FMO DATABASE

FMODB ID: MV36Z

Calculation Name: 2FKJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FKJ

Chain ID: A

ChEMBL ID:

UniProt ID: P0CL66

Base Structure: X-ray

Registration Date: 2023-06-21

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	361
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4443922.1374
FMO2-HF: Nuclear repulsion	4306607.150524
FMO2-HF: Total energy	-137314.986876
FMO2-MP2: Total energy	-137722.492332

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:28:ASN)

Summations of interaction energy for fragment #1(A:28:ASN)

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.
-11.551	-8.624	0.353	-1.074	-2.207	0.005

Interaction energy analysis for fragmet #1(A:28:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / 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	30	VAL	0	-0.052	-0.028	3.859	-0.743	1.119	-0.005	-0.979	-0.878	0.003
4	A	31	SER	0	0.000	0.003	7.148	-0.625	-0.625	0.000	0.000	0.000	0.000
5	A	32	VAL	0	0.017	0.015	9.609	-0.237	-0.237	0.000	0.000	0.000	0.000
6	A	33	ASP	-1	-0.864	-0.939	12.879	1.492	1.492	0.000	0.000	0.000	0.000
7	A	34	LEU	0	-0.037	-0.019	15.481	-0.090	-0.090	0.000	0.000	0.000	0.000
8	A	35	PRO	0	0.009	0.005	18.353	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	36	GLY	0	-0.029	-0.024	21.096	0.004	0.004	0.000	0.000	0.000	0.000
10	A	37	GLU	-1	-0.970	-0.992	20.462	0.610	0.610	0.000	0.000	0.000	0.000
11	A	38	MET	0	-0.016	0.015	16.915	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	39	LYS	1	0.883	0.928	12.718	-1.539	-1.539	0.000	0.000	0.000	0.000
13	A	40	VAL	0	-0.009	0.020	11.291	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	41	LEU	0	-0.035	-0.018	5.658	0.266	0.266	0.000	0.000	0.000	0.000
15	A	42	VAL	0	0.024	0.021	7.833	-0.462	-0.462	0.000	0.000	0.000	0.000
16	A	43	SER	0	-0.010	-0.010	4.835	1.511	1.683	-0.001	-0.023	-0.148	0.000
17	A	44	LYS	1	0.896	0.946	2.742	-8.433	-7.540	0.359	-0.072	-1.181	0.002
18	A	45	GLU	-1	-0.932	-0.970	5.331	-2.291	-2.291	0.000	0.000	0.000	0.000
19	A	46	LYS	1	0.801	0.921	7.543	-0.169	-0.169	0.000	0.000	0.000	0.000
20	A	47	ASN	0	0.054	0.020	9.031	-0.307	-0.307	0.000	0.000	0.000	0.000
21	A	48	LYS	1	0.827	0.894	10.706	0.744	0.744	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.850	-0.907	13.649	-0.463	-0.463	0.000	0.000	0.000	0.000
23	A	50	GLY	0	0.016	0.016	14.385	0.098	0.098	0.000	0.000	0.000	0.000
24	A	51	LYS	1	0.808	0.895	14.091	0.128	0.128	0.000	0.000	0.000	0.000
25	A	52	TYR	0	0.024	0.003	9.449	-0.199	-0.199	0.000	0.000	0.000	0.000
26	A	53	ASP	-1	-0.839	-0.911	7.877	-0.675	-0.675	0.000	0.000	0.000	0.000
27	A	54	LEU	0	-0.028	-0.023	8.657	0.591	0.591	0.000	0.000	0.000	0.000
28	A	55	ILE	0	-0.040	-0.014	6.722	-0.394	-0.394	0.000	0.000	0.000	0.000
29	A	56	ALA	0	0.041	0.020	9.805	0.474	0.474	0.000	0.000	0.000	0.000
30	A	57	THR	0	-0.031	-0.004	12.202	-0.279	-0.279	0.000	0.000	0.000	0.000
31	A	58	VAL	0	0.024	0.000	14.577	0.061	0.061	0.000	0.000	0.000	0.000
32	A	59	ASP	-1	-0.881	-0.925	18.260	0.297	0.297	0.000	0.000	0.000	0.000
33	A	60	LYS	1	0.816	0.892	18.185	-0.332	-0.332	0.000	0.000	0.000	0.000
34	A	61	LEU	0	0.014	0.013	17.910	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	62	GLU	-1	-0.842	-0.908	10.774	0.102	0.102	0.000	0.000	0.000	0.000
36	A	63	LEU	0	-0.015	-0.009	14.316	-0.110	-0.110	0.000	0.000	0.000	0.000
37	A	64	LYS	1	0.894	0.920	8.385	0.443	0.443	0.000	0.000	0.000	0.000
38	A	65	GLY	0	0.027	0.006	12.533	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	66	THR	0	-0.018	-0.003	12.632	0.050	0.050	0.000	0.000	0.000	0.000
40	A	67	SER	0	-0.019	0.003	14.062	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	68	ASP	-1	-0.813	-0.901	14.926	0.058	0.058	0.000	0.000	0.000	0.000
42	A	69	LYS	1	0.865	0.922	16.000	-0.375	-0.375	0.000	0.000	0.000	0.000
43	A	70	ASN	0	0.051	0.023	11.226	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	71	ASN	0	0.004	0.014	12.783	0.209	0.209	0.000	0.000	0.000	0.000
45	A	72	GLY	0	0.054	0.011	12.866	0.102	0.102	0.000	0.000	0.000	0.000
46	A	73	SER	0	-0.059	-0.034	13.845	-0.079	-0.079	0.000	0.000	0.000	0.000
47	A	74	GLY	0	0.029	0.010	15.816	0.015	0.015	0.000	0.000	0.000	0.000
48	A	75	VAL	0	-0.036	-0.021	17.760	0.029	0.029	0.000	0.000	0.000	0.000
49	A	76	LEU	0	-0.017	0.001	12.569	0.002	0.002	0.000	0.000	0.000	0.000
50	A	77	GLU	-1	-0.905	-0.953	16.677	0.095	0.095	0.000	0.000	0.000	0.000
51	A	78	GLY	0	0.041	0.015	16.951	0.012	0.012	0.000	0.000	0.000	0.000
52	A	79	VAL	0	-0.066	-0.028	18.756	0.002	0.002	0.000	0.000	0.000	0.000
53	A	80	LYS	1	0.867	0.930	21.239	-0.125	-0.125	0.000	0.000	0.000	0.000
54	A	81	ALA	0	0.047	0.014	23.346	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	82	ASP	-1	-0.811	-0.849	24.804	0.052	0.052	0.000	0.000	0.000	0.000
56	A	83	LYS	1	0.847	0.891	26.154	0.037	0.037	0.000	0.000	0.000	0.000
57	A	84	SER	0	-0.070	-0.046	27.053	0.009	0.009	0.000	0.000	0.000	0.000
58	A	85	LYS	1	0.932	0.972	24.041	0.006	0.006	0.000	0.000	0.000	0.000
59	A	86	VAL	0	-0.005	0.000	21.026	0.015	0.015	0.000	0.000	0.000	0.000
60	A	87	LYS	1	0.890	0.946	21.114	-0.228	-0.228	0.000	0.000	0.000	0.000
61	A	88	LEU	0	0.000	0.006	16.506	0.006	0.006	0.000	0.000	0.000	0.000
62	A	89	THR	0	-0.020	-0.022	19.201	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	90	ILE	0	0.016	0.014	15.647	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	91	SER	0	-0.005	-0.018	19.707	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	92	ASP	-1	-0.813	-0.906	20.783	0.415	0.415	0.000	0.000	0.000	0.000
66	A	93	ASP	-1	-0.817	-0.897	20.793	0.519	0.519	0.000	0.000	0.000	0.000
67	A	94	LEU	0	-0.043	-0.024	16.915	0.037	0.037	0.000	0.000	0.000	0.000
68	A	95	GLY	0	-0.051	-0.008	20.554	0.030	0.030	0.000	0.000	0.000	0.000
69	A	96	GLN	0	-0.048	-0.038	23.056	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	97	THR	0	-0.005	0.016	19.837	0.042	0.042	0.000	0.000	0.000	0.000
71	A	98	THR	0	0.005	-0.006	22.672	-0.045	-0.045	0.000	0.000	0.000	0.000
72	A	99	LEU	0	-0.004	-0.003	21.047	0.014	0.014	0.000	0.000	0.000	0.000
73	A	100	GLU	-1	-0.797	-0.885	23.816	0.191	0.191	0.000	0.000	0.000	0.000
74	A	101	VAL	0	0.016	0.004	24.748	0.008	0.008	0.000	0.000	0.000	0.000
75	A	102	PHE	0	0.024	0.012	26.145	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	103	LYS	1	0.873	0.910	28.647	-0.060	-0.060	0.000	0.000	0.000	0.000
77	A	104	GLU	-1	-0.820	-0.896	28.914	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	105	ASP	-1	-0.810	-0.911	29.265	0.029	0.029	0.000	0.000	0.000	0.000
79	A	106	GLY	0	-0.051	-0.030	27.984	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	107	LYS	1	0.835	0.917	28.714	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	108	THR	0	-0.002	0.004	31.861	0.010	0.010	0.000	0.000	0.000	0.000
82	A	109	LEU	0	-0.018	-0.011	29.513	0.002	0.002	0.000	0.000	0.000	0.000
83	A	110	VAL	0	0.011	0.009	30.624	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	111	SER	0	-0.033	-0.025	29.176	0.010	0.010	0.000	0.000	0.000	0.000
85	A	112	LYS	1	0.904	0.943	28.356	-0.207	-0.207	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.949	0.986	24.609	-0.422	-0.422	0.000	0.000	0.000	0.000
87	A	114	VAL	0	0.006	0.007	26.184	0.028	0.028	0.000	0.000	0.000	0.000
88	A	115	THR	0	-0.064	-0.032	24.688	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	116	SER	0	0.057	0.029	25.441	0.026	0.026	0.000	0.000	0.000	0.000
90	A	117	LYS	1	0.951	0.955	21.647	-0.643	-0.643	0.000	0.000	0.000	0.000
91	A	118	ASP	-1	-0.868	-0.908	25.898	0.372	0.372	0.000	0.000	0.000	0.000
92	A	119	LYS	1	0.927	0.953	27.015	-0.466	-0.466	0.000	0.000	0.000	0.000
93	A	120	SER	0	-0.072	-0.028	28.744	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	121	SER	0	-0.007	-0.031	29.430	0.019	0.019	0.000	0.000	0.000	0.000
95	A	122	THR	0	0.004	-0.011	30.289	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.903	-0.924	30.519	0.272	0.272	0.000	0.000	0.000	0.000
97	A	124	GLU	-1	-0.870	-0.947	31.936	0.178	0.178	0.000	0.000	0.000	0.000
98	A	125	LYS	1	0.849	0.898	32.762	-0.156	-0.156	0.000	0.000	0.000	0.000
99	A	126	PHE	0	0.009	-0.007	32.736	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	127	ASN	0	0.049	0.045	36.605	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	128	GLU	-1	-0.836	-0.920	37.062	0.059	0.059	0.000	0.000	0.000	0.000
102	A	129	LYS	1	0.800	0.901	38.831	-0.073	-0.073	0.000	0.000	0.000	0.000
103	A	130	GLY	0	-0.017	-0.012	36.479	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	131	GLU	-1	-0.874	-0.924	37.251	0.083	0.083	0.000	0.000	0.000	0.000
105	A	132	LEU	0	-0.015	-0.015	37.059	0.005	0.005	0.000	0.000	0.000	0.000
106	A	133	SER	0	-0.010	0.002	38.588	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	134	GLU	-1	-0.797	-0.894	37.791	0.145	0.145	0.000	0.000	0.000	0.000
108	A	135	LYS	1	0.916	0.978	35.382	-0.185	-0.185	0.000	0.000	0.000	0.000
109	A	136	LYS	1	0.853	0.928	34.037	-0.246	-0.246	0.000	0.000	0.000	0.000
110	A	137	ILE	0	-0.021	-0.008	35.046	0.014	0.014	0.000	0.000	0.000	0.000
111	A	138	THR	0	-0.025	-0.022	33.061	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	139	ARG	1	0.936	0.963	33.953	-0.187	-0.187	0.000	0.000	0.000	0.000
113	A	140	ALA	0	0.063	0.025	33.182	0.007	0.007	0.000	0.000	0.000	0.000
114	A	141	ASP	-1	-0.866	-0.896	34.194	0.243	0.243	0.000	0.000	0.000	0.000
115	A	142	LYS	1	0.904	0.933	31.739	-0.336	-0.336	0.000	0.000	0.000	0.000
116	A	143	SER	0	-0.087	-0.028	36.214	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	144	SER	0	0.037	-0.010	37.576	0.013	0.013	0.000	0.000	0.000	0.000
118	A	145	THR	0	-0.063	-0.010	39.327	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	146	GLU	-1	-0.905	-0.956	39.266	0.170	0.170	0.000	0.000	0.000	0.000
120	A	147	GLU	-1	-0.847	-0.908	40.740	0.126	0.126	0.000	0.000	0.000	0.000
121	A	148	LYS	1	0.836	0.913	41.340	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	149	PHE	0	0.007	0.000	42.018	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	150	ASN	0	0.029	0.009	44.394	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	151	GLU	-1	-0.810	-0.911	44.191	0.070	0.070	0.000	0.000	0.000	0.000
125	A	152	LYS	1	0.834	0.915	46.499	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	153	GLY	0	0.045	0.031	45.590	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	154	GLU	-1	-0.939	-0.961	46.597	0.080	0.080	0.000	0.000	0.000	0.000
128	A	155	LEU	0	-0.042	-0.016	46.399	0.004	0.004	0.000	0.000	0.000	0.000
129	A	156	SER	0	0.012	0.010	46.837	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	157	GLU	-1	-0.901	-0.941	45.505	0.112	0.112	0.000	0.000	0.000	0.000
131	A	158	LYS	1	0.890	0.943	45.408	-0.123	-0.123	0.000	0.000	0.000	0.000
132	A	159	LYS	1	0.855	0.928	43.455	-0.145	-0.145	0.000	0.000	0.000	0.000
133	A	160	ILE	0	-0.036	-0.022	43.684	0.010	0.010	0.000	0.000	0.000	0.000
134	A	161	THR	0	-0.015	-0.017	41.520	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	162	ARG	1	0.921	0.949	42.639	-0.132	-0.132	0.000	0.000	0.000	0.000
136	A	163	ALA	0	0.067	0.024	42.126	0.002	0.002	0.000	0.000	0.000	0.000
137	A	164	ASP	-1	-0.839	-0.889	43.186	0.158	0.158	0.000	0.000	0.000	0.000
138	A	165	LYS	1	0.906	0.940	40.452	-0.206	-0.206	0.000	0.000	0.000	0.000
139	A	166	SER	0	-0.077	-0.036	45.006	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	167	SER	0	-0.035	-0.044	46.056	0.007	0.007	0.000	0.000	0.000	0.000
141	A	168	THR	0	0.012	0.018	47.816	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	169	GLU	-1	-0.887	-0.926	47.628	0.128	0.128	0.000	0.000	0.000	0.000
143	A	170	GLU	-1	-0.907	-0.972	49.300	0.104	0.104	0.000	0.000	0.000	0.000
144	A	171	LYS	1	0.888	0.927	49.986	-0.090	-0.090	0.000	0.000	0.000	0.000
145	A	172	PHE	0	0.048	0.009	49.672	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	173	ASN	0	0.047	0.026	52.870	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	174	GLU	-1	-0.873	-0.949	52.907	0.068	0.068	0.000	0.000	0.000	0.000
148	A	175	LYS	1	0.739	0.854	53.772	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	176	GLY	0	0.070	0.053	52.753	0.000	0.000	0.000	0.000	0.000	0.000
150	A	177	GLU	-1	-0.907	-0.940	53.626	0.067	0.067	0.000	0.000	0.000	0.000
151	A	178	LEU	0	-0.069	-0.036	54.304	0.001	0.001	0.000	0.000	0.000	0.000
152	A	179	SER	0	0.036	0.013	55.611	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	180	GLU	-1	-0.904	-0.934	55.025	0.082	0.082	0.000	0.000	0.000	0.000
154	A	181	LYS	1	0.913	0.964	53.736	-0.092	-0.092	0.000	0.000	0.000	0.000
155	A	182	LYS	1	0.890	0.948	53.199	-0.097	-0.097	0.000	0.000	0.000	0.000
156	A	183	ILE	0	-0.038	-0.016	52.352	0.007	0.007	0.000	0.000	0.000	0.000
157	A	184	THR	0	0.017	0.001	50.632	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	185	ARG	1	0.952	0.970	50.957	-0.100	-0.100	0.000	0.000	0.000	0.000
159	A	186	ALA	0	0.036	0.015	49.685	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	187	ASP	-1	-0.839	-0.890	51.059	0.112	0.112	0.000	0.000	0.000	0.000
161	A	188	LYS	1	0.835	0.914	50.523	-0.133	-0.133	0.000	0.000	0.000	0.000
162	A	189	SER	0	-0.028	-0.020	54.849	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	190	SER	0	-0.053	-0.041	55.581	0.004	0.004	0.000	0.000	0.000	0.000
164	A	191	THR	0	-0.004	-0.012	56.707	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	192	GLU	-1	-0.836	-0.890	57.323	0.086	0.086	0.000	0.000	0.000	0.000
166	A	193	GLU	-1	-0.792	-0.880	58.182	0.084	0.084	0.000	0.000	0.000	0.000
167	A	194	LYS	1	0.852	0.907	58.815	-0.070	-0.070	0.000	0.000	0.000	0.000
168	A	195	PHE	0	0.001	-0.010	58.151	0.000	0.000	0.000	0.000	0.000	0.000
169	A	196	ASN	0	0.052	0.026	61.638	0.000	0.000	0.000	0.000	0.000	0.000
170	A	197	GLU	-1	-0.898	-0.962	61.903	0.057	0.057	0.000	0.000	0.000	0.000
171	A	198	LYS	1	0.866	0.922	62.696	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	199	GLY	0	0.055	0.060	60.492	0.001	0.001	0.000	0.000	0.000	0.000
173	A	200	GLU	-1	-0.935	-0.965	61.295	0.065	0.065	0.000	0.000	0.000	0.000
174	A	201	LEU	0	-0.066	-0.031	62.516	0.001	0.001	0.000	0.000	0.000	0.000
175	A	202	SER	0	0.049	0.026	64.258	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	203	GLU	-1	-0.897	-0.946	63.892	0.067	0.067	0.000	0.000	0.000	0.000
177	A	204	LYS	1	0.902	0.966	61.722	-0.078	-0.078	0.000	0.000	0.000	0.000
178	A	205	LYS	1	0.883	0.927	62.403	-0.072	-0.072	0.000	0.000	0.000	0.000
179	A	206	ILE	0	-0.023	-0.003	61.549	0.004	0.004	0.000	0.000	0.000	0.000
180	A	207	THR	0	0.010	-0.016	59.732	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	208	ARG	1	0.860	0.901	60.408	-0.072	-0.072	0.000	0.000	0.000	0.000
182	A	209	ALA	0	0.053	0.023	58.882	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	210	ASP	-1	-0.843	-0.881	60.282	0.081	0.081	0.000	0.000	0.000	0.000
184	A	211	LYS	1	0.900	0.938	59.680	-0.091	-0.091	0.000	0.000	0.000	0.000
185	A	212	SER	0	-0.058	-0.017	63.741	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	213	SER	0	-0.015	-0.034	64.830	0.003	0.003	0.000	0.000	0.000	0.000
187	A	214	THR	0	-0.019	0.016	66.257	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	215	GLU	-1	-0.867	-0.918	66.224	0.066	0.066	0.000	0.000	0.000	0.000
189	A	216	GLU	-1	-0.910	-0.972	67.180	0.066	0.066	0.000	0.000	0.000	0.000
190	A	217	LYS	1	0.866	0.924	67.790	-0.056	-0.056	0.000	0.000	0.000	0.000
191	A	218	PHE	0	0.023	-0.003	66.690	0.000	0.000	0.000	0.000	0.000	0.000
192	A	219	ASN	0	0.001	0.004	70.662	0.000	0.000	0.000	0.000	0.000	0.000
193	A	220	GLU	-1	-0.883	-0.947	70.907	0.049	0.049	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.750	0.858	71.923	-0.048	-0.048	0.000	0.000	0.000	0.000
195	A	222	GLY	0	0.026	0.023	69.908	0.000	0.000	0.000	0.000	0.000	0.000
196	A	223	GLU	-1	-0.838	-0.893	70.922	0.050	0.050	0.000	0.000	0.000	0.000
197	A	224	LEU	0	-0.030	-0.018	71.457	0.000	0.000	0.000	0.000	0.000	0.000
198	A	225	SER	0	0.011	0.008	73.146	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	226	GLU	-1	-0.836	-0.907	73.162	0.051	0.051	0.000	0.000	0.000	0.000
200	A	227	LYS	1	0.886	0.966	71.314	-0.057	-0.057	0.000	0.000	0.000	0.000
201	A	228	LYS	1	0.916	0.942	71.052	-0.057	-0.057	0.000	0.000	0.000	0.000
202	A	229	ILE	0	-0.035	-0.010	70.603	0.003	0.003	0.000	0.000	0.000	0.000
203	A	230	THR	0	-0.027	-0.013	68.821	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	231	ARG	1	0.891	0.926	69.782	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	232	ALA	0	0.050	0.011	68.324	0.000	0.000	0.000	0.000	0.000	0.000
206	A	233	ASP	-1	-0.846	-0.894	69.311	0.061	0.061	0.000	0.000	0.000	0.000
207	A	234	LYS	1	0.907	0.942	67.018	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	235	SER	0	0.014	0.014	71.970	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	236	SER	0	-0.042	-0.031	73.174	0.002	0.002	0.000	0.000	0.000	0.000
210	A	237	THR	0	-0.016	-0.012	74.768	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	238	GLU	-1	-0.846	-0.899	75.026	0.052	0.052	0.000	0.000	0.000	0.000
212	A	239	GLU	-1	-0.837	-0.931	76.166	0.053	0.053	0.000	0.000	0.000	0.000
213	A	240	LYS	1	0.902	0.950	76.681	-0.047	-0.047	0.000	0.000	0.000	0.000
214	A	241	PHE	0	-0.030	-0.013	75.742	0.000	0.000	0.000	0.000	0.000	0.000
215	A	242	ASN	0	-0.029	-0.027	79.457	0.000	0.000	0.000	0.000	0.000	0.000
216	A	243	GLU	-1	-0.817	-0.912	80.396	0.042	0.042	0.000	0.000	0.000	0.000
217	A	244	LYS	1	0.782	0.876	81.639	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	245	GLY	0	0.015	0.022	79.405	0.001	0.001	0.000	0.000	0.000	0.000
219	A	246	GLU	-1	-0.821	-0.876	80.115	0.043	0.043	0.000	0.000	0.000	0.000
220	A	247	VAL	0	-0.027	-0.014	79.884	0.000	0.000	0.000	0.000	0.000	0.000
221	A	248	SER	0	0.024	0.019	82.245	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	249	GLU	-1	-0.937	-0.974	82.095	0.040	0.040	0.000	0.000	0.000	0.000
223	A	250	LYS	1	0.863	0.918	80.415	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	251	ILE	0	0.019	0.014	79.414	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	252	ILE	0	-0.032	-0.008	79.156	0.002	0.002	0.000	0.000	0.000	0.000
226	A	253	THR	0	-0.017	-0.005	76.921	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	254	ARG	1	0.859	0.905	77.993	-0.042	-0.042	0.000	0.000	0.000	0.000
228	A	255	ALA	0	0.053	0.016	76.176	0.000	0.000	0.000	0.000	0.000	0.000
229	A	256	ASP	-1	-0.798	-0.872	77.184	0.046	0.046	0.000	0.000	0.000	0.000
230	A	257	GLY	0	0.012	0.003	78.509	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	258	THR	0	-0.089	-0.041	79.435	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	259	ARG	1	0.879	0.919	80.746	-0.041	-0.041	0.000	0.000	0.000	0.000
233	A	260	LEU	0	-0.030	-0.003	82.965	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	261	GLU	-1	-0.845	-0.935	83.737	0.041	0.041	0.000	0.000	0.000	0.000
235	A	262	TYR	0	-0.035	-0.039	84.498	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	263	THR	0	0.027	0.007	85.404	0.000	0.000	0.000	0.000	0.000	0.000
237	A	264	GLY	0	-0.005	-0.004	87.385	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	265	ILE	0	-0.077	-0.038	84.820	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	266	LYS	1	0.859	0.921	88.209	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	267	SER	0	0.009	-0.025	88.703	0.001	0.001	0.000	0.000	0.000	0.000
241	A	268	ASP	-1	-0.853	-0.882	90.150	0.037	0.037	0.000	0.000	0.000	0.000
242	A	269	GLY	0	-0.002	-0.004	89.351	0.000	0.000	0.000	0.000	0.000	0.000
243	A	270	SER	0	-0.072	-0.052	90.427	0.000	0.000	0.000	0.000	0.000	0.000
244	A	271	GLY	0	0.055	0.018	90.769	0.001	0.001	0.000	0.000	0.000	0.000
245	A	272	LYS	1	0.934	0.975	91.385	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	273	ALA	0	0.020	0.003	89.763	0.001	0.001	0.000	0.000	0.000	0.000
247	A	274	LYS	1	0.837	0.919	88.653	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	275	GLU	-1	-0.713	-0.814	87.500	0.041	0.041	0.000	0.000	0.000	0.000
249	A	276	VAL	0	-0.005	0.000	85.046	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	277	LEU	0	-0.019	-0.018	85.608	0.001	0.001	0.000	0.000	0.000	0.000
251	A	278	LYS	1	0.890	0.932	82.500	-0.043	-0.043	0.000	0.000	0.000	0.000
252	A	279	GLY	0	0.011	0.021	87.077	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	280	TYR	0	-0.035	-0.017	89.809	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	281	VAL	0	0.003	-0.004	89.330	0.001	0.001	0.000	0.000	0.000	0.000
255	A	282	LEU	0	-0.028	0.008	91.445	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	283	GLU	-1	-0.805	-0.908	92.242	0.033	0.033	0.000	0.000	0.000	0.000
257	A	284	GLY	0	0.019	0.001	93.957	0.000	0.000	0.000	0.000	0.000	0.000
258	A	285	THR	0	-0.055	-0.008	94.348	0.000	0.000	0.000	0.000	0.000	0.000
259	A	286	LEU	0	-0.015	0.001	89.040	0.001	0.001	0.000	0.000	0.000	0.000
260	A	287	THR	0	-0.019	-0.011	92.627	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	288	ALA	0	0.050	0.012	90.839	0.001	0.001	0.000	0.000	0.000	0.000
262	A	289	GLU	-1	-0.953	-0.969	90.366	0.039	0.039	0.000	0.000	0.000	0.000
263	A	290	LYS	1	0.893	0.949	91.092	-0.035	-0.035	0.000	0.000	0.000	0.000
264	A	291	THR	0	0.031	0.027	89.758	0.000	0.000	0.000	0.000	0.000	0.000
265	A	292	THR	0	-0.020	-0.003	92.176	0.000	0.000	0.000	0.000	0.000	0.000
266	A	293	LEU	0	-0.037	-0.024	90.671	0.000	0.000	0.000	0.000	0.000	0.000
267	A	294	VAL	0	0.001	-0.009	95.293	0.000	0.000	0.000	0.000	0.000	0.000
268	A	295	VAL	0	-0.005	0.001	98.351	0.000	0.000	0.000	0.000	0.000	0.000
269	A	296	LYS	1	0.957	0.983	100.378	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	297	GLU	-1	-0.838	-0.923	104.201	0.026	0.026	0.000	0.000	0.000	0.000
271	A	298	GLY	0	0.006	0.014	106.601	0.000	0.000	0.000	0.000	0.000	0.000
272	A	299	THR	0	-0.065	-0.058	109.716	0.000	0.000	0.000	0.000	0.000	0.000
273	A	300	VAL	0	0.000	0.021	105.882	0.000	0.000	0.000	0.000	0.000	0.000
274	A	301	THR	0	-0.072	-0.060	104.279	0.000	0.000	0.000	0.000	0.000	0.000
275	A	302	LEU	0	0.000	0.009	98.628	0.000	0.000	0.000	0.000	0.000	0.000
276	A	303	SER	0	-0.045	-0.032	99.005	0.000	0.000	0.000	0.000	0.000	0.000
277	A	304	LYS	1	0.885	0.928	89.386	-0.039	-0.039	0.000	0.000	0.000	0.000
278	A	305	ASN	0	-0.003	0.003	94.672	0.000	0.000	0.000	0.000	0.000	0.000
279	A	306	ILE	0	-0.001	-0.011	87.782	0.001	0.001	0.000	0.000	0.000	0.000
280	A	307	SER	0	0.058	0.027	88.897	0.000	0.000	0.000	0.000	0.000	0.000
281	A	308	LYS	1	1.028	1.006	85.238	-0.046	-0.046	0.000	0.000	0.000	0.000
282	A	309	SER	0	-0.059	-0.029	84.386	0.001	0.001	0.000	0.000	0.000	0.000
283	A	310	GLY	0	-0.011	-0.007	84.417	0.001	0.001	0.000	0.000	0.000	0.000
284	A	311	GLU	-1	-0.981	-0.978	85.836	0.043	0.043	0.000	0.000	0.000	0.000
285	A	312	VAL	0	-0.002	-0.002	88.554	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	313	SER	0	0.004	-0.009	91.040	0.000	0.000	0.000	0.000	0.000	0.000
287	A	314	VAL	0	-0.026	-0.006	94.827	0.000	0.000	0.000	0.000	0.000	0.000
288	A	315	GLU	-1	-0.829	-0.881	97.624	0.033	0.033	0.000	0.000	0.000	0.000
289	A	316	LEU	0	-0.001	-0.014	101.361	0.000	0.000	0.000	0.000	0.000	0.000
290	A	317	ASN	0	0.008	0.006	104.253	0.000	0.000	0.000	0.000	0.000	0.000
291	A	318	ASP	-1	-0.717	-0.850	107.463	0.025	0.025	0.000	0.000	0.000	0.000
292	A	319	THR	0	-0.037	-0.026	110.585	0.000	0.000	0.000	0.000	0.000	0.000
293	A	320	ASP	-1	-0.797	-0.878	113.398	0.023	0.023	0.000	0.000	0.000	0.000
294	A	321	SER	0	-0.015	-0.016	115.831	0.000	0.000	0.000	0.000	0.000	0.000
295	A	322	SER	0	-0.023	-0.010	118.661	0.000	0.000	0.000	0.000	0.000	0.000
296	A	323	ALA	0	0.030	0.021	118.431	0.000	0.000	0.000	0.000	0.000	0.000
297	A	324	ALA	0	-0.033	-0.009	118.131	0.000	0.000	0.000	0.000	0.000	0.000
298	A	325	THR	0	-0.048	-0.061	115.953	0.000	0.000	0.000	0.000	0.000	0.000
299	A	326	LYS	1	0.868	0.963	112.726	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	327	LYS	1	0.857	0.931	108.871	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	328	THR	0	-0.022	-0.008	109.359	0.000	0.000	0.000	0.000	0.000	0.000
302	A	329	ALA	0	0.016	-0.011	104.346	0.000	0.000	0.000	0.000	0.000	0.000
303	A	330	ALA	0	-0.007	0.020	104.297	0.000	0.000	0.000	0.000	0.000	0.000
304	A	331	TRP	0	0.052	0.023	93.973	0.000	0.000	0.000	0.000	0.000	0.000
305	A	332	ASN	0	-0.006	-0.009	97.067	0.000	0.000	0.000	0.000	0.000	0.000
306	A	333	SER	0	0.017	0.002	93.906	0.000	0.000	0.000	0.000	0.000	0.000
307	A	334	GLY	0	0.011	0.016	93.043	0.001	0.001	0.000	0.000	0.000	0.000
308	A	335	THR	0	-0.018	-0.025	92.344	0.001	0.001	0.000	0.000	0.000	0.000
309	A	336	SER	0	-0.024	0.001	90.376	0.000	0.000	0.000	0.000	0.000	0.000
310	A	337	THR	0	-0.008	-0.005	93.517	0.000	0.000	0.000	0.000	0.000	0.000
311	A	338	LEU	0	-0.006	-0.004	96.807	0.000	0.000	0.000	0.000	0.000	0.000
312	A	339	THR	0	-0.002	0.020	100.075	0.000	0.000	0.000	0.000	0.000	0.000
313	A	340	ILE	0	0.002	-0.009	103.272	0.000	0.000	0.000	0.000	0.000	0.000
314	A	341	THR	0	-0.020	-0.014	106.110	0.000	0.000	0.000	0.000	0.000	0.000
315	A	342	VAL	0	0.012	0.011	109.779	0.000	0.000	0.000	0.000	0.000	0.000
316	A	343	ASN	0	0.029	0.018	112.973	0.000	0.000	0.000	0.000	0.000	0.000
317	A	344	SER	0	-0.024	-0.020	114.657	0.000	0.000	0.000	0.000	0.000	0.000
318	A	345	LYS	1	0.879	0.957	113.155	-0.023	-0.023	0.000	0.000	0.000	0.000
319	A	346	LYS	1	0.960	0.991	105.960	-0.029	-0.029	0.000	0.000	0.000	0.000
320	A	347	THR	0	-0.031	-0.029	108.268	0.000	0.000	0.000	0.000	0.000	0.000
321	A	348	LYS	1	0.858	0.921	103.245	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	349	ASP	-1	-0.762	-0.863	99.504	0.033	0.033	0.000	0.000	0.000	0.000
323	A	350	LEU	0	-0.059	-0.033	98.288	0.000	0.000	0.000	0.000	0.000	0.000
324	A	351	VAL	0	0.022	0.020	92.939	0.000	0.000	0.000	0.000	0.000	0.000
325	A	352	PHE	0	-0.023	-0.031	92.152	0.000	0.000	0.000	0.000	0.000	0.000
326	A	353	THR	0	0.005	0.000	88.441	0.001	0.001	0.000	0.000	0.000	0.000
327	A	354	LYS	1	0.990	0.993	84.103	-0.046	-0.046	0.000	0.000	0.000	0.000
328	A	355	GLU	-1	-0.914	-0.965	83.291	0.045	0.045	0.000	0.000	0.000	0.000
329	A	356	ASN	0	-0.102	-0.069	83.800	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	357	THR	0	-0.037	-0.022	86.692	0.000	0.000	0.000	0.000	0.000	0.000
331	A	358	ILE	0	0.015	0.006	89.416	0.000	0.000	0.000	0.000	0.000	0.000
332	A	359	THR	0	-0.010	0.003	92.552	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	360	VAL	0	0.020	0.003	95.253	0.000	0.000	0.000	0.000	0.000	0.000
334	A	361	GLN	0	0.013	0.011	98.891	0.001	0.001	0.000	0.000	0.000	0.000
335	A	362	GLN	0	0.023	0.029	100.986	0.000	0.000	0.000	0.000	0.000	0.000
336	A	363	TYR	0	-0.014	-0.027	103.243	0.000	0.000	0.000	0.000	0.000	0.000
337	A	364	ASP	-1	-0.756	-0.872	107.112	0.025	0.025	0.000	0.000	0.000	0.000
338	A	365	SER	0	0.002	-0.010	109.998	0.000	0.000	0.000	0.000	0.000	0.000
339	A	366	ASN	0	-0.080	-0.046	113.205	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	367	GLY	0	0.001	0.021	110.817	0.000	0.000	0.000	0.000	0.000	0.000
341	A	368	THR	0	-0.088	-0.054	109.274	0.000	0.000	0.000	0.000	0.000	0.000
342	A	369	LYS	1	0.892	0.934	105.724	-0.027	-0.027	0.000	0.000	0.000	0.000
343	A	370	LEU	0	0.004	0.010	100.427	0.000	0.000	0.000	0.000	0.000	0.000
344	A	371	GLU	-1	-0.841	-0.920	104.237	0.027	0.027	0.000	0.000	0.000	0.000
345	A	372	GLY	0	-0.032	-0.010	102.075	0.000	0.000	0.000	0.000	0.000	0.000
346	A	373	SER	0	-0.037	-0.030	96.335	0.001	0.001	0.000	0.000	0.000	0.000
347	A	374	ALA	0	0.006	0.006	95.064	0.000	0.000	0.000	0.000	0.000	0.000
348	A	375	VAL	0	-0.010	-0.007	95.680	0.000	0.000	0.000	0.000	0.000	0.000
349	A	376	GLU	-1	-0.882	-0.923	88.929	0.038	0.038	0.000	0.000	0.000	0.000
350	A	377	ILE	0	-0.054	-0.020	93.595	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	378	THR	0	-0.043	-0.035	91.437	0.001	0.001	0.000	0.000	0.000	0.000
352	A	379	LYS	1	0.919	0.949	92.813	-0.029	-0.029	0.000	0.000	0.000	0.000
353	A	380	LEU	0	0.059	0.013	95.481	0.000	0.000	0.000	0.000	0.000	0.000
354	A	381	ASP	-1	-0.885	-0.948	97.036	0.027	0.027	0.000	0.000	0.000	0.000
355	A	382	GLU	-1	-0.809	-0.892	96.452	0.029	0.029	0.000	0.000	0.000	0.000
356	A	383	ILE	0	0.030	0.027	95.118	0.000	0.000	0.000	0.000	0.000	0.000
357	A	384	LYS	1	0.884	0.929	99.475	-0.027	-0.027	0.000	0.000	0.000	0.000
358	A	385	ASN	0	0.009	-0.007	102.577	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	386	ALA	0	-0.053	-0.017	101.883	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	387	LEU	0	0.006	-0.004	101.843	0.000	0.000	0.000	0.000	0.000	0.000
361	A	388	LYS	1	0.824	0.928	105.396	-0.026	-0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ASN)