FMO DATABASE

FMODB ID: K96N3

Calculation Name: 3T4X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T4X

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3491383.933773
FMO2-HF: Nuclear repulsion	3387911.331227
FMO2-HF: Total energy	-103472.602546
FMO2-MP2: Total energy	-103772.068696

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
0.188	1.661	-0.004	-0.627	-0.841	0.001

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.002

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	2	HIS	0	0.029	0.018	3.877	-0.593	0.880	-0.004	-0.627	-0.841	0.001
4	A	3	MET	0	0.116	0.075	5.834	0.440	0.440	0.000	0.000	0.000	0.000
5	A	4	GLN	0	-0.088	-0.053	8.569	0.196	0.196	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.075	0.026	10.902	0.093	0.093	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.972	1.007	12.915	0.320	0.320	0.000	0.000	0.000	0.000
8	A	7	GLY	0	-0.067	-0.033	14.866	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.922	0.971	15.068	0.287	0.287	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.032	-0.015	19.065	0.004	0.004	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.020	-0.006	19.884	0.007	0.007	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.004	0.004	22.005	0.001	0.001	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.010	0.010	22.225	0.006	0.006	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.053	0.051	25.189	0.002	0.002	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.054	0.015	28.152	0.005	0.005	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.074	-0.053	25.445	0.005	0.005	0.000	0.000	0.000	0.000
17	A	16	THR	0	0.016	0.004	26.915	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.019	-0.016	28.637	0.000	0.000	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.066	0.054	27.677	0.000	0.000	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.017	-0.005	23.244	0.000	0.000	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.050	0.025	23.351	0.001	0.001	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.926	0.976	23.749	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.006	-0.003	20.649	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.021	-0.024	19.365	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.019	0.008	18.802	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.012	0.002	18.023	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	26	SER	0	-0.003	-0.020	14.528	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.011	-0.015	14.639	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.038	-0.027	15.543	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.036	-0.001	13.667	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.932	-0.974	9.132	-0.352	-0.352	0.000	0.000	0.000	0.000
32	A	31	GLY	0	-0.047	-0.019	12.216	-0.078	-0.078	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.041	-0.024	14.545	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.036	-0.014	16.973	0.017	0.017	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.020	0.011	19.676	0.008	0.008	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.056	-0.036	22.304	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	ILE	0	0.022	0.018	23.765	0.007	0.007	0.000	0.000	0.000	0.000
38	A	37	ASN	0	0.041	0.003	27.277	0.003	0.003	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.010	0.002	30.375	0.005	0.005	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.941	0.979	33.185	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.853	0.900	36.810	0.005	0.005	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.891	-0.955	36.213	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.842	-0.903	35.772	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	43	ASN	0	0.091	0.033	33.336	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.024	0.007	30.572	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	ASN	0	0.021	-0.009	30.496	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.964	-0.961	31.088	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	47	THR	0	0.054	0.017	26.616	0.001	0.001	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.054	-0.027	26.689	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.876	0.937	26.664	0.019	0.019	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.872	-0.934	25.737	0.001	0.001	0.000	0.000	0.000	0.000
52	A	51	ILE	0	0.027	0.008	21.060	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.954	0.972	22.165	0.066	0.066	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.053	-0.019	23.514	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.034	-0.012	20.105	0.001	0.001	0.000	0.000	0.000	0.000
56	A	55	TYR	0	-0.021	-0.007	15.022	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.033	0.004	19.919	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.954	-0.967	18.661	-0.160	-0.160	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.047	-0.013	19.660	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.043	-0.019	19.797	0.004	0.004	0.000	0.000	0.000	0.000
61	A	60	LEU	0	0.016	0.008	21.774	0.003	0.003	0.000	0.000	0.000	0.000
62	A	61	GLN	0	-0.034	-0.042	24.453	0.001	0.001	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.013	0.029	27.794	0.003	0.003	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.001	-0.010	29.679	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.005	0.011	32.020	0.004	0.004	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.042	0.016	35.110	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.840	-0.927	35.747	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.060	-0.030	31.900	0.000	0.000	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.050	0.017	35.947	0.001	0.001	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.020	-0.003	38.444	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.956	-1.000	39.839	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	71	GLN	0	0.065	0.018	40.930	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.011	0.024	38.524	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	CYS	0	-0.053	-0.030	36.098	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.041	-0.023	36.604	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.847	-0.913	38.332	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.055	-0.036	31.800	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.059	-0.017	33.547	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.981	-0.978	34.789	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.919	0.972	33.838	0.038	0.038	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.014	-0.020	29.539	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	81	PRO	0	0.052	0.042	30.731	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.885	0.926	23.979	0.118	0.118	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.011	0.015	24.556	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.884	-0.932	21.011	-0.125	-0.125	0.000	0.000	0.000	0.000
86	A	85	ILE	0	-0.022	-0.023	17.600	0.003	0.003	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.013	0.016	21.949	0.001	0.001	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.040	0.021	20.358	0.007	0.007	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.031	-0.022	24.356	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	89	ASN	0	-0.015	-0.005	25.815	0.015	0.015	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.076	-0.047	27.686	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.017	0.009	31.235	0.001	0.001	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.061	-0.028	33.327	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	PHE	0	0.032	0.000	33.796	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.904	-0.959	38.223	0.017	0.017	0.000	0.000	0.000	0.000
96	A	95	PRO	0	-0.053	-0.026	40.837	0.001	0.001	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.041	0.021	43.206	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.923	-0.949	46.434	0.026	0.026	0.000	0.000	0.000	0.000
99	A	98	TYR	0	0.006	-0.015	47.409	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	99	PHE	0	-0.078	-0.050	49.030	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.877	-0.935	50.985	0.018	0.018	0.000	0.000	0.000	0.000
102	A	101	ILE	0	-0.120	-0.047	45.921	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	PRO	0	0.016	0.023	48.984	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.897	-0.957	49.612	0.011	0.011	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.870	-0.960	49.595	0.009	0.009	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.916	-0.974	46.149	0.014	0.014	0.000	0.000	0.000	0.000
107	A	106	TRP	0	-0.013	-0.003	44.377	0.002	0.002	0.000	0.000	0.000	0.000
108	A	107	PHE	0	-0.038	-0.011	44.173	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.998	1.013	42.748	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.027	0.013	39.633	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	PHE	0	0.000	0.014	39.366	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.900	-0.969	39.496	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.049	-0.033	36.553	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	113	ASN	0	-0.034	-0.033	35.125	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.045	-0.011	34.577	0.002	0.002	0.000	0.000	0.000	0.000
116	A	115	MET	0	-0.040	-0.008	35.904	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.029	0.024	33.983	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.054	0.021	32.068	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	118	VAL	0	0.018	0.009	33.001	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.831	0.934	35.213	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	LEU	0	0.042	0.024	31.176	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	121	THR	0	-0.038	-0.029	29.565	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.944	0.970	31.984	0.008	0.008	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.052	-0.028	34.164	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	124	TYR	0	0.000	-0.032	28.528	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.057	0.032	27.794	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.944	0.984	29.816	0.022	0.022	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.984	0.982	30.268	0.043	0.043	0.000	0.000	0.000	0.000
129	A	128	MET	0	-0.082	-0.033	24.538	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	129	ILE	0	0.053	0.036	26.936	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-1.010	-0.994	29.056	-0.050	-0.050	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.904	0.954	25.028	0.079	0.079	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.875	0.937	24.977	0.047	0.047	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.830	-0.914	19.888	-0.137	-0.137	0.000	0.000	0.000	0.000
135	A	134	GLY	0	-0.005	-0.017	21.438	0.005	0.005	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.850	0.949	16.092	0.056	0.056	0.000	0.000	0.000	0.000
137	A	136	VAL	0	0.001	0.002	21.756	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	137	ILE	0	-0.004	0.002	19.109	0.010	0.010	0.000	0.000	0.000	0.000
139	A	138	PHE	0	-0.030	-0.008	23.722	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	139	ILE	0	0.002	-0.007	23.027	0.010	0.010	0.000	0.000	0.000	0.000
141	A	140	ALA	0	0.004	0.002	26.527	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	141	SER	0	0.010	-0.011	28.803	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.842	-0.932	29.972	0.070	0.070	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.035	0.024	31.085	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	144	ALA	0	-0.050	-0.026	31.853	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	145	ILE	0	-0.060	-0.026	31.278	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	MET	0	-0.044	-0.023	34.537	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	PRO	0	0.013	0.008	36.345	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	SER	0	0.021	0.001	37.683	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	GLN	0	-0.054	-0.035	39.439	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.857	-0.918	39.171	0.041	0.041	0.000	0.000	0.000	0.000
152	A	151	MET	0	0.003	0.011	37.389	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	152	ALA	0	0.050	0.024	40.784	0.002	0.002	0.000	0.000	0.000	0.000
154	A	153	HIS	0	0.095	0.065	41.986	0.002	0.002	0.000	0.000	0.000	0.000
155	A	154	TYR	0	0.032	-0.008	33.071	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	155	SER	0	0.005	-0.002	37.441	0.003	0.003	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.015	0.025	37.664	0.002	0.002	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.065	-0.031	37.110	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.921	0.975	31.610	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	159	THR	0	0.014	-0.011	33.635	0.001	0.001	0.000	0.000	0.000	0.000
161	A	160	MET	0	-0.060	-0.026	35.412	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	161	GLN	0	0.047	0.006	30.473	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	LEU	0	0.002	0.009	30.184	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	SER	0	-0.016	0.004	32.153	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.003	-0.004	32.671	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	165	SER	0	-0.008	-0.025	27.588	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.885	0.933	27.922	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	167	SER	0	0.003	0.004	31.079	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.021	-0.026	30.131	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.040	0.028	27.413	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.897	-0.918	28.766	0.014	0.014	0.000	0.000	0.000	0.000
172	A	171	LEU	0	-0.028	-0.010	31.288	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	THR	0	-0.109	-0.063	26.451	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	173	THR	0	-0.004	0.005	27.368	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.036	0.013	27.591	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.141	-0.062	25.751	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	176	ASN	0	0.001	0.001	20.238	0.018	0.018	0.000	0.000	0.000	0.000
178	A	177	VAL	0	-0.059	-0.021	20.995	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	178	THR	0	-0.054	-0.022	20.003	0.005	0.005	0.000	0.000	0.000	0.000
180	A	179	VAL	0	0.007	0.001	22.930	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	180	ASN	0	-0.005	0.003	21.172	0.013	0.013	0.000	0.000	0.000	0.000
182	A	181	THR	0	0.020	0.017	24.244	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	182	ILE	0	-0.001	0.029	20.870	0.011	0.011	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.051	-0.032	24.259	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	184	PRO	0	0.013	-0.001	24.590	0.011	0.011	0.000	0.000	0.000	0.000
186	A	185	GLY	0	0.044	0.025	25.929	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	186	SER	0	-0.009	-0.009	28.138	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	187	THR	0	0.036	0.005	25.197	0.004	0.004	0.000	0.000	0.000	0.000
189	A	188	LEU	0	0.039	0.012	27.352	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	189	THR	0	-0.038	-0.010	27.595	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.718	-0.874	29.574	0.036	0.036	0.000	0.000	0.000	0.000
192	A	191	GLY	0	0.010	0.013	32.350	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	192	VAL	0	-0.032	-0.023	32.155	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	GLU	-1	-0.959	-0.980	31.972	0.043	0.043	0.000	0.000	0.000	0.000
195	A	194	THR	0	-0.027	-0.033	34.433	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	195	MET	0	-0.057	-0.031	36.719	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	196	LEU	0	-0.004	-0.006	34.141	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	ASN	0	-0.051	-0.024	37.836	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.073	-0.020	40.657	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.002	0.019	40.583	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	200	TYR	0	-0.037	-0.062	39.937	0.001	0.001	0.000	0.000	0.000	0.000
202	A	201	PRO	0	0.039	0.049	44.490	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	ASN	0	-0.060	-0.062	47.218	0.001	0.001	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.842	-0.899	45.334	0.037	0.037	0.000	0.000	0.000	0.000
205	A	204	GLN	0	-0.084	-0.042	44.991	0.001	0.001	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.003	-0.001	40.743	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.006	-0.004	37.194	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	ILE	0	0.083	0.020	33.191	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.887	-0.931	32.311	0.061	0.061	0.000	0.000	0.000	0.000
210	A	209	GLU	-1	-0.899	-0.943	34.120	0.051	0.051	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.028	-0.013	37.231	0.000	0.000	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.829	-0.919	29.959	0.088	0.088	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.918	0.958	34.601	-0.067	-0.067	0.000	0.000	0.000	0.000
214	A	213	ARG	1	0.761	0.854	35.536	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.118	0.062	34.815	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	MET	0	-0.049	-0.004	31.135	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.877	0.948	35.549	-0.059	-0.059	0.000	0.000	0.000	0.000
218	A	217	GLU	-1	-0.855	-0.907	38.279	0.046	0.046	0.000	0.000	0.000	0.000
219	A	218	ASN	0	0.055	0.023	38.551	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	219	ARG	1	0.852	0.940	33.976	-0.061	-0.061	0.000	0.000	0.000	0.000
221	A	220	PRO	0	0.032	0.029	35.113	0.006	0.006	0.000	0.000	0.000	0.000
222	A	221	THR	0	-0.058	-0.044	33.861	0.002	0.002	0.000	0.000	0.000	0.000
223	A	222	SER	0	-0.029	0.017	29.738	0.006	0.006	0.000	0.000	0.000	0.000
224	A	223	ILE	0	-0.019	-0.005	27.908	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	224	ILE	0	-0.063	-0.052	24.023	0.003	0.003	0.000	0.000	0.000	0.000
226	A	225	GLN	0	-0.085	-0.027	27.673	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	ARG	1	0.836	0.904	22.230	-0.161	-0.161	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.004	-0.011	28.913	0.003	0.003	0.000	0.000	0.000	0.000
229	A	228	ILE	0	-0.108	-0.048	23.127	0.005	0.005	0.000	0.000	0.000	0.000
230	A	229	ARG	1	1.002	1.008	19.990	-0.176	-0.176	0.000	0.000	0.000	0.000
231	A	230	PRO	0	0.067	0.027	22.279	0.014	0.014	0.000	0.000	0.000	0.000
232	A	231	GLU	-1	-0.876	-0.958	17.954	0.102	0.102	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.806	-0.885	17.789	0.199	0.199	0.000	0.000	0.000	0.000
234	A	233	ILE	0	-0.013	0.000	18.567	0.020	0.020	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.033	0.016	17.560	0.001	0.001	0.000	0.000	0.000	0.000
236	A	235	HIS	0	0.016	0.025	13.922	0.018	0.018	0.000	0.000	0.000	0.000
237	A	236	LEU	0	0.026	0.018	14.134	0.012	0.012	0.000	0.000	0.000	0.000
238	A	237	VAL	0	0.037	0.011	16.203	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	238	THR	0	0.000	0.021	11.991	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	239	PHE	0	-0.004	-0.005	10.334	-0.049	-0.049	0.000	0.000	0.000	0.000
241	A	240	LEU	0	-0.018	-0.037	12.988	-0.045	-0.045	0.000	0.000	0.000	0.000
242	A	241	SER	0	-0.037	-0.024	15.432	-0.034	-0.034	0.000	0.000	0.000	0.000
243	A	242	SER	0	-0.053	-0.021	10.858	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	243	PRO	0	0.005	-0.014	11.919	0.043	0.043	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.017	-0.019	7.411	0.063	0.063	0.000	0.000	0.000	0.000
246	A	245	SER	0	-0.038	0.009	11.584	0.045	0.045	0.000	0.000	0.000	0.000
247	A	246	SER	0	0.005	-0.002	14.587	0.017	0.017	0.000	0.000	0.000	0.000
248	A	247	ALA	0	-0.009	0.005	16.298	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	248	ILE	0	-0.051	-0.013	16.845	0.008	0.008	0.000	0.000	0.000	0.000
250	A	249	ASN	0	0.053	0.014	19.832	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	250	GLY	0	0.046	0.026	23.262	0.004	0.004	0.000	0.000	0.000	0.000
252	A	251	SER	0	-0.080	-0.043	23.219	0.007	0.007	0.000	0.000	0.000	0.000
253	A	252	ALA	0	0.031	0.006	25.323	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	253	LEU	0	-0.024	-0.020	19.886	0.007	0.007	0.000	0.000	0.000	0.000
255	A	254	ARG	1	0.935	0.981	23.817	-0.113	-0.113	0.000	0.000	0.000	0.000
256	A	255	ILE	0	-0.034	-0.004	19.681	0.018	0.018	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.708	-0.881	23.589	0.110	0.110	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.005	0.015	24.942	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	258	GLY	0	-0.014	-0.025	26.133	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	259	LEU	0	-0.045	-0.009	28.611	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	260	VAL	0	0.053	0.011	30.961	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	261	ARG	1	0.932	0.976	31.593	-0.075	-0.075	0.000	0.000	0.000	0.000
263	A	262	SER	0	0.010	0.001	32.237	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	263	VAL	0	-0.009	0.004	30.730	0.007	0.007	0.000	0.000	0.000	0.000
265	A	264	PHE	0	-0.011	-0.008	25.041	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)