FMO DATABASE

FMODB ID: JL8Q9

Calculation Name: 4LK4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LK4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KSQ6

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:

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	331
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4810114.194372
FMO2-HF: Nuclear repulsion	4684076.172592
FMO2-HF: Total energy	-126038.02178
FMO2-MP2: Total energy	-126406.062649

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:32:ARG)

Summations of interaction energy for fragment #1(A:32:ARG)

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.
-190.312	-190.616	36.048	-17.452	-18.29	-0.173

Interaction energy analysis for fragmet #1(A:32:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.872

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	34	ILE	0	0.001	0.001	2.440	-1.921	0.855	0.610	-1.070	-2.315	0.001
4	A	35	ASN	0	-0.007	-0.003	4.492	1.742	1.963	-0.001	-0.027	-0.193	0.000
5	A	36	GLY	0	0.041	0.014	8.026	-1.346	-1.346	0.000	0.000	0.000	0.000
6	A	37	SER	0	-0.015	-0.010	8.690	1.002	1.002	0.000	0.000	0.000	0.000
7	A	38	ASN	0	0.026	0.024	10.738	0.071	0.071	0.000	0.000	0.000	0.000
8	A	39	ALA	0	0.021	0.010	10.956	-0.720	-0.720	0.000	0.000	0.000	0.000
9	A	40	ASN	0	-0.028	-0.013	11.179	2.304	2.304	0.000	0.000	0.000	0.000
10	A	41	SER	0	0.043	0.006	12.785	-0.360	-0.360	0.000	0.000	0.000	0.000
11	A	42	ALA	0	0.004	0.003	15.693	0.274	0.274	0.000	0.000	0.000	0.000
12	A	43	GLU	-1	-0.888	-0.925	9.733	-21.318	-21.318	0.000	0.000	0.000	0.000
13	A	44	TRP	0	-0.115	-0.060	10.021	-0.284	-0.284	0.000	0.000	0.000	0.000
14	A	45	PRO	0	0.026	0.018	16.013	0.557	0.557	0.000	0.000	0.000	0.000
15	A	46	SER	0	-0.032	-0.040	19.001	0.413	0.413	0.000	0.000	0.000	0.000
16	A	47	ILE	0	-0.021	0.008	16.592	0.035	0.035	0.000	0.000	0.000	0.000
17	A	48	VAL	0	-0.019	-0.020	19.504	0.795	0.795	0.000	0.000	0.000	0.000
18	A	49	ALA	0	0.016	0.031	22.075	-0.462	-0.462	0.000	0.000	0.000	0.000
19	A	50	LEU	0	-0.027	-0.019	23.878	0.629	0.629	0.000	0.000	0.000	0.000
20	A	51	VAL	0	0.057	0.012	26.855	-0.133	-0.133	0.000	0.000	0.000	0.000
21	A	52	LYS	1	0.918	0.965	29.381	8.880	8.880	0.000	0.000	0.000	0.000
22	A	53	ARG	1	0.810	0.885	32.858	8.586	8.586	0.000	0.000	0.000	0.000
23	A	54	GLY	0	-0.042	-0.028	35.536	0.155	0.155	0.000	0.000	0.000	0.000
24	A	55	ALA	0	-0.056	-0.014	33.628	0.161	0.161	0.000	0.000	0.000	0.000
25	A	56	ASP	-1	-0.740	-0.883	30.969	-9.936	-9.936	0.000	0.000	0.000	0.000
26	A	57	ALA	0	-0.022	-0.005	27.853	-0.117	-0.117	0.000	0.000	0.000	0.000
27	A	58	TYR	0	-0.008	-0.027	24.573	-0.139	-0.139	0.000	0.000	0.000	0.000
28	A	59	GLN	0	-0.052	-0.037	27.497	-0.215	-0.215	0.000	0.000	0.000	0.000
29	A	60	GLY	0	-0.044	-0.016	30.265	0.016	0.016	0.000	0.000	0.000	0.000
30	A	61	GLN	0	-0.048	-0.026	21.911	0.085	0.085	0.000	0.000	0.000	0.000
31	A	62	PHE	0	-0.054	-0.037	26.584	0.089	0.089	0.000	0.000	0.000	0.000
32	A	63	CYS	0	-0.069	-0.012	23.652	-0.096	-0.096	0.000	0.000	0.000	0.000
33	A	64	GLY	0	0.091	0.067	20.697	0.175	0.175	0.000	0.000	0.000	0.000
34	A	65	GLY	0	0.007	0.004	21.258	0.404	0.404	0.000	0.000	0.000	0.000
35	A	66	SER	0	-0.039	-0.035	19.699	-0.317	-0.317	0.000	0.000	0.000	0.000
36	A	67	PHE	0	0.013	0.007	21.563	0.545	0.545	0.000	0.000	0.000	0.000
37	A	68	LEU	0	-0.015	-0.023	23.494	-0.354	-0.354	0.000	0.000	0.000	0.000
38	A	69	GLY	0	0.058	0.041	25.719	0.091	0.091	0.000	0.000	0.000	0.000
39	A	70	GLY	0	-0.008	-0.005	28.271	0.173	0.173	0.000	0.000	0.000	0.000
40	A	71	ARG	1	0.919	0.952	31.425	8.378	8.378	0.000	0.000	0.000	0.000
41	A	72	TYR	0	0.002	0.006	29.483	0.149	0.149	0.000	0.000	0.000	0.000
42	A	73	VAL	0	0.030	0.026	25.010	-0.285	-0.285	0.000	0.000	0.000	0.000
43	A	74	LEU	0	-0.023	0.003	21.253	0.372	0.372	0.000	0.000	0.000	0.000
44	A	75	THR	0	0.011	-0.015	22.643	-0.347	-0.347	0.000	0.000	0.000	0.000
45	A	76	ALA	0	0.040	0.025	21.850	0.034	0.034	0.000	0.000	0.000	0.000
46	A	77	ALA	0	-0.011	-0.004	23.764	0.447	0.447	0.000	0.000	0.000	0.000
47	A	78	HIS	1	0.869	0.917	22.041	13.788	13.788	0.000	0.000	0.000	0.000
48	A	80	PHE	0	-0.025	-0.039	27.326	0.320	0.320	0.000	0.000	0.000	0.000
49	A	81	ASP	-1	-0.722	-0.831	29.717	-10.176	-10.176	0.000	0.000	0.000	0.000
50	A	82	SER	0	-0.072	-0.035	32.194	0.269	0.269	0.000	0.000	0.000	0.000
51	A	83	ARG	1	0.923	0.981	29.547	10.593	10.593	0.000	0.000	0.000	0.000
52	A	84	SER	0	0.028	0.014	34.880	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	85	ALA	0	0.089	0.043	35.388	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	86	ALA	0	0.020	0.008	36.307	-0.101	-0.101	0.000	0.000	0.000	0.000
55	A	87	SER	0	-0.064	-0.029	36.438	0.067	0.067	0.000	0.000	0.000	0.000
56	A	88	VAL	0	-0.014	-0.010	31.010	-0.201	-0.201	0.000	0.000	0.000	0.000
57	A	89	ASP	-1	-0.723	-0.844	31.913	-8.694	-8.694	0.000	0.000	0.000	0.000
58	A	90	VAL	0	-0.011	-0.005	27.464	-0.332	-0.332	0.000	0.000	0.000	0.000
59	A	91	ILE	0	0.009	0.000	25.985	0.427	0.427	0.000	0.000	0.000	0.000
60	A	92	ILE	0	0.021	0.016	24.433	-0.556	-0.556	0.000	0.000	0.000	0.000
61	A	93	GLY	0	0.039	0.025	21.500	0.358	0.358	0.000	0.000	0.000	0.000
62	A	94	ALA	0	-0.048	-0.018	22.456	0.165	0.165	0.000	0.000	0.000	0.000
63	A	95	TYR	0	-0.037	-0.056	14.956	-0.217	-0.217	0.000	0.000	0.000	0.000
64	A	96	ASP	-1	-0.827	-0.923	20.037	-12.182	-12.182	0.000	0.000	0.000	0.000
65	A	97	LEU	0	-0.038	-0.030	22.070	0.585	0.585	0.000	0.000	0.000	0.000
66	A	98	ASN	0	-0.038	-0.020	24.719	0.681	0.681	0.000	0.000	0.000	0.000
67	A	99	ASN	0	-0.010	0.018	25.218	0.696	0.696	0.000	0.000	0.000	0.000
68	A	100	SER	0	0.000	-0.013	26.924	-0.159	-0.159	0.000	0.000	0.000	0.000
69	A	101	SER	0	-0.084	-0.044	28.291	0.152	0.152	0.000	0.000	0.000	0.000
70	A	102	GLN	0	0.006	0.007	22.156	-0.346	-0.346	0.000	0.000	0.000	0.000
71	A	103	GLY	0	0.056	0.025	25.586	-0.101	-0.101	0.000	0.000	0.000	0.000
72	A	104	GLU	-1	-0.867	-0.897	26.131	-9.366	-9.366	0.000	0.000	0.000	0.000
73	A	105	ARG	1	0.785	0.876	28.972	9.154	9.154	0.000	0.000	0.000	0.000
74	A	106	ILE	0	-0.022	-0.009	30.961	0.345	0.345	0.000	0.000	0.000	0.000
75	A	107	ALA	0	0.001	0.010	32.445	-0.204	-0.204	0.000	0.000	0.000	0.000
76	A	108	ALA	0	0.012	0.015	32.866	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	109	GLN	0	-0.072	-0.058	34.522	0.385	0.385	0.000	0.000	0.000	0.000
78	A	110	LYS	1	0.854	0.912	35.971	7.964	7.964	0.000	0.000	0.000	0.000
79	A	111	ILE	0	-0.009	-0.001	31.332	-0.234	-0.234	0.000	0.000	0.000	0.000
80	A	112	TYR	0	-0.039	0.000	31.977	0.306	0.306	0.000	0.000	0.000	0.000
81	A	113	ARG	1	0.844	0.885	29.854	9.700	9.700	0.000	0.000	0.000	0.000
82	A	114	HIS	0	0.075	0.044	27.560	0.511	0.511	0.000	0.000	0.000	0.000
83	A	115	LEU	0	0.020	0.011	30.412	0.023	0.023	0.000	0.000	0.000	0.000
84	A	116	SER	0	-0.015	-0.015	30.517	0.259	0.259	0.000	0.000	0.000	0.000
85	A	117	TYR	0	-0.080	-0.046	26.712	-0.302	-0.302	0.000	0.000	0.000	0.000
86	A	118	SER	0	-0.007	-0.001	28.916	0.399	0.399	0.000	0.000	0.000	0.000
87	A	119	PRO	0	0.009	-0.006	28.627	-0.366	-0.366	0.000	0.000	0.000	0.000
88	A	120	SER	0	-0.053	-0.014	29.030	-0.244	-0.244	0.000	0.000	0.000	0.000
89	A	121	ASN	0	0.034	0.000	26.267	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	122	LEU	0	-0.013	0.011	23.479	-0.513	-0.513	0.000	0.000	0.000	0.000
91	A	123	LEU	0	-0.002	0.011	23.863	-0.549	-0.549	0.000	0.000	0.000	0.000
92	A	124	ASN	0	-0.013	-0.033	24.684	0.185	0.185	0.000	0.000	0.000	0.000
93	A	125	ASP	-1	-0.731	-0.800	22.739	-12.866	-12.866	0.000	0.000	0.000	0.000
94	A	126	ILE	0	-0.042	-0.013	23.089	-0.596	-0.596	0.000	0.000	0.000	0.000
95	A	127	ALA	0	-0.006	-0.014	25.062	0.572	0.572	0.000	0.000	0.000	0.000
96	A	128	ILE	0	-0.023	0.003	26.510	-0.405	-0.405	0.000	0.000	0.000	0.000
97	A	129	VAL	0	0.004	0.000	28.326	0.374	0.374	0.000	0.000	0.000	0.000
98	A	130	GLU	-1	-0.742	-0.824	30.680	-8.657	-8.657	0.000	0.000	0.000	0.000
99	A	131	LEU	0	-0.001	-0.001	29.477	0.176	0.176	0.000	0.000	0.000	0.000
100	A	132	ALA	0	-0.003	-0.014	33.934	0.182	0.182	0.000	0.000	0.000	0.000
101	A	133	GLN	0	-0.034	-0.022	35.022	0.340	0.340	0.000	0.000	0.000	0.000
102	A	134	THR	0	-0.020	-0.014	33.500	-0.166	-0.166	0.000	0.000	0.000	0.000
103	A	135	SER	0	-0.025	-0.038	29.400	0.029	0.029	0.000	0.000	0.000	0.000
104	A	136	SER	0	-0.056	-0.040	30.495	0.004	0.004	0.000	0.000	0.000	0.000
105	A	137	LEU	0	0.008	0.016	25.290	-0.130	-0.130	0.000	0.000	0.000	0.000
106	A	138	PRO	0	0.028	0.007	22.192	0.030	0.030	0.000	0.000	0.000	0.000
107	A	139	ALA	0	-0.003	0.028	23.515	-0.183	-0.183	0.000	0.000	0.000	0.000
108	A	140	ILE	0	-0.007	0.000	16.785	-0.335	-0.335	0.000	0.000	0.000	0.000
109	A	141	THR	0	0.006	0.014	19.368	0.767	0.767	0.000	0.000	0.000	0.000
110	A	142	LEU	0	-0.025	-0.008	18.825	-0.893	-0.893	0.000	0.000	0.000	0.000
111	A	143	ALA	0	0.052	0.024	16.432	0.226	0.226	0.000	0.000	0.000	0.000
112	A	144	GLY	0	0.028	0.024	18.494	0.859	0.859	0.000	0.000	0.000	0.000
113	A	145	PRO	0	0.036	0.011	20.229	-0.667	-0.667	0.000	0.000	0.000	0.000
114	A	146	ALA	0	0.034	0.020	21.323	-0.158	-0.158	0.000	0.000	0.000	0.000
115	A	147	THR	0	0.008	0.011	15.160	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	148	ARG	1	0.952	0.970	14.051	19.267	19.267	0.000	0.000	0.000	0.000
117	A	149	THR	0	-0.011	-0.015	15.249	-0.967	-0.967	0.000	0.000	0.000	0.000
118	A	150	SER	0	-0.068	-0.031	16.647	0.375	0.375	0.000	0.000	0.000	0.000
119	A	151	LEU	0	-0.045	0.001	10.901	-0.463	-0.463	0.000	0.000	0.000	0.000
120	A	152	PRO	0	0.008	0.020	10.318	0.566	0.566	0.000	0.000	0.000	0.000
121	A	153	ALA	0	0.017	-0.001	9.588	-1.960	-1.960	0.000	0.000	0.000	0.000
122	A	154	LEU	0	-0.032	-0.035	4.469	0.742	0.837	-0.001	-0.004	-0.089	0.000
123	A	155	THR	0	-0.015	-0.011	4.841	-5.187	-5.121	-0.001	-0.001	-0.063	0.000
124	A	156	PRO	0	-0.005	-0.005	2.985	-2.393	-1.710	0.067	-0.160	-0.590	0.000
125	A	157	LEU	0	-0.043	-0.019	4.229	8.963	9.062	-0.001	-0.012	-0.085	0.000
126	A	158	THR	0	-0.031	-0.027	5.947	-4.151	-4.151	0.000	0.000	0.000	0.000
127	A	159	VAL	0	-0.017	0.003	8.347	2.991	2.991	0.000	0.000	0.000	0.000
128	A	160	ALA	0	0.034	0.008	10.868	-0.779	-0.779	0.000	0.000	0.000	0.000
129	A	161	GLY	0	-0.004	-0.010	13.361	0.910	0.910	0.000	0.000	0.000	0.000
130	A	162	TRP	0	0.003	-0.018	15.828	-0.790	-0.790	0.000	0.000	0.000	0.000
131	A	163	GLY	0	-0.064	-0.032	18.401	0.219	0.219	0.000	0.000	0.000	0.000
132	A	164	ILE	0	-0.099	-0.028	11.721	-0.384	-0.384	0.000	0.000	0.000	0.000
133	A	165	THR	0	-0.032	-0.026	13.481	-0.149	-0.149	0.000	0.000	0.000	0.000
134	A	173	PHE	0	0.059	0.034	21.323	-0.084	-0.084	0.000	0.000	0.000	0.000
135	A	174	THR	0	-0.017	-0.008	18.706	0.871	0.871	0.000	0.000	0.000	0.000
136	A	175	PRO	0	0.021	0.019	21.194	-0.293	-0.293	0.000	0.000	0.000	0.000
137	A	176	ILE	0	-0.004	0.013	16.380	0.216	0.216	0.000	0.000	0.000	0.000
138	A	177	LEU	0	-0.012	0.034	14.934	-0.558	-0.558	0.000	0.000	0.000	0.000
139	A	178	GLN	0	-0.018	-0.020	13.041	-1.160	-1.160	0.000	0.000	0.000	0.000
140	A	179	GLU	-1	-0.801	-0.922	8.140	-24.940	-24.940	0.000	0.000	0.000	0.000
141	A	180	VAL	0	-0.004	-0.009	7.274	-0.238	-0.238	0.000	0.000	0.000	0.000
142	A	181	ASP	-1	-0.796	-0.855	2.480	-54.028	-51.102	1.925	-2.307	-2.545	-0.023
143	A	182	VAL	0	-0.043	-0.030	5.183	0.961	0.961	0.000	0.000	0.000	0.000
144	A	183	ASP	-1	-0.773	-0.853	1.714	-143.865	-152.875	30.199	-12.770	-8.420	-0.153
145	A	184	LEU	0	-0.027	-0.002	4.470	7.591	7.683	-0.001	-0.047	-0.044	0.000
146	A	185	VAL	0	0.018	0.020	7.663	-1.803	-1.803	0.000	0.000	0.000	0.000
147	A	186	SER	0	-0.016	-0.013	9.953	0.999	0.999	0.000	0.000	0.000	0.000
148	A	187	GLN	0	0.027	0.016	13.060	-0.800	-0.800	0.000	0.000	0.000	0.000
149	A	188	SER	0	0.032	0.000	16.042	0.188	0.188	0.000	0.000	0.000	0.000
150	A	189	LEU	0	-0.002	-0.003	12.386	0.604	0.604	0.000	0.000	0.000	0.000
151	A	190	CYS	0	0.028	0.034	12.641	1.030	1.030	0.000	0.000	0.000	0.000
152	A	191	GLN	0	0.001	-0.004	15.813	0.527	0.527	0.000	0.000	0.000	0.000
153	A	192	ILE	0	-0.011	-0.007	18.821	0.594	0.594	0.000	0.000	0.000	0.000
154	A	193	VAL	0	-0.048	-0.023	15.335	0.522	0.522	0.000	0.000	0.000	0.000
155	A	194	MET	0	0.023	0.045	16.349	0.084	0.084	0.000	0.000	0.000	0.000
156	A	195	GLN	0	-0.021	-0.001	19.195	1.277	1.277	0.000	0.000	0.000	0.000
157	A	196	HIS	0	0.003	-0.011	22.403	0.333	0.333	0.000	0.000	0.000	0.000
158	A	197	GLY	0	-0.010	-0.007	24.443	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	198	ILE	0	-0.019	0.009	18.537	0.063	0.063	0.000	0.000	0.000	0.000
160	A	199	SER	0	0.029	0.020	21.948	0.424	0.424	0.000	0.000	0.000	0.000
161	A	200	SER	0	0.034	0.003	20.243	-0.634	-0.634	0.000	0.000	0.000	0.000
162	A	201	ASP	-1	-0.888	-0.941	20.220	-13.754	-13.754	0.000	0.000	0.000	0.000
163	A	202	PRO	0	-0.006	-0.021	17.210	-0.238	-0.238	0.000	0.000	0.000	0.000
164	A	203	ASN	0	-0.063	-0.012	19.051	-0.538	-0.538	0.000	0.000	0.000	0.000
165	A	204	SER	0	-0.027	-0.032	20.719	0.628	0.628	0.000	0.000	0.000	0.000
166	A	205	THR	0	0.088	0.033	20.678	-0.445	-0.445	0.000	0.000	0.000	0.000
167	A	206	ASN	0	-0.004	0.005	18.445	-0.147	-0.147	0.000	0.000	0.000	0.000
168	A	207	PHE	0	0.013	0.021	11.048	0.338	0.338	0.000	0.000	0.000	0.000
169	A	209	ALA	0	0.000	-0.007	7.912	-1.181	-1.181	0.000	0.000	0.000	0.000
170	A	210	ALA	0	0.003	0.003	6.761	2.768	2.768	0.000	0.000	0.000	0.000
171	A	211	ARG	1	0.895	0.957	6.100	19.752	19.752	0.000	0.000	0.000	0.000
172	A	212	LEU	0	-0.032	-0.025	2.550	-0.352	0.879	3.185	-0.927	-3.489	0.002
173	A	213	THR	0	-0.002	-0.002	6.258	1.055	1.055	0.000	0.000	0.000	0.000
174	A	214	LYS	1	0.848	0.928	7.354	37.576	37.576	0.000	0.000	0.000	0.000
175	A	215	ASH	0	-0.032	-0.109	11.799	1.900	1.900	0.000	0.000	0.000	0.000
176	A	216	SER	0	-0.119	-0.062	11.839	-1.650	-1.650	0.000	0.000	0.000	0.000
177	A	217	CYM	-1	-0.759	-0.823	12.759	-18.985	-18.985	0.000	0.000	0.000	0.000
178	A	218	GLN	0	0.050	-0.003	14.366	-1.275	-1.275	0.000	0.000	0.000	0.000
179	A	219	GLY	0	0.082	0.054	16.576	0.703	0.703	0.000	0.000	0.000	0.000
180	A	220	ASP	-1	-0.807	-0.896	18.680	-15.388	-15.388	0.000	0.000	0.000	0.000
181	A	221	ALA	0	-0.029	-0.014	19.138	-0.697	-0.697	0.000	0.000	0.000	0.000
182	A	222	GLY	0	0.028	-0.012	20.126	0.483	0.483	0.000	0.000	0.000	0.000
183	A	223	GLY	0	0.016	0.020	18.101	0.243	0.243	0.000	0.000	0.000	0.000
184	A	224	PRO	0	-0.031	-0.002	15.487	-0.292	-0.292	0.000	0.000	0.000	0.000
185	A	225	ILE	0	-0.010	0.012	9.081	-0.957	-0.957	0.000	0.000	0.000	0.000
186	A	226	VAL	0	-0.035	-0.024	11.016	1.391	1.391	0.000	0.000	0.000	0.000
187	A	227	VAL	0	0.018	0.003	9.698	-3.307	-3.307	0.000	0.000	0.000	0.000
188	A	228	LYS	1	0.847	0.909	2.916	42.340	42.857	0.067	-0.127	-0.457	0.000
189	A	229	THR	0	-0.032	-0.028	8.298	0.898	0.898	0.000	0.000	0.000	0.000
190	A	230	GLY	0	0.031	0.018	10.643	0.402	0.402	0.000	0.000	0.000	0.000
191	A	231	ARG	1	0.821	0.913	8.695	25.623	25.623	0.000	0.000	0.000	0.000
192	A	232	GLU	-1	-0.847	-0.915	13.482	-18.477	-18.477	0.000	0.000	0.000	0.000
193	A	233	GLN	0	0.006	0.003	14.243	-0.945	-0.945	0.000	0.000	0.000	0.000
194	A	234	LEU	0	-0.014	-0.009	11.468	1.110	1.110	0.000	0.000	0.000	0.000
195	A	235	GLY	0	0.028	-0.020	14.889	0.689	0.689	0.000	0.000	0.000	0.000
196	A	236	ILE	0	-0.032	0.001	15.709	-0.062	-0.062	0.000	0.000	0.000	0.000
197	A	237	VAL	0	-0.012	0.008	14.733	-0.142	-0.142	0.000	0.000	0.000	0.000
198	A	238	SER	0	-0.036	-0.046	17.006	1.151	1.151	0.000	0.000	0.000	0.000
199	A	239	TRP	0	0.033	-0.006	18.201	0.480	0.480	0.000	0.000	0.000	0.000
200	A	240	GLY	0	0.043	0.027	17.234	-1.013	-1.013	0.000	0.000	0.000	0.000
201	A	241	ASP	-1	-0.862	-0.963	12.703	-23.609	-23.609	0.000	0.000	0.000	0.000
202	A	242	GLU	-1	-0.876	-0.929	16.307	-14.034	-14.034	0.000	0.000	0.000	0.000
203	A	243	GLN	0	-0.117	-0.052	18.769	0.544	0.544	0.000	0.000	0.000	0.000
204	A	244	CYM	-1	-0.648	-0.671	17.806	-18.138	-18.138	0.000	0.000	0.000	0.000
205	A	245	ALA	0	-0.086	-0.100	19.088	0.307	0.307	0.000	0.000	0.000	0.000
206	A	246	LYS	1	0.858	0.908	15.990	16.027	16.027	0.000	0.000	0.000	0.000
207	A	247	THR	0	0.025	0.026	15.621	0.277	0.277	0.000	0.000	0.000	0.000
208	A	248	GLY	0	-0.024	-0.007	14.723	-1.375	-1.375	0.000	0.000	0.000	0.000
209	A	249	THR	0	-0.030	-0.024	14.958	1.121	1.121	0.000	0.000	0.000	0.000
210	A	250	TYR	0	-0.082	-0.058	10.719	-2.079	-2.079	0.000	0.000	0.000	0.000
211	A	251	GLY	0	0.099	0.067	12.089	1.576	1.576	0.000	0.000	0.000	0.000
212	A	252	VAL	0	-0.023	-0.039	13.369	-1.014	-1.014	0.000	0.000	0.000	0.000
213	A	253	TYR	0	0.011	-0.007	11.077	0.442	0.442	0.000	0.000	0.000	0.000
214	A	254	THR	0	-0.007	-0.021	15.903	0.092	0.092	0.000	0.000	0.000	0.000
215	A	255	ASN	0	-0.008	-0.024	17.321	-1.204	-1.204	0.000	0.000	0.000	0.000
216	A	256	VAL	0	0.023	0.012	17.761	0.950	0.950	0.000	0.000	0.000	0.000
217	A	257	SER	0	-0.041	-0.032	18.542	0.361	0.361	0.000	0.000	0.000	0.000
218	A	258	TYR	0	-0.030	-0.004	20.279	0.717	0.717	0.000	0.000	0.000	0.000
219	A	259	PHE	0	0.001	-0.004	22.212	0.641	0.641	0.000	0.000	0.000	0.000
220	A	260	ARG	1	0.896	0.948	21.971	13.423	13.423	0.000	0.000	0.000	0.000
221	A	261	ASP	-1	-0.833	-0.908	25.293	-10.385	-10.385	0.000	0.000	0.000	0.000
222	A	262	TRP	0	-0.034	-0.011	27.200	0.236	0.236	0.000	0.000	0.000	0.000
223	A	263	ILE	0	0.032	0.008	23.346	0.263	0.263	0.000	0.000	0.000	0.000
224	A	264	THR	0	-0.020	0.000	27.899	0.224	0.224	0.000	0.000	0.000	0.000
225	A	265	LYS	1	0.833	0.930	30.237	8.974	8.974	0.000	0.000	0.000	0.000
226	A	266	HIS	0	-0.088	-0.052	30.939	0.557	0.557	0.000	0.000	0.000	0.000
227	A	267	THR	0	-0.043	-0.034	28.805	-0.047	-0.047	0.000	0.000	0.000	0.000
228	A	268	ASN	0	0.028	0.015	32.135	0.138	0.138	0.000	0.000	0.000	0.000
229	A	269	GLN	0	-0.024	-0.011	35.285	0.214	0.214	0.000	0.000	0.000	0.000
230	A	270	LEU	0	-0.007	0.014	37.735	0.274	0.274	0.000	0.000	0.000	0.000
231	A	271	SER	0	-0.059	-0.054	38.354	-0.125	-0.125	0.000	0.000	0.000	0.000
232	A	272	TYR	0	-0.008	-0.036	37.378	0.189	0.189	0.000	0.000	0.000	0.000
233	A	273	ASP	-1	-0.807	-0.872	39.339	-7.614	-7.614	0.000	0.000	0.000	0.000
234	A	274	GLN	0	0.028	0.030	33.575	0.062	0.062	0.000	0.000	0.000	0.000
235	A	275	VAL	0	0.022	0.000	36.565	0.109	0.109	0.000	0.000	0.000	0.000
236	A	276	ALA	0	-0.004	0.017	39.685	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	277	ASN	0	0.007	-0.014	39.074	0.227	0.227	0.000	0.000	0.000	0.000
238	A	278	LEU	0	-0.018	-0.013	42.288	0.009	0.009	0.000	0.000	0.000	0.000
239	A	279	GLY	0	0.028	0.028	43.674	0.109	0.109	0.000	0.000	0.000	0.000
240	A	280	ILE	0	0.004	-0.008	44.563	0.085	0.085	0.000	0.000	0.000	0.000
241	A	281	ARG	1	0.872	0.931	47.389	6.634	6.634	0.000	0.000	0.000	0.000
242	A	282	PRO	0	-0.007	0.004	50.766	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	283	LEU	0	0.006	-0.003	53.929	-0.054	-0.054	0.000	0.000	0.000	0.000
244	A	284	GLY	0	0.000	0.005	55.824	0.078	0.078	0.000	0.000	0.000	0.000
245	A	285	LYS	1	0.845	0.898	55.108	5.447	5.447	0.000	0.000	0.000	0.000
246	A	286	VAL	0	-0.040	-0.002	50.924	0.029	0.029	0.000	0.000	0.000	0.000
247	A	287	SER	0	-0.019	-0.034	52.678	-0.056	-0.056	0.000	0.000	0.000	0.000
248	A	288	GLN	0	-0.055	-0.045	46.740	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	289	SER	0	0.028	0.016	49.751	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	290	PHE	0	-0.034	-0.006	42.827	-0.147	-0.147	0.000	0.000	0.000	0.000
251	A	291	THR	0	-0.002	-0.012	45.379	0.200	0.200	0.000	0.000	0.000	0.000
252	A	292	TYR	0	-0.020	-0.021	42.728	-0.174	-0.174	0.000	0.000	0.000	0.000
253	A	293	THR	0	0.009	-0.021	43.290	0.165	0.165	0.000	0.000	0.000	0.000
254	A	294	ASN	0	-0.004	-0.002	42.584	-0.413	-0.413	0.000	0.000	0.000	0.000
255	A	295	LEU	0	-0.037	-0.025	38.703	0.112	0.112	0.000	0.000	0.000	0.000
256	A	296	ASP	-1	-0.798	-0.880	40.052	-7.932	-7.932	0.000	0.000	0.000	0.000
257	A	297	ALA	0	0.011	0.013	41.830	0.176	0.176	0.000	0.000	0.000	0.000
258	A	298	ASN	0	-0.095	-0.038	42.819	0.318	0.318	0.000	0.000	0.000	0.000
259	A	299	ALA	0	0.017	0.007	45.396	-0.081	-0.081	0.000	0.000	0.000	0.000
260	A	300	LEU	0	-0.023	-0.011	42.960	-0.099	-0.099	0.000	0.000	0.000	0.000
261	A	301	THR	0	-0.003	-0.007	47.005	0.141	0.141	0.000	0.000	0.000	0.000
262	A	302	TYR	0	-0.073	-0.052	48.097	-0.164	-0.164	0.000	0.000	0.000	0.000
263	A	303	THR	0	-0.012	-0.030	48.129	0.166	0.166	0.000	0.000	0.000	0.000
264	A	304	GLY	0	0.008	0.001	48.363	0.075	0.075	0.000	0.000	0.000	0.000
265	A	305	ASN	0	-0.010	-0.001	46.783	-0.089	-0.089	0.000	0.000	0.000	0.000
266	A	306	THR	0	0.024	0.015	43.878	0.066	0.066	0.000	0.000	0.000	0.000
267	A	307	PHE	0	0.027	0.018	47.136	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	308	SER	0	-0.006	-0.010	49.768	0.036	0.036	0.000	0.000	0.000	0.000
269	A	309	SER	0	-0.075	-0.038	46.770	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	310	LEU	0	-0.025	0.007	45.397	-0.063	-0.063	0.000	0.000	0.000	0.000
271	A	311	PRO	0	0.008	-0.007	48.493	0.130	0.130	0.000	0.000	0.000	0.000
272	A	312	ALA	0	0.028	0.011	51.803	0.015	0.015	0.000	0.000	0.000	0.000
273	A	313	ASP	-1	-0.831	-0.904	51.678	-6.094	-6.094	0.000	0.000	0.000	0.000
274	A	314	PHE	0	-0.021	-0.003	48.067	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	315	SER	0	-0.003	-0.003	52.034	0.139	0.139	0.000	0.000	0.000	0.000
276	A	316	VAL	0	0.001	-0.006	51.558	-0.097	-0.097	0.000	0.000	0.000	0.000
277	A	317	LEU	0	-0.043	-0.011	54.056	0.120	0.120	0.000	0.000	0.000	0.000
278	A	318	SER	0	0.034	0.014	54.937	0.114	0.114	0.000	0.000	0.000	0.000
279	A	319	ASP	-1	-0.725	-0.844	52.415	-6.306	-6.306	0.000	0.000	0.000	0.000
280	A	320	GLY	0	0.070	0.038	53.379	0.088	0.088	0.000	0.000	0.000	0.000
281	A	321	CYS	0	-0.094	-0.028	48.393	0.149	0.149	0.000	0.000	0.000	0.000
282	A	322	SER	0	-0.027	-0.025	52.003	0.054	0.054	0.000	0.000	0.000	0.000
283	A	323	THR	0	-0.047	-0.017	54.804	0.116	0.116	0.000	0.000	0.000	0.000
284	A	324	LYS	1	0.819	0.892	52.274	6.117	6.117	0.000	0.000	0.000	0.000
285	A	325	VAL	0	-0.009	0.017	53.113	0.028	0.028	0.000	0.000	0.000	0.000
286	A	326	THR	0	-0.045	-0.030	51.423	-0.106	-0.106	0.000	0.000	0.000	0.000
287	A	327	LEU	0	-0.046	-0.019	47.065	0.050	0.050	0.000	0.000	0.000	0.000
288	A	328	ALA	0	0.040	0.013	48.458	-0.130	-0.130	0.000	0.000	0.000	0.000
289	A	329	THR	0	-0.007	-0.026	44.531	-0.038	-0.038	0.000	0.000	0.000	0.000
290	A	330	GLY	0	-0.010	-0.007	45.931	0.106	0.106	0.000	0.000	0.000	0.000
291	A	331	GLU	-1	-0.851	-0.895	46.955	-5.999	-5.999	0.000	0.000	0.000	0.000
292	A	332	SER	0	-0.003	-0.006	47.555	-0.204	-0.204	0.000	0.000	0.000	0.000
293	A	334	SER	0	0.025	0.003	48.506	-0.121	-0.121	0.000	0.000	0.000	0.000
294	A	335	VAL	0	-0.014	-0.001	48.849	0.130	0.130	0.000	0.000	0.000	0.000
295	A	336	GLU	-1	-0.885	-0.924	49.966	-5.945	-5.945	0.000	0.000	0.000	0.000
296	A	337	VAL	0	-0.029	-0.008	47.995	0.101	0.101	0.000	0.000	0.000	0.000
297	A	338	ALA	0	0.030	-0.001	51.418	0.008	0.008	0.000	0.000	0.000	0.000
298	A	339	VAL	0	-0.022	-0.012	48.828	-0.053	-0.053	0.000	0.000	0.000	0.000
299	A	340	ASP	-1	-0.823	-0.883	52.297	-5.487	-5.487	0.000	0.000	0.000	0.000
300	A	341	ALA	0	-0.010	0.004	51.948	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	342	GLN	0	-0.006	-0.027	53.802	0.092	0.092	0.000	0.000	0.000	0.000
302	A	343	HIS	0	-0.017	0.000	53.095	0.057	0.057	0.000	0.000	0.000	0.000
303	A	344	TYR	0	-0.009	-0.009	52.105	-0.063	-0.063	0.000	0.000	0.000	0.000
304	A	345	ARG	1	0.863	0.936	47.303	6.517	6.517	0.000	0.000	0.000	0.000
305	A	346	GLN	0	-0.010	0.008	41.335	-0.095	-0.095	0.000	0.000	0.000	0.000
306	A	347	TYR	0	-0.049	-0.029	45.545	0.050	0.050	0.000	0.000	0.000	0.000
307	A	348	GLN	0	-0.023	-0.042	37.898	-0.131	-0.131	0.000	0.000	0.000	0.000
308	A	349	TYR	0	-0.051	-0.027	43.283	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	350	ASP	-1	-0.738	-0.834	38.723	-8.176	-8.176	0.000	0.000	0.000	0.000
310	A	351	PHE	0	0.005	-0.004	42.255	0.124	0.124	0.000	0.000	0.000	0.000
311	A	352	GLU	-1	-0.808	-0.900	39.366	-8.166	-8.166	0.000	0.000	0.000	0.000
312	A	353	LEU	0	-0.007	0.015	43.170	0.205	0.205	0.000	0.000	0.000	0.000
313	A	354	ILE	0	-0.034	-0.031	43.159	-0.225	-0.225	0.000	0.000	0.000	0.000
314	A	355	PHE	0	0.023	0.002	43.546	0.201	0.201	0.000	0.000	0.000	0.000
315	A	356	SER	0	0.031	0.028	43.975	-0.197	-0.197	0.000	0.000	0.000	0.000
316	A	357	TYR	0	0.030	0.005	38.564	0.053	0.053	0.000	0.000	0.000	0.000
317	A	358	ALA	0	0.031	0.017	44.724	-0.045	-0.045	0.000	0.000	0.000	0.000
318	A	359	GLY	0	-0.017	-0.006	40.884	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	360	GLY	0	0.024	0.017	40.488	-0.177	-0.177	0.000	0.000	0.000	0.000
320	A	361	SER	0	-0.092	-0.052	40.541	0.181	0.181	0.000	0.000	0.000	0.000
321	A	362	LYS	1	0.825	0.911	38.976	7.787	7.787	0.000	0.000	0.000	0.000
322	A	363	ARG	1	0.879	0.928	38.601	7.854	7.854	0.000	0.000	0.000	0.000
323	A	364	ALA	0	0.039	0.035	38.407	-0.235	-0.235	0.000	0.000	0.000	0.000
324	A	365	THR	0	-0.030	-0.031	37.644	0.117	0.117	0.000	0.000	0.000	0.000
325	A	366	SER	0	0.001	-0.007	38.582	-0.214	-0.214	0.000	0.000	0.000	0.000
326	A	367	ARG	1	0.772	0.849	35.584	8.541	8.541	0.000	0.000	0.000	0.000
327	A	368	ILE	0	0.003	0.019	41.515	0.002	0.002	0.000	0.000	0.000	0.000
328	A	369	GLN	0	0.035	0.015	39.322	-0.155	-0.155	0.000	0.000	0.000	0.000
329	A	370	LEU	0	-0.041	-0.005	43.734	0.037	0.037	0.000	0.000	0.000	0.000
330	A	371	ASP	-1	-0.846	-0.930	44.321	-7.235	-7.235	0.000	0.000	0.000	0.000
331	A	372	THR	0	0.030	0.029	46.719	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:ARG)