FMO DATABASE

FMODB ID: QV6KY

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:

Apendix: None

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	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4648233.867755
FMO2-HF: Nuclear repulsion	4530200.622722
FMO2-HF: Total energy	-118033.245033
FMO2-MP2: Total energy	-118378.2722

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.
2.701	4.82	-0.024	-1.049	-1.044	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 : 0.007 / q_NPA : 0.003

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	-0.825	-0.888	3.788	-1.038	1.069	-0.023	-1.042	-1.041	0.004
4	A	28	PHE	0	-0.017	-0.008	5.845	0.595	0.595	0.000	0.000	0.000	0.000
5	A	29	PRO	0	-0.008	-0.001	8.178	-0.351	-0.351	0.000	0.000	0.000	0.000
6	A	30	VAL	0	0.043	0.019	8.207	0.089	0.089	0.000	0.000	0.000	0.000
7	A	31	PRO	0	-0.023	0.001	10.800	0.137	0.137	0.000	0.000	0.000	0.000
8	A	32	ASN	0	0.054	0.004	14.091	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	33	GLY	0	-0.032	-0.009	15.439	0.020	0.020	0.000	0.000	0.000	0.000
10	A	34	PHE	0	-0.072	-0.028	13.569	0.043	0.043	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.950	-0.966	10.686	-0.755	-0.755	0.000	0.000	0.000	0.000
12	A	36	SER	0	-0.061	-0.057	5.954	0.350	0.350	0.000	0.000	0.000	0.000
13	A	37	ALA	0	0.027	0.012	8.121	-0.060	-0.060	0.000	0.000	0.000	0.000
14	A	38	TYR	0	0.017	-0.006	4.300	0.383	0.395	-0.001	-0.007	-0.003	0.000
15	A	39	ARG	1	0.863	0.924	10.776	0.507	0.507	0.000	0.000	0.000	0.000
16	A	40	GLU	-1	-0.857	-0.926	14.321	-0.380	-0.380	0.000	0.000	0.000	0.000
17	A	41	VAL	0	-0.044	-0.029	16.161	0.039	0.039	0.000	0.000	0.000	0.000
18	A	42	ASP	-1	-0.821	-0.910	19.250	-0.212	-0.212	0.000	0.000	0.000	0.000
19	A	43	GLY	0	-0.035	-0.022	19.334	0.013	0.013	0.000	0.000	0.000	0.000
20	A	44	VAL	0	0.000	0.010	16.012	0.016	0.016	0.000	0.000	0.000	0.000
21	A	45	LYS	1	0.929	0.979	9.716	0.467	0.467	0.000	0.000	0.000	0.000
22	A	46	LEU	0	-0.005	-0.002	12.567	-0.081	-0.081	0.000	0.000	0.000	0.000
23	A	47	HIS	1	0.814	0.885	7.596	2.253	2.253	0.000	0.000	0.000	0.000
24	A	48	TYR	0	-0.010	-0.016	10.648	0.208	0.208	0.000	0.000	0.000	0.000
25	A	49	VAL	0	0.016	0.025	10.337	-0.189	-0.189	0.000	0.000	0.000	0.000
26	A	50	LYS	1	0.946	0.963	12.640	0.618	0.618	0.000	0.000	0.000	0.000
27	A	51	GLY	0	0.046	0.023	14.965	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	52	GLY	0	0.022	0.024	17.635	0.022	0.022	0.000	0.000	0.000	0.000
29	A	53	GLN	0	-0.033	-0.017	21.307	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	54	GLY	0	0.006	0.012	24.363	0.010	0.010	0.000	0.000	0.000	0.000
31	A	55	PRO	0	-0.031	-0.004	26.018	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	56	LEU	0	0.036	0.026	21.235	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	57	VAL	0	0.014	0.024	23.063	0.020	0.020	0.000	0.000	0.000	0.000
34	A	58	MET	0	-0.038	-0.012	20.180	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	59	LEU	0	-0.029	-0.019	19.822	0.037	0.037	0.000	0.000	0.000	0.000
36	A	60	VAL	0	0.021	-0.005	19.402	-0.055	-0.055	0.000	0.000	0.000	0.000
37	A	61	HIS	0	0.013	0.031	16.203	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	62	GLY	0	0.029	0.012	19.854	0.019	0.019	0.000	0.000	0.000	0.000
39	A	63	PHE	0	-0.020	-0.016	19.244	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	64	GLY	0	-0.009	0.005	18.598	0.012	0.012	0.000	0.000	0.000	0.000
41	A	65	GLN	0	-0.062	-0.045	16.125	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	66	THR	0	0.010	-0.001	11.703	0.000	0.000	0.000	0.000	0.000	0.000
43	A	67	TRP	0	0.032	0.000	9.708	0.181	0.181	0.000	0.000	0.000	0.000
44	A	68	TYR	0	-0.001	-0.004	12.476	0.094	0.094	0.000	0.000	0.000	0.000
45	A	69	GLU	-1	-0.709	-0.822	14.486	-0.308	-0.308	0.000	0.000	0.000	0.000
46	A	70	TRP	0	-0.012	-0.019	17.637	0.074	0.074	0.000	0.000	0.000	0.000
47	A	71	HIS	0	-0.054	-0.049	15.437	0.054	0.054	0.000	0.000	0.000	0.000
48	A	72	GLN	0	-0.009	-0.010	17.340	0.017	0.017	0.000	0.000	0.000	0.000
49	A	73	LEU	0	0.004	0.021	20.643	0.026	0.026	0.000	0.000	0.000	0.000
50	A	74	MET	0	-0.040	-0.016	14.969	0.017	0.017	0.000	0.000	0.000	0.000
51	A	75	PRO	0	0.029	0.012	18.909	0.021	0.021	0.000	0.000	0.000	0.000
52	A	76	GLU	-1	-0.919	-0.968	21.166	-0.212	-0.212	0.000	0.000	0.000	0.000
53	A	77	LEU	0	0.019	0.007	23.201	0.022	0.022	0.000	0.000	0.000	0.000
54	A	78	ALA	0	0.025	0.021	20.747	0.016	0.016	0.000	0.000	0.000	0.000
55	A	79	LYS	1	0.892	0.951	22.847	0.212	0.212	0.000	0.000	0.000	0.000
56	A	80	ARG	1	0.839	0.902	25.968	0.197	0.197	0.000	0.000	0.000	0.000
57	A	81	PHE	0	0.028	0.015	25.005	0.020	0.020	0.000	0.000	0.000	0.000
58	A	82	THR	0	-0.035	-0.025	20.719	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	83	VAL	0	0.014	0.000	19.070	0.011	0.011	0.000	0.000	0.000	0.000
60	A	84	ILE	0	-0.026	-0.012	16.340	-0.050	-0.050	0.000	0.000	0.000	0.000
61	A	85	ALA	0	0.025	0.015	15.744	0.062	0.062	0.000	0.000	0.000	0.000
62	A	86	PRO	0	-0.019	-0.020	14.441	-0.132	-0.132	0.000	0.000	0.000	0.000
63	A	87	ASP	-1	-0.731	-0.853	10.701	-1.279	-1.279	0.000	0.000	0.000	0.000
64	A	88	LEU	0	-0.014	-0.007	14.163	0.032	0.032	0.000	0.000	0.000	0.000
65	A	89	PRO	0	0.035	0.019	15.320	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	90	GLY	0	0.003	0.014	14.703	0.058	0.058	0.000	0.000	0.000	0.000
67	A	91	LEU	0	-0.019	-0.001	13.692	0.026	0.026	0.000	0.000	0.000	0.000
68	A	92	GLY	0	0.047	0.027	10.447	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	93	GLN	0	-0.037	-0.040	5.424	0.281	0.281	0.000	0.000	0.000	0.000
70	A	94	SER	0	0.003	-0.016	8.531	-0.105	-0.105	0.000	0.000	0.000	0.000
71	A	95	GLU	-1	-0.886	-0.937	11.839	-0.297	-0.297	0.000	0.000	0.000	0.000
72	A	96	PRO	0	0.015	-0.016	13.584	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	97	PRO	0	-0.033	0.015	16.822	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	98	LYS	1	0.914	0.948	18.407	0.224	0.224	0.000	0.000	0.000	0.000
75	A	99	THR	0	-0.045	-0.011	22.170	0.018	0.018	0.000	0.000	0.000	0.000
76	A	100	GLY	0	0.039	0.007	24.578	0.019	0.019	0.000	0.000	0.000	0.000
77	A	101	TYR	0	0.057	0.010	19.446	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	102	SER	0	0.003	0.016	24.564	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	103	GLY	0	0.086	0.027	26.711	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	104	GLU	-1	-0.875	-0.941	27.441	-0.151	-0.151	0.000	0.000	0.000	0.000
81	A	105	GLN	0	-0.009	0.007	26.072	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	106	VAL	0	0.019	0.015	21.428	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	107	ALA	0	0.022	0.009	23.066	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	108	VAL	0	-0.024	-0.006	24.892	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	109	TYR	0	0.025	0.021	19.794	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	110	LEU	0	0.014	-0.001	19.195	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	111	HIS	0	-0.059	-0.046	21.709	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	112	LYS	1	0.851	0.913	22.887	0.202	0.202	0.000	0.000	0.000	0.000
89	A	113	LEU	0	-0.009	0.002	16.550	0.000	0.000	0.000	0.000	0.000	0.000
90	A	114	ALA	0	0.014	0.004	20.397	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.924	0.960	22.502	0.201	0.201	0.000	0.000	0.000	0.000
92	A	116	GLN	0	-0.040	0.002	20.730	0.019	0.019	0.000	0.000	0.000	0.000
93	A	117	PHE	0	-0.029	-0.020	16.710	0.005	0.005	0.000	0.000	0.000	0.000
94	A	118	SER	0	-0.058	-0.027	22.551	0.012	0.012	0.000	0.000	0.000	0.000
95	A	119	PRO	0	-0.003	0.014	25.594	0.008	0.008	0.000	0.000	0.000	0.000
96	A	120	ASP	-1	-0.877	-0.941	28.132	-0.142	-0.142	0.000	0.000	0.000	0.000
97	A	121	ARG	1	0.799	0.887	30.100	0.160	0.160	0.000	0.000	0.000	0.000
98	A	122	PRO	0	0.036	0.031	29.868	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	123	PHE	0	-0.059	-0.025	25.791	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	124	ASP	-1	-0.836	-0.925	27.423	-0.199	-0.199	0.000	0.000	0.000	0.000
101	A	125	LEU	0	-0.034	-0.023	24.507	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	126	VAL	0	-0.005	0.003	24.569	0.022	0.022	0.000	0.000	0.000	0.000
103	A	127	ALA	0	-0.004	0.005	24.070	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	128	HIS	1	0.805	0.867	22.731	0.311	0.311	0.000	0.000	0.000	0.000
105	A	129	ASP	-1	-0.727	-0.870	23.820	-0.259	-0.259	0.000	0.000	0.000	0.000
106	A	130	ILE	0	-0.018	-0.020	20.806	0.004	0.004	0.000	0.000	0.000	0.000
107	A	131	GLY	0	0.029	0.012	22.987	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	132	ILE	0	-0.053	-0.016	23.670	0.005	0.005	0.000	0.000	0.000	0.000
109	A	133	TRP	0	-0.026	-0.024	26.321	0.007	0.007	0.000	0.000	0.000	0.000
110	A	134	ASN	0	-0.013	-0.013	22.704	0.025	0.025	0.000	0.000	0.000	0.000
111	A	135	THR	0	-0.011	-0.010	24.347	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	136	TYR	0	0.050	0.034	26.794	0.010	0.010	0.000	0.000	0.000	0.000
113	A	137	PRO	0	0.032	0.010	28.927	0.008	0.008	0.000	0.000	0.000	0.000
114	A	138	MET	0	-0.060	-0.017	25.145	0.012	0.012	0.000	0.000	0.000	0.000
115	A	139	VAL	0	0.033	0.017	29.362	0.005	0.005	0.000	0.000	0.000	0.000
116	A	140	VAL	0	-0.012	-0.009	31.536	0.008	0.008	0.000	0.000	0.000	0.000
117	A	141	LYS	1	0.816	0.905	31.363	0.160	0.160	0.000	0.000	0.000	0.000
118	A	142	ASN	0	-0.068	-0.029	30.677	0.012	0.012	0.000	0.000	0.000	0.000
119	A	143	GLN	0	0.076	0.036	32.994	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	144	ALA	0	-0.018	-0.002	34.946	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	145	ASP	-1	-0.842	-0.914	30.004	-0.177	-0.177	0.000	0.000	0.000	0.000
122	A	146	ILE	0	-0.057	-0.021	28.925	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	147	ALA	0	-0.015	0.001	31.382	0.013	0.013	0.000	0.000	0.000	0.000
124	A	148	ARG	1	0.886	0.949	31.694	0.169	0.169	0.000	0.000	0.000	0.000
125	A	149	LEU	0	0.012	0.015	29.541	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	150	VAL	0	-0.013	-0.010	28.888	0.012	0.012	0.000	0.000	0.000	0.000
127	A	151	TYR	0	0.017	0.002	28.167	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	152	MET	0	-0.024	-0.015	26.739	0.014	0.014	0.000	0.000	0.000	0.000
129	A	153	GLU	-1	-0.725	-0.849	28.203	-0.176	-0.176	0.000	0.000	0.000	0.000
130	A	154	ALA	0	0.037	0.018	28.428	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	155	PRO	0	-0.038	0.013	30.356	0.002	0.002	0.000	0.000	0.000	0.000
132	A	156	ILE	0	0.053	0.016	31.509	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	157	PRO	0	-0.021	-0.005	30.630	0.010	0.010	0.000	0.000	0.000	0.000
134	A	158	ASP	-1	-0.655	-0.797	33.561	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	159	ALA	0	0.055	0.008	37.335	0.000	0.000	0.000	0.000	0.000	0.000
136	A	160	ARG	1	0.817	0.909	38.656	0.106	0.106	0.000	0.000	0.000	0.000
137	A	161	ILE	0	0.031	0.006	34.002	0.002	0.002	0.000	0.000	0.000	0.000
138	A	162	TYR	0	-0.056	-0.036	36.891	0.002	0.002	0.000	0.000	0.000	0.000
139	A	163	ARG	1	0.911	0.956	39.666	0.090	0.090	0.000	0.000	0.000	0.000
140	A	164	PHE	0	-0.026	0.010	36.460	0.002	0.002	0.000	0.000	0.000	0.000
141	A	165	PRO	0	0.002	0.014	39.010	0.002	0.002	0.000	0.000	0.000	0.000
142	A	166	ALA	0	0.035	0.006	38.058	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	167	PHE	0	-0.014	-0.009	38.166	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	168	THR	0	-0.001	-0.007	39.158	0.000	0.000	0.000	0.000	0.000	0.000
145	A	169	ALA	0	0.003	-0.010	41.709	0.002	0.002	0.000	0.000	0.000	0.000
146	A	170	GLN	0	-0.040	-0.018	39.792	0.000	0.000	0.000	0.000	0.000	0.000
147	A	171	GLY	0	0.039	0.036	38.698	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	172	GLU	-1	-0.833	-0.902	31.735	-0.095	-0.095	0.000	0.000	0.000	0.000
149	A	173	SER	0	-0.012	-0.004	36.047	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	174	LEU	0	0.038	0.013	32.454	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	175	VAL	0	0.029	-0.001	31.541	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	176	TRP	0	-0.017	0.002	30.323	0.000	0.000	0.000	0.000	0.000	0.000
153	A	177	HIS	0	0.028	0.011	27.094	0.012	0.012	0.000	0.000	0.000	0.000
154	A	178	PHE	0	0.005	-0.004	29.212	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	179	SER	0	0.008	-0.003	30.713	0.002	0.002	0.000	0.000	0.000	0.000
156	A	180	PHE	0	-0.030	-0.003	27.391	0.002	0.002	0.000	0.000	0.000	0.000
157	A	181	PHE	0	-0.010	-0.025	24.812	0.001	0.001	0.000	0.000	0.000	0.000
158	A	182	ALA	0	-0.014	-0.013	27.353	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	183	ALA	0	-0.033	0.002	29.808	0.004	0.004	0.000	0.000	0.000	0.000
160	A	184	ASP	-1	-0.900	-0.941	29.826	-0.066	-0.066	0.000	0.000	0.000	0.000
161	A	185	ASP	-1	-0.887	-0.956	31.007	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	186	ARG	1	0.870	0.940	22.457	0.093	0.093	0.000	0.000	0.000	0.000
163	A	187	LEU	0	0.039	0.048	26.912	0.002	0.002	0.000	0.000	0.000	0.000
164	A	188	ALA	0	0.016	-0.001	25.281	0.004	0.004	0.000	0.000	0.000	0.000
165	A	189	GLU	-1	-0.714	-0.835	21.429	-0.113	-0.113	0.000	0.000	0.000	0.000
166	A	190	THR	0	-0.046	-0.027	23.193	0.011	0.011	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.066	-0.030	25.730	0.010	0.010	0.000	0.000	0.000	0.000
168	A	192	ILE	0	-0.035	-0.019	20.882	0.006	0.006	0.000	0.000	0.000	0.000
169	A	193	ALA	0	0.014	0.016	20.119	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	194	GLY	0	-0.060	-0.031	19.365	0.014	0.014	0.000	0.000	0.000	0.000
171	A	195	LYS	1	0.875	0.939	20.530	0.038	0.038	0.000	0.000	0.000	0.000
172	A	196	GLU	-1	-0.786	-0.880	17.106	-0.070	-0.070	0.000	0.000	0.000	0.000
173	A	197	ARG	1	0.781	0.846	16.769	0.081	0.081	0.000	0.000	0.000	0.000
174	A	198	PHE	0	0.009	0.007	18.775	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	199	PHE	0	0.020	0.005	22.011	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	200	LEU	0	-0.008	-0.002	17.127	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	201	GLU	-1	-0.787	-0.866	21.063	-0.106	-0.106	0.000	0.000	0.000	0.000
178	A	202	HIS	0	-0.039	-0.023	22.650	0.001	0.001	0.000	0.000	0.000	0.000
179	A	203	PHE	0	-0.021	-0.017	23.500	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	204	ILE	0	0.027	0.003	19.666	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	205	LYS	1	0.902	0.943	24.222	0.111	0.111	0.000	0.000	0.000	0.000
182	A	206	SER	0	0.001	0.018	26.841	0.000	0.000	0.000	0.000	0.000	0.000
183	A	207	HIS	1	0.784	0.887	27.105	0.146	0.146	0.000	0.000	0.000	0.000
184	A	208	ALA	0	-0.012	0.000	26.795	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	209	SER	0	-0.030	-0.003	28.872	0.014	0.014	0.000	0.000	0.000	0.000
186	A	210	ASN	0	-0.052	-0.036	28.878	0.015	0.015	0.000	0.000	0.000	0.000
187	A	211	THR	0	0.003	-0.022	27.314	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	212	GLU	-1	-0.931	-0.958	25.985	-0.109	-0.109	0.000	0.000	0.000	0.000
189	A	213	VAL	0	-0.024	0.000	23.569	0.000	0.000	0.000	0.000	0.000	0.000
190	A	214	PHE	0	-0.058	-0.025	20.354	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	215	SER	0	-0.007	0.000	19.737	0.017	0.017	0.000	0.000	0.000	0.000
192	A	216	GLU	-1	-0.789	-0.909	19.794	-0.102	-0.102	0.000	0.000	0.000	0.000
193	A	217	ARG	1	0.986	1.001	14.784	0.234	0.234	0.000	0.000	0.000	0.000
194	A	218	LEU	0	-0.045	-0.023	15.113	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	219	LEU	0	0.039	0.010	15.525	-0.048	-0.048	0.000	0.000	0.000	0.000
196	A	220	ASP	-1	-0.843	-0.899	13.809	-0.101	-0.101	0.000	0.000	0.000	0.000
197	A	221	LEU	0	-0.099	-0.047	9.804	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	222	TYR	0	0.017	0.003	11.292	-0.098	-0.098	0.000	0.000	0.000	0.000
199	A	223	ALA	0	0.005	0.003	13.624	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	224	ARG	1	0.939	0.967	5.620	0.210	0.210	0.000	0.000	0.000	0.000
201	A	225	SER	0	-0.077	-0.036	9.732	0.059	0.059	0.000	0.000	0.000	0.000
202	A	226	TYR	0	-0.032	-0.037	10.674	0.017	0.017	0.000	0.000	0.000	0.000
203	A	227	ALA	0	0.053	0.025	13.340	0.032	0.032	0.000	0.000	0.000	0.000
204	A	228	LYS	1	0.762	0.880	7.770	0.824	0.824	0.000	0.000	0.000	0.000
205	A	229	PRO	0	0.048	0.022	12.324	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	230	HIS	0	-0.011	-0.015	11.113	0.013	0.013	0.000	0.000	0.000	0.000
207	A	231	SER	0	-0.020	-0.011	12.388	-0.037	-0.037	0.000	0.000	0.000	0.000
208	A	232	LEU	0	-0.005	0.021	14.718	0.000	0.000	0.000	0.000	0.000	0.000
209	A	233	ASN	0	-0.079	-0.065	17.560	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	234	ALA	0	0.006	0.016	16.884	0.004	0.004	0.000	0.000	0.000	0.000
211	A	235	SER	0	-0.053	-0.039	17.582	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	236	PHE	0	0.007	-0.014	19.879	0.006	0.006	0.000	0.000	0.000	0.000
213	A	237	GLU	-1	-0.835	-0.910	22.132	-0.121	-0.121	0.000	0.000	0.000	0.000
214	A	238	TYR	0	-0.043	-0.036	18.715	0.013	0.013	0.000	0.000	0.000	0.000
215	A	239	TYR	0	-0.053	-0.033	23.379	0.016	0.016	0.000	0.000	0.000	0.000
216	A	240	ARG	1	0.765	0.847	24.226	0.131	0.131	0.000	0.000	0.000	0.000
217	A	241	ALA	0	0.027	0.038	27.290	0.011	0.011	0.000	0.000	0.000	0.000
218	A	242	LEU	0	0.012	0.016	29.010	0.002	0.002	0.000	0.000	0.000	0.000
219	A	243	ASN	0	0.067	0.018	30.646	0.001	0.001	0.000	0.000	0.000	0.000
220	A	244	GLU	-1	-0.947	-0.969	31.017	-0.121	-0.121	0.000	0.000	0.000	0.000
221	A	245	SER	0	0.025	0.010	29.869	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	246	VAL	0	-0.064	-0.009	32.272	0.001	0.001	0.000	0.000	0.000	0.000
223	A	247	ARG	1	0.920	0.956	35.292	0.099	0.099	0.000	0.000	0.000	0.000
224	A	248	GLN	0	0.039	0.008	30.967	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	249	ASN	0	0.016	-0.023	32.439	0.000	0.000	0.000	0.000	0.000	0.000
226	A	250	ALA	0	-0.043	-0.007	36.343	0.002	0.002	0.000	0.000	0.000	0.000
227	A	251	GLU	-1	-0.874	-0.924	39.143	-0.081	-0.081	0.000	0.000	0.000	0.000
228	A	252	LEU	0	-0.009	-0.010	34.078	0.001	0.001	0.000	0.000	0.000	0.000
229	A	253	ALA	0	-0.016	-0.003	38.320	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	254	LYS	1	0.806	0.903	39.841	0.086	0.086	0.000	0.000	0.000	0.000
231	A	255	THR	0	-0.063	-0.017	39.603	0.004	0.004	0.000	0.000	0.000	0.000
232	A	256	ARG	1	0.992	0.993	40.079	0.088	0.088	0.000	0.000	0.000	0.000
233	A	257	LEU	0	-0.028	-0.026	34.742	0.000	0.000	0.000	0.000	0.000	0.000
234	A	258	GLN	0	0.008	-0.016	38.589	0.006	0.006	0.000	0.000	0.000	0.000
235	A	259	MET	0	-0.032	0.027	34.251	0.003	0.003	0.000	0.000	0.000	0.000
236	A	260	PRO	0	0.019	0.007	36.581	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	261	THR	0	-0.055	-0.039	34.777	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	262	MET	0	-0.013	0.007	32.195	0.011	0.011	0.000	0.000	0.000	0.000
239	A	263	THR	0	-0.027	-0.026	33.300	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	264	LEU	0	-0.025	-0.029	29.830	0.008	0.008	0.000	0.000	0.000	0.000
241	A	265	ALA	0	0.025	0.002	32.131	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	266	GLY	0	0.042	0.035	32.437	0.003	0.003	0.000	0.000	0.000	0.000
243	A	267	GLY	0	-0.035	-0.051	33.202	0.005	0.005	0.000	0.000	0.000	0.000
244	A	268	GLY	0	-0.034	-0.006	34.800	0.008	0.008	0.000	0.000	0.000	0.000
245	A	269	ALA	0	0.024	0.001	34.230	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	270	GLY	0	0.039	0.008	31.394	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	271	GLY	0	-0.021	0.002	31.286	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	272	MET	0	-0.067	-0.040	32.127	0.009	0.009	0.000	0.000	0.000	0.000
249	A	273	GLY	0	0.020	0.014	34.700	0.008	0.008	0.000	0.000	0.000	0.000
250	A	274	THR	0	-0.011	-0.031	37.369	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	275	PHE	0	0.009	0.011	35.847	0.002	0.002	0.000	0.000	0.000	0.000
252	A	276	GLN	0	0.010	0.009	32.046	0.001	0.001	0.000	0.000	0.000	0.000
253	A	277	LEU	0	0.038	0.020	36.334	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	278	GLU	-1	-0.880	-0.949	38.910	-0.091	-0.091	0.000	0.000	0.000	0.000
255	A	279	GLN	0	-0.073	-0.033	35.684	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	280	MET	0	0.023	0.014	34.163	0.001	0.001	0.000	0.000	0.000	0.000
257	A	281	LYS	1	0.918	0.965	38.342	0.095	0.095	0.000	0.000	0.000	0.000
258	A	282	ALA	0	-0.086	-0.033	41.414	0.004	0.004	0.000	0.000	0.000	0.000
259	A	283	TYR	0	-0.065	-0.073	37.416	0.002	0.002	0.000	0.000	0.000	0.000
260	A	284	ALA	0	-0.036	-0.012	37.872	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	285	GLU	-1	-0.982	-0.983	39.975	-0.095	-0.095	0.000	0.000	0.000	0.000
262	A	286	ASP	-1	-0.869	-0.908	40.324	-0.113	-0.113	0.000	0.000	0.000	0.000
263	A	287	VAL	0	-0.028	-0.020	37.594	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	288	GLU	-1	-0.774	-0.829	38.043	-0.124	-0.124	0.000	0.000	0.000	0.000
265	A	289	GLY	0	0.001	-0.014	37.464	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	290	HIS	1	0.774	0.861	35.718	0.137	0.137	0.000	0.000	0.000	0.000
267	A	291	VAL	0	0.037	0.025	35.915	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	292	LEU	0	-0.039	-0.021	31.472	0.006	0.006	0.000	0.000	0.000	0.000
269	A	293	PRO	0	0.020	0.007	35.055	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	294	GLY	0	0.036	0.006	35.302	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	295	CYS	0	-0.066	-0.033	26.976	0.016	0.016	0.000	0.000	0.000	0.000
272	A	296	GLY	0	0.028	0.021	30.307	0.008	0.008	0.000	0.000	0.000	0.000
273	A	297	HIS	1	0.830	0.903	25.110	0.199	0.199	0.000	0.000	0.000	0.000
274	A	298	TRP	0	-0.073	-0.030	21.748	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	299	LEU	0	-0.015	-0.009	25.352	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	300	PRO	0	0.033	0.004	22.163	0.015	0.015	0.000	0.000	0.000	0.000
277	A	301	GLU	-1	-0.805	-0.906	19.560	-0.332	-0.332	0.000	0.000	0.000	0.000
278	A	302	GLU	-1	-0.767	-0.869	23.517	-0.144	-0.144	0.000	0.000	0.000	0.000
279	A	304	ALA	0	0.096	0.058	25.134	0.002	0.002	0.000	0.000	0.000	0.000
280	A	305	ALA	0	-0.007	0.001	26.879	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	306	PRO	0	-0.002	-0.002	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	307	MET	0	0.025	0.028	24.822	0.002	0.002	0.000	0.000	0.000	0.000
283	A	308	ASN	0	0.050	0.011	24.406	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	309	ARG	1	0.840	0.932	28.083	0.157	0.157	0.000	0.000	0.000	0.000
285	A	310	LEU	0	0.019	0.003	31.567	0.004	0.004	0.000	0.000	0.000	0.000
286	A	311	VAL	0	0.023	0.016	26.929	0.004	0.004	0.000	0.000	0.000	0.000
287	A	312	ILE	0	-0.016	-0.005	27.182	0.003	0.003	0.000	0.000	0.000	0.000
288	A	313	ASP	-1	-0.854	-0.928	30.114	-0.144	-0.144	0.000	0.000	0.000	0.000
289	A	314	PHE	0	0.003	-0.005	32.572	0.007	0.007	0.000	0.000	0.000	0.000
290	A	315	LEU	0	0.029	0.007	27.696	0.007	0.007	0.000	0.000	0.000	0.000
291	A	316	SER	0	-0.074	-0.031	31.606	0.002	0.002	0.000	0.000	0.000	0.000
292	A	317	ARG	1	0.834	0.903	33.320	0.140	0.140	0.000	0.000	0.000	0.000
293	A	318	GLY	0	0.017	0.030	34.588	0.008	0.008	0.000	0.000	0.000	0.000
294	A	319	ARG	1	0.945	0.958	34.056	0.131	0.131	0.000	0.000	0.000	0.000
295	A	320	HIS	1	0.869	0.944	30.261	0.155	0.155	0.000	0.000	0.000	0.000
296	A	321	HIS	0	-0.033	-0.016	28.422	0.020	0.020	0.000	0.000	0.000	0.000
297	A	322	HIS	0	0.025	0.022	30.559	-0.005	-0.005	0.000	0.000	0.000	0.000

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