	0.000
87	E	156	CYM	-1	-0.835	-0.792	24.876	-0.091	-0.091	0.000	0.000	0.000	0.000
88	E	157	LEU	0	0.024	-0.013	26.901	-0.003	-0.003	0.000	0.000	0.000	0.000
89	E	158	ALA	0	-0.006	0.004	26.706	0.000	0.000	0.000	0.000	0.000	0.000
90	E	159	SER	0	0.011	-0.097	22.851	-0.008	-0.008	0.000	0.000	0.000	0.000
91	E	160	VAL	0	-0.019	-0.004	24.584	-0.004	-0.004	0.000	0.000	0.000	0.000
92	E	161	GLY	0	0.016	0.031	26.770	0.000	0.000	0.000	0.000	0.000	0.000
93	E	162	VAL	0	0.046	0.031	22.248	0.000	0.000	0.000	0.000	0.000	0.000
94	E	163	LEU	0	-0.030	-0.025	20.058	-0.004	-0.004	0.000	0.000	0.000	0.000
95	E	164	THR	0	-0.090	-0.057	24.009	0.004	0.004	0.000	0.000	0.000	0.000
96	E	165	GLN	0	-0.064	-0.027	27.380	0.002	0.002	0.000	0.000	0.000	0.000
97	E	166	SER	0	0.018	0.005	23.738	0.002	0.002	0.000	0.000	0.000	0.000
98	E	167	CYS	0	0.013	0.033	22.887	0.002	0.002	0.000	0.000	0.000	0.000
99	E	168	THR	0	-0.005	-0.016	25.001	0.005	0.005	0.000	0.000	0.000	0.000
100	E	169	THR	0	-0.049	-0.013	25.204	0.003	0.003	0.000	0.000	0.000	0.000
101	E	170	PRO	0	0.017	0.005	27.970	0.000	0.000	0.000	0.000	0.000	0.000
102	E	171	HIS	1	0.874	0.890	23.193	0.098	0.098	0.000	0.000	0.000	0.000
103	E	172	LEU	0	0.062	0.047	26.500	0.000	0.000	0.000	0.000	0.000	0.000
104	E	173	HIS	0	0.020	0.001	28.005	0.005	0.005	0.000	0.000	0.000	0.000
105	E	174	SER	0	0.009	-0.002	26.303	0.007	0.007	0.000	0.000	0.000	0.000
106	E	175	ILE	0	0.049	0.029	23.196	0.005	0.005	0.000	0.000	0.000	0.000
107	E	176	LEU	0	-0.063	-0.039	26.068	0.005	0.005	0.000	0.000	0.000	0.000
108	E	177	LYS	1	0.892	0.955	29.147	0.036	0.036	0.000	0.000	0.000	0.000
109	E	178	ALA	0	-0.044	0.002	25.220	0.006	0.006	0.000	0.000	0.000	0.000
110	E	179	THR	0	-0.008	0.002	27.181	-0.001	-0.001	0.000	0.000	0.000	0.000
111	E	180	ASN	0	0.050	0.021	22.649	0.005	0.005	0.000	0.000	0.000	0.000
112	E	181	TYR	0	0.010	0.007	18.111	-0.002	-0.002	0.000	0.000	0.000	0.000
113	E	182	ASN	0	-0.036	-0.003	23.649	0.013	0.013	0.000	0.000	0.000	0.000
114	E	183	GLY	0	-0.040	-0.025	26.994	-0.001	-0.001	0.000	0.000	0.000	0.000
115	E	184	HIS	0	-0.043	-0.032	27.130	0.001	0.001	0.000	0.000	0.000	0.000
116	E	185	THR	0	0.063	0.031	27.142	-0.005	-0.005	0.000	0.000	0.000	0.000
117	E	186	CYS	0	0.028	0.016	26.605	-0.001	-0.001	0.000	0.000	0.000	0.000
118	E	187	LEU	0	0.051	0.033	28.431	0.001	0.001	0.000	0.000	0.000	0.000
119	E	188	HIS	0	0.003	0.012	30.665	0.001	0.001	0.000	0.000	0.000	0.000
120	E	189	LEU	0	0.038	0.026	24.995	0.003	0.003	0.000	0.000	0.000	0.000
121	E	190	ALA	0	-0.013	-0.004	29.181	0.001	0.001	0.000	0.000	0.000	0.000
122	E	191	SER	0	-0.079	-0.064	31.073	0.002	0.002	0.000	0.000	0.000	0.000
123	E	192	ILE	0	-0.043	-0.009	30.466	0.002	0.002	0.000	0.000	0.000	0.000
124	E	193	HIS	0	-0.031	0.003	27.623	0.004	0.004	0.000	0.000	0.000	0.000
125	E	194	GLY	0	0.022	-0.009	32.434	0.000	0.000	0.000	0.000	0.000	0.000
126	E	195	TYR	0	-0.006	0.012	28.266	0.001	0.001	0.000	0.000	0.000	0.000
127	E	196	LEU	0	0.034	0.007	34.025	-0.002	-0.002	0.000	0.000	0.000	0.000
128	E	197	GLY	0	0.004	0.009	36.160	0.000	0.000	0.000	0.000	0.000	0.000
129	E	198	ILE	0	0.040	0.021	29.209	-0.001	-0.001	0.000	0.000	0.000	0.000
130	E	199	VAL	0	-0.027	-0.008	33.155	-0.001	-0.001	0.000	0.000	0.000	0.000
131	E	200	GLU	-1	-0.774	-0.885	35.098	-0.029	-0.029	0.000	0.000	0.000	0.000
132	E	201	LEU	0	-0.027	0.001	31.890	0.000	0.000	0.000	0.000	0.000	0.000
133	E	202	LEU	0	0.042	-0.002	29.428	-0.001	-0.001	0.000	0.000	0.000	0.000
134	E	203	VAL	0	-0.010	0.003	33.501	0.000	0.000	0.000	0.000	0.000	0.000
135	E	204	SER	0	-0.120	-0.044	36.729	0.000	0.000	0.000	0.000	0.000	0.000
136	E	205	LEU	0	0.014	-0.010	30.978	-0.001	-0.001	0.000	0.000	0.000	0.000
137	E	206	GLY	0	-0.043	-0.007	34.254	-0.002	-0.002	0.000	0.000	0.000	0.000
138	E	207	ALA	0	-0.044	-0.011	32.795	0.001	0.001	0.000	0.000	0.000	0.000
139	E	208	ASP	-1	-0.834	-0.925	34.466	-0.020	-0.020	0.000	0.000	0.000	0.000
140	E	209	VAL	0	0.018	0.007	37.065	0.001	0.001	0.000	0.000	0.000	0.000
141	E	210	ASN	0	-0.095	-0.046	38.937	0.003	0.003	0.000	0.000	0.000	0.000
142	E	211	ALA	0	-0.005	-0.002	34.891	0.002	0.002	0.000	0.000	0.000	0.000
143	E	212	GLN	0	-0.083	-0.064	36.971	0.000	0.000	0.000	0.000	0.000	0.000
144	E	213	GLU	-1	-0.784	-0.891	32.930	0.001	0.001	0.000	0.000	0.000	0.000
145	E	214	PRO	0	0.003	-0.005	30.825	0.002	0.002	0.000	0.000	0.000	0.000
146	E	215	CYS	0	-0.003	0.015	32.196	0.003	0.003	0.000	0.000	0.000	0.000
147	E	216	ASN	0	-0.056	-0.026	34.759	0.001	0.001	0.000	0.000	0.000	0.000
148	E	217	GLY	0	0.098	0.050	37.113	0.000	0.000	0.000	0.000	0.000	0.000
149	E	218	ARG	1	0.781	0.889	37.275	-0.003	-0.003	0.000	0.000	0.000	0.000
150	E	219	THR	0	0.055	0.018	37.407	-0.002	-0.002	0.000	0.000	0.000	0.000
151	E	220	ALA	0	0.064	0.013	36.641	0.001	0.001	0.000	0.000	0.000	0.000
152	E	221	LEU	0	0.063	0.025	37.870	0.001	0.001	0.000	0.000	0.000	0.000
153	E	222	HIS	0	-0.011	0.017	40.230	0.000	0.000	0.000	0.000	0.000	0.000
154	E	223	LEU	0	0.028	0.015	34.322	0.001	0.001	0.000	0.000	0.000	0.000
155	E	224	ALA	0	0.044	0.024	38.429	0.001	0.001	0.000	0.000	0.000	0.000
156	E	225	VAL	0	-0.020	-0.002	40.365	0.001	0.001	0.000	0.000	0.000	0.000
157	E	226	ASP	-1	-0.865	-0.903	38.782	0.003	0.003	0.000	0.000	0.000	0.000
158	E	227	LEU	0	-0.024	-0.004	35.385	0.002	0.002	0.000	0.000	0.000	0.000
159	E	228	GLN	0	-0.071	-0.053	39.497	0.000	0.000	0.000	0.000	0.000	0.000
160	E	229	ASN	0	0.045	0.027	38.233	-0.001	-0.001	0.000	0.000	0.000	0.000
161	E	230	PRO	0	0.025	0.003	42.127	-0.001	-0.001	0.000	0.000	0.000	0.000
162	E	231	ASP	-1	-0.862	-0.918	42.287	-0.016	-0.016	0.000	0.000	0.000	0.000
163	E	232	LEU	0	0.018	0.007	37.395	-0.001	-0.001	0.000	0.000	0.000	0.000
164	E	233	VAL	0	-0.013	-0.011	41.087	-0.001	-0.001	0.000	0.000	0.000	0.000
165	E	234	SER	0	-0.025	-0.023	43.957	0.000	0.000	0.000	0.000	0.000	0.000
166	E	235	LEU	0	-0.013	0.000	38.948	0.000	0.000	0.000	0.000	0.000	0.000
167	E	236	LEU	0	0.045	0.018	38.514	-0.001	-0.001	0.000	0.000	0.000	0.000
168	E	237	LEU	0	-0.019	-0.007	42.519	0.000	0.000	0.000	0.000	0.000	0.000
169	E	238	LYS	1	0.746	0.868	43.383	0.026	0.026	0.000	0.000	0.000	0.000
170	E	239	CYS	0	-0.084	-0.047	41.752	-0.001	-0.001	0.000	0.000	0.000	0.000
171	E	240	GLY	0	0.008	0.013	43.490	-0.001	-0.001	0.000	0.000	0.000	0.000
172	E	241	ALA	0	-0.060	-0.024	42.670	0.001	0.001	0.000	0.000	0.000	0.000
173	E	242	ASP	-1	-0.793	-0.906	44.285	-0.009	-0.009	0.000	0.000	0.000	0.000
174	E	243	VAL	0	-0.032	-0.021	45.919	0.001	0.001	0.000	0.000	0.000	0.000
175	E	244	ASN	0	0.006	0.003	47.915	0.002	0.002	0.000	0.000	0.000	0.000
176	E	245	ARG	1	0.918	0.983	41.884	0.013	0.013	0.000	0.000	0.000	0.000
177	E	246	VAL	0	-0.028	-0.032	45.692	0.000	0.000	0.000	0.000	0.000	0.000
178	E	247	THR	0	-0.023	-0.010	41.954	0.000	0.000	0.000	0.000	0.000	0.000
179	E	248	TYR	0	-0.014	-0.035	36.512	-0.001	-0.001	0.000	0.000	0.000	0.000
180	E	249	GLN	0	-0.100	-0.048	43.067	0.000	0.000	0.000	0.000	0.000	0.000
181	E	250	GLY	0	0.015	0.016	45.577	0.000	0.000	0.000	0.000	0.000	0.000
182	E	251	TYR	0	-0.022	0.004	45.829	0.000	0.000	0.000	0.000	0.000	0.000
183	E	252	SER	0	0.071	0.042	46.041	-0.001	-0.001	0.000	0.000	0.000	0.000
184	E	253	PRO	0	0.036	-0.005	44.362	0.001	0.001	0.000	0.000	0.000	0.000
185	E	254	TYR	0	0.049	0.031	46.062	0.000	0.000	0.000	0.000	0.000	0.000
186	E	255	GLN	0	-0.001	0.016	49.181	0.000	0.000	0.000	0.000	0.000	0.000
187	E	256	LEU	0	-0.033	-0.008	42.705	0.001	0.001	0.000	0.000	0.000	0.000
188	E	257	THR	0	-0.047	-0.040	46.559	0.000	0.000	0.000	0.000	0.000	0.000
189	E	258	TRP	0	-0.036	-0.022	48.594	0.000	0.000	0.000	0.000	0.000	0.000
190	E	259	GLY	0	0.011	0.011	49.169	0.001	0.001	0.000	0.000	0.000	0.000
191	E	260	ARG	1	0.764	0.872	41.471	-0.001	-0.001	0.000	0.000	0.000	0.000
192	E	261	PRO	0	0.006	-0.003	46.552	0.000	0.000	0.000	0.000	0.000	0.000
193	E	262	SER	0	-0.026	-0.010	47.426	0.000	0.000	0.000	0.000	0.000	0.000
194	E	263	THR	0	0.087	0.038	49.450	0.000	0.000	0.000	0.000	0.000	0.000
195	E	264	ARG	1	0.954	0.985	48.689	0.010	0.010	0.000	0.000	0.000	0.000
196	E	265	ILE	0	0.034	0.018	44.971	0.000	0.000	0.000	0.000	0.000	0.000
197	E	266	GLN	0	-0.003	-0.007	49.156	0.000	0.000	0.000	0.000	0.000	0.000
198	E	267	GLN	0	-0.066	-0.037	51.885	0.000	0.000	0.000	0.000	0.000	0.000
199	E	268	GLN	0	-0.083	-0.061	47.066	0.001	0.001	0.000	0.000	0.000	0.000
200	E	269	LEU	0	0.059	0.028	46.916	-0.001	-0.001	0.000	0.000	0.000	0.000
201	E	270	GLY	0	0.002	0.044	51.315	0.000	0.000	0.000	0.000	0.000	0.000
202	E	271	GLN	0	-0.129	-0.076	52.572	0.000	0.000	0.000	0.000	0.000	0.000
203	E	272	LEU	0	-0.014	-0.007	50.046	-0.001	-0.001	0.000	0.000	0.000	0.000
204	E	273	THR	0	0.017	-0.002	53.470	0.001	0.001	0.000	0.000	0.000	0.000
205	E	274	LEU	0	0.061	0.010	55.465	0.000	0.000	0.000	0.000	0.000	0.000
206	E	275	GLU	-1	-1.004	-0.990	55.356	-0.002	-0.002	0.000	0.000	0.000	0.000
207	E	276	ASN	0	-0.031	-0.021	51.765	0.001	0.001	0.000	0.000	0.000	0.000
208	E	277	LEU	0	0.015	0.035	52.421	0.000	0.000	0.000	0.000	0.000	0.000
209	E	278	GLN	0	0.010	-0.007	53.809	0.000	0.000	0.000	0.000	0.000	0.000
210	E	279	MET	0	0.006	0.026	49.408	0.000	0.000	0.000	0.000	0.000	0.000
211	E	280	LEU	0	0.027	0.012	53.040	0.000	0.000	0.000	0.000	0.000	0.000
212	E	281	PRO	0	-0.017	-0.004	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)