FMO DATABASE

FMODB ID: KG5K3

Calculation Name: 3KDA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KDA

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-23

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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4648781.466401
FMO2-HF: Nuclear repulsion	4530747.481201
FMO2-HF: Total energy	-118033.9852
FMO2-MP2: Total energy	-118379.080571

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:25:ALA)

Summations of interaction energy for fragment #1(A:25:ALA)

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.
3.244	5.354	-0.025	-1.038	-1.047	0.004

Interaction energy analysis for fragmet #1(A:25:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.005

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	27	GLU	-1	-0.837	-0.874	3.788	-0.983	1.118	-0.024	-1.028	-1.049	0.004
4	A	28	PHE	0	-0.005	0.000	5.934	0.559	0.559	0.000	0.000	0.000	0.000
5	A	29	PRO	0	-0.010	0.004	8.192	-0.344	-0.344	0.000	0.000	0.000	0.000
6	A	30	VAL	0	0.046	0.017	8.255	0.068	0.068	0.000	0.000	0.000	0.000
7	A	31	PRO	0	-0.014	0.002	10.805	0.133	0.133	0.000	0.000	0.000	0.000
8	A	32	ASN	0	0.034	-0.002	14.080	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	33	GLY	0	-0.011	-0.001	15.420	0.017	0.017	0.000	0.000	0.000	0.000
10	A	34	PHE	0	-0.056	-0.022	13.527	0.038	0.038	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.840	-0.911	10.940	-0.698	-0.698	0.000	0.000	0.000	0.000
12	A	36	SER	0	-0.035	-0.046	5.952	0.342	0.342	0.000	0.000	0.000	0.000
13	A	37	ALA	0	-0.001	-0.004	8.089	-0.056	-0.056	0.000	0.000	0.000	0.000
14	A	38	TYR	0	0.017	-0.002	4.332	0.343	0.352	-0.001	-0.010	0.002	0.000
15	A	39	ARG	1	0.864	0.929	10.815	0.507	0.507	0.000	0.000	0.000	0.000
16	A	40	GLU	-1	-0.813	-0.877	14.345	-0.418	-0.418	0.000	0.000	0.000	0.000
17	A	41	VAL	0	-0.045	-0.028	16.182	0.041	0.041	0.000	0.000	0.000	0.000
18	A	42	ASP	-1	-0.793	-0.880	19.275	-0.213	-0.213	0.000	0.000	0.000	0.000
19	A	43	GLY	0	0.016	0.006	19.353	0.011	0.011	0.000	0.000	0.000	0.000
20	A	44	VAL	0	-0.026	0.006	16.084	0.011	0.011	0.000	0.000	0.000	0.000
21	A	45	LYS	1	0.860	0.933	9.790	0.430	0.430	0.000	0.000	0.000	0.000
22	A	46	LEU	0	0.004	0.005	12.586	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	47	HIS	1	0.815	0.891	7.294	2.319	2.319	0.000	0.000	0.000	0.000
24	A	48	TYR	0	-0.024	-0.019	10.689	0.204	0.204	0.000	0.000	0.000	0.000
25	A	49	VAL	0	0.002	0.016	10.200	-0.182	-0.182	0.000	0.000	0.000	0.000
26	A	50	LYS	1	0.842	0.903	12.601	0.704	0.704	0.000	0.000	0.000	0.000
27	A	51	GLY	0	0.036	0.020	14.937	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	52	GLY	0	0.026	0.027	17.608	0.020	0.020	0.000	0.000	0.000	0.000
29	A	53	GLN	0	-0.042	-0.013	21.282	0.001	0.001	0.000	0.000	0.000	0.000
30	A	54	GLY	0	0.025	0.014	24.337	0.010	0.010	0.000	0.000	0.000	0.000
31	A	55	PRO	0	-0.036	-0.007	25.984	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	56	LEU	0	0.038	0.028	21.129	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	57	VAL	0	0.012	0.018	23.158	0.019	0.019	0.000	0.000	0.000	0.000
34	A	58	MET	0	-0.043	-0.008	20.227	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	59	LEU	0	-0.031	-0.020	19.900	0.036	0.036	0.000	0.000	0.000	0.000
36	A	60	VAL	0	0.013	-0.010	19.454	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	61	HIS	0	0.008	0.028	16.186	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	62	GLY	0	0.043	0.017	19.925	0.017	0.017	0.000	0.000	0.000	0.000
39	A	63	PHE	0	-0.013	-0.019	19.315	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	64	GLY	0	-0.001	0.009	18.664	0.013	0.013	0.000	0.000	0.000	0.000
41	A	65	GLN	0	-0.053	-0.041	16.213	0.003	0.003	0.000	0.000	0.000	0.000
42	A	66	THR	0	0.002	-0.005	11.710	0.003	0.003	0.000	0.000	0.000	0.000
43	A	67	TRP	0	0.024	-0.013	9.675	0.175	0.175	0.000	0.000	0.000	0.000
44	A	68	TYR	0	-0.017	-0.012	12.534	0.079	0.079	0.000	0.000	0.000	0.000
45	A	69	GLU	-1	-0.748	-0.846	14.555	-0.299	-0.299	0.000	0.000	0.000	0.000
46	A	70	TRP	0	-0.002	-0.020	17.630	0.073	0.073	0.000	0.000	0.000	0.000
47	A	71	HIS	0	-0.030	-0.032	15.442	0.048	0.048	0.000	0.000	0.000	0.000
48	A	72	GLN	0	-0.005	-0.008	17.350	0.016	0.016	0.000	0.000	0.000	0.000
49	A	73	LEU	0	-0.002	0.015	20.655	0.026	0.026	0.000	0.000	0.000	0.000
50	A	74	MET	0	-0.035	-0.011	14.832	0.019	0.019	0.000	0.000	0.000	0.000
51	A	75	PRO	0	0.035	0.014	18.839	0.020	0.020	0.000	0.000	0.000	0.000
52	A	76	GLU	-1	-0.924	-0.960	21.146	-0.190	-0.190	0.000	0.000	0.000	0.000
53	A	77	LEU	0	0.024	0.011	23.188	0.021	0.021	0.000	0.000	0.000	0.000
54	A	78	ALA	0	0.034	0.021	20.717	0.015	0.015	0.000	0.000	0.000	0.000
55	A	79	LYS	1	0.899	0.955	22.821	0.210	0.210	0.000	0.000	0.000	0.000
56	A	80	ARG	1	0.840	0.910	25.946	0.185	0.185	0.000	0.000	0.000	0.000
57	A	81	PHE	0	0.023	0.013	24.907	0.019	0.019	0.000	0.000	0.000	0.000
58	A	82	THR	0	-0.022	-0.018	20.678	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	83	VAL	0	0.003	-0.005	19.200	0.009	0.009	0.000	0.000	0.000	0.000
60	A	84	ILE	0	-0.019	-0.010	16.284	-0.050	-0.050	0.000	0.000	0.000	0.000
61	A	85	ALA	0	0.030	0.017	15.776	0.059	0.059	0.000	0.000	0.000	0.000
62	A	86	PRO	0	-0.011	-0.017	14.474	-0.128	-0.128	0.000	0.000	0.000	0.000
63	A	87	ASP	-1	-0.735	-0.854	10.841	-1.233	-1.233	0.000	0.000	0.000	0.000
64	A	88	LEU	0	-0.015	-0.002	14.202	0.031	0.031	0.000	0.000	0.000	0.000
65	A	89	PRO	0	0.038	0.018	15.369	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	90	GLY	0	0.002	0.016	14.736	0.060	0.060	0.000	0.000	0.000	0.000
67	A	91	LEU	0	-0.014	0.006	13.754	0.024	0.024	0.000	0.000	0.000	0.000
68	A	92	GLY	0	0.069	0.034	10.511	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	93	GLN	0	-0.066	-0.070	5.115	0.572	0.572	0.000	0.000	0.000	0.000
70	A	94	SER	0	0.005	-0.011	8.578	-0.106	-0.106	0.000	0.000	0.000	0.000
71	A	95	GLU	-1	-0.849	-0.937	11.860	-0.304	-0.304	0.000	0.000	0.000	0.000
72	A	96	PRO	0	0.022	-0.012	13.602	0.001	0.001	0.000	0.000	0.000	0.000
73	A	97	PRO	0	-0.034	0.007	16.845	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	98	LYS	1	0.879	0.921	16.967	0.288	0.288	0.000	0.000	0.000	0.000
75	A	99	THR	0	-0.040	0.007	22.173	0.014	0.014	0.000	0.000	0.000	0.000
76	A	100	GLY	0	0.030	0.006	24.566	0.018	0.018	0.000	0.000	0.000	0.000
77	A	101	TYR	0	0.054	0.008	19.549	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	102	SER	0	0.007	0.007	24.601	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	103	GLY	0	0.085	0.029	26.752	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	104	GLU	-1	-0.860	-0.918	27.470	-0.151	-0.151	0.000	0.000	0.000	0.000
81	A	105	GLN	0	0.001	0.019	26.094	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	106	VAL	0	0.018	0.011	21.467	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	107	ALA	0	0.026	0.011	23.097	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	108	VAL	0	-0.014	-0.001	24.994	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	109	TYR	0	-0.005	-0.012	19.827	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	110	LEU	0	0.014	-0.001	19.202	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	111	HIS	0	-0.046	-0.033	21.748	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	112	LYS	1	0.831	0.888	22.930	0.205	0.205	0.000	0.000	0.000	0.000
89	A	113	LEU	0	-0.015	-0.003	16.539	0.001	0.001	0.000	0.000	0.000	0.000
90	A	114	ALA	0	0.015	0.004	20.439	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.770	0.845	22.550	0.197	0.197	0.000	0.000	0.000	0.000
92	A	116	GLN	0	-0.026	0.007	20.830	0.012	0.012	0.000	0.000	0.000	0.000
93	A	117	PHE	0	-0.027	-0.017	16.505	0.005	0.005	0.000	0.000	0.000	0.000
94	A	118	SER	0	-0.043	-0.018	22.509	0.013	0.013	0.000	0.000	0.000	0.000
95	A	119	PRO	0	0.027	0.038	25.565	0.008	0.008	0.000	0.000	0.000	0.000
96	A	120	ASP	-1	-0.886	-0.944	28.150	-0.140	-0.140	0.000	0.000	0.000	0.000
97	A	121	ARG	1	0.812	0.897	30.035	0.155	0.155	0.000	0.000	0.000	0.000
98	A	122	PRO	0	0.045	0.034	29.832	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	123	PHE	0	-0.053	-0.025	25.407	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	124	ASP	-1	-0.835	-0.927	27.376	-0.191	-0.191	0.000	0.000	0.000	0.000
101	A	125	LEU	0	-0.035	-0.023	24.618	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	126	VAL	0	-0.003	0.003	24.660	0.022	0.022	0.000	0.000	0.000	0.000
103	A	127	ALA	0	-0.001	0.005	24.121	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	128	HIS	1	0.834	0.890	22.352	0.309	0.309	0.000	0.000	0.000	0.000
105	A	129	ASP	-1	-0.715	-0.837	23.972	-0.258	-0.258	0.000	0.000	0.000	0.000
106	A	130	ILE	0	-0.023	-0.026	20.883	0.005	0.005	0.000	0.000	0.000	0.000
107	A	131	GLY	0	0.033	0.014	23.049	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	132	ILE	0	-0.055	-0.012	23.734	0.005	0.005	0.000	0.000	0.000	0.000
109	A	133	TRP	0	-0.030	-0.026	26.434	0.007	0.007	0.000	0.000	0.000	0.000
110	A	134	ASN	0	-0.014	-0.010	22.190	0.029	0.029	0.000	0.000	0.000	0.000
111	A	135	THR	0	-0.016	-0.020	24.347	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	136	TYR	0	0.045	0.036	26.834	0.010	0.010	0.000	0.000	0.000	0.000
113	A	137	PRO	0	0.033	0.010	29.060	0.007	0.007	0.000	0.000	0.000	0.000
114	A	138	MET	0	-0.066	-0.017	25.162	0.012	0.012	0.000	0.000	0.000	0.000
115	A	139	VAL	0	0.040	0.018	29.348	0.005	0.005	0.000	0.000	0.000	0.000
116	A	140	VAL	0	-0.019	-0.010	31.579	0.008	0.008	0.000	0.000	0.000	0.000
117	A	141	LYS	1	0.804	0.884	31.222	0.161	0.161	0.000	0.000	0.000	0.000
118	A	142	ASN	0	-0.065	-0.031	30.641	0.011	0.011	0.000	0.000	0.000	0.000
119	A	143	GLN	0	0.077	0.037	33.041	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	144	ALA	0	-0.010	0.001	34.995	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	145	ASP	-1	-0.784	-0.869	30.054	-0.175	-0.175	0.000	0.000	0.000	0.000
122	A	146	ILE	0	-0.048	-0.019	28.713	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	147	ALA	0	-0.019	0.002	31.426	0.012	0.012	0.000	0.000	0.000	0.000
124	A	148	ARG	1	0.868	0.938	31.704	0.165	0.165	0.000	0.000	0.000	0.000
125	A	149	LEU	0	0.008	0.010	29.520	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	150	VAL	0	-0.021	-0.015	29.001	0.012	0.012	0.000	0.000	0.000	0.000
127	A	151	TYR	0	0.016	-0.002	28.056	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	152	MET	0	-0.018	-0.012	26.851	0.013	0.013	0.000	0.000	0.000	0.000
129	A	153	GLU	-1	-0.703	-0.831	28.276	-0.170	-0.170	0.000	0.000	0.000	0.000
130	A	154	ALA	0	0.041	0.018	28.501	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	155	PRO	0	-0.049	0.012	30.427	0.002	0.002	0.000	0.000	0.000	0.000
132	A	156	ILE	0	0.055	0.020	31.574	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	157	PRO	0	-0.015	0.001	30.765	0.010	0.010	0.000	0.000	0.000	0.000
134	A	158	ASP	-1	-0.667	-0.800	33.620	-0.108	-0.108	0.000	0.000	0.000	0.000
135	A	159	ALA	0	0.065	0.017	37.393	0.000	0.000	0.000	0.000	0.000	0.000
136	A	160	ARG	1	0.843	0.916	38.677	0.106	0.106	0.000	0.000	0.000	0.000
137	A	161	ILE	0	0.007	-0.002	33.927	0.002	0.002	0.000	0.000	0.000	0.000
138	A	162	TYR	0	-0.046	-0.033	36.830	0.001	0.001	0.000	0.000	0.000	0.000
139	A	163	ARG	1	0.916	0.961	39.727	0.088	0.088	0.000	0.000	0.000	0.000
140	A	164	PHE	0	-0.028	0.005	36.416	0.002	0.002	0.000	0.000	0.000	0.000
141	A	165	PRO	0	0.009	0.019	39.223	0.002	0.002	0.000	0.000	0.000	0.000
142	A	166	ALA	0	0.038	0.020	38.122	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	167	PHE	0	-0.011	-0.011	38.224	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	168	THR	0	-0.002	-0.006	39.210	0.000	0.000	0.000	0.000	0.000	0.000
145	A	169	ALA	0	0.004	-0.007	41.776	0.002	0.002	0.000	0.000	0.000	0.000
146	A	170	GLN	0	-0.041	-0.020	40.084	0.000	0.000	0.000	0.000	0.000	0.000
147	A	171	GLY	0	0.040	0.037	38.764	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	172	GLU	-1	-0.817	-0.901	31.669	-0.097	-0.097	0.000	0.000	0.000	0.000
149	A	173	SER	0	-0.028	-0.027	36.116	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	174	LEU	0	0.044	0.018	32.840	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	175	VAL	0	0.024	0.000	31.530	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	176	TRP	0	-0.010	0.010	29.976	0.000	0.000	0.000	0.000	0.000	0.000
153	A	177	HIS	0	0.032	0.011	27.249	0.012	0.012	0.000	0.000	0.000	0.000
154	A	178	PHE	0	0.005	-0.006	29.304	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	179	SER	0	0.003	-0.002	30.769	0.001	0.001	0.000	0.000	0.000	0.000
156	A	180	PHE	0	-0.029	-0.004	27.350	0.002	0.002	0.000	0.000	0.000	0.000
157	A	181	PHE	0	-0.018	-0.030	25.000	0.000	0.000	0.000	0.000	0.000	0.000
158	A	182	ALA	0	-0.013	-0.010	27.401	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	183	ALA	0	-0.027	0.005	29.857	0.004	0.004	0.000	0.000	0.000	0.000
160	A	184	ASP	-1	-0.879	-0.943	29.866	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	185	ASP	-1	-0.900	-0.959	31.037	-0.047	-0.047	0.000	0.000	0.000	0.000
162	A	186	ARG	1	0.798	0.903	23.059	0.110	0.110	0.000	0.000	0.000	0.000
163	A	187	LEU	0	0.041	0.046	26.947	0.002	0.002	0.000	0.000	0.000	0.000
164	A	188	ALA	0	0.021	0.002	25.330	0.004	0.004	0.000	0.000	0.000	0.000
165	A	189	GLU	-1	-0.709	-0.837	21.600	-0.121	-0.121	0.000	0.000	0.000	0.000
166	A	190	THR	0	-0.040	-0.024	23.230	0.011	0.011	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.042	-0.020	25.763	0.010	0.010	0.000	0.000	0.000	0.000
168	A	192	ILE	0	-0.024	-0.003	20.959	0.006	0.006	0.000	0.000	0.000	0.000
169	A	193	ALA	0	0.029	0.025	20.153	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	194	GLY	0	-0.047	-0.025	19.380	0.015	0.015	0.000	0.000	0.000	0.000
171	A	195	LYS	1	0.796	0.890	20.542	0.045	0.045	0.000	0.000	0.000	0.000
172	A	196	GLU	-1	-0.779	-0.875	17.148	-0.078	-0.078	0.000	0.000	0.000	0.000
173	A	197	ARG	1	0.786	0.868	16.983	0.077	0.077	0.000	0.000	0.000	0.000
174	A	198	PHE	0	0.008	0.004	18.822	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	199	PHE	0	0.025	0.007	22.129	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	200	LEU	0	0.000	0.001	17.195	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	201	GLU	-1	-0.822	-0.888	21.123	-0.098	-0.098	0.000	0.000	0.000	0.000
178	A	202	HIS	0	-0.037	-0.021	22.715	0.002	0.002	0.000	0.000	0.000	0.000
179	A	203	PHE	0	-0.023	-0.019	23.585	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	204	ILE	0	0.019	-0.002	19.735	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	205	LYS	1	0.827	0.896	23.941	0.108	0.108	0.000	0.000	0.000	0.000
182	A	206	SER	0	-0.011	0.015	26.917	0.000	0.000	0.000	0.000	0.000	0.000
183	A	207	HIS	1	0.788	0.888	27.237	0.139	0.139	0.000	0.000	0.000	0.000
184	A	208	ALA	0	-0.006	0.002	26.854	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	209	SER	0	-0.041	-0.007	28.955	0.013	0.013	0.000	0.000	0.000	0.000
186	A	210	ASN	0	-0.049	-0.041	28.969	0.014	0.014	0.000	0.000	0.000	0.000
187	A	211	THR	0	0.020	-0.012	27.396	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	212	GLU	-1	-0.941	-0.960	26.067	-0.102	-0.102	0.000	0.000	0.000	0.000
189	A	213	VAL	0	-0.027	-0.003	23.599	0.000	0.000	0.000	0.000	0.000	0.000
190	A	214	PHE	0	-0.061	-0.025	20.426	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	215	SER	0	0.012	0.005	19.966	0.016	0.016	0.000	0.000	0.000	0.000
192	A	216	GLU	-1	-0.739	-0.882	19.869	-0.110	-0.110	0.000	0.000	0.000	0.000
193	A	217	ARG	1	0.988	1.005	14.598	0.231	0.231	0.000	0.000	0.000	0.000
194	A	218	LEU	0	-0.052	-0.023	15.187	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	219	LEU	0	0.045	0.012	15.605	-0.046	-0.046	0.000	0.000	0.000	0.000
196	A	220	ASP	-1	-0.833	-0.898	13.952	-0.096	-0.096	0.000	0.000	0.000	0.000
197	A	221	LEU	0	-0.092	-0.043	9.888	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	222	TYR	0	-0.026	-0.043	11.365	-0.097	-0.097	0.000	0.000	0.000	0.000
199	A	223	ALA	0	0.006	-0.001	13.689	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	224	ARG	1	0.931	0.963	5.316	0.275	0.275	0.000	0.000	0.000	0.000
201	A	225	SER	0	-0.073	-0.046	9.750	0.041	0.041	0.000	0.000	0.000	0.000
202	A	226	TYR	0	-0.039	-0.040	10.728	0.009	0.009	0.000	0.000	0.000	0.000
203	A	227	ALA	0	0.050	0.024	13.293	0.032	0.032	0.000	0.000	0.000	0.000
204	A	228	LYS	1	0.759	0.883	7.803	0.844	0.844	0.000	0.000	0.000	0.000
205	A	229	PRO	0	0.053	0.021	12.360	-0.028	-0.028	0.000	0.000	0.000	0.000
206	A	230	HIS	0	-0.014	-0.014	10.998	0.003	0.003	0.000	0.000	0.000	0.000
207	A	231	SER	0	-0.019	-0.017	12.476	-0.036	-0.036	0.000	0.000	0.000	0.000
208	A	232	LEU	0	-0.010	0.024	14.762	0.002	0.002	0.000	0.000	0.000	0.000
209	A	233	ASN	0	-0.100	-0.080	17.606	0.004	0.004	0.000	0.000	0.000	0.000
210	A	234	ALA	0	0.003	0.011	16.912	0.005	0.005	0.000	0.000	0.000	0.000
211	A	235	SER	0	-0.053	-0.044	17.676	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	236	PHE	0	0.009	-0.011	19.932	0.006	0.006	0.000	0.000	0.000	0.000
213	A	237	GLU	-1	-0.754	-0.862	22.265	-0.122	-0.122	0.000	0.000	0.000	0.000
214	A	238	TYR	0	-0.039	-0.040	18.764	0.014	0.014	0.000	0.000	0.000	0.000
215	A	239	TYR	0	-0.037	-0.025	23.695	0.018	0.018	0.000	0.000	0.000	0.000
216	A	240	ARG	1	0.766	0.866	24.397	0.132	0.132	0.000	0.000	0.000	0.000
217	A	241	ALA	0	-0.003	0.021	27.265	0.011	0.011	0.000	0.000	0.000	0.000
218	A	242	LEU	0	0.017	0.020	29.054	0.002	0.002	0.000	0.000	0.000	0.000
219	A	243	ASN	0	0.057	0.017	30.697	0.002	0.002	0.000	0.000	0.000	0.000
220	A	244	GLU	-1	-0.885	-0.927	31.590	-0.112	-0.112	0.000	0.000	0.000	0.000
221	A	245	SER	0	0.024	0.000	29.934	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	246	VAL	0	-0.062	-0.010	32.320	0.001	0.001	0.000	0.000	0.000	0.000
223	A	247	ARG	1	0.859	0.923	35.117	0.102	0.102	0.000	0.000	0.000	0.000
224	A	248	GLN	0	0.033	0.000	31.036	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	249	ASN	0	0.009	-0.031	32.603	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	250	ALA	0	-0.041	-0.006	36.393	0.003	0.003	0.000	0.000	0.000	0.000
227	A	251	GLU	-1	-0.820	-0.890	39.223	-0.080	-0.080	0.000	0.000	0.000	0.000
228	A	252	LEU	0	0.007	-0.003	34.212	0.001	0.001	0.000	0.000	0.000	0.000
229	A	253	ALA	0	-0.022	-0.006	38.353	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	254	LYS	1	0.738	0.862	39.877	0.087	0.087	0.000	0.000	0.000	0.000
231	A	255	THR	0	-0.051	-0.015	39.720	0.005	0.005	0.000	0.000	0.000	0.000
232	A	256	ARG	1	0.962	0.984	40.120	0.087	0.087	0.000	0.000	0.000	0.000
233	A	257	LEU	0	-0.026	-0.018	34.640	0.000	0.000	0.000	0.000	0.000	0.000
234	A	258	GLN	0	-0.013	-0.028	38.635	0.007	0.007	0.000	0.000	0.000	0.000
235	A	259	MET	0	-0.036	0.021	34.312	0.004	0.004	0.000	0.000	0.000	0.000
236	A	260	PRO	0	0.014	0.006	36.671	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	261	THR	0	-0.062	-0.042	34.828	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	262	MET	0	-0.017	0.003	32.355	0.011	0.011	0.000	0.000	0.000	0.000
239	A	263	THR	0	-0.019	-0.022	33.318	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	264	LEU	0	-0.037	-0.032	29.855	0.008	0.008	0.000	0.000	0.000	0.000
241	A	265	ALA	0	0.029	0.002	32.217	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	266	GLY	0	0.032	0.028	32.526	0.004	0.004	0.000	0.000	0.000	0.000
243	A	267	GLY	0	-0.033	-0.051	33.291	0.005	0.005	0.000	0.000	0.000	0.000
244	A	268	GLY	0	-0.037	-0.007	34.894	0.008	0.008	0.000	0.000	0.000	0.000
245	A	269	ALA	0	0.024	0.000	34.345	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	270	GLY	0	0.043	0.011	31.474	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	271	GLY	0	-0.027	0.001	31.367	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	272	MET	0	-0.067	-0.038	32.213	0.008	0.008	0.000	0.000	0.000	0.000
249	A	273	GLY	0	0.020	0.014	34.782	0.007	0.007	0.000	0.000	0.000	0.000
250	A	274	THR	0	-0.004	-0.029	37.454	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	275	PHE	0	-0.001	0.005	36.186	0.002	0.002	0.000	0.000	0.000	0.000
252	A	276	GLN	0	0.004	0.006	32.523	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	277	LEU	0	0.048	0.027	36.407	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	278	GLU	-1	-0.819	-0.899	38.982	-0.090	-0.090	0.000	0.000	0.000	0.000
255	A	279	GLN	0	-0.073	-0.039	35.754	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	280	MET	0	0.015	0.008	34.304	0.000	0.000	0.000	0.000	0.000	0.000
257	A	281	LYS	1	0.863	0.917	38.409	0.093	0.093	0.000	0.000	0.000	0.000
258	A	282	ALA	0	-0.086	-0.035	41.455	0.004	0.004	0.000	0.000	0.000	0.000
259	A	283	TYR	0	-0.050	-0.061	37.437	0.002	0.002	0.000	0.000	0.000	0.000
260	A	284	ALA	0	-0.035	-0.011	37.919	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	285	GLU	-1	-0.983	-0.980	40.021	-0.090	-0.090	0.000	0.000	0.000	0.000
262	A	286	ASP	-1	-0.840	-0.905	40.595	-0.111	-0.111	0.000	0.000	0.000	0.000
263	A	287	VAL	0	-0.026	-0.018	37.673	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	288	GLU	-1	-0.783	-0.841	38.395	-0.117	-0.117	0.000	0.000	0.000	0.000
265	A	289	GLY	0	0.019	0.000	37.466	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	290	HIS	1	0.780	0.871	35.671	0.132	0.132	0.000	0.000	0.000	0.000
267	A	291	VAL	0	0.034	0.024	36.005	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	292	LEU	0	-0.026	-0.014	31.563	0.006	0.006	0.000	0.000	0.000	0.000
269	A	293	PRO	0	0.022	0.003	35.146	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	294	GLY	0	0.034	0.010	35.393	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	295	CYS	0	-0.070	-0.032	27.068	0.016	0.016	0.000	0.000	0.000	0.000
272	A	296	GLY	0	0.030	0.019	30.391	0.007	0.007	0.000	0.000	0.000	0.000
273	A	297	HIS	1	0.790	0.864	25.557	0.187	0.187	0.000	0.000	0.000	0.000
274	A	298	TRP	0	-0.074	-0.032	22.061	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	299	LEU	0	-0.003	-0.004	25.443	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	300	PRO	0	0.041	0.006	22.214	0.014	0.014	0.000	0.000	0.000	0.000
277	A	301	GLU	-1	-0.782	-0.880	19.431	-0.326	-0.326	0.000	0.000	0.000	0.000
278	A	302	GLU	-1	-0.754	-0.852	23.610	-0.139	-0.139	0.000	0.000	0.000	0.000
279	A	304	ALA	0	0.089	0.055	25.242	0.001	0.001	0.000	0.000	0.000	0.000
280	A	305	ALA	0	-0.005	0.002	26.974	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	306	PRO	0	0.007	0.002	29.829	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	307	MET	0	0.025	0.029	24.758	0.001	0.001	0.000	0.000	0.000	0.000
283	A	308	ASN	0	0.015	-0.012	24.215	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	309	ARG	1	0.843	0.927	28.083	0.158	0.158	0.000	0.000	0.000	0.000
285	A	310	LEU	0	0.019	0.005	31.567	0.004	0.004	0.000	0.000	0.000	0.000
286	A	311	VAL	0	0.019	0.013	26.909	0.004	0.004	0.000	0.000	0.000	0.000
287	A	312	ILE	0	-0.014	-0.004	27.168	0.002	0.002	0.000	0.000	0.000	0.000
288	A	313	ASP	-1	-0.850	-0.910	30.082	-0.139	-0.139	0.000	0.000	0.000	0.000
289	A	314	PHE	0	0.012	0.000	32.581	0.006	0.006	0.000	0.000	0.000	0.000
290	A	315	LEU	0	0.034	0.014	27.614	0.007	0.007	0.000	0.000	0.000	0.000
291	A	316	SER	0	-0.076	-0.046	31.695	0.001	0.001	0.000	0.000	0.000	0.000
292	A	317	ARG	1	0.823	0.894	33.286	0.135	0.135	0.000	0.000	0.000	0.000
293	A	318	GLY	0	0.020	0.032	34.551	0.008	0.008	0.000	0.000	0.000	0.000
294	A	319	ARG	1	0.938	0.956	33.994	0.124	0.124	0.000	0.000	0.000	0.000
295	A	320	HIS	1	0.867	0.933	30.216	0.147	0.147	0.000	0.000	0.000	0.000
296	A	321	HIS	0	-0.031	-0.017	28.378	0.018	0.018	0.000	0.000	0.000	0.000
297	A	322	HIS	0	0.037	0.035	30.532	-0.006	-0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:25:ALA)