FMO DATABASE

FMODB ID: 6NM2Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2586951.780035
FMO2-HF: Nuclear repulsion	2495474.389028
FMO2-HF: Total energy	-91477.391007
FMO2-MP2: Total energy	-91742.261289

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.
-0.493	1.04	-0.021	-0.54	-0.969	0.001

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 : -0.023 / q_NPA : -0.034

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	0.951	0.984	3.838	-1.450	-0.161	-0.019	-0.515	-0.754	0.001
4	A	5	LEU	0	0.046	0.013	5.891	-0.081	-0.081	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.078	-0.037	9.676	0.075	0.075	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.028	-0.003	12.427	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.015	0.026	15.613	0.015	0.015	0.000	0.000	0.000	0.000
8	A	20	ALA	0	0.011	0.007	4.801	-0.499	-0.499	0.000	0.000	0.000	0.000
9	A	21	VAL	0	-0.053	-0.036	5.750	0.996	1.085	-0.001	0.000	-0.087	0.000
10	A	22	ASP	-1	-0.826	-0.907	7.742	0.331	0.331	0.000	0.000	0.000	0.000
11	A	23	ALA	0	0.037	0.003	7.878	0.009	0.009	0.000	0.000	0.000	0.000
12	A	24	ALA	0	0.052	0.034	8.688	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	25	THR	0	-0.060	-0.047	10.010	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	26	ALA	0	-0.016	-0.015	6.841	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	27	GLU	-1	-0.808	-0.884	8.505	-0.139	-0.139	0.000	0.000	0.000	0.000
16	A	28	LYS	1	0.905	0.957	11.669	0.015	0.015	0.000	0.000	0.000	0.000
17	A	29	VAL	0	-0.053	-0.036	9.428	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	30	PHE	0	0.007	0.001	6.174	0.008	0.008	0.000	0.000	0.000	0.000
19	A	31	LYS	1	0.894	0.952	12.050	0.049	0.049	0.000	0.000	0.000	0.000
20	A	32	GLN	0	-0.025	-0.016	15.190	0.020	0.020	0.000	0.000	0.000	0.000
21	A	33	TYR	0	-0.034	-0.007	13.381	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	34	ALA	0	-0.001	0.010	15.401	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	35	ASN	0	0.007	-0.001	17.606	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	36	ASP	-1	-0.910	-0.938	18.153	-0.185	-0.185	0.000	0.000	0.000	0.000
25	A	37	ASN	0	-0.039	-0.037	17.404	0.001	0.001	0.000	0.000	0.000	0.000
26	A	38	GLY	0	0.014	-0.021	20.443	0.008	0.008	0.000	0.000	0.000	0.000
27	A	39	VAL	0	-0.021	-0.025	19.685	0.010	0.010	0.000	0.000	0.000	0.000
28	A	40	ASP	-1	-0.993	-0.998	20.913	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	41	GLY	0	-0.006	0.016	20.305	0.009	0.009	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.927	-0.970	20.560	0.015	0.015	0.000	0.000	0.000	0.000
31	A	43	TRP	0	0.012	0.001	12.900	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	44	THR	0	0.002	0.007	15.411	0.006	0.006	0.000	0.000	0.000	0.000
33	A	45	TYR	0	-0.057	-0.035	11.527	0.016	0.016	0.000	0.000	0.000	0.000
34	A	46	ASP	-1	-0.840	-0.917	11.151	0.219	0.219	0.000	0.000	0.000	0.000
35	A	47	ASP	-1	-0.921	-0.977	9.696	-0.222	-0.222	0.000	0.000	0.000	0.000
36	A	48	ALA	0	-0.042	-0.014	9.155	-0.109	-0.109	0.000	0.000	0.000	0.000
37	A	49	THR	0	-0.063	-0.045	8.675	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	50	LYS	1	0.871	0.959	4.348	0.786	0.941	-0.001	-0.025	-0.128	0.000
39	A	51	THR	0	-0.025	-0.019	5.300	-0.142	-0.142	0.000	0.000	0.000	0.000
40	A	52	PHE	0	0.005	-0.003	7.956	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	53	THR	0	-0.071	-0.028	10.980	0.047	0.047	0.000	0.000	0.000	0.000
42	A	54	VAL	0	0.077	0.066	13.858	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	55	THR	0	-0.067	-0.069	16.845	0.005	0.005	0.000	0.000	0.000	0.000
44	A	56	GLU	-1	-0.889	-0.950	20.402	0.030	0.030	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.020	0.002	23.522	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.886	-0.964	23.973	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	59	VAL	0	-0.023	-0.013	25.840	0.005	0.005	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.034	0.033	24.097	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	61	PHE	0	-0.028	-0.005	27.437	0.002	0.002	0.000	0.000	0.000	0.000
50	A	62	GLN	0	-0.060	-0.037	22.909	0.003	0.003	0.000	0.000	0.000	0.000
51	A	63	GLY	0	0.095	0.021	22.094	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	64	PRO	0	-0.083	-0.059	18.351	0.011	0.011	0.000	0.000	0.000	0.000
53	A	65	LEU	0	-0.030	0.062	21.433	0.017	0.017	0.000	0.000	0.000	0.000
54	A	66	ASP	-1	-0.820	-0.949	24.789	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	67	PRO	0	-0.029	0.004	24.854	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	68	ASN	0	0.048	0.018	26.076	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	69	SER	0	-0.052	0.004	26.832	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	101	MET	0	0.016	0.037	18.528	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	102	ALA	0	-0.048	-0.052	23.498	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	103	THR	0	-0.066	-0.055	25.746	0.002	0.002	0.000	0.000	0.000	0.000
61	A	104	TYR	0	0.005	-0.007	19.201	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	105	GLU	-1	-0.813	-0.900	22.113	-0.151	-0.151	0.000	0.000	0.000	0.000
63	A	106	VAL	0	0.015	0.002	24.622	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	107	LEU	0	-0.007	-0.007	24.896	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	108	CYS	0	0.003	0.003	21.778	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	109	GLU	-1	-0.902	-0.940	24.028	-0.127	-0.127	0.000	0.000	0.000	0.000
67	A	110	VAL	0	-0.003	-0.001	26.359	0.002	0.002	0.000	0.000	0.000	0.000
68	A	111	ALA	0	-0.003	-0.005	25.109	0.001	0.001	0.000	0.000	0.000	0.000
69	A	112	ARG	1	0.803	0.865	21.277	0.169	0.169	0.000	0.000	0.000	0.000
70	A	113	LYS	1	0.863	0.956	25.517	0.102	0.102	0.000	0.000	0.000	0.000
71	A	114	LEU	0	-0.010	0.006	28.895	0.009	0.009	0.000	0.000	0.000	0.000
72	A	115	GLY	0	0.026	0.012	29.466	0.006	0.006	0.000	0.000	0.000	0.000
73	A	116	THR	0	-0.034	-0.054	30.072	0.004	0.004	0.000	0.000	0.000	0.000
74	A	117	ASP	-1	-0.839	-0.914	31.307	-0.105	-0.105	0.000	0.000	0.000	0.000
75	A	118	ASP	-1	-0.814	-0.902	33.421	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	119	ARG	1	0.824	0.898	26.243	0.182	0.182	0.000	0.000	0.000	0.000
77	A	120	GLU	-1	-0.750	-0.857	31.292	-0.116	-0.116	0.000	0.000	0.000	0.000
78	A	121	VAL	0	0.065	0.043	33.659	0.003	0.003	0.000	0.000	0.000	0.000
79	A	122	VAL	0	0.004	-0.015	31.465	0.003	0.003	0.000	0.000	0.000	0.000
80	A	123	LEU	0	-0.032	-0.029	28.175	0.001	0.001	0.000	0.000	0.000	0.000
81	A	124	PHE	0	-0.015	0.019	32.479	0.003	0.003	0.000	0.000	0.000	0.000
82	A	125	LEU	0	-0.024	-0.025	36.039	0.005	0.005	0.000	0.000	0.000	0.000
83	A	126	LEU	0	-0.043	-0.026	31.863	0.005	0.005	0.000	0.000	0.000	0.000
84	A	127	ASN	0	-0.057	-0.020	33.480	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	128	VAL	0	0.031	0.010	29.255	0.000	0.000	0.000	0.000	0.000	0.000
86	A	129	PHE	0	0.023	0.022	31.289	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	130	ILE	0	-0.028	-0.025	25.976	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	131	PRO	0	0.005	0.005	30.167	0.001	0.001	0.000	0.000	0.000	0.000
89	A	132	GLN	0	-0.081	-0.039	30.004	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	133	PRO	0	0.009	0.039	26.712	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	134	THR	0	0.014	-0.015	22.125	0.001	0.001	0.000	0.000	0.000	0.000
92	A	135	LEU	0	0.022	0.002	21.553	0.004	0.004	0.000	0.000	0.000	0.000
93	A	136	ALA	0	0.024	0.002	18.255	0.007	0.007	0.000	0.000	0.000	0.000
94	A	137	GLN	0	-0.009	0.013	19.966	0.002	0.002	0.000	0.000	0.000	0.000
95	A	138	LEU	0	0.045	0.024	22.840	0.010	0.010	0.000	0.000	0.000	0.000
96	A	139	ILE	0	-0.027	-0.022	19.921	0.011	0.011	0.000	0.000	0.000	0.000
97	A	140	GLY	0	0.012	0.010	20.887	0.006	0.006	0.000	0.000	0.000	0.000
98	A	141	ALA	0	0.043	0.020	21.552	0.013	0.013	0.000	0.000	0.000	0.000
99	A	142	LEU	0	-0.013	-0.009	25.231	0.015	0.015	0.000	0.000	0.000	0.000
100	A	143	ARG	1	0.828	0.909	20.098	0.198	0.198	0.000	0.000	0.000	0.000
101	A	144	ALA	0	0.019	0.018	23.856	0.007	0.007	0.000	0.000	0.000	0.000
102	A	145	LEU	0	0.059	0.025	24.970	0.014	0.014	0.000	0.000	0.000	0.000
103	A	146	LYS	1	0.796	0.885	26.127	0.113	0.113	0.000	0.000	0.000	0.000
104	A	147	GLU	-1	-0.748	-0.872	23.262	-0.121	-0.121	0.000	0.000	0.000	0.000
105	A	148	GLU	-1	-0.927	-0.951	26.731	-0.112	-0.112	0.000	0.000	0.000	0.000
106	A	149	GLY	0	-0.034	-0.002	29.561	0.009	0.009	0.000	0.000	0.000	0.000
107	A	150	ARG	1	0.909	0.952	31.984	0.094	0.094	0.000	0.000	0.000	0.000
108	A	151	LEU	0	-0.038	-0.015	29.449	0.004	0.004	0.000	0.000	0.000	0.000
109	A	152	THR	0	0.038	0.020	32.771	0.003	0.003	0.000	0.000	0.000	0.000
110	A	153	PHE	0	0.061	0.017	33.658	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	154	PRO	0	-0.002	-0.021	35.646	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	155	LEU	0	0.015	0.040	35.054	0.000	0.000	0.000	0.000	0.000	0.000
113	A	156	LEU	0	0.009	0.006	31.775	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	157	ALA	0	0.037	0.012	35.376	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	158	GLU	-1	-0.734	-0.858	38.167	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	159	CYS	0	-0.051	-0.013	34.514	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	160	LEU	0	0.034	0.005	33.201	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	161	PHE	0	-0.056	-0.033	37.062	0.002	0.002	0.000	0.000	0.000	0.000
119	A	162	ARG	1	0.832	0.915	40.506	0.057	0.057	0.000	0.000	0.000	0.000
120	A	163	ALA	0	0.025	0.020	36.926	0.001	0.001	0.000	0.000	0.000	0.000
121	A	164	GLY	0	0.043	0.039	38.913	0.000	0.000	0.000	0.000	0.000	0.000
122	A	165	ARG	1	0.815	0.921	33.118	0.098	0.098	0.000	0.000	0.000	0.000
123	A	166	ARG	1	0.869	0.892	38.068	0.050	0.050	0.000	0.000	0.000	0.000
124	A	167	ASP	-1	-0.851	-0.917	37.137	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	168	LEU	0	0.031	0.009	32.150	0.002	0.002	0.000	0.000	0.000	0.000
126	A	169	LEU	0	-0.053	-0.006	35.581	0.001	0.001	0.000	0.000	0.000	0.000
127	A	170	ARG	1	0.889	0.945	38.158	0.047	0.047	0.000	0.000	0.000	0.000
128	A	171	ASP	-1	-0.960	-0.985	33.573	-0.067	-0.067	0.000	0.000	0.000	0.000
129	A	172	LEU	0	-0.011	0.004	29.948	0.000	0.000	0.000	0.000	0.000	0.000
130	A	173	LEU	0	-0.057	-0.024	33.390	0.002	0.002	0.000	0.000	0.000	0.000
131	A	174	HIS	0	0.000	0.012	34.074	0.008	0.008	0.000	0.000	0.000	0.000
132	A	175	LEU	0	-0.015	-0.004	38.381	0.005	0.005	0.000	0.000	0.000	0.000
133	A	176	ASP	-1	-0.874	-0.955	41.064	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	177	PRO	0	0.032	0.006	42.274	0.001	0.001	0.000	0.000	0.000	0.000
135	A	178	ARG	1	0.934	0.979	44.718	0.039	0.039	0.000	0.000	0.000	0.000
136	A	179	PHE	0	-0.029	-0.016	44.859	0.002	0.002	0.000	0.000	0.000	0.000
137	A	180	LEU	0	0.050	0.015	41.335	0.001	0.001	0.000	0.000	0.000	0.000
138	A	181	GLU	-1	-0.841	-0.909	45.874	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	182	ARG	1	0.910	0.961	48.344	0.033	0.033	0.000	0.000	0.000	0.000
140	A	183	HIS	0	-0.019	-0.004	45.360	0.003	0.003	0.000	0.000	0.000	0.000
141	A	184	LEU	0	-0.017	-0.017	44.153	0.000	0.000	0.000	0.000	0.000	0.000
142	A	185	ALA	0	-0.038	0.009	48.443	0.000	0.000	0.000	0.000	0.000	0.000
143	A	186	GLY	0	-0.032	-0.015	52.212	0.001	0.001	0.000	0.000	0.000	0.000
144	A	187	THR	0	-0.038	-0.035	47.608	0.002	0.002	0.000	0.000	0.000	0.000
145	A	188	MET	0	-0.047	-0.005	47.890	0.000	0.000	0.000	0.000	0.000	0.000
146	A	189	SER	0	-0.026	-0.023	44.754	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	190	TYR	0	0.008	-0.022	40.850	0.001	0.001	0.000	0.000	0.000	0.000
148	A	191	PHE	0	-0.050	-0.016	38.090	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	192	SER	0	0.034	0.019	43.157	0.004	0.004	0.000	0.000	0.000	0.000
150	A	193	PRO	0	0.059	0.016	45.692	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	194	TYR	0	0.020	0.026	42.990	0.001	0.001	0.000	0.000	0.000	0.000
152	A	195	GLN	0	-0.016	-0.004	39.449	0.003	0.003	0.000	0.000	0.000	0.000
153	A	196	LEU	0	0.003	-0.012	43.544	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	197	THR	0	-0.022	-0.014	45.516	0.001	0.001	0.000	0.000	0.000	0.000
155	A	198	VAL	0	0.004	0.001	42.520	0.000	0.000	0.000	0.000	0.000	0.000
156	A	199	LEU	0	0.001	0.004	40.698	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	200	HIS	0	-0.025	-0.019	43.505	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	201	VAL	0	-0.039	-0.028	46.865	0.001	0.001	0.000	0.000	0.000	0.000
159	A	202	ASP	-1	-0.941	-0.990	40.930	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	203	GLY	0	0.004	0.028	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	204	GLU	-1	-0.923	-0.968	45.271	-0.051	-0.051	0.000	0.000	0.000	0.000
162	A	205	LEU	0	-0.073	-0.023	46.000	0.002	0.002	0.000	0.000	0.000	0.000
163	A	206	CYS	0	-0.042	-0.002	46.081	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	207	ALA	0	0.059	0.004	43.929	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	208	ARG	1	0.895	0.928	44.972	0.050	0.050	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.785	-0.902	47.784	-0.054	-0.054	0.000	0.000	0.000	0.000
167	A	210	ILE	0	0.076	0.037	41.568	0.000	0.000	0.000	0.000	0.000	0.000
168	A	211	ARG	1	0.922	0.963	43.180	0.069	0.069	0.000	0.000	0.000	0.000
169	A	212	SER	0	-0.041	-0.020	44.873	0.000	0.000	0.000	0.000	0.000	0.000
170	A	213	LEU	0	0.048	0.035	43.212	0.001	0.001	0.000	0.000	0.000	0.000
171	A	214	ILE	0	0.011	0.019	40.372	0.001	0.001	0.000	0.000	0.000	0.000
172	A	215	PHE	0	-0.039	-0.038	43.896	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	216	LEU	0	0.046	0.015	46.777	0.001	0.001	0.000	0.000	0.000	0.000
174	A	217	SER	0	-0.027	-0.012	43.470	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	218	LYS	1	0.854	0.924	44.216	0.065	0.065	0.000	0.000	0.000	0.000
176	A	219	ASP	-1	-0.910	-0.938	45.522	-0.052	-0.052	0.000	0.000	0.000	0.000
177	A	220	THR	0	-0.098	-0.039	45.226	0.001	0.001	0.000	0.000	0.000	0.000
178	A	221	ILE	0	-0.043	0.022	39.352	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	222	GLY	0	0.040	0.010	40.355	0.003	0.003	0.000	0.000	0.000	0.000
180	A	223	SER	0	-0.029	-0.055	37.363	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	224	ARG	1	0.946	0.987	32.363	0.100	0.100	0.000	0.000	0.000	0.000
182	A	225	SER	0	-0.033	-0.035	32.666	0.003	0.003	0.000	0.000	0.000	0.000
183	A	226	THR	0	0.042	0.041	35.430	0.001	0.001	0.000	0.000	0.000	0.000
184	A	227	PRO	0	0.029	0.004	36.601	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	228	GLN	0	-0.052	-0.027	34.092	0.004	0.004	0.000	0.000	0.000	0.000
186	A	229	THR	0	0.001	-0.026	36.258	0.002	0.002	0.000	0.000	0.000	0.000
187	A	230	PHE	0	0.019	-0.003	38.842	0.001	0.001	0.000	0.000	0.000	0.000
188	A	231	LEU	0	0.096	0.042	37.442	0.002	0.002	0.000	0.000	0.000	0.000
189	A	232	HIS	0	-0.032	-0.002	34.753	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	233	TRP	0	0.000	-0.018	37.447	0.000	0.000	0.000	0.000	0.000	0.000
191	A	234	VAL	0	0.003	0.003	40.865	0.002	0.002	0.000	0.000	0.000	0.000
192	A	235	TYR	0	0.060	0.040	32.980	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	236	CYS	0	-0.071	-0.036	38.237	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	237	MET	0	0.009	0.005	39.548	0.003	0.003	0.000	0.000	0.000	0.000
195	A	238	GLU	-1	-0.876	-0.948	39.973	-0.075	-0.075	0.000	0.000	0.000	0.000
196	A	239	ASN	0	-0.045	-0.017	35.574	0.002	0.002	0.000	0.000	0.000	0.000
197	A	240	LEU	0	-0.076	-0.044	39.940	0.002	0.002	0.000	0.000	0.000	0.000
198	A	241	ASP	-1	-0.952	-0.952	42.992	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	242	LEU	0	-0.067	-0.034	45.218	0.003	0.003	0.000	0.000	0.000	0.000
200	A	243	LEU	0	-0.057	-0.025	44.712	0.002	0.002	0.000	0.000	0.000	0.000
201	A	244	GLY	0	0.076	0.033	45.229	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	245	PRO	0	-0.062	-0.045	44.744	0.002	0.002	0.000	0.000	0.000	0.000
203	A	246	THR	0	-0.023	-0.014	47.641	0.001	0.001	0.000	0.000	0.000	0.000
204	A	247	ASP	-1	-0.884	-0.933	49.906	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	248	VAL	0	0.051	0.012	48.748	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	249	ASP	-1	-0.915	-0.960	50.922	-0.041	-0.041	0.000	0.000	0.000	0.000
207	A	250	ALA	0	0.063	0.026	48.996	0.000	0.000	0.000	0.000	0.000	0.000
208	A	251	LEU	0	0.004	0.014	46.909	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	252	MET	0	-0.056	-0.028	49.759	0.001	0.001	0.000	0.000	0.000	0.000
210	A	253	SER	0	-0.069	-0.039	51.696	0.001	0.001	0.000	0.000	0.000	0.000
211	A	254	MET	0	0.034	0.027	47.810	0.001	0.001	0.000	0.000	0.000	0.000
212	A	255	LEU	0	0.018	-0.003	49.796	0.001	0.001	0.000	0.000	0.000	0.000
213	A	256	ARG	1	0.870	0.931	52.712	0.042	0.042	0.000	0.000	0.000	0.000
214	A	257	SER	0	-0.081	-0.038	53.247	0.001	0.001	0.000	0.000	0.000	0.000
215	A	258	LEU	0	0.027	0.016	48.809	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	259	SER	0	-0.032	-0.030	53.296	0.000	0.000	0.000	0.000	0.000	0.000
217	A	260	ARG	1	0.837	0.955	51.035	0.051	0.051	0.000	0.000	0.000	0.000
218	A	261	VAL	0	0.044	-0.004	55.101	0.000	0.000	0.000	0.000	0.000	0.000
219	A	262	ASP	-1	-0.840	-0.914	55.531	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	263	LEU	0	0.033	0.020	50.216	0.000	0.000	0.000	0.000	0.000	0.000
221	A	264	GLN	0	-0.002	0.011	53.656	0.001	0.001	0.000	0.000	0.000	0.000
222	A	265	ARG	1	0.882	0.930	55.405	0.036	0.036	0.000	0.000	0.000	0.000
223	A	266	GLN	0	0.062	0.042	53.434	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	267	VAL	0	0.066	0.044	50.839	0.000	0.000	0.000	0.000	0.000	0.000
225	A	268	GLN	0	0.024	0.016	53.519	0.001	0.001	0.000	0.000	0.000	0.000
226	A	269	THR	0	-0.115	-0.067	56.969	0.002	0.002	0.000	0.000	0.000	0.000
227	A	270	LEU	0	-0.020	-0.004	50.737	0.001	0.001	0.000	0.000	0.000	0.000
228	A	271	MET	0	-0.078	-0.008	50.264	-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)