FMO DATABASE

FMODB ID: 6Y64Z

Calculation Name: 1IK6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IK6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZUR7

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	294
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4058012.20116
FMO2-HF: Nuclear repulsion	3946136.754379
FMO2-HF: Total energy	-111875.446781
FMO2-MP2: Total energy	-112202.665246

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:1:VAL)

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

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.
-3.107	1.496	1.359	-2.023	-3.94	0.001

Interaction energy analysis for fragmet #1(A:1:VAL)

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 : -0.017

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	3	GLY	0	0.008	-0.003	3.677	-0.674	0.916	0.000	-0.714	-0.876	0.003
4	A	4	VAL	0	0.011	0.017	5.915	-0.334	-0.334	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.011	0.015	5.418	-0.421	-0.421	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.005	0.006	7.892	0.244	0.244	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.007	0.025	10.305	-0.043	-0.043	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.014	-0.027	11.962	0.067	0.067	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.001	0.000	13.808	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	MET	0	0.030	0.011	15.197	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.014	0.005	16.078	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.894	0.948	13.903	0.264	0.264	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.051	0.025	11.759	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.002	0.006	12.362	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.012	0.006	15.035	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.063	-0.026	8.583	0.052	0.052	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.035	0.031	11.171	0.032	0.032	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.017	-0.001	12.113	0.052	0.052	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.014	-0.007	14.209	0.040	0.040	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.742	-0.854	8.286	-0.337	-0.337	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.764	-0.862	11.259	0.173	0.173	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.060	-0.004	14.143	0.020	0.020	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.865	-0.909	14.016	0.031	0.031	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.845	0.930	11.500	-0.221	-0.221	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.815	-0.887	14.958	0.126	0.126	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.823	-0.916	18.209	0.030	0.030	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.799	0.878	19.938	-0.106	-0.106	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.043	-0.009	17.323	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.025	0.024	20.677	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.008	-0.017	20.472	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.042	-0.019	23.475	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.042	0.006	26.541	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.968	-0.953	29.100	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	43	LEU	0	0.000	-0.018	23.028	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	44	VAL	0	0.027	0.010	18.599	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	45	THR	0	0.043	0.009	19.136	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.970	-0.973	20.464	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	47	GLY	0	0.060	0.024	19.969	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	48	LEU	0	0.004	0.006	17.849	0.007	0.007	0.000	0.000	0.000	0.000
40	A	49	TYR	0	0.045	0.028	21.394	0.012	0.012	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.928	-0.967	23.726	-0.049	-0.049	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.777	0.891	14.964	0.029	0.029	0.000	0.000	0.000	0.000
43	A	52	PHE	0	-0.033	-0.033	17.122	0.007	0.007	0.000	0.000	0.000	0.000
44	A	53	GLY	0	0.032	0.032	23.331	0.007	0.007	0.000	0.000	0.000	0.000
45	A	54	PRO	0	0.013	-0.026	26.790	0.000	0.000	0.000	0.000	0.000	0.000
46	A	55	GLU	-1	-0.953	-0.962	29.001	0.012	0.012	0.000	0.000	0.000	0.000
47	A	56	ARG	1	0.750	0.865	19.677	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	57	VAL	0	-0.072	-0.032	23.201	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	58	ILE	0	-0.032	-0.027	25.801	0.000	0.000	0.000	0.000	0.000	0.000
50	A	59	ASP	-1	-0.870	-0.927	29.013	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	60	THR	0	-0.040	-0.030	30.939	0.004	0.004	0.000	0.000	0.000	0.000
52	A	61	PRO	0	0.024	0.023	33.112	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.068	-0.038	35.073	0.003	0.003	0.000	0.000	0.000	0.000
54	A	63	ASN	0	0.047	0.020	36.105	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	64	GLU	-1	-0.749	-0.894	32.765	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.043	0.033	33.690	0.001	0.001	0.000	0.000	0.000	0.000
57	A	66	GLY	0	0.040	0.024	35.277	0.002	0.002	0.000	0.000	0.000	0.000
58	A	67	ILE	0	0.000	0.004	30.079	0.003	0.003	0.000	0.000	0.000	0.000
59	A	68	LEU	0	0.026	0.015	29.461	0.002	0.002	0.000	0.000	0.000	0.000
60	A	69	GLY	0	0.015	0.007	31.539	0.003	0.003	0.000	0.000	0.000	0.000
61	A	70	PHE	0	-0.017	-0.020	30.867	0.004	0.004	0.000	0.000	0.000	0.000
62	A	71	ALA	0	0.009	-0.001	27.486	0.003	0.003	0.000	0.000	0.000	0.000
63	A	72	MET	0	-0.039	-0.004	28.056	0.006	0.006	0.000	0.000	0.000	0.000
64	A	73	GLY	0	-0.008	-0.001	30.693	0.005	0.005	0.000	0.000	0.000	0.000
65	A	74	MET	0	-0.006	-0.001	27.464	0.004	0.004	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.036	0.022	27.010	0.005	0.005	0.000	0.000	0.000	0.000
67	A	76	MET	0	-0.151	-0.081	28.011	0.009	0.009	0.000	0.000	0.000	0.000
68	A	77	ALA	0	-0.022	0.000	30.798	0.003	0.003	0.000	0.000	0.000	0.000
69	A	78	GLY	0	-0.056	-0.021	27.751	0.003	0.003	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.019	-0.008	24.999	0.007	0.007	0.000	0.000	0.000	0.000
71	A	80	LYS	1	0.773	0.851	18.902	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	81	PRO	0	0.006	0.016	21.762	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	82	VAL	0	0.009	-0.004	18.982	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	83	ALA	0	0.008	-0.001	22.330	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.917	-0.927	24.509	-0.077	-0.077	0.000	0.000	0.000	0.000
76	A	85	ILE	0	-0.010	-0.016	25.968	0.004	0.004	0.000	0.000	0.000	0.000
77	A	86	GLN	0	0.038	0.001	28.199	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	87	PHE	0	-0.060	-0.025	28.049	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	88	VAL	0	-0.006	0.002	32.625	0.000	0.000	0.000	0.000	0.000	0.000
80	A	89	ASP	-1	-0.767	-0.875	35.456	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	90	PHE	0	-0.100	-0.057	38.291	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	91	ILE	0	-0.094	-0.060	39.975	0.000	0.000	0.000	0.000	0.000	0.000
83	A	92	TRP	0	-0.064	-0.022	38.991	0.001	0.001	0.000	0.000	0.000	0.000
84	A	93	LEU	0	0.005	0.010	34.380	0.000	0.000	0.000	0.000	0.000	0.000
85	A	94	GLY	0	0.051	0.016	34.009	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	95	ALA	0	0.007	-0.003	32.938	0.002	0.002	0.000	0.000	0.000	0.000
87	A	96	ASP	-1	-0.854	-0.926	33.975	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.886	-0.961	34.727	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	98	LEU	0	-0.017	-0.006	27.876	0.003	0.003	0.000	0.000	0.000	0.000
90	A	99	LEU	0	0.032	0.004	31.888	0.003	0.003	0.000	0.000	0.000	0.000
91	A	100	ASN	0	-0.054	-0.010	33.463	0.004	0.004	0.000	0.000	0.000	0.000
92	A	101	HIS	0	0.063	0.032	31.864	0.005	0.005	0.000	0.000	0.000	0.000
93	A	102	ILE	0	0.017	0.008	28.450	0.004	0.004	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.030	0.029	31.252	0.003	0.003	0.000	0.000	0.000	0.000
95	A	104	LYS	1	0.765	0.902	33.072	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	105	LEU	0	-0.020	-0.013	27.711	0.002	0.002	0.000	0.000	0.000	0.000
97	A	106	ARG	1	0.955	0.978	31.188	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	107	TYR	0	-0.072	-0.045	32.348	0.002	0.002	0.000	0.000	0.000	0.000
99	A	108	ARG	1	0.901	0.941	32.687	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	109	SER	0	0.004	0.009	37.636	0.001	0.001	0.000	0.000	0.000	0.000
101	A	110	GLY	0	0.017	0.016	36.946	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	111	GLY	0	0.003	-0.020	36.246	0.001	0.001	0.000	0.000	0.000	0.000
103	A	112	ASN	0	0.013	0.022	35.506	0.001	0.001	0.000	0.000	0.000	0.000
104	A	113	TYR	0	0.022	0.013	31.404	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	114	LYS	1	0.920	0.958	28.004	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	115	ALA	0	0.020	-0.019	27.699	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	116	PRO	0	0.030	0.036	23.067	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	117	LEU	0	0.004	0.002	23.592	0.001	0.001	0.000	0.000	0.000	0.000
109	A	118	VAL	0	0.024	0.012	18.800	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	119	VAL	0	0.013	0.015	22.114	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.802	0.882	19.085	0.077	0.077	0.000	0.000	0.000	0.000
112	A	121	THR	0	0.015	-0.015	22.815	0.007	0.007	0.000	0.000	0.000	0.000
113	A	122	PRO	0	0.022	0.024	24.546	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	123	VAL	0	-0.005	0.005	24.656	0.008	0.008	0.000	0.000	0.000	0.000
115	A	124	GLY	0	-0.002	0.001	26.561	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	136	SER	0	0.032	0.012	31.257	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	137	PRO	0	0.079	0.009	28.627	0.002	0.002	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.768	-0.843	26.993	-0.056	-0.056	0.000	0.000	0.000	0.000
119	A	139	ALA	0	-0.037	-0.019	28.951	0.003	0.003	0.000	0.000	0.000	0.000
120	A	140	ILE	0	-0.022	-0.001	32.087	0.003	0.003	0.000	0.000	0.000	0.000
121	A	141	PHE	0	0.049	0.023	28.231	0.004	0.004	0.000	0.000	0.000	0.000
122	A	142	VAL	0	-0.037	-0.019	26.719	0.003	0.003	0.000	0.000	0.000	0.000
123	A	143	HIS	0	0.002	0.004	28.746	0.002	0.002	0.000	0.000	0.000	0.000
124	A	144	THR	0	-0.038	-0.017	30.290	0.004	0.004	0.000	0.000	0.000	0.000
125	A	145	PRO	0	-0.008	-0.012	29.720	0.001	0.001	0.000	0.000	0.000	0.000
126	A	146	GLY	0	0.008	-0.012	28.749	0.001	0.001	0.000	0.000	0.000	0.000
127	A	147	LEU	0	-0.025	0.006	25.958	0.003	0.003	0.000	0.000	0.000	0.000
128	A	148	VAL	0	-0.001	0.021	20.289	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	149	VAL	0	-0.020	-0.006	23.214	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	150	VAL	0	0.002	0.006	17.519	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	151	MET	0	-0.037	-0.001	19.421	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	152	PRO	0	-0.010	0.024	15.278	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	153	SER	0	-0.049	-0.061	16.021	0.005	0.005	0.000	0.000	0.000	0.000
134	A	154	THR	0	-0.055	-0.047	11.839	0.011	0.011	0.000	0.000	0.000	0.000
135	A	155	PRO	0	0.017	0.011	11.811	0.007	0.007	0.000	0.000	0.000	0.000
136	A	156	TYR	0	0.042	0.033	3.894	-0.154	0.048	-0.001	-0.020	-0.181	0.000
137	A	157	ASN	0	0.042	0.008	9.176	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	158	ALA	0	0.004	0.009	11.356	0.045	0.045	0.000	0.000	0.000	0.000
139	A	159	LYS	1	0.748	0.853	5.758	0.886	0.886	0.000	0.000	0.000	0.000
140	A	160	GLY	0	0.023	0.006	8.398	0.047	0.047	0.000	0.000	0.000	0.000
141	A	161	LEU	0	0.001	-0.012	9.136	0.084	0.084	0.000	0.000	0.000	0.000
142	A	162	LEU	0	0.003	0.021	12.816	0.041	0.041	0.000	0.000	0.000	0.000
143	A	163	LYS	1	0.781	0.879	7.053	0.046	0.046	0.000	0.000	0.000	0.000
144	A	164	ALA	0	-0.032	-0.014	11.875	0.054	0.054	0.000	0.000	0.000	0.000
145	A	165	ALA	0	-0.018	-0.015	13.091	0.025	0.025	0.000	0.000	0.000	0.000
146	A	166	ILE	0	0.007	0.014	15.101	0.013	0.013	0.000	0.000	0.000	0.000
147	A	167	ARG	1	0.701	0.791	9.233	-0.273	-0.273	0.000	0.000	0.000	0.000
148	A	168	GLY	0	-0.007	0.012	16.028	0.016	0.016	0.000	0.000	0.000	0.000
149	A	169	ASP	-1	-0.929	-0.969	18.382	0.058	0.058	0.000	0.000	0.000	0.000
150	A	170	ASP	-1	-0.923	-0.954	21.507	0.026	0.026	0.000	0.000	0.000	0.000
151	A	171	PRO	0	-0.046	-0.013	22.282	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	172	VAL	0	-0.006	-0.016	19.371	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	173	VAL	0	-0.005	0.012	22.653	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	174	PHE	0	-0.019	-0.036	15.585	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	175	LEU	0	0.031	0.007	20.992	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	176	GLU	-1	-0.731	-0.846	19.466	-0.123	-0.123	0.000	0.000	0.000	0.000
157	A	177	PRO	0	0.030	0.001	20.399	0.008	0.008	0.000	0.000	0.000	0.000
158	A	178	LYS	1	0.881	0.945	22.614	0.057	0.057	0.000	0.000	0.000	0.000
159	A	179	ILE	0	-0.066	-0.035	24.289	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	180	LEU	0	-0.004	-0.001	19.039	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	181	TYR	0	-0.038	-0.035	19.682	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	182	ARG	1	0.936	0.955	19.869	0.104	0.104	0.000	0.000	0.000	0.000
163	A	183	ALA	0	-0.037	0.009	19.524	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	184	PRO	0	0.095	0.026	17.300	0.014	0.014	0.000	0.000	0.000	0.000
165	A	185	ARG	1	0.895	0.939	15.606	0.215	0.215	0.000	0.000	0.000	0.000
166	A	186	GLU	-1	-0.756	-0.886	10.523	-0.374	-0.374	0.000	0.000	0.000	0.000
167	A	187	GLU	-1	-0.909	-0.959	7.832	-0.763	-0.763	0.000	0.000	0.000	0.000
168	A	188	VAL	0	-0.035	-0.017	7.036	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	189	PRO	0	0.028	0.015	2.553	-1.091	-0.081	1.105	-0.763	-1.351	0.000
170	A	190	GLU	-1	-0.886	-0.950	4.520	-0.290	-0.165	-0.001	-0.008	-0.116	0.000
171	A	191	GLY	0	0.011	0.008	3.110	0.151	0.396	0.032	-0.089	-0.188	0.000
172	A	192	ASP	-1	-0.825	-0.874	3.889	-0.031	0.113	-0.001	0.004	-0.148	0.000
173	A	193	TYR	0	-0.057	-0.038	2.513	-0.268	0.988	0.226	-0.425	-1.057	-0.002
174	A	194	VAL	0	-0.003	-0.007	4.648	-0.081	-0.050	-0.001	-0.008	-0.023	0.000
175	A	195	VAL	0	-0.034	-0.015	7.775	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	196	GLU	-1	-0.872	-0.931	10.128	0.073	0.073	0.000	0.000	0.000	0.000
177	A	197	ILE	0	0.037	0.009	13.025	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	198	GLY	0	0.016	-0.007	16.341	0.015	0.015	0.000	0.000	0.000	0.000
179	A	199	LYS	1	0.812	0.917	12.138	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	200	ALA	0	-0.020	-0.003	16.015	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	201	ARG	1	0.821	0.895	12.806	0.202	0.202	0.000	0.000	0.000	0.000
182	A	202	VAL	0	0.008	0.002	15.623	0.001	0.001	0.000	0.000	0.000	0.000
183	A	203	ALA	0	-0.059	-0.031	15.088	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	204	ARG	1	0.856	0.907	16.108	0.078	0.078	0.000	0.000	0.000	0.000
185	A	205	GLU	-1	-0.877	-0.932	15.899	-0.091	-0.091	0.000	0.000	0.000	0.000
186	A	206	GLY	0	-0.025	-0.015	19.644	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	207	ASP	-1	-0.899	-0.946	23.449	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	208	ASP	-1	-0.783	-0.881	26.415	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	209	VAL	0	-0.047	-0.041	27.829	0.003	0.003	0.000	0.000	0.000	0.000
190	A	210	THR	0	0.019	0.041	24.784	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	211	LEU	0	-0.038	-0.029	24.764	0.003	0.003	0.000	0.000	0.000	0.000
192	A	212	VAL	0	0.025	0.015	23.861	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	213	THR	0	-0.047	-0.050	22.050	0.000	0.000	0.000	0.000	0.000	0.000
194	A	214	TYR	0	0.024	-0.032	20.844	0.000	0.000	0.000	0.000	0.000	0.000
195	A	215	GLY	0	0.044	0.029	20.486	0.004	0.004	0.000	0.000	0.000	0.000
196	A	216	ALA	0	0.011	-0.010	21.025	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	217	VAL	0	-0.072	-0.036	22.949	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	218	VAL	0	0.039	0.044	17.877	0.004	0.004	0.000	0.000	0.000	0.000
199	A	219	HIS	0	0.023	-0.004	16.978	0.007	0.007	0.000	0.000	0.000	0.000
200	A	220	LYS	1	0.891	0.954	21.343	0.088	0.088	0.000	0.000	0.000	0.000
201	A	221	ALA	0	-0.009	-0.014	22.860	0.006	0.006	0.000	0.000	0.000	0.000
202	A	222	LEU	0	0.012	0.005	17.537	0.006	0.006	0.000	0.000	0.000	0.000
203	A	223	GLU	-1	-0.868	-0.928	21.890	-0.097	-0.097	0.000	0.000	0.000	0.000
204	A	224	ALA	0	-0.051	-0.042	24.569	0.005	0.005	0.000	0.000	0.000	0.000
205	A	225	ALA	0	-0.034	-0.016	23.084	0.006	0.006	0.000	0.000	0.000	0.000
206	A	226	GLU	-1	-0.824	-0.892	22.554	-0.099	-0.099	0.000	0.000	0.000	0.000
207	A	227	ARG	1	0.753	0.871	25.406	0.083	0.083	0.000	0.000	0.000	0.000
208	A	228	VAL	0	-0.042	-0.014	28.386	0.006	0.006	0.000	0.000	0.000	0.000
209	A	229	LYS	1	0.956	0.972	29.517	0.037	0.037	0.000	0.000	0.000	0.000
210	A	230	ALA	0	-0.018	-0.008	30.294	0.000	0.000	0.000	0.000	0.000	0.000
211	A	231	SER	0	0.028	0.016	25.814	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	232	VAL	0	-0.017	-0.026	24.857	0.004	0.004	0.000	0.000	0.000	0.000
213	A	233	GLU	-1	-0.746	-0.829	21.017	-0.059	-0.059	0.000	0.000	0.000	0.000
214	A	234	VAL	0	-0.051	-0.028	20.020	0.005	0.005	0.000	0.000	0.000	0.000
215	A	235	VAL	0	0.009	0.002	19.410	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	236	ASP	-1	-0.763	-0.874	16.492	-0.150	-0.150	0.000	0.000	0.000	0.000
217	A	237	LEU	0	0.025	-0.014	17.873	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	238	GLN	0	0.009	0.036	13.063	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	239	THR	0	0.010	0.006	17.592	0.002	0.002	0.000	0.000	0.000	0.000
220	A	240	LEU	0	-0.069	-0.046	19.787	0.003	0.003	0.000	0.000	0.000	0.000
221	A	241	ASN	0	-0.047	0.003	23.138	0.008	0.008	0.000	0.000	0.000	0.000
222	A	242	PRO	0	0.063	0.026	22.109	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	243	LEU	0	0.037	-0.002	22.523	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	244	ASP	-1	-0.737	-0.827	19.115	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	245	PHE	0	-0.013	-0.035	22.143	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	246	ASP	-1	-0.861	-0.917	22.661	0.006	0.006	0.000	0.000	0.000	0.000
227	A	247	THR	0	-0.065	-0.055	18.944	0.000	0.000	0.000	0.000	0.000	0.000
228	A	248	VAL	0	-0.019	-0.015	21.807	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	249	LEU	0	-0.004	0.006	24.583	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	250	LYS	1	0.949	0.982	19.032	0.012	0.012	0.000	0.000	0.000	0.000
231	A	251	SER	0	-0.028	-0.037	22.915	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	252	VAL	0	0.005	-0.003	24.649	0.000	0.000	0.000	0.000	0.000	0.000
233	A	253	SER	0	-0.052	-0.043	27.961	0.003	0.003	0.000	0.000	0.000	0.000
234	A	254	LYS	1	0.759	0.880	22.201	0.045	0.045	0.000	0.000	0.000	0.000
235	A	255	THR	0	0.002	-0.013	26.513	0.001	0.001	0.000	0.000	0.000	0.000
236	A	256	GLY	0	0.049	0.049	29.277	0.000	0.000	0.000	0.000	0.000	0.000
237	A	257	ARG	1	0.759	0.858	30.904	0.033	0.033	0.000	0.000	0.000	0.000
238	A	258	LEU	0	0.018	0.020	28.312	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	259	ILE	0	-0.028	-0.007	29.395	0.002	0.002	0.000	0.000	0.000	0.000
240	A	260	ILE	0	-0.007	0.006	27.960	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	261	ALA	0	-0.022	-0.029	27.505	0.003	0.003	0.000	0.000	0.000	0.000
242	A	262	HIS	0	0.025	0.015	26.748	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	263	ASP	-1	-0.916	-0.982	26.794	-0.077	-0.077	0.000	0.000	0.000	0.000
244	A	264	SER	0	0.001	0.005	29.229	0.003	0.003	0.000	0.000	0.000	0.000
245	A	265	PRO	0	0.026	0.002	30.986	0.000	0.000	0.000	0.000	0.000	0.000
246	A	266	LYS	1	0.927	0.964	33.973	0.038	0.038	0.000	0.000	0.000	0.000
247	A	267	THR	0	-0.094	-0.085	35.336	0.002	0.002	0.000	0.000	0.000	0.000
248	A	268	GLY	0	-0.003	0.008	37.081	0.000	0.000	0.000	0.000	0.000	0.000
249	A	269	GLY	0	0.043	0.031	33.148	0.001	0.001	0.000	0.000	0.000	0.000
250	A	270	LEU	0	0.074	0.036	25.749	0.003	0.003	0.000	0.000	0.000	0.000
251	A	271	GLY	0	0.042	0.004	30.351	0.002	0.002	0.000	0.000	0.000	0.000
252	A	272	ALA	0	-0.115	-0.066	31.192	0.002	0.002	0.000	0.000	0.000	0.000
253	A	273	GLU	-1	-0.830	-0.914	31.620	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	274	VAL	0	0.010	0.014	27.684	0.002	0.002	0.000	0.000	0.000	0.000
255	A	275	ARG	1	0.847	0.907	30.634	0.027	0.027	0.000	0.000	0.000	0.000
256	A	276	ALA	0	-0.021	-0.002	33.543	0.002	0.002	0.000	0.000	0.000	0.000
257	A	277	LEU	0	0.055	0.022	30.151	0.003	0.003	0.000	0.000	0.000	0.000
258	A	278	VAL	0	-0.019	-0.018	30.440	0.002	0.002	0.000	0.000	0.000	0.000
259	A	279	ALA	0	-0.061	-0.033	33.184	0.001	0.001	0.000	0.000	0.000	0.000
260	A	280	GLU	-1	-0.939	-0.962	36.342	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	281	LYS	1	0.880	0.935	32.743	0.006	0.006	0.000	0.000	0.000	0.000
262	A	282	ALA	0	-0.032	-0.017	32.303	0.001	0.001	0.000	0.000	0.000	0.000
263	A	283	LEU	0	0.017	0.018	34.367	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	284	ASP	-1	-0.859	-0.915	35.755	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	285	ARG	1	0.850	0.909	31.193	0.007	0.007	0.000	0.000	0.000	0.000
266	A	286	LEU	0	-0.058	-0.007	33.161	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	287	THR	0	-0.001	0.002	35.597	0.001	0.001	0.000	0.000	0.000	0.000
268	A	288	ALA	0	-0.018	-0.018	35.614	0.000	0.000	0.000	0.000	0.000	0.000
269	A	289	PRO	0	-0.035	-0.011	37.039	0.000	0.000	0.000	0.000	0.000	0.000
270	A	290	VAL	0	0.055	0.043	33.054	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	291	ILE	0	-0.027	-0.010	33.718	0.001	0.001	0.000	0.000	0.000	0.000
272	A	292	ARG	1	0.918	0.975	32.823	0.030	0.030	0.000	0.000	0.000	0.000
273	A	293	LEU	0	-0.073	-0.034	31.202	0.002	0.002	0.000	0.000	0.000	0.000
274	A	294	ALA	0	0.027	-0.006	31.482	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	295	GLY	0	0.021	0.035	32.914	0.001	0.001	0.000	0.000	0.000	0.000
276	A	296	PRO	0	-0.035	-0.023	34.399	0.003	0.003	0.000	0.000	0.000	0.000
277	A	297	ASP	-1	-0.775	-0.867	36.951	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	298	VAL	0	-0.027	0.001	38.929	0.001	0.001	0.000	0.000	0.000	0.000
279	A	311	PRO	0	0.057	0.034	29.496	0.002	0.002	0.000	0.000	0.000	0.000
280	A	312	THR	0	-0.028	-0.020	30.312	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	313	VAL	0	0.100	0.052	27.608	0.003	0.003	0.000	0.000	0.000	0.000
282	A	314	GLU	-1	-0.778	-0.887	30.001	-0.064	-0.064	0.000	0.000	0.000	0.000
283	A	315	ARG	1	0.819	0.912	33.429	0.054	0.054	0.000	0.000	0.000	0.000
284	A	316	ILE	0	0.045	0.020	27.458	0.004	0.004	0.000	0.000	0.000	0.000
285	A	317	ILE	0	0.043	0.037	30.272	0.002	0.002	0.000	0.000	0.000	0.000
286	A	318	LYS	1	0.947	0.966	32.254	0.047	0.047	0.000	0.000	0.000	0.000
287	A	319	ALA	0	-0.020	-0.003	32.825	0.003	0.003	0.000	0.000	0.000	0.000
288	A	320	ILE	0	0.051	0.023	28.331	0.003	0.003	0.000	0.000	0.000	0.000
289	A	321	GLU	-1	-0.913	-0.959	32.617	-0.040	-0.040	0.000	0.000	0.000	0.000
290	A	322	TYR	0	-0.057	-0.018	35.709	0.003	0.003	0.000	0.000	0.000	0.000
291	A	323	VAL	0	0.034	0.006	32.732	0.002	0.002	0.000	0.000	0.000	0.000
292	A	324	MET	0	-0.040	0.000	33.063	0.002	0.002	0.000	0.000	0.000	0.000
293	A	325	ARG	1	0.798	0.904	35.807	0.035	0.035	0.000	0.000	0.000	0.000
294	A	326	TYR	0	-0.004	0.005	37.881	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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