FMO DATABASE

FMODB ID: R9Z28

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2595909.950164
FMO2-HF: Nuclear repulsion	2504430.134587
FMO2-HF: Total energy	-91479.815577
FMO2-MP2: Total energy	-91744.657183

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.
-2.264	0.21	-0.012	-1.219	-1.243	0.004

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 : -0.013 / q_NPA : -0.013

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	0.923	0.973	3.813	-2.593	-0.275	-0.011	-1.185	-1.122	0.004
4	A	5	LEU	0	0.035	0.020	5.672	-0.438	-0.438	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.056	-0.029	9.398	0.328	0.328	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.013	-0.002	12.454	-0.118	-0.118	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.030	0.002	15.744	0.048	0.048	0.000	0.000	0.000	0.000
8	A	20	ALA	0	0.022	0.014	5.048	0.115	0.115	0.000	0.000	0.000	0.000
9	A	21	VAL	0	-0.041	-0.037	5.409	-0.420	-0.420	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.828	-0.895	7.236	-1.162	-1.162	0.000	0.000	0.000	0.000
11	A	23	ALA	0	0.083	0.039	8.044	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	24	ALA	0	0.034	0.025	8.996	0.153	0.153	0.000	0.000	0.000	0.000
13	A	25	THR	0	-0.082	-0.066	9.543	0.158	0.158	0.000	0.000	0.000	0.000
14	A	26	ALA	0	-0.025	-0.015	6.868	0.119	0.119	0.000	0.000	0.000	0.000
15	A	27	GLU	-1	-0.791	-0.870	8.698	-0.201	-0.201	0.000	0.000	0.000	0.000
16	A	28	LYS	1	0.886	0.946	11.973	0.601	0.601	0.000	0.000	0.000	0.000
17	A	29	VAL	0	-0.050	-0.032	9.944	0.095	0.095	0.000	0.000	0.000	0.000
18	A	30	PHE	0	0.006	0.005	6.388	0.117	0.117	0.000	0.000	0.000	0.000
19	A	31	LYS	1	0.875	0.940	12.440	0.343	0.343	0.000	0.000	0.000	0.000
20	A	32	GLN	0	-0.013	-0.004	15.563	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	33	TYR	0	-0.054	-0.026	13.755	0.037	0.037	0.000	0.000	0.000	0.000
22	A	34	ALA	0	0.002	0.004	15.740	0.039	0.039	0.000	0.000	0.000	0.000
23	A	35	ASN	0	-0.007	-0.008	17.476	0.013	0.013	0.000	0.000	0.000	0.000
24	A	36	ASP	-1	-0.911	-0.941	18.522	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	37	ASN	0	-0.040	-0.032	17.564	0.057	0.057	0.000	0.000	0.000	0.000
26	A	38	GLY	0	0.031	0.006	20.440	0.017	0.017	0.000	0.000	0.000	0.000
27	A	39	VAL	0	-0.042	-0.025	19.099	0.007	0.007	0.000	0.000	0.000	0.000
28	A	40	ASP	-1	-0.897	-0.959	20.582	-0.095	-0.095	0.000	0.000	0.000	0.000
29	A	41	GLY	0	-0.005	0.001	20.662	0.017	0.017	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.879	-0.945	20.260	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	43	TRP	0	0.001	0.011	13.724	0.001	0.001	0.000	0.000	0.000	0.000
32	A	44	THR	0	-0.016	-0.002	16.363	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	45	TYR	0	-0.047	-0.054	11.750	0.020	0.020	0.000	0.000	0.000	0.000
34	A	46	ASP	-1	-0.771	-0.853	11.533	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	47	ASP	-1	-0.860	-0.926	9.438	-1.458	-1.458	0.000	0.000	0.000	0.000
36	A	48	ALA	0	-0.036	-0.014	9.039	-0.244	-0.244	0.000	0.000	0.000	0.000
37	A	49	THR	0	-0.082	-0.077	7.916	0.027	0.027	0.000	0.000	0.000	0.000
38	A	50	LYS	1	0.771	0.899	4.131	2.119	2.275	-0.001	-0.034	-0.121	0.000
39	A	51	THR	0	-0.006	-0.014	6.039	0.129	0.129	0.000	0.000	0.000	0.000
40	A	52	PHE	0	0.002	-0.010	8.179	-0.146	-0.146	0.000	0.000	0.000	0.000
41	A	53	THR	0	-0.076	-0.040	11.029	0.210	0.210	0.000	0.000	0.000	0.000
42	A	54	VAL	0	0.031	0.019	13.971	-0.078	-0.078	0.000	0.000	0.000	0.000
43	A	55	THR	0	-0.032	-0.033	16.939	0.054	0.054	0.000	0.000	0.000	0.000
44	A	56	GLU	-1	-0.952	-0.984	20.100	0.059	0.059	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.007	0.011	23.186	0.014	0.014	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.843	-0.944	23.520	0.046	0.046	0.000	0.000	0.000	0.000
47	A	59	VAL	0	-0.040	-0.023	25.649	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.033	0.003	24.521	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	61	PHE	0	-0.026	0.004	27.582	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	62	GLN	0	-0.005	0.012	23.472	0.000	0.000	0.000	0.000	0.000	0.000
51	A	63	GLY	0	0.074	0.016	22.309	0.006	0.006	0.000	0.000	0.000	0.000
52	A	64	PRO	0	-0.082	-0.058	18.392	0.006	0.006	0.000	0.000	0.000	0.000
53	A	65	LEU	0	-0.030	0.047	21.482	0.014	0.014	0.000	0.000	0.000	0.000
54	A	66	ASP	-1	-0.873	-0.965	24.508	0.107	0.107	0.000	0.000	0.000	0.000
55	A	67	PRO	0	-0.012	0.017	25.393	0.013	0.013	0.000	0.000	0.000	0.000
56	A	68	ASN	0	-0.004	-0.022	27.276	0.008	0.008	0.000	0.000	0.000	0.000
57	A	69	SER	0	-0.041	-0.016	26.684	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	101	MET	0	0.041	0.057	19.452	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	102	ALA	0	-0.008	-0.021	24.681	0.000	0.000	0.000	0.000	0.000	0.000
60	A	103	THR	0	-0.058	-0.060	26.647	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	104	TYR	0	0.000	-0.004	20.082	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	105	GLU	-1	-0.767	-0.863	22.220	0.138	0.138	0.000	0.000	0.000	0.000
63	A	106	VAL	0	0.001	0.003	25.133	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	107	LEU	0	-0.008	0.000	26.831	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	108	CYS	0	-0.034	-0.019	22.831	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	109	GLU	-1	-0.777	-0.887	25.041	0.077	0.077	0.000	0.000	0.000	0.000
67	A	110	VAL	0	-0.025	-0.017	27.331	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	111	ALA	0	-0.014	-0.009	25.665	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	112	ARG	1	0.716	0.822	21.806	-0.108	-0.108	0.000	0.000	0.000	0.000
70	A	113	LYS	1	0.806	0.901	26.232	-0.071	-0.071	0.000	0.000	0.000	0.000
71	A	114	LEU	0	-0.003	0.015	29.487	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	115	GLY	0	0.049	0.028	30.232	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	116	THR	0	-0.056	-0.073	30.435	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	117	ASP	-1	-0.849	-0.906	31.977	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	118	ASP	-1	-0.793	-0.897	33.803	0.000	0.000	0.000	0.000	0.000	0.000
76	A	119	ARG	1	0.829	0.903	27.547	0.024	0.024	0.000	0.000	0.000	0.000
77	A	120	GLU	-1	-0.726	-0.823	32.351	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	121	VAL	0	0.028	0.014	34.733	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	122	VAL	0	0.006	-0.018	32.493	0.000	0.000	0.000	0.000	0.000	0.000
80	A	123	LEU	0	-0.029	-0.026	29.294	0.000	0.000	0.000	0.000	0.000	0.000
81	A	124	PHE	0	-0.027	0.013	33.780	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	125	LEU	0	-0.011	-0.002	37.318	0.000	0.000	0.000	0.000	0.000	0.000
83	A	126	LEU	0	-0.025	-0.030	32.772	0.001	0.001	0.000	0.000	0.000	0.000
84	A	127	ASN	0	0.011	0.023	35.059	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	128	VAL	0	-0.021	-0.007	30.255	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	129	PHE	0	-0.002	-0.001	31.902	0.000	0.000	0.000	0.000	0.000	0.000
87	A	130	ILE	0	-0.032	-0.017	27.064	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	131	PRO	0	0.007	0.011	31.139	0.005	0.005	0.000	0.000	0.000	0.000
89	A	132	GLN	0	-0.070	-0.062	30.426	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	133	PRO	0	-0.008	0.039	27.504	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	134	THR	0	0.036	-0.004	22.332	0.010	0.010	0.000	0.000	0.000	0.000
92	A	135	LEU	0	0.054	0.010	22.511	0.001	0.001	0.000	0.000	0.000	0.000
93	A	136	ALA	0	0.003	0.007	19.362	0.008	0.008	0.000	0.000	0.000	0.000
94	A	137	GLN	0	0.018	0.010	21.104	0.004	0.004	0.000	0.000	0.000	0.000
95	A	138	LEU	0	0.011	0.019	23.906	0.003	0.003	0.000	0.000	0.000	0.000
96	A	139	ILE	0	0.003	-0.006	21.081	0.005	0.005	0.000	0.000	0.000	0.000
97	A	140	GLY	0	0.013	0.014	22.273	0.007	0.007	0.000	0.000	0.000	0.000
98	A	141	ALA	0	0.026	0.012	22.937	0.002	0.002	0.000	0.000	0.000	0.000
99	A	142	LEU	0	-0.007	-0.008	26.571	0.004	0.004	0.000	0.000	0.000	0.000
100	A	143	ARG	1	0.844	0.911	20.731	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	144	ALA	0	0.025	0.009	25.000	0.003	0.003	0.000	0.000	0.000	0.000
102	A	145	LEU	0	0.021	0.008	26.101	0.003	0.003	0.000	0.000	0.000	0.000
103	A	146	LYS	1	0.815	0.907	26.718	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	147	GLU	-1	-0.737	-0.862	23.798	0.031	0.031	0.000	0.000	0.000	0.000
105	A	148	GLU	-1	-0.846	-0.903	27.400	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	149	GLY	0	-0.023	0.001	30.307	0.000	0.000	0.000	0.000	0.000	0.000
107	A	150	ARG	1	0.796	0.873	32.477	0.037	0.037	0.000	0.000	0.000	0.000
108	A	151	LEU	0	-0.044	-0.016	30.318	0.003	0.003	0.000	0.000	0.000	0.000
109	A	152	THR	0	0.028	0.012	33.393	0.005	0.005	0.000	0.000	0.000	0.000
110	A	153	PHE	0	0.038	0.011	34.572	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	154	PRO	0	0.011	-0.009	36.432	0.000	0.000	0.000	0.000	0.000	0.000
112	A	155	LEU	0	0.018	0.037	36.221	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	156	LEU	0	0.023	0.009	32.516	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	157	ALA	0	0.036	0.010	36.113	0.000	0.000	0.000	0.000	0.000	0.000
115	A	158	GLU	-1	-0.748	-0.831	38.772	0.002	0.002	0.000	0.000	0.000	0.000
116	A	159	CYS	0	-0.066	-0.007	35.735	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	160	LEU	0	0.034	0.007	34.039	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	161	PHE	0	-0.047	-0.027	38.017	0.000	0.000	0.000	0.000	0.000	0.000
119	A	162	ARG	1	0.827	0.894	41.743	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	163	ALA	0	0.027	0.021	37.986	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	164	GLY	0	0.021	0.019	40.019	0.000	0.000	0.000	0.000	0.000	0.000
122	A	165	ARG	1	0.749	0.867	34.103	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	166	ARG	1	0.847	0.864	38.631	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	167	ASP	-1	-0.819	-0.883	36.921	0.028	0.028	0.000	0.000	0.000	0.000
125	A	168	LEU	0	0.047	0.026	32.968	0.005	0.005	0.000	0.000	0.000	0.000
126	A	169	LEU	0	-0.049	-0.015	36.290	0.004	0.004	0.000	0.000	0.000	0.000
127	A	170	ARG	1	0.798	0.899	38.835	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	171	ASP	-1	-0.891	-0.941	33.655	0.063	0.063	0.000	0.000	0.000	0.000
129	A	172	LEU	0	-0.039	-0.011	30.974	0.006	0.006	0.000	0.000	0.000	0.000
130	A	173	LEU	0	-0.047	-0.018	34.119	0.003	0.003	0.000	0.000	0.000	0.000
131	A	174	HIS	0	0.016	0.010	35.479	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	175	LEU	0	0.042	0.042	39.176	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	176	ASP	-1	-0.804	-0.902	41.991	0.027	0.027	0.000	0.000	0.000	0.000
134	A	177	PRO	0	0.010	0.000	42.943	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	178	ARG	1	0.876	0.915	45.288	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	179	PHE	0	-0.035	-0.026	45.547	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	180	LEU	0	0.041	0.018	42.059	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	181	GLU	-1	-0.787	-0.863	46.531	0.013	0.013	0.000	0.000	0.000	0.000
139	A	182	ARG	1	0.909	0.958	48.949	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	183	HIS	0	-0.008	0.006	46.916	0.000	0.000	0.000	0.000	0.000	0.000
141	A	184	LEU	0	-0.016	-0.015	44.828	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	185	ALA	0	-0.046	-0.006	49.347	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	186	GLY	0	-0.033	-0.012	52.501	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	187	THR	0	-0.065	-0.033	48.191	0.000	0.000	0.000	0.000	0.000	0.000
145	A	188	MET	0	-0.046	-0.012	48.879	0.000	0.000	0.000	0.000	0.000	0.000
146	A	189	SER	0	-0.010	-0.032	45.756	0.000	0.000	0.000	0.000	0.000	0.000
147	A	190	TYR	0	-0.013	-0.029	41.919	0.000	0.000	0.000	0.000	0.000	0.000
148	A	191	PHE	0	-0.012	-0.004	39.073	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	192	SER	0	0.040	0.017	44.296	0.001	0.001	0.000	0.000	0.000	0.000
150	A	193	PRO	0	0.049	0.003	46.771	0.000	0.000	0.000	0.000	0.000	0.000
151	A	194	TYR	0	-0.012	-0.018	43.780	0.001	0.001	0.000	0.000	0.000	0.000
152	A	195	GLN	0	0.006	0.004	40.485	0.001	0.001	0.000	0.000	0.000	0.000
153	A	196	LEU	0	-0.007	-0.007	44.724	0.001	0.001	0.000	0.000	0.000	0.000
154	A	197	THR	0	-0.002	-0.015	46.758	0.001	0.001	0.000	0.000	0.000	0.000
155	A	198	VAL	0	-0.020	-0.005	43.313	0.000	0.000	0.000	0.000	0.000	0.000
156	A	199	LEU	0	-0.010	-0.007	41.657	0.000	0.000	0.000	0.000	0.000	0.000
157	A	200	HIS	0	-0.040	-0.016	44.415	0.001	0.001	0.000	0.000	0.000	0.000
158	A	201	VAL	0	-0.020	-0.019	47.675	0.000	0.000	0.000	0.000	0.000	0.000
159	A	202	ASP	-1	-0.890	-0.968	41.403	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	203	GLY	0	-0.012	0.008	44.682	0.000	0.000	0.000	0.000	0.000	0.000
161	A	204	GLU	-1	-0.924	-0.950	45.654	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	205	LEU	0	-0.028	-0.004	46.418	0.000	0.000	0.000	0.000	0.000	0.000
163	A	206	CYS	0	-0.065	-0.026	47.138	0.001	0.001	0.000	0.000	0.000	0.000
164	A	207	ALA	0	0.045	0.002	44.506	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	208	ARG	1	0.880	0.915	45.539	0.010	0.010	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.717	-0.836	48.271	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	210	ILE	0	0.082	0.043	42.100	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	211	ARG	1	0.939	0.971	42.519	0.018	0.018	0.000	0.000	0.000	0.000
169	A	212	SER	0	-0.005	-0.005	45.273	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	213	LEU	0	0.019	0.015	44.350	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	214	ILE	0	0.005	0.012	40.703	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	215	PHE	0	-0.050	-0.035	44.245	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	216	LEU	0	0.032	0.000	46.975	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	217	SER	0	-0.026	-0.013	43.722	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	218	LYS	1	0.864	0.953	45.034	0.033	0.033	0.000	0.000	0.000	0.000
176	A	219	ASP	-1	-0.918	-0.948	46.165	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	220	THR	0	-0.078	-0.043	45.795	0.000	0.000	0.000	0.000	0.000	0.000
178	A	221	ILE	0	-0.025	0.004	39.894	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	222	GLY	0	0.046	0.009	40.610	0.001	0.001	0.000	0.000	0.000	0.000
180	A	223	SER	0	-0.045	-0.043	37.973	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	224	ARG	1	0.920	0.975	32.659	0.080	0.080	0.000	0.000	0.000	0.000
182	A	225	SER	0	0.009	-0.014	32.639	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	226	THR	0	0.025	0.032	35.763	0.001	0.001	0.000	0.000	0.000	0.000
184	A	227	PRO	0	0.034	0.027	37.001	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	228	GLN	0	-0.071	-0.048	34.644	0.002	0.002	0.000	0.000	0.000	0.000
186	A	229	THR	0	-0.005	-0.030	36.965	0.002	0.002	0.000	0.000	0.000	0.000
187	A	230	PHE	0	0.020	0.000	39.723	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	231	LEU	0	0.061	0.038	38.383	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	232	HIS	0	-0.027	-0.016	35.291	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	233	TRP	0	-0.007	-0.013	38.244	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	234	VAL	0	0.004	0.009	41.656	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	235	TYR	0	0.080	0.044	33.403	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	236	CYS	0	-0.082	-0.035	39.097	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	237	MET	0	-0.001	-0.003	40.368	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	238	GLU	-1	-0.815	-0.883	40.691	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	239	ASN	0	-0.091	-0.056	36.887	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	240	LEU	0	-0.093	-0.043	40.626	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	241	ASP	-1	-0.957	-0.964	43.849	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	242	LEU	0	-0.043	-0.019	45.902	0.002	0.002	0.000	0.000	0.000	0.000
200	A	243	LEU	0	-0.072	-0.042	45.811	0.003	0.003	0.000	0.000	0.000	0.000
201	A	244	GLY	0	0.063	0.032	45.888	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	245	PRO	0	-0.052	-0.044	45.472	0.002	0.002	0.000	0.000	0.000	0.000
203	A	246	THR	0	-0.007	-0.001	48.436	0.001	0.001	0.000	0.000	0.000	0.000
204	A	247	ASP	-1	-0.893	-0.934	50.685	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	248	VAL	0	0.079	0.029	49.621	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	249	ASP	-1	-0.773	-0.869	51.859	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	250	ALA	0	0.078	0.050	50.121	0.000	0.000	0.000	0.000	0.000	0.000
208	A	251	LEU	0	0.012	0.013	48.145	0.000	0.000	0.000	0.000	0.000	0.000
209	A	252	MET	0	-0.059	-0.027	50.429	0.002	0.002	0.000	0.000	0.000	0.000
210	A	253	SER	0	-0.041	-0.031	52.755	0.001	0.001	0.000	0.000	0.000	0.000
211	A	254	MET	0	0.056	0.055	47.692	0.001	0.001	0.000	0.000	0.000	0.000
212	A	255	LEU	0	-0.010	-0.011	50.297	0.001	0.001	0.000	0.000	0.000	0.000
213	A	256	ARG	1	0.713	0.818	53.350	0.020	0.020	0.000	0.000	0.000	0.000
214	A	257	SER	0	-0.052	-0.035	53.913	0.000	0.000	0.000	0.000	0.000	0.000
215	A	258	LEU	0	-0.024	-0.012	49.545	0.000	0.000	0.000	0.000	0.000	0.000
216	A	259	SER	0	-0.041	-0.020	54.025	0.001	0.001	0.000	0.000	0.000	0.000
217	A	260	ARG	1	0.764	0.871	51.449	0.012	0.012	0.000	0.000	0.000	0.000
218	A	261	VAL	0	0.030	-0.016	55.614	0.000	0.000	0.000	0.000	0.000	0.000
219	A	262	ASP	-1	-0.809	-0.877	55.736	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	263	LEU	0	0.032	0.023	50.808	0.000	0.000	0.000	0.000	0.000	0.000
221	A	264	GLN	0	-0.002	0.005	54.600	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	265	ARG	1	0.859	0.932	56.234	0.011	0.011	0.000	0.000	0.000	0.000
223	A	266	GLN	0	0.052	0.038	54.026	0.000	0.000	0.000	0.000	0.000	0.000
224	A	267	VAL	0	0.066	0.033	51.640	0.000	0.000	0.000	0.000	0.000	0.000
225	A	268	GLN	0	0.033	0.015	54.291	0.001	0.001	0.000	0.000	0.000	0.000
226	A	269	THR	0	-0.115	-0.060	57.240	0.001	0.001	0.000	0.000	0.000	0.000
227	A	270	LEU	0	-0.035	-0.023	51.724	0.001	0.001	0.000	0.000	0.000	0.000
228	A	271	MET	0	-0.063	-0.005	50.919	-0.001	-0.001	0.000	0.000	0.000	0.000

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