FMO DATABASE

FMODB ID: 72G3K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4446999.989626
FMO2-HF: Nuclear repulsion	4309683.312366
FMO2-HF: Total energy	-137316.67726
FMO2-MP2: Total energy	-137724.501594

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.
-17.105	-13.946	1.963	-1.783	-3.338	0.019

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 : 0.048 / q_NPA : 0.011

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	-0.028	-0.008	3.827	0.431	2.293	-0.004	-0.921	-0.936	0.004
4	A	31	SER	0	0.010	0.005	7.016	-0.802	-0.802	0.000	0.000	0.000	0.000
5	A	32	VAL	0	0.002	0.003	9.635	-0.137	-0.137	0.000	0.000	0.000	0.000
6	A	33	ASP	-1	-0.818	-0.901	13.079	1.371	1.371	0.000	0.000	0.000	0.000
7	A	34	LEU	0	-0.009	-0.003	15.769	-0.073	-0.073	0.000	0.000	0.000	0.000
8	A	35	PRO	0	0.007	0.007	18.670	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	36	GLY	0	-0.010	-0.013	21.862	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	37	GLU	-1	-0.977	-0.997	20.941	0.508	0.508	0.000	0.000	0.000	0.000
11	A	38	MET	0	-0.020	0.009	17.512	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	39	LYS	1	0.830	0.893	12.912	-1.501	-1.501	0.000	0.000	0.000	0.000
13	A	40	VAL	0	-0.020	0.008	11.491	-0.144	-0.144	0.000	0.000	0.000	0.000
14	A	41	LEU	0	-0.028	-0.015	5.949	0.321	0.321	0.000	0.000	0.000	0.000
15	A	42	VAL	0	0.006	0.002	7.584	-0.697	-0.697	0.000	0.000	0.000	0.000
16	A	43	SER	0	0.006	-0.013	4.893	1.893	1.893	0.000	0.000	0.000	0.000
17	A	44	LYS	1	0.831	0.915	2.540	-13.619	-12.564	1.968	-0.845	-2.178	0.015
18	A	45	GLU	-1	-0.882	-0.942	4.513	-3.151	-2.909	-0.001	-0.017	-0.224	0.000
19	A	46	LYS	1	0.788	0.914	7.664	0.107	0.107	0.000	0.000	0.000	0.000
20	A	47	ASN	0	0.031	-0.002	9.396	-0.177	-0.177	0.000	0.000	0.000	0.000
21	A	48	LYS	1	0.815	0.875	10.254	1.260	1.260	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.829	-0.885	13.230	-0.804	-0.804	0.000	0.000	0.000	0.000
23	A	50	GLY	0	0.013	0.013	14.237	0.131	0.131	0.000	0.000	0.000	0.000
24	A	51	LYS	1	0.799	0.890	13.659	0.462	0.462	0.000	0.000	0.000	0.000
25	A	52	TYR	0	-0.002	0.004	9.310	-0.198	-0.198	0.000	0.000	0.000	0.000
26	A	53	ASP	-1	-0.834	-0.911	7.467	-1.982	-1.982	0.000	0.000	0.000	0.000
27	A	54	LEU	0	-0.045	-0.025	8.908	0.494	0.494	0.000	0.000	0.000	0.000
28	A	55	ILE	0	-0.027	-0.014	6.537	-0.357	-0.357	0.000	0.000	0.000	0.000
29	A	56	ALA	0	0.062	0.030	9.954	0.461	0.461	0.000	0.000	0.000	0.000
30	A	57	THR	0	-0.053	-0.031	12.476	-0.198	-0.198	0.000	0.000	0.000	0.000
31	A	58	VAL	0	0.024	0.015	14.571	0.099	0.099	0.000	0.000	0.000	0.000
32	A	59	ASP	-1	-0.835	-0.913	18.333	0.154	0.154	0.000	0.000	0.000	0.000
33	A	60	LYS	1	0.799	0.884	18.311	-0.223	-0.223	0.000	0.000	0.000	0.000
34	A	61	LEU	0	-0.004	0.025	17.930	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	62	GLU	-1	-0.833	-0.911	10.479	-0.472	-0.472	0.000	0.000	0.000	0.000
36	A	63	LEU	0	-0.019	-0.006	13.429	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	64	LYS	1	0.886	0.920	8.635	1.025	1.025	0.000	0.000	0.000	0.000
38	A	65	GLY	0	0.043	0.015	12.378	0.067	0.067	0.000	0.000	0.000	0.000
39	A	66	THR	0	-0.009	0.003	12.518	-0.116	-0.116	0.000	0.000	0.000	0.000
40	A	67	SER	0	-0.029	-0.013	14.062	0.037	0.037	0.000	0.000	0.000	0.000
41	A	68	ASP	-1	-0.788	-0.885	14.638	-0.243	-0.243	0.000	0.000	0.000	0.000
42	A	69	LYS	1	0.858	0.926	15.977	-0.197	-0.197	0.000	0.000	0.000	0.000
43	A	70	ASN	0	0.074	0.029	10.616	-0.116	-0.116	0.000	0.000	0.000	0.000
44	A	71	ASN	0	0.001	0.009	12.338	0.224	0.224	0.000	0.000	0.000	0.000
45	A	72	GLY	0	0.062	0.025	13.377	0.138	0.138	0.000	0.000	0.000	0.000
46	A	73	SER	0	-0.051	-0.024	14.336	-0.107	-0.107	0.000	0.000	0.000	0.000
47	A	74	GLY	0	0.002	0.003	16.596	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	75	VAL	0	-0.034	-0.017	17.996	0.039	0.039	0.000	0.000	0.000	0.000
49	A	76	LEU	0	-0.006	-0.001	12.799	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	77	GLU	-1	-0.922	-0.964	16.714	-0.068	-0.068	0.000	0.000	0.000	0.000
51	A	78	GLY	0	0.043	0.012	16.757	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	79	VAL	0	-0.060	-0.024	18.818	0.029	0.029	0.000	0.000	0.000	0.000
53	A	80	LYS	1	0.854	0.914	21.077	0.000	0.000	0.000	0.000	0.000	0.000
54	A	81	ALA	0	0.036	0.008	23.390	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	82	ASP	-1	-0.766	-0.830	25.045	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	83	LYS	1	0.840	0.897	26.041	0.143	0.143	0.000	0.000	0.000	0.000
57	A	84	SER	0	-0.079	-0.055	26.951	0.001	0.001	0.000	0.000	0.000	0.000
58	A	85	LYS	1	0.884	0.942	23.830	0.137	0.137	0.000	0.000	0.000	0.000
59	A	86	VAL	0	-0.006	-0.002	20.968	0.029	0.029	0.000	0.000	0.000	0.000
60	A	87	LYS	1	0.888	0.938	20.919	-0.082	-0.082	0.000	0.000	0.000	0.000
61	A	88	LEU	0	0.022	0.017	16.498	0.028	0.028	0.000	0.000	0.000	0.000
62	A	89	THR	0	0.006	-0.003	19.648	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	90	ILE	0	-0.003	0.005	16.241	0.025	0.025	0.000	0.000	0.000	0.000
64	A	91	SER	0	0.019	-0.004	20.312	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	92	ASP	-1	-0.804	-0.914	21.015	0.279	0.279	0.000	0.000	0.000	0.000
66	A	93	ASP	-1	-0.775	-0.877	21.120	0.448	0.448	0.000	0.000	0.000	0.000
67	A	94	LEU	0	0.012	0.015	17.066	0.053	0.053	0.000	0.000	0.000	0.000
68	A	95	GLY	0	-0.062	-0.021	20.854	0.029	0.029	0.000	0.000	0.000	0.000
69	A	96	GLN	0	-0.062	-0.057	23.960	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	97	THR	0	0.002	0.014	20.337	0.020	0.020	0.000	0.000	0.000	0.000
71	A	98	THR	0	-0.003	-0.016	23.071	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	99	LEU	0	-0.007	0.005	21.285	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	100	GLU	-1	-0.811	-0.893	24.059	0.075	0.075	0.000	0.000	0.000	0.000
74	A	101	VAL	0	0.013	0.006	24.762	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	102	PHE	0	0.037	0.017	26.087	0.003	0.003	0.000	0.000	0.000	0.000
76	A	103	LYS	1	0.845	0.899	28.402	0.012	0.012	0.000	0.000	0.000	0.000
77	A	104	GLU	-1	-0.803	-0.884	28.878	-0.145	-0.145	0.000	0.000	0.000	0.000
78	A	105	ASP	-1	-0.774	-0.887	29.341	-0.082	-0.082	0.000	0.000	0.000	0.000
79	A	106	GLY	0	-0.050	-0.017	28.058	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	107	LYS	1	0.831	0.913	28.726	0.093	0.093	0.000	0.000	0.000	0.000
81	A	108	THR	0	-0.007	-0.009	31.555	0.015	0.015	0.000	0.000	0.000	0.000
82	A	109	LEU	0	-0.012	-0.006	29.888	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	110	VAL	0	0.007	0.007	30.845	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	111	SER	0	-0.039	-0.025	29.431	0.015	0.015	0.000	0.000	0.000	0.000
85	A	112	LYS	1	0.884	0.939	28.568	-0.114	-0.114	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.913	0.975	24.151	-0.345	-0.345	0.000	0.000	0.000	0.000
87	A	114	VAL	0	0.015	0.013	26.499	0.012	0.012	0.000	0.000	0.000	0.000
88	A	115	THR	0	-0.046	-0.041	25.149	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	116	SER	0	0.048	0.035	25.577	0.013	0.013	0.000	0.000	0.000	0.000
90	A	117	LYS	1	0.856	0.924	22.892	-0.523	-0.523	0.000	0.000	0.000	0.000
91	A	118	ASP	-1	-0.818	-0.872	26.021	0.335	0.335	0.000	0.000	0.000	0.000
92	A	119	LYS	1	0.868	0.923	26.663	-0.409	-0.409	0.000	0.000	0.000	0.000
93	A	120	SER	0	-0.065	-0.035	28.774	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	121	SER	0	0.001	-0.026	29.483	0.015	0.015	0.000	0.000	0.000	0.000
95	A	122	THR	0	-0.014	-0.014	30.730	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.824	-0.889	30.804	0.216	0.216	0.000	0.000	0.000	0.000
97	A	124	GLU	-1	-0.864	-0.944	32.259	0.107	0.107	0.000	0.000	0.000	0.000
98	A	125	LYS	1	0.856	0.899	32.893	-0.102	-0.102	0.000	0.000	0.000	0.000
99	A	126	PHE	0	0.004	-0.009	32.976	0.002	0.002	0.000	0.000	0.000	0.000
100	A	127	ASN	0	0.048	0.021	36.782	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	128	GLU	-1	-0.827	-0.916	36.977	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	129	LYS	1	0.774	0.879	39.048	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	130	GLY	0	-0.019	-0.004	36.351	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	131	GLU	-1	-0.860	-0.902	37.203	0.027	0.027	0.000	0.000	0.000	0.000
105	A	132	LEU	0	-0.019	-0.013	36.897	0.003	0.003	0.000	0.000	0.000	0.000
106	A	133	SER	0	0.016	0.008	39.060	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	134	GLU	-1	-0.846	-0.911	37.896	0.103	0.103	0.000	0.000	0.000	0.000
108	A	135	LYS	1	0.893	0.976	35.662	-0.131	-0.131	0.000	0.000	0.000	0.000
109	A	136	LYS	1	0.818	0.903	34.149	-0.193	-0.193	0.000	0.000	0.000	0.000
110	A	137	ILE	0	-0.031	-0.011	35.345	0.007	0.007	0.000	0.000	0.000	0.000
111	A	138	THR	0	-0.020	-0.012	33.345	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	139	ARG	1	0.901	0.934	33.949	-0.159	-0.159	0.000	0.000	0.000	0.000
113	A	140	ALA	0	0.056	0.029	33.285	0.007	0.007	0.000	0.000	0.000	0.000
114	A	141	ASP	-1	-0.850	-0.896	34.326	0.218	0.218	0.000	0.000	0.000	0.000
115	A	142	LYS	1	0.899	0.943	31.755	-0.302	-0.302	0.000	0.000	0.000	0.000
116	A	143	SER	0	-0.087	-0.037	36.250	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	144	SER	0	0.017	-0.013	37.882	0.006	0.006	0.000	0.000	0.000	0.000
118	A	145	THR	0	-0.035	-0.013	39.395	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	146	GLU	-1	-0.892	-0.949	39.673	0.130	0.130	0.000	0.000	0.000	0.000
120	A	147	GLU	-1	-0.824	-0.898	41.229	0.089	0.089	0.000	0.000	0.000	0.000
121	A	148	LYS	1	0.836	0.906	41.575	-0.093	-0.093	0.000	0.000	0.000	0.000
122	A	149	PHE	0	0.002	-0.003	42.248	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	150	ASN	0	0.048	0.016	44.445	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	151	GLU	-1	-0.806	-0.907	44.047	0.017	0.017	0.000	0.000	0.000	0.000
125	A	152	LYS	1	0.762	0.867	46.512	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	153	GLY	0	0.036	0.027	45.338	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	154	GLU	-1	-0.890	-0.929	46.335	0.041	0.041	0.000	0.000	0.000	0.000
128	A	155	LEU	0	-0.051	-0.024	46.722	0.002	0.002	0.000	0.000	0.000	0.000
129	A	156	SER	0	0.032	0.022	47.663	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	157	GLU	-1	-0.902	-0.939	45.968	0.081	0.081	0.000	0.000	0.000	0.000
131	A	158	LYS	1	0.888	0.945	45.734	-0.091	-0.091	0.000	0.000	0.000	0.000
132	A	159	LYS	1	0.860	0.923	43.661	-0.117	-0.117	0.000	0.000	0.000	0.000
133	A	160	ILE	0	-0.020	-0.009	43.994	0.007	0.007	0.000	0.000	0.000	0.000
134	A	161	THR	0	-0.008	-0.005	41.688	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	162	ARG	1	0.904	0.935	42.732	-0.113	-0.113	0.000	0.000	0.000	0.000
136	A	163	ALA	0	0.074	0.029	42.328	0.002	0.002	0.000	0.000	0.000	0.000
137	A	164	ASP	-1	-0.828	-0.888	43.350	0.141	0.141	0.000	0.000	0.000	0.000
138	A	165	LYS	1	0.909	0.947	40.483	-0.192	-0.192	0.000	0.000	0.000	0.000
139	A	166	SER	0	-0.073	-0.042	45.424	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	167	SER	0	-0.049	-0.040	46.191	0.006	0.006	0.000	0.000	0.000	0.000
141	A	168	THR	0	-0.009	0.010	47.898	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	169	GLU	-1	-0.894	-0.932	48.008	0.104	0.104	0.000	0.000	0.000	0.000
143	A	170	GLU	-1	-0.913	-0.967	49.631	0.081	0.081	0.000	0.000	0.000	0.000
144	A	171	LYS	1	0.911	0.942	50.193	-0.069	-0.069	0.000	0.000	0.000	0.000
145	A	172	PHE	0	0.005	-0.012	50.429	0.000	0.000	0.000	0.000	0.000	0.000
146	A	173	ASN	0	0.092	0.050	52.876	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	174	GLU	-1	-0.884	-0.949	52.688	0.038	0.038	0.000	0.000	0.000	0.000
148	A	175	LYS	1	0.736	0.865	54.178	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	176	GLY	0	0.061	0.041	52.927	0.000	0.000	0.000	0.000	0.000	0.000
150	A	177	GLU	-1	-0.874	-0.931	53.935	0.044	0.044	0.000	0.000	0.000	0.000
151	A	178	LEU	0	-0.064	-0.031	54.341	0.000	0.000	0.000	0.000	0.000	0.000
152	A	179	SER	0	-0.029	-0.005	55.898	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	180	GLU	-1	-0.856	-0.916	54.822	0.063	0.063	0.000	0.000	0.000	0.000
154	A	181	LYS	1	0.898	0.954	54.337	-0.072	-0.072	0.000	0.000	0.000	0.000
155	A	182	LYS	1	0.870	0.934	53.291	-0.080	-0.080	0.000	0.000	0.000	0.000
156	A	183	ILE	0	0.018	0.002	52.795	0.005	0.005	0.000	0.000	0.000	0.000
157	A	184	THR	0	0.035	0.014	50.998	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	185	ARG	1	0.929	0.963	50.972	-0.089	-0.089	0.000	0.000	0.000	0.000
159	A	186	ALA	0	0.063	0.035	49.881	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	187	ASP	-1	-0.824	-0.888	51.094	0.101	0.101	0.000	0.000	0.000	0.000
161	A	188	LYS	1	0.807	0.900	50.307	-0.120	-0.120	0.000	0.000	0.000	0.000
162	A	189	SER	0	-0.060	-0.038	54.847	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	190	SER	0	-0.062	-0.050	55.657	0.003	0.003	0.000	0.000	0.000	0.000
164	A	191	THR	0	-0.005	-0.009	56.854	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	192	GLU	-1	-0.850	-0.899	57.088	0.070	0.070	0.000	0.000	0.000	0.000
166	A	193	GLU	-1	-0.783	-0.877	58.632	0.068	0.068	0.000	0.000	0.000	0.000
167	A	194	LYS	1	0.837	0.904	58.997	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	195	PHE	0	-0.027	-0.015	58.406	0.000	0.000	0.000	0.000	0.000	0.000
169	A	196	ASN	0	0.076	0.041	61.697	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	197	GLU	-1	-0.875	-0.952	62.466	0.037	0.037	0.000	0.000	0.000	0.000
171	A	198	LYS	1	0.804	0.900	63.310	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	199	GLY	0	0.064	0.049	60.978	0.001	0.001	0.000	0.000	0.000	0.000
173	A	200	GLU	-1	-0.930	-0.954	61.817	0.049	0.049	0.000	0.000	0.000	0.000
174	A	201	LEU	0	-0.070	-0.040	62.613	0.000	0.000	0.000	0.000	0.000	0.000
175	A	202	SER	0	-0.034	-0.014	64.589	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	203	GLU	-1	-0.860	-0.940	64.205	0.054	0.054	0.000	0.000	0.000	0.000
177	A	204	LYS	1	0.920	0.963	62.328	-0.063	-0.063	0.000	0.000	0.000	0.000
178	A	205	LYS	1	0.879	0.928	62.621	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	206	ILE	0	0.000	0.006	61.635	0.004	0.004	0.000	0.000	0.000	0.000
180	A	207	THR	0	0.005	-0.016	59.795	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	208	ARG	1	0.871	0.913	60.460	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	209	ALA	0	0.059	0.023	59.145	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	210	ASP	-1	-0.827	-0.877	60.545	0.073	0.073	0.000	0.000	0.000	0.000
184	A	211	LYS	1	0.915	0.952	59.397	-0.084	-0.084	0.000	0.000	0.000	0.000
185	A	212	SER	0	-0.071	-0.036	64.133	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	213	SER	0	-0.047	-0.042	64.911	0.002	0.002	0.000	0.000	0.000	0.000
187	A	214	THR	0	0.002	0.002	66.142	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	215	GLU	-1	-0.855	-0.898	66.253	0.054	0.054	0.000	0.000	0.000	0.000
189	A	216	GLU	-1	-0.909	-0.963	67.396	0.056	0.056	0.000	0.000	0.000	0.000
190	A	217	LYS	1	0.878	0.933	67.996	-0.045	-0.045	0.000	0.000	0.000	0.000
191	A	218	PHE	0	0.034	0.013	67.071	0.000	0.000	0.000	0.000	0.000	0.000
192	A	219	ASN	0	0.012	0.009	71.175	0.000	0.000	0.000	0.000	0.000	0.000
193	A	220	GLU	-1	-0.863	-0.937	70.910	0.034	0.034	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.755	0.858	71.897	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	222	GLY	0	0.048	0.039	70.344	0.000	0.000	0.000	0.000	0.000	0.000
196	A	223	GLU	-1	-0.841	-0.897	71.383	0.038	0.038	0.000	0.000	0.000	0.000
197	A	224	LEU	0	-0.031	-0.019	71.419	0.000	0.000	0.000	0.000	0.000	0.000
198	A	225	SER	0	0.022	0.013	73.410	0.000	0.000	0.000	0.000	0.000	0.000
199	A	226	GLU	-1	-0.836	-0.911	73.426	0.040	0.040	0.000	0.000	0.000	0.000
200	A	227	LYS	1	0.868	0.943	71.442	-0.048	-0.048	0.000	0.000	0.000	0.000
201	A	228	LYS	1	0.898	0.931	71.365	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	229	ILE	0	-0.009	0.005	70.692	0.002	0.002	0.000	0.000	0.000	0.000
203	A	230	THR	0	-0.018	-0.022	69.236	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	231	ARG	1	0.915	0.945	69.538	-0.049	-0.049	0.000	0.000	0.000	0.000
205	A	232	ALA	0	0.061	0.022	68.211	0.000	0.000	0.000	0.000	0.000	0.000
206	A	233	ASP	-1	-0.808	-0.878	69.181	0.056	0.056	0.000	0.000	0.000	0.000
207	A	234	LYS	1	0.834	0.915	67.261	-0.063	-0.063	0.000	0.000	0.000	0.000
208	A	235	SER	0	-0.030	-0.006	71.925	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	236	SER	0	-0.047	-0.038	73.446	0.002	0.002	0.000	0.000	0.000	0.000
210	A	237	THR	0	-0.016	-0.010	75.039	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	238	GLU	-1	-0.847	-0.904	75.282	0.043	0.043	0.000	0.000	0.000	0.000
212	A	239	GLU	-1	-0.833	-0.918	76.553	0.045	0.045	0.000	0.000	0.000	0.000
213	A	240	LYS	1	0.891	0.942	76.976	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	241	PHE	0	-0.028	-0.012	76.127	0.000	0.000	0.000	0.000	0.000	0.000
215	A	242	ASN	0	-0.024	-0.024	79.993	0.000	0.000	0.000	0.000	0.000	0.000
216	A	243	GLU	-1	-0.826	-0.914	80.973	0.033	0.033	0.000	0.000	0.000	0.000
217	A	244	LYS	1	0.798	0.883	82.175	-0.032	-0.032	0.000	0.000	0.000	0.000
218	A	245	GLY	0	0.012	0.015	79.695	0.001	0.001	0.000	0.000	0.000	0.000
219	A	246	GLU	-1	-0.815	-0.863	80.486	0.035	0.035	0.000	0.000	0.000	0.000
220	A	247	VAL	0	-0.039	-0.026	79.984	0.000	0.000	0.000	0.000	0.000	0.000
221	A	248	SER	0	0.028	0.017	82.359	0.000	0.000	0.000	0.000	0.000	0.000
222	A	249	GLU	-1	-0.920	-0.970	82.202	0.032	0.032	0.000	0.000	0.000	0.000
223	A	250	LYS	1	0.858	0.922	80.149	-0.041	-0.041	0.000	0.000	0.000	0.000
224	A	251	ILE	0	0.011	0.013	79.765	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	252	ILE	0	-0.038	-0.016	79.377	0.002	0.002	0.000	0.000	0.000	0.000
226	A	253	THR	0	-0.006	0.002	77.314	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	254	ARG	1	0.855	0.905	77.975	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	255	ALA	0	0.045	0.013	76.060	0.000	0.000	0.000	0.000	0.000	0.000
229	A	256	ASP	-1	-0.768	-0.854	77.176	0.041	0.041	0.000	0.000	0.000	0.000
230	A	257	GLY	0	0.016	0.008	78.898	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	258	THR	0	-0.092	-0.037	79.823	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	259	ARG	1	0.872	0.919	80.987	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	260	LEU	0	-0.022	0.003	83.178	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	261	GLU	-1	-0.840	-0.925	83.746	0.034	0.034	0.000	0.000	0.000	0.000
235	A	262	TYR	0	-0.039	-0.040	84.609	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	263	THR	0	0.040	0.010	85.682	0.000	0.000	0.000	0.000	0.000	0.000
237	A	264	GLY	0	0.014	0.004	87.961	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	265	ILE	0	-0.079	-0.025	84.954	0.000	0.000	0.000	0.000	0.000	0.000
239	A	266	LYS	1	0.843	0.913	88.645	-0.029	-0.029	0.000	0.000	0.000	0.000
240	A	267	SER	0	0.032	-0.015	88.771	0.001	0.001	0.000	0.000	0.000	0.000
241	A	268	ASP	-1	-0.858	-0.891	90.154	0.031	0.031	0.000	0.000	0.000	0.000
242	A	269	GLY	0	-0.010	0.002	89.671	0.000	0.000	0.000	0.000	0.000	0.000
243	A	270	SER	0	-0.075	-0.060	90.733	0.000	0.000	0.000	0.000	0.000	0.000
244	A	271	GLY	0	0.061	0.024	91.077	0.000	0.000	0.000	0.000	0.000	0.000
245	A	272	LYS	1	0.875	0.944	91.593	-0.027	-0.027	0.000	0.000	0.000	0.000
246	A	273	ALA	0	0.000	-0.005	89.954	0.001	0.001	0.000	0.000	0.000	0.000
247	A	274	LYS	1	0.846	0.928	88.941	-0.029	-0.029	0.000	0.000	0.000	0.000
248	A	275	GLU	-1	-0.724	-0.832	87.554	0.036	0.036	0.000	0.000	0.000	0.000
249	A	276	VAL	0	-0.012	0.001	85.336	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	277	LEU	0	-0.011	-0.017	85.875	0.001	0.001	0.000	0.000	0.000	0.000
251	A	278	LYS	1	0.845	0.909	82.898	-0.039	-0.039	0.000	0.000	0.000	0.000
252	A	279	GLY	0	0.015	0.018	87.185	0.000	0.000	0.000	0.000	0.000	0.000
253	A	280	TYR	0	-0.060	-0.026	89.740	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	281	VAL	0	-0.004	-0.005	89.658	0.001	0.001	0.000	0.000	0.000	0.000
255	A	282	LEU	0	-0.013	0.009	91.754	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	283	GLU	-1	-0.784	-0.903	92.373	0.027	0.027	0.000	0.000	0.000	0.000
257	A	284	GLY	0	0.002	0.002	94.359	0.000	0.000	0.000	0.000	0.000	0.000
258	A	285	THR	0	-0.001	0.012	94.224	0.000	0.000	0.000	0.000	0.000	0.000
259	A	286	LEU	0	-0.048	-0.012	88.884	0.001	0.001	0.000	0.000	0.000	0.000
260	A	287	THR	0	0.001	-0.008	92.372	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	288	ALA	0	0.081	0.029	90.748	0.001	0.001	0.000	0.000	0.000	0.000
262	A	289	GLU	-1	-0.925	-0.957	90.459	0.035	0.035	0.000	0.000	0.000	0.000
263	A	290	LYS	1	0.860	0.930	91.227	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	291	THR	0	0.044	0.036	89.636	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	292	THR	0	-0.009	-0.011	92.119	0.000	0.000	0.000	0.000	0.000	0.000
266	A	293	LEU	0	-0.025	0.000	90.780	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	294	VAL	0	-0.009	-0.013	95.412	0.000	0.000	0.000	0.000	0.000	0.000
268	A	295	VAL	0	-0.007	0.004	98.687	0.000	0.000	0.000	0.000	0.000	0.000
269	A	296	LYS	1	0.970	0.987	100.619	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	297	GLU	-1	-0.824	-0.914	104.404	0.022	0.022	0.000	0.000	0.000	0.000
271	A	298	GLY	0	0.009	0.015	106.998	0.000	0.000	0.000	0.000	0.000	0.000
272	A	299	THR	0	-0.037	-0.035	110.101	0.000	0.000	0.000	0.000	0.000	0.000
273	A	300	VAL	0	-0.010	0.020	106.172	0.000	0.000	0.000	0.000	0.000	0.000
274	A	301	THR	0	-0.061	-0.062	104.704	0.000	0.000	0.000	0.000	0.000	0.000
275	A	302	LEU	0	0.010	0.021	98.766	0.000	0.000	0.000	0.000	0.000	0.000
276	A	303	SER	0	-0.055	-0.057	99.120	0.000	0.000	0.000	0.000	0.000	0.000
277	A	304	LYS	1	0.891	0.927	89.454	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	305	ASN	0	0.024	0.011	94.623	0.000	0.000	0.000	0.000	0.000	0.000
279	A	306	ILE	0	-0.007	-0.010	87.872	0.001	0.001	0.000	0.000	0.000	0.000
280	A	307	SER	0	0.061	0.035	88.970	0.000	0.000	0.000	0.000	0.000	0.000
281	A	308	LYS	1	0.909	0.949	86.079	-0.040	-0.040	0.000	0.000	0.000	0.000
282	A	309	SER	0	-0.027	-0.012	84.556	0.001	0.001	0.000	0.000	0.000	0.000
283	A	310	GLY	0	-0.019	-0.009	84.486	0.001	0.001	0.000	0.000	0.000	0.000
284	A	311	GLU	-1	-0.974	-0.978	85.969	0.040	0.040	0.000	0.000	0.000	0.000
285	A	312	VAL	0	-0.009	-0.008	88.691	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	313	SER	0	0.011	-0.001	91.092	0.000	0.000	0.000	0.000	0.000	0.000
287	A	314	VAL	0	-0.040	-0.017	94.818	0.000	0.000	0.000	0.000	0.000	0.000
288	A	315	GLU	-1	-0.823	-0.866	97.666	0.030	0.030	0.000	0.000	0.000	0.000
289	A	316	LEU	0	-0.006	-0.020	101.370	0.000	0.000	0.000	0.000	0.000	0.000
290	A	317	ASN	0	0.010	0.013	104.399	0.000	0.000	0.000	0.000	0.000	0.000
291	A	318	ASP	-1	-0.688	-0.829	107.792	0.022	0.022	0.000	0.000	0.000	0.000
292	A	319	THR	0	-0.032	-0.027	110.768	0.000	0.000	0.000	0.000	0.000	0.000
293	A	320	ASP	-1	-0.759	-0.846	113.458	0.020	0.020	0.000	0.000	0.000	0.000
294	A	321	SER	0	-0.038	-0.036	116.046	0.000	0.000	0.000	0.000	0.000	0.000
295	A	322	SER	0	-0.038	-0.012	118.839	0.000	0.000	0.000	0.000	0.000	0.000
296	A	323	ALA	0	0.037	0.012	118.439	0.000	0.000	0.000	0.000	0.000	0.000
297	A	324	ALA	0	-0.020	-0.005	118.221	0.000	0.000	0.000	0.000	0.000	0.000
298	A	325	THR	0	-0.052	-0.051	116.195	0.000	0.000	0.000	0.000	0.000	0.000
299	A	326	LYS	1	0.822	0.922	113.545	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	327	LYS	1	0.812	0.909	109.143	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	328	THR	0	-0.025	-0.019	109.168	0.000	0.000	0.000	0.000	0.000	0.000
302	A	329	ALA	0	0.010	-0.012	104.213	0.000	0.000	0.000	0.000	0.000	0.000
303	A	330	ALA	0	0.000	0.015	104.148	0.000	0.000	0.000	0.000	0.000	0.000
304	A	331	TRP	0	0.034	0.018	93.854	0.000	0.000	0.000	0.000	0.000	0.000
305	A	332	ASN	0	-0.013	-0.013	96.765	0.000	0.000	0.000	0.000	0.000	0.000
306	A	333	SER	0	0.043	0.013	93.535	0.000	0.000	0.000	0.000	0.000	0.000
307	A	334	GLY	0	0.010	0.012	92.823	0.001	0.001	0.000	0.000	0.000	0.000
308	A	335	THR	0	-0.043	-0.029	92.634	0.001	0.001	0.000	0.000	0.000	0.000
309	A	336	SER	0	-0.012	0.002	90.463	0.000	0.000	0.000	0.000	0.000	0.000
310	A	337	THR	0	-0.001	-0.006	93.525	0.000	0.000	0.000	0.000	0.000	0.000
311	A	338	LEU	0	-0.025	-0.007	96.864	0.000	0.000	0.000	0.000	0.000	0.000
312	A	339	THR	0	-0.001	0.003	100.230	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	340	ILE	0	0.006	-0.005	103.216	0.000	0.000	0.000	0.000	0.000	0.000
314	A	341	THR	0	-0.018	-0.023	106.104	0.000	0.000	0.000	0.000	0.000	0.000
315	A	342	VAL	0	0.012	0.000	109.778	0.000	0.000	0.000	0.000	0.000	0.000
316	A	343	ASN	0	0.005	0.013	113.141	0.000	0.000	0.000	0.000	0.000	0.000
317	A	344	SER	0	-0.018	-0.013	115.099	0.000	0.000	0.000	0.000	0.000	0.000
318	A	345	LYS	1	0.866	0.951	113.145	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	346	LYS	1	0.939	0.987	105.656	-0.028	-0.028	0.000	0.000	0.000	0.000
320	A	347	THR	0	-0.020	-0.017	108.012	0.000	0.000	0.000	0.000	0.000	0.000
321	A	348	LYS	1	0.858	0.918	103.550	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	349	ASP	-1	-0.778	-0.854	99.945	0.031	0.031	0.000	0.000	0.000	0.000
323	A	350	LEU	0	-0.037	-0.015	98.272	0.000	0.000	0.000	0.000	0.000	0.000
324	A	351	VAL	0	0.048	0.035	92.716	0.000	0.000	0.000	0.000	0.000	0.000
325	A	352	PHE	0	-0.017	-0.025	92.268	0.000	0.000	0.000	0.000	0.000	0.000
326	A	353	THR	0	0.009	0.000	88.460	0.001	0.001	0.000	0.000	0.000	0.000
327	A	354	LYS	1	0.962	0.987	83.642	-0.044	-0.044	0.000	0.000	0.000	0.000
328	A	355	GLU	-1	-0.879	-0.955	83.178	0.042	0.042	0.000	0.000	0.000	0.000
329	A	356	ASN	0	-0.082	-0.054	83.995	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	357	THR	0	-0.027	-0.022	86.786	0.000	0.000	0.000	0.000	0.000	0.000
331	A	358	ILE	0	0.005	0.001	89.409	0.000	0.000	0.000	0.000	0.000	0.000
332	A	359	THR	0	-0.009	0.007	92.371	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	360	VAL	0	0.021	0.002	95.102	0.000	0.000	0.000	0.000	0.000	0.000
334	A	361	GLN	0	-0.013	-0.008	98.849	0.001	0.001	0.000	0.000	0.000	0.000
335	A	362	GLN	0	0.047	0.032	100.946	0.000	0.000	0.000	0.000	0.000	0.000
336	A	363	TYR	0	-0.019	-0.035	103.190	0.000	0.000	0.000	0.000	0.000	0.000
337	A	364	ASP	-1	-0.724	-0.846	107.158	0.024	0.024	0.000	0.000	0.000	0.000
338	A	365	SER	0	0.012	0.008	110.082	0.000	0.000	0.000	0.000	0.000	0.000
339	A	366	ASN	0	-0.074	-0.046	113.360	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	367	GLY	0	0.010	0.015	110.940	0.000	0.000	0.000	0.000	0.000	0.000
341	A	368	THR	0	-0.117	-0.074	109.714	0.000	0.000	0.000	0.000	0.000	0.000
342	A	369	LYS	1	0.891	0.928	105.650	-0.026	-0.026	0.000	0.000	0.000	0.000
343	A	370	LEU	0	0.019	0.015	100.400	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	371	GLU	-1	-0.837	-0.913	104.262	0.026	0.026	0.000	0.000	0.000	0.000
345	A	372	GLY	0	-0.020	0.004	102.286	0.000	0.000	0.000	0.000	0.000	0.000
346	A	373	SER	0	-0.037	-0.040	96.690	0.001	0.001	0.000	0.000	0.000	0.000
347	A	374	ALA	0	0.002	0.014	95.195	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	375	VAL	0	-0.012	-0.003	95.516	0.000	0.000	0.000	0.000	0.000	0.000
349	A	376	GLU	-1	-0.870	-0.916	89.040	0.034	0.034	0.000	0.000	0.000	0.000
350	A	377	ILE	0	-0.053	-0.017	93.701	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	378	THR	0	-0.016	-0.032	91.903	0.001	0.001	0.000	0.000	0.000	0.000
352	A	379	LYS	1	0.872	0.915	92.949	-0.025	-0.025	0.000	0.000	0.000	0.000
353	A	380	LEU	0	0.062	0.022	95.507	0.000	0.000	0.000	0.000	0.000	0.000
354	A	381	ASP	-1	-0.873	-0.951	97.161	0.023	0.023	0.000	0.000	0.000	0.000
355	A	382	GLU	-1	-0.794	-0.869	96.568	0.026	0.026	0.000	0.000	0.000	0.000
356	A	383	ILE	0	0.017	0.019	95.449	0.000	0.000	0.000	0.000	0.000	0.000
357	A	384	LYS	1	0.839	0.909	99.748	-0.023	-0.023	0.000	0.000	0.000	0.000
358	A	385	ASN	0	0.026	0.004	102.852	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	386	ALA	0	-0.035	-0.005	101.923	0.000	0.000	0.000	0.000	0.000	0.000
360	A	387	LEU	0	0.004	-0.005	102.069	0.000	0.000	0.000	0.000	0.000	0.000
361	A	388	LYS	1	0.827	0.929	105.487	-0.022	-0.022	0.000	0.000	0.000	0.000

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