FMO DATABASE

FMODB ID: Z6J8N

Calculation Name: 5LDE-A-Xray372

Preferred Name: NF-kappa-B essential modulator

Target Type: SINGLE PROTEIN

Ligand Name: l-isovaline

ligand 3-letter code: 6ZS

PDB ID: 5LDE

Chain ID: A

ChEMBL ID: CHEMBL4967

UniProt ID: Q9Y6K9

Base Structure: X-ray

Registration Date: 2023-09-20

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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2588014.718198
FMO2-HF: Nuclear repulsion	2496536.265546
FMO2-HF: Total energy	-91478.452652
FMO2-MP2: Total energy	-91743.366224

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:2:GLN)

Summations of interaction energy for fragment #1(A:2: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.
-2.45	-0.117	-0.025	-1.012	-1.297	0.005

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.007

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	4	LYS	1	0.940	0.978	3.838	-1.949	0.095	-0.022	-0.979	-1.043	0.005
4	A	5	LEU	0	0.041	0.014	5.870	-0.209	-0.209	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.060	-0.032	9.617	0.174	0.174	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.018	-0.002	12.402	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.012	0.006	15.535	0.066	0.066	0.000	0.000	0.000	0.000
8	A	20	ALA	0	0.014	0.010	4.625	-0.131	-0.065	-0.001	-0.005	-0.060	0.000
9	A	21	VAL	0	-0.045	-0.035	4.879	0.005	0.087	-0.001	-0.001	-0.080	0.000
10	A	22	ASP	-1	-0.832	-0.904	7.178	-0.991	-0.991	0.000	0.000	0.000	0.000
11	A	23	ALA	0	0.062	0.020	7.442	-0.200	-0.200	0.000	0.000	0.000	0.000
12	A	24	ALA	0	0.044	0.028	8.259	0.085	0.085	0.000	0.000	0.000	0.000
13	A	25	THR	0	-0.069	-0.054	9.103	0.140	0.140	0.000	0.000	0.000	0.000
14	A	26	ALA	0	-0.028	-0.024	6.341	0.079	0.079	0.000	0.000	0.000	0.000
15	A	27	GLU	-1	-0.791	-0.868	8.362	-0.476	-0.476	0.000	0.000	0.000	0.000
16	A	28	LYS	1	0.900	0.952	11.616	0.723	0.723	0.000	0.000	0.000	0.000
17	A	29	VAL	0	-0.061	-0.037	9.441	0.103	0.103	0.000	0.000	0.000	0.000
18	A	30	PHE	0	0.010	0.003	6.074	0.104	0.104	0.000	0.000	0.000	0.000
19	A	31	LYS	1	0.871	0.938	12.061	0.562	0.562	0.000	0.000	0.000	0.000
20	A	32	GLN	0	-0.022	-0.008	15.194	0.023	0.023	0.000	0.000	0.000	0.000
21	A	33	TYR	0	-0.050	-0.024	13.414	0.019	0.019	0.000	0.000	0.000	0.000
22	A	34	ALA	0	-0.005	0.008	15.414	0.040	0.040	0.000	0.000	0.000	0.000
23	A	35	ASN	0	0.014	0.000	17.622	0.030	0.030	0.000	0.000	0.000	0.000
24	A	36	ASP	-1	-0.923	-0.943	18.164	-0.282	-0.282	0.000	0.000	0.000	0.000
25	A	37	ASN	0	-0.028	-0.028	17.432	0.042	0.042	0.000	0.000	0.000	0.000
26	A	38	GLY	0	0.022	-0.009	20.460	0.027	0.027	0.000	0.000	0.000	0.000
27	A	39	VAL	0	-0.024	-0.022	19.253	0.011	0.011	0.000	0.000	0.000	0.000
28	A	40	ASP	-1	-0.970	-0.988	20.906	-0.252	-0.252	0.000	0.000	0.000	0.000
29	A	41	GLY	0	-0.026	0.008	20.322	0.023	0.023	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.897	-0.962	20.577	-0.201	-0.201	0.000	0.000	0.000	0.000
31	A	43	TRP	0	0.014	0.005	13.296	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	44	THR	0	0.003	0.007	15.954	0.014	0.014	0.000	0.000	0.000	0.000
33	A	45	TYR	0	-0.056	-0.044	11.415	0.007	0.007	0.000	0.000	0.000	0.000
34	A	46	ASP	-1	-0.795	-0.863	11.531	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	47	ASP	-1	-0.878	-0.953	9.936	-1.253	-1.253	0.000	0.000	0.000	0.000
36	A	48	ALA	0	-0.019	0.002	9.364	-0.179	-0.179	0.000	0.000	0.000	0.000
37	A	49	THR	0	-0.081	-0.084	8.457	0.035	0.035	0.000	0.000	0.000	0.000
38	A	50	LYS	1	0.779	0.908	4.501	1.713	1.854	-0.001	-0.027	-0.114	0.000
39	A	51	THR	0	-0.005	-0.012	5.515	-0.101	-0.101	0.000	0.000	0.000	0.000
40	A	52	PHE	0	0.009	0.004	8.021	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	53	THR	0	-0.073	-0.036	11.070	0.106	0.106	0.000	0.000	0.000	0.000
42	A	54	VAL	0	0.059	0.052	13.911	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	55	THR	0	-0.072	-0.058	16.844	0.037	0.037	0.000	0.000	0.000	0.000
44	A	56	GLU	-1	-0.876	-0.959	20.403	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.013	0.015	23.508	0.010	0.010	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.895	-0.966	23.897	-0.098	-0.098	0.000	0.000	0.000	0.000
47	A	59	VAL	0	-0.021	-0.014	25.761	0.011	0.011	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.018	0.019	24.176	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	61	PHE	0	-0.015	0.011	27.283	0.008	0.008	0.000	0.000	0.000	0.000
50	A	62	GLN	0	-0.068	-0.028	23.091	0.018	0.018	0.000	0.000	0.000	0.000
51	A	63	GLY	0	0.098	0.027	22.360	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	64	PRO	0	-0.078	-0.053	18.495	0.017	0.017	0.000	0.000	0.000	0.000
53	A	65	LEU	0	-0.032	0.060	21.600	0.012	0.012	0.000	0.000	0.000	0.000
54	A	66	ASP	-1	-0.835	-0.957	24.667	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	67	PRO	0	-0.020	0.015	25.224	0.007	0.007	0.000	0.000	0.000	0.000
56	A	68	ASN	0	0.054	0.018	26.675	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	69	SER	0	-0.066	-0.009	27.231	0.001	0.001	0.000	0.000	0.000	0.000
58	A	101	MET	0	0.017	0.032	19.087	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	102	ALA	0	-0.054	-0.053	24.052	0.001	0.001	0.000	0.000	0.000	0.000
60	A	103	THR	0	-0.065	-0.059	26.314	0.006	0.006	0.000	0.000	0.000	0.000
61	A	104	TYR	0	-0.002	-0.010	19.705	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	105	GLU	-1	-0.791	-0.884	22.253	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	106	VAL	0	0.004	0.002	25.109	0.003	0.003	0.000	0.000	0.000	0.000
64	A	107	LEU	0	-0.005	-0.008	25.854	0.001	0.001	0.000	0.000	0.000	0.000
65	A	108	CYS	0	-0.043	-0.021	22.316	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	109	GLU	-1	-0.787	-0.893	24.417	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	110	VAL	0	-0.034	-0.019	26.735	0.003	0.003	0.000	0.000	0.000	0.000
68	A	111	ALA	0	-0.009	-0.008	25.459	0.001	0.001	0.000	0.000	0.000	0.000
69	A	112	ARG	1	0.762	0.850	21.062	0.053	0.053	0.000	0.000	0.000	0.000
70	A	113	LYS	1	0.870	0.954	25.781	0.024	0.024	0.000	0.000	0.000	0.000
71	A	114	LEU	0	-0.020	0.008	29.143	0.004	0.004	0.000	0.000	0.000	0.000
72	A	115	GLY	0	0.035	0.013	29.746	0.005	0.005	0.000	0.000	0.000	0.000
73	A	116	THR	0	-0.049	-0.068	30.227	0.000	0.000	0.000	0.000	0.000	0.000
74	A	117	ASP	-1	-0.839	-0.903	31.511	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	118	ASP	-1	-0.782	-0.883	33.636	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	119	ARG	1	0.836	0.900	26.878	0.100	0.100	0.000	0.000	0.000	0.000
77	A	120	GLU	-1	-0.740	-0.834	31.571	-0.090	-0.090	0.000	0.000	0.000	0.000
78	A	121	VAL	0	0.054	0.037	33.905	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	122	VAL	0	0.009	-0.010	31.821	0.000	0.000	0.000	0.000	0.000	0.000
80	A	123	LEU	0	-0.028	-0.030	28.376	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	124	PHE	0	-0.027	0.013	32.785	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	125	LEU	0	-0.011	-0.012	36.324	0.001	0.001	0.000	0.000	0.000	0.000
83	A	126	LEU	0	-0.052	-0.031	32.386	0.002	0.002	0.000	0.000	0.000	0.000
84	A	127	ASN	0	-0.019	-0.009	33.824	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	128	VAL	0	0.013	0.012	29.521	0.001	0.001	0.000	0.000	0.000	0.000
86	A	129	PHE	0	0.030	0.028	31.580	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	130	ILE	0	-0.044	-0.028	26.155	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	131	PRO	0	0.005	-0.004	30.359	0.005	0.005	0.000	0.000	0.000	0.000
89	A	132	GLN	0	-0.070	-0.047	30.123	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	133	PRO	0	-0.010	0.034	26.922	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	134	THR	0	0.022	-0.013	22.074	0.007	0.007	0.000	0.000	0.000	0.000
92	A	135	LEU	0	0.032	0.004	21.858	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	136	ALA	0	0.018	0.003	18.482	0.002	0.002	0.000	0.000	0.000	0.000
94	A	137	GLN	0	-0.008	0.009	20.226	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	138	LEU	0	0.038	0.024	23.081	0.000	0.000	0.000	0.000	0.000	0.000
96	A	139	ILE	0	-0.015	-0.018	20.553	0.004	0.004	0.000	0.000	0.000	0.000
97	A	140	GLY	0	0.015	0.013	21.262	0.001	0.001	0.000	0.000	0.000	0.000
98	A	141	ALA	0	0.034	0.015	21.909	0.000	0.000	0.000	0.000	0.000	0.000
99	A	142	LEU	0	-0.004	-0.009	25.575	0.008	0.008	0.000	0.000	0.000	0.000
100	A	143	ARG	1	0.846	0.918	20.549	0.198	0.198	0.000	0.000	0.000	0.000
101	A	144	ALA	0	0.020	0.013	24.171	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	145	LEU	0	0.030	0.017	25.381	0.007	0.007	0.000	0.000	0.000	0.000
103	A	146	LYS	1	0.820	0.890	26.782	0.122	0.122	0.000	0.000	0.000	0.000
104	A	147	GLU	-1	-0.763	-0.882	23.690	-0.144	-0.144	0.000	0.000	0.000	0.000
105	A	148	GLU	-1	-0.899	-0.935	27.071	-0.145	-0.145	0.000	0.000	0.000	0.000
106	A	149	GLY	0	-0.040	-0.009	29.686	0.006	0.006	0.000	0.000	0.000	0.000
107	A	150	ARG	1	0.872	0.939	32.439	0.116	0.116	0.000	0.000	0.000	0.000
108	A	151	LEU	0	-0.038	-0.014	29.938	0.008	0.008	0.000	0.000	0.000	0.000
109	A	152	THR	0	0.042	0.018	33.234	0.003	0.003	0.000	0.000	0.000	0.000
110	A	153	PHE	0	0.047	0.013	34.100	0.000	0.000	0.000	0.000	0.000	0.000
111	A	154	PRO	0	0.009	-0.016	36.110	0.001	0.001	0.000	0.000	0.000	0.000
112	A	155	LEU	0	0.011	0.037	35.847	0.002	0.002	0.000	0.000	0.000	0.000
113	A	156	LEU	0	0.017	0.004	32.203	0.000	0.000	0.000	0.000	0.000	0.000
114	A	157	ALA	0	0.032	0.012	35.833	0.002	0.002	0.000	0.000	0.000	0.000
115	A	158	GLU	-1	-0.721	-0.823	38.570	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	159	CYS	0	-0.058	-0.016	35.055	0.001	0.001	0.000	0.000	0.000	0.000
117	A	160	LEU	0	0.035	0.010	33.657	0.000	0.000	0.000	0.000	0.000	0.000
118	A	161	PHE	0	-0.061	-0.033	37.438	0.003	0.003	0.000	0.000	0.000	0.000
119	A	162	ARG	1	0.814	0.883	40.954	0.044	0.044	0.000	0.000	0.000	0.000
120	A	163	ALA	0	0.025	0.021	37.232	0.001	0.001	0.000	0.000	0.000	0.000
121	A	164	GLY	0	0.034	0.031	39.256	0.001	0.001	0.000	0.000	0.000	0.000
122	A	165	ARG	1	0.760	0.873	33.653	0.046	0.046	0.000	0.000	0.000	0.000
123	A	166	ARG	1	0.860	0.889	38.394	0.025	0.025	0.000	0.000	0.000	0.000
124	A	167	ASP	-1	-0.834	-0.898	36.747	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	168	LEU	0	0.054	0.027	32.818	0.003	0.003	0.000	0.000	0.000	0.000
126	A	169	LEU	0	-0.050	-0.005	35.964	0.001	0.001	0.000	0.000	0.000	0.000
127	A	170	ARG	1	0.876	0.938	38.543	0.012	0.012	0.000	0.000	0.000	0.000
128	A	171	ASP	-1	-0.961	-0.982	33.892	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	172	LEU	0	-0.019	0.002	30.325	0.002	0.002	0.000	0.000	0.000	0.000
130	A	173	LEU	0	-0.066	-0.028	33.665	0.000	0.000	0.000	0.000	0.000	0.000
131	A	174	HIS	0	0.010	0.012	34.757	0.002	0.002	0.000	0.000	0.000	0.000
132	A	175	LEU	0	-0.014	0.002	38.834	0.002	0.002	0.000	0.000	0.000	0.000
133	A	176	ASP	-1	-0.828	-0.933	41.505	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	177	PRO	0	0.015	0.001	42.597	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	178	ARG	1	0.897	0.951	45.101	0.015	0.015	0.000	0.000	0.000	0.000
136	A	179	PHE	0	-0.037	-0.023	45.216	0.000	0.000	0.000	0.000	0.000	0.000
137	A	180	LEU	0	0.038	0.012	41.671	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	181	GLU	-1	-0.816	-0.892	46.282	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	182	ARG	1	0.913	0.964	48.720	0.017	0.017	0.000	0.000	0.000	0.000
140	A	183	HIS	0	-0.018	-0.002	46.221	0.002	0.002	0.000	0.000	0.000	0.000
141	A	184	LEU	0	-0.016	-0.014	44.538	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	185	ALA	0	-0.044	0.006	48.876	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	186	GLY	0	-0.029	-0.012	52.648	0.000	0.000	0.000	0.000	0.000	0.000
144	A	187	THR	0	-0.039	-0.032	47.859	0.000	0.000	0.000	0.000	0.000	0.000
145	A	188	MET	0	-0.054	-0.011	48.284	0.001	0.001	0.000	0.000	0.000	0.000
146	A	189	SER	0	-0.014	-0.032	45.369	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	190	TYR	0	0.010	-0.017	41.287	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	191	PHE	0	-0.037	-0.012	38.517	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	192	SER	0	0.045	0.015	43.537	0.004	0.004	0.000	0.000	0.000	0.000
150	A	193	PRO	0	0.052	0.013	46.043	0.000	0.000	0.000	0.000	0.000	0.000
151	A	194	TYR	0	-0.005	-0.013	43.232	0.003	0.003	0.000	0.000	0.000	0.000
152	A	195	GLN	0	-0.006	0.001	39.739	0.003	0.003	0.000	0.000	0.000	0.000
153	A	196	LEU	0	0.001	-0.010	43.845	0.000	0.000	0.000	0.000	0.000	0.000
154	A	197	THR	0	-0.015	-0.017	45.840	0.003	0.003	0.000	0.000	0.000	0.000
155	A	198	VAL	0	-0.003	0.002	42.544	0.002	0.002	0.000	0.000	0.000	0.000
156	A	199	LEU	0	-0.006	-0.002	41.012	0.000	0.000	0.000	0.000	0.000	0.000
157	A	200	HIS	0	-0.026	-0.009	43.785	0.001	0.001	0.000	0.000	0.000	0.000
158	A	201	VAL	0	-0.035	-0.029	47.153	0.002	0.002	0.000	0.000	0.000	0.000
159	A	202	ASP	-1	-0.909	-0.976	41.067	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	203	GLY	0	-0.007	0.017	44.347	0.000	0.000	0.000	0.000	0.000	0.000
161	A	204	GLU	-1	-0.915	-0.964	45.516	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	205	LEU	0	-0.073	-0.014	46.057	0.002	0.002	0.000	0.000	0.000	0.000
163	A	206	CYS	0	-0.050	-0.001	46.260	0.000	0.000	0.000	0.000	0.000	0.000
164	A	207	ALA	0	0.055	0.004	44.041	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	208	ARG	1	0.907	0.927	45.060	0.026	0.026	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.762	-0.892	47.862	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	210	ILE	0	0.077	0.039	41.679	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	211	ARG	1	0.924	0.963	42.615	0.036	0.036	0.000	0.000	0.000	0.000
169	A	212	SER	0	-0.020	-0.011	44.920	0.000	0.000	0.000	0.000	0.000	0.000
170	A	213	LEU	0	0.015	0.017	43.536	0.000	0.000	0.000	0.000	0.000	0.000
171	A	214	ILE	0	0.009	0.019	40.378	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	215	PHE	0	-0.034	-0.036	43.929	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	216	LEU	0	0.044	0.017	46.774	0.000	0.000	0.000	0.000	0.000	0.000
174	A	217	SER	0	-0.018	-0.008	43.477	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	218	LYS	1	0.865	0.943	44.262	0.045	0.045	0.000	0.000	0.000	0.000
176	A	219	ASP	-1	-0.916	-0.938	45.501	-0.047	-0.047	0.000	0.000	0.000	0.000
177	A	220	THR	0	-0.096	-0.045	45.212	0.000	0.000	0.000	0.000	0.000	0.000
178	A	221	ILE	0	-0.048	-0.005	39.822	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	222	GLY	0	0.046	0.018	40.308	0.003	0.003	0.000	0.000	0.000	0.000
180	A	223	SER	0	-0.034	-0.055	37.312	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	224	ARG	1	0.951	0.992	32.561	0.107	0.107	0.000	0.000	0.000	0.000
182	A	225	SER	0	-0.027	-0.032	32.387	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	226	THR	0	0.049	0.044	35.401	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	227	PRO	0	0.016	0.020	36.617	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	228	GLN	0	-0.067	-0.045	34.120	0.006	0.006	0.000	0.000	0.000	0.000
186	A	229	THR	0	0.000	-0.032	36.348	0.004	0.004	0.000	0.000	0.000	0.000
187	A	230	PHE	0	0.022	-0.002	38.962	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	231	LEU	0	0.073	0.037	37.692	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	232	HIS	0	-0.037	-0.009	34.748	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	233	TRP	0	-0.004	-0.023	37.582	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	234	VAL	0	0.004	0.007	41.035	0.000	0.000	0.000	0.000	0.000	0.000
192	A	235	TYR	0	0.061	0.040	32.835	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	236	CYS	0	-0.080	-0.038	38.302	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	237	MET	0	0.012	0.004	39.652	0.000	0.000	0.000	0.000	0.000	0.000
195	A	238	GLU	-1	-0.821	-0.891	40.072	-0.075	-0.075	0.000	0.000	0.000	0.000
196	A	239	ASN	0	-0.058	-0.023	35.965	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	240	LEU	0	-0.081	-0.049	40.071	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	241	ASP	-1	-0.971	-0.959	43.087	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	242	LEU	0	-0.054	-0.027	45.356	0.004	0.004	0.000	0.000	0.000	0.000
200	A	243	LEU	0	-0.074	-0.032	44.973	0.004	0.004	0.000	0.000	0.000	0.000
201	A	244	GLY	0	0.087	0.037	45.452	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	245	PRO	0	-0.058	-0.041	44.987	0.003	0.003	0.000	0.000	0.000	0.000
203	A	246	THR	0	-0.016	-0.007	47.906	0.002	0.002	0.000	0.000	0.000	0.000
204	A	247	ASP	-1	-0.868	-0.920	50.134	-0.046	-0.046	0.000	0.000	0.000	0.000
205	A	248	VAL	0	0.055	0.010	49.053	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	249	ASP	-1	-0.921	-0.970	51.132	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	250	ALA	0	0.068	0.026	49.150	0.002	0.002	0.000	0.000	0.000	0.000
208	A	251	LEU	0	-0.003	0.009	47.490	0.001	0.001	0.000	0.000	0.000	0.000
209	A	252	MET	0	-0.044	-0.024	49.931	0.003	0.003	0.000	0.000	0.000	0.000
210	A	253	SER	0	-0.060	-0.034	51.849	0.002	0.002	0.000	0.000	0.000	0.000
211	A	254	MET	0	0.037	0.036	47.562	0.002	0.002	0.000	0.000	0.000	0.000
212	A	255	LEU	0	0.011	-0.006	49.956	0.002	0.002	0.000	0.000	0.000	0.000
213	A	256	ARG	1	0.864	0.932	52.859	0.038	0.038	0.000	0.000	0.000	0.000
214	A	257	SER	0	-0.073	-0.042	53.449	0.001	0.001	0.000	0.000	0.000	0.000
215	A	258	LEU	0	0.031	0.014	48.910	0.000	0.000	0.000	0.000	0.000	0.000
216	A	259	SER	0	-0.051	-0.033	53.397	0.001	0.001	0.000	0.000	0.000	0.000
217	A	260	ARG	1	0.798	0.914	51.070	0.034	0.034	0.000	0.000	0.000	0.000
218	A	261	VAL	0	0.052	0.002	55.260	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	262	ASP	-1	-0.817	-0.893	55.465	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	263	LEU	0	0.032	0.017	50.468	0.000	0.000	0.000	0.000	0.000	0.000
221	A	264	GLN	0	-0.004	0.012	53.877	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	265	ARG	1	0.877	0.929	55.604	0.029	0.029	0.000	0.000	0.000	0.000
223	A	266	GLN	0	0.047	0.036	53.622	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	267	VAL	0	0.070	0.044	51.091	0.000	0.000	0.000	0.000	0.000	0.000
225	A	268	GLN	0	0.053	0.028	53.766	0.001	0.001	0.000	0.000	0.000	0.000
226	A	269	THR	0	-0.127	-0.071	57.219	0.001	0.001	0.000	0.000	0.000	0.000
227	A	270	LEU	0	-0.031	-0.013	50.986	0.001	0.001	0.000	0.000	0.000	0.000
228	A	271	MET	0	-0.088	-0.013	50.399	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLN)