FMO DATABASE

FMODB ID: R87G8

Calculation Name: 1JKW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JKW

Chain ID: A

ChEMBL ID:

UniProt ID: P51946

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3967643.967935
FMO2-HF: Nuclear repulsion	3853614.42733
FMO2-HF: Total energy	-114029.540605
FMO2-MP2: Total energy	-114355.643957

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:11:TRP)

Summations of interaction energy for fragment #1(A:11:TRP)

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.
-55.558	-41.48	35.092	-14.857	-34.311	-0.033

Interaction energy analysis for fragmet #1(A:11:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.022

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	13	PHE	0	-0.030	-0.007	2.470	-1.052	2.264	2.557	-2.035	-3.838	0.001
4	A	14	SER	0	0.006	-0.015	6.280	-0.882	-0.882	0.000	0.000	0.000	0.000
5	A	15	SER	0	0.001	-0.007	9.687	-0.388	-0.388	0.000	0.000	0.000	0.000
6	A	16	GLU	-1	-0.758	-0.873	10.380	0.898	0.898	0.000	0.000	0.000	0.000
7	A	17	GLU	-1	-0.786	-0.871	12.079	0.687	0.687	0.000	0.000	0.000	0.000
8	A	18	GLN	0	0.014	0.022	8.003	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	19	LEU	0	0.023	0.006	6.680	0.055	0.055	0.000	0.000	0.000	0.000
10	A	20	ALA	0	-0.025	-0.009	8.683	-0.268	-0.268	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.835	0.901	11.477	-0.834	-0.834	0.000	0.000	0.000	0.000
12	A	22	LEU	0	0.005	0.015	5.143	-0.083	-0.083	0.000	0.000	0.000	0.000
13	A	23	ARG	1	0.898	0.912	8.108	-1.067	-1.067	0.000	0.000	0.000	0.000
14	A	24	ALA	0	-0.012	-0.002	9.600	-0.131	-0.131	0.000	0.000	0.000	0.000
15	A	25	ASP	-1	-0.872	-0.929	10.731	0.186	0.186	0.000	0.000	0.000	0.000
16	A	26	ALA	0	0.001	0.010	8.854	-0.107	-0.107	0.000	0.000	0.000	0.000
17	A	27	ASN	0	-0.072	-0.057	10.888	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.888	0.922	14.262	-0.216	-0.216	0.000	0.000	0.000	0.000
19	A	29	LYS	1	0.980	0.994	9.957	0.887	0.887	0.000	0.000	0.000	0.000
20	A	30	PHE	0	0.038	0.018	14.565	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	31	ARG	1	0.816	0.886	15.992	0.026	0.026	0.000	0.000	0.000	0.000
22	A	32	CYS	0	-0.064	-0.037	17.985	0.018	0.018	0.000	0.000	0.000	0.000
23	A	33	LYS	1	0.845	0.912	14.307	0.579	0.579	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.038	0.019	19.252	0.011	0.011	0.000	0.000	0.000	0.000
25	A	35	VAL	0	-0.021	-0.013	21.537	0.016	0.016	0.000	0.000	0.000	0.000
26	A	36	ALA	0	-0.047	-0.015	22.109	0.011	0.011	0.000	0.000	0.000	0.000
27	A	37	ASN	0	-0.039	-0.021	20.995	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	38	GLY	0	-0.001	0.006	24.794	0.007	0.007	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.793	0.888	26.767	0.173	0.173	0.000	0.000	0.000	0.000
30	A	40	VAL	0	-0.015	-0.006	23.922	0.008	0.008	0.000	0.000	0.000	0.000
31	A	41	LEU	0	0.043	0.031	27.266	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	42	PRO	0	0.022	-0.016	24.745	0.000	0.000	0.000	0.000	0.000	0.000
33	A	43	ASN	0	-0.035	-0.015	24.805	0.001	0.001	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.771	-0.864	26.702	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	45	PRO	0	-0.013	-0.015	25.819	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	46	VAL	0	-0.047	-0.036	23.822	0.007	0.007	0.000	0.000	0.000	0.000
37	A	47	PHE	0	-0.017	-0.007	20.583	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	48	LEU	0	-0.018	-0.030	18.237	0.024	0.024	0.000	0.000	0.000	0.000
39	A	49	GLU	-1	-0.802	-0.890	18.538	0.046	0.046	0.000	0.000	0.000	0.000
40	A	50	PRO	0	0.030	0.003	14.329	0.004	0.004	0.000	0.000	0.000	0.000
41	A	51	HIS	0	0.029	0.011	15.156	0.041	0.041	0.000	0.000	0.000	0.000
42	A	52	GLU	-1	-0.762	-0.863	17.664	0.063	0.063	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.729	-0.837	13.315	-0.157	-0.157	0.000	0.000	0.000	0.000
44	A	54	MET	0	-0.004	0.017	12.251	0.032	0.032	0.000	0.000	0.000	0.000
45	A	55	THR	0	-0.044	-0.042	14.995	0.039	0.039	0.000	0.000	0.000	0.000
46	A	56	LEU	0	-0.003	-0.003	16.758	0.006	0.006	0.000	0.000	0.000	0.000
47	A	57	CYS	0	-0.032	-0.017	12.188	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.827	0.899	14.170	-0.301	-0.301	0.000	0.000	0.000	0.000
49	A	59	TYR	0	-0.009	0.000	16.482	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	60	TYR	0	0.019	-0.018	16.051	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	61	GLU	-1	-0.757	-0.861	12.398	0.699	0.699	0.000	0.000	0.000	0.000
52	A	62	LYS	1	0.907	0.956	15.616	-0.235	-0.235	0.000	0.000	0.000	0.000
53	A	63	ARG	1	0.927	0.978	19.297	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	64	LEU	0	0.020	0.018	14.049	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	65	LEU	0	0.023	0.013	16.915	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	66	GLU	-1	-0.930	-0.970	19.819	0.090	0.090	0.000	0.000	0.000	0.000
57	A	67	PHE	0	-0.032	-0.007	20.580	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	68	CYS	0	-0.031	-0.029	18.802	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	69	SER	0	-0.109	-0.057	21.484	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.039	-0.023	24.295	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	71	PHE	0	-0.028	-0.011	23.252	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.990	0.995	25.715	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	73	PRO	0	-0.038	-0.008	26.119	0.003	0.003	0.000	0.000	0.000	0.000
64	A	74	ALA	0	0.023	-0.006	25.553	0.000	0.000	0.000	0.000	0.000	0.000
65	A	75	MET	0	0.035	0.036	19.281	0.010	0.010	0.000	0.000	0.000	0.000
66	A	76	PRO	0	-0.004	0.016	19.861	0.026	0.026	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.844	0.853	18.317	-0.177	-0.177	0.000	0.000	0.000	0.000
68	A	78	SER	0	-0.090	-0.045	15.184	0.051	0.051	0.000	0.000	0.000	0.000
69	A	79	VAL	0	0.091	0.052	14.116	0.070	0.070	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.021	0.002	14.668	0.045	0.045	0.000	0.000	0.000	0.000
71	A	81	GLY	0	-0.015	0.002	12.999	0.055	0.055	0.000	0.000	0.000	0.000
72	A	82	THR	0	-0.023	-0.032	10.061	0.236	0.236	0.000	0.000	0.000	0.000
73	A	83	ALA	0	0.030	0.031	10.015	0.204	0.204	0.000	0.000	0.000	0.000
74	A	84	CYS	0	-0.060	-0.037	11.681	0.020	0.020	0.000	0.000	0.000	0.000
75	A	85	MET	0	-0.033	-0.005	3.599	0.077	0.337	0.004	-0.036	-0.228	0.000
76	A	86	TYR	0	-0.016	-0.042	7.094	0.665	0.665	0.000	0.000	0.000	0.000
77	A	87	PHE	0	0.039	0.007	7.344	-0.125	-0.125	0.000	0.000	0.000	0.000
78	A	88	LYS	1	0.737	0.846	7.050	-1.080	-1.080	0.000	0.000	0.000	0.000
79	A	89	ARG	1	0.837	0.913	2.230	-19.360	-18.463	16.869	-4.667	-13.100	0.042
80	A	90	PHE	0	0.026	0.027	3.159	-4.152	-2.806	0.147	-0.500	-0.993	-0.004
81	A	91	TYR	0	-0.023	-0.033	5.593	-0.725	-0.725	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.052	-0.016	3.151	-0.530	0.218	0.077	-0.174	-0.651	-0.001
83	A	93	ASN	0	-0.077	-0.044	2.864	-3.717	-2.074	0.393	-0.640	-1.397	-0.007
84	A	94	ASN	0	-0.047	-0.030	5.581	0.376	0.376	0.000	0.000	0.000	0.000
85	A	95	SER	0	0.023	-0.010	8.427	0.195	0.195	0.000	0.000	0.000	0.000
86	A	96	VAL	0	-0.002	-0.024	12.040	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	97	MET	0	-0.006	0.028	14.346	0.026	0.026	0.000	0.000	0.000	0.000
88	A	98	GLU	-1	-0.826	-0.850	13.464	-0.626	-0.626	0.000	0.000	0.000	0.000
89	A	99	TYR	0	-0.028	-0.039	11.027	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	100	HIS	0	0.040	0.026	14.248	0.043	0.043	0.000	0.000	0.000	0.000
91	A	101	PRO	0	0.036	0.021	14.657	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.777	0.852	15.661	0.128	0.128	0.000	0.000	0.000	0.000
93	A	103	ILE	0	0.024	0.019	16.577	0.024	0.024	0.000	0.000	0.000	0.000
94	A	104	ILE	0	0.028	0.037	10.605	0.020	0.020	0.000	0.000	0.000	0.000
95	A	105	MET	0	-0.034	-0.001	13.460	0.056	0.056	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.015	-0.010	15.393	0.037	0.037	0.000	0.000	0.000	0.000
97	A	107	THR	0	0.045	0.007	13.466	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	108	CYS	0	-0.089	-0.018	11.167	0.009	0.009	0.000	0.000	0.000	0.000
99	A	109	ALA	0	0.039	0.007	13.035	0.039	0.039	0.000	0.000	0.000	0.000
100	A	110	PHE	0	-0.008	0.008	16.525	0.013	0.013	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.066	0.033	9.873	0.002	0.002	0.000	0.000	0.000	0.000
102	A	112	ALA	0	-0.006	-0.002	13.323	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	113	CYS	0	-0.096	-0.049	14.429	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.819	0.921	16.029	0.191	0.191	0.000	0.000	0.000	0.000
105	A	115	VAL	0	0.012	0.008	10.949	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.861	-0.905	13.940	0.102	0.102	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.960	-0.976	16.266	-0.231	-0.231	0.000	0.000	0.000	0.000
108	A	118	PHE	0	-0.018	-0.004	19.203	0.019	0.019	0.000	0.000	0.000	0.000
109	A	119	ASN	0	0.000	-0.003	21.225	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	120	VAL	0	-0.057	-0.022	22.590	0.016	0.016	0.000	0.000	0.000	0.000
111	A	121	SER	0	0.017	-0.013	23.602	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	122	SER	0	0.079	0.025	22.789	0.020	0.020	0.000	0.000	0.000	0.000
113	A	123	PRO	0	0.072	0.030	24.248	0.013	0.013	0.000	0.000	0.000	0.000
114	A	124	GLN	0	0.008	0.020	27.298	0.004	0.004	0.000	0.000	0.000	0.000
115	A	125	PHE	0	-0.017	-0.003	19.207	0.015	0.015	0.000	0.000	0.000	0.000
116	A	126	VAL	0	0.046	0.019	23.478	0.022	0.022	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.036	0.029	25.605	0.010	0.010	0.000	0.000	0.000	0.000
118	A	128	ASN	0	-0.053	-0.018	25.674	0.023	0.023	0.000	0.000	0.000	0.000
119	A	129	LEU	0	-0.044	-0.017	23.389	0.020	0.020	0.000	0.000	0.000	0.000
120	A	130	ARG	1	0.869	0.945	25.520	0.001	0.001	0.000	0.000	0.000	0.000
121	A	131	GLU	-1	-0.775	-0.861	26.380	-0.073	-0.073	0.000	0.000	0.000	0.000
122	A	132	SER	0	0.033	0.017	30.837	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	133	PRO	0	0.071	0.025	31.492	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	134	LEU	0	0.040	0.019	31.131	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.005	0.011	28.936	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	136	GLN	0	-0.070	-0.044	27.091	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.840	-0.942	26.228	-0.174	-0.174	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.858	0.930	25.734	0.175	0.175	0.000	0.000	0.000	0.000
129	A	139	ALA	0	-0.010	-0.014	22.721	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	140	LEU	0	-0.034	-0.012	21.636	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.836	-0.908	21.983	-0.239	-0.239	0.000	0.000	0.000	0.000
132	A	142	GLN	0	-0.014	-0.021	19.859	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	143	ILE	0	-0.020	-0.002	17.262	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	144	LEU	0	-0.012	-0.006	16.947	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	145	GLU	-1	-0.942	-0.965	17.609	-0.476	-0.476	0.000	0.000	0.000	0.000
136	A	146	TYR	0	-0.017	-0.025	13.534	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.876	-0.952	12.594	-0.617	-0.617	0.000	0.000	0.000	0.000
138	A	148	LEU	0	-0.010	0.001	11.687	-0.144	-0.144	0.000	0.000	0.000	0.000
139	A	149	LEU	0	0.044	0.032	9.908	-0.276	-0.276	0.000	0.000	0.000	0.000
140	A	150	LEU	0	0.003	-0.016	7.423	-0.402	-0.402	0.000	0.000	0.000	0.000
141	A	151	ILE	0	0.011	-0.002	6.865	-0.328	-0.328	0.000	0.000	0.000	0.000
142	A	152	GLN	0	-0.015	-0.009	6.394	-0.689	-0.689	0.000	0.000	0.000	0.000
143	A	153	GLN	0	0.017	0.023	4.718	-1.822	-1.622	-0.001	-0.024	-0.174	0.000
144	A	154	LEU	0	-0.049	-0.016	2.781	-7.457	-3.887	1.433	-1.796	-3.206	-0.014
145	A	155	ASN	0	-0.067	-0.046	2.112	-3.630	-1.324	4.090	-1.776	-4.620	-0.017
146	A	156	PHE	0	0.027	0.008	3.698	0.144	0.316	0.005	0.025	-0.201	0.000
147	A	157	HIS	0	0.003	0.022	2.055	-12.403	-13.286	9.519	-3.183	-5.453	-0.033
148	A	158	LEU	0	0.045	0.024	4.394	2.140	2.368	-0.001	-0.016	-0.211	0.000
149	A	159	ILE	0	0.007	0.023	7.091	0.551	0.551	0.000	0.000	0.000	0.000
150	A	160	VAL	0	0.016	0.009	6.195	0.194	0.194	0.000	0.000	0.000	0.000
151	A	161	HIS	0	-0.017	0.004	7.721	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	162	ASN	0	0.024	-0.006	10.069	0.199	0.199	0.000	0.000	0.000	0.000
153	A	163	PRO	0	0.026	-0.007	11.545	-0.075	-0.075	0.000	0.000	0.000	0.000
154	A	164	TYR	0	0.039	0.002	14.429	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	165	ARG	1	0.996	1.014	14.947	-0.077	-0.077	0.000	0.000	0.000	0.000
156	A	166	PRO	0	-0.012	-0.009	15.213	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	167	PHE	0	-0.043	-0.010	18.379	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.755	-0.853	20.337	0.134	0.134	0.000	0.000	0.000	0.000
159	A	169	GLY	0	0.011	0.017	21.692	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	170	PHE	0	0.019	-0.007	18.753	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	171	LEU	0	-0.010	0.005	24.046	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	172	ILE	0	-0.027	-0.021	26.158	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	173	ASP	-1	-0.714	-0.795	26.710	0.157	0.157	0.000	0.000	0.000	0.000
164	A	174	LEU	0	-0.019	-0.013	27.029	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	175	LYS	1	0.912	0.966	28.874	-0.119	-0.119	0.000	0.000	0.000	0.000
166	A	176	THR	0	-0.047	-0.025	31.297	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	177	ARG	1	0.776	0.874	29.488	-0.152	-0.152	0.000	0.000	0.000	0.000
168	A	178	TYR	0	-0.045	-0.053	31.331	0.005	0.005	0.000	0.000	0.000	0.000
169	A	179	PRO	0	0.060	0.026	35.532	0.003	0.003	0.000	0.000	0.000	0.000
170	A	180	ILE	0	-0.003	0.008	37.707	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	181	LEU	0	-0.059	-0.033	31.686	0.001	0.001	0.000	0.000	0.000	0.000
172	A	182	GLU	-1	-0.890	-0.951	34.051	0.084	0.084	0.000	0.000	0.000	0.000
173	A	183	ASN	0	-0.036	-0.006	35.288	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	184	PRO	0	0.033	0.007	29.918	0.009	0.009	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.935	-0.962	29.930	0.100	0.100	0.000	0.000	0.000	0.000
176	A	186	ILE	0	0.039	0.016	30.511	0.008	0.008	0.000	0.000	0.000	0.000
177	A	187	LEU	0	0.009	0.024	26.935	0.010	0.010	0.000	0.000	0.000	0.000
178	A	188	ARG	1	0.869	0.891	24.494	-0.122	-0.122	0.000	0.000	0.000	0.000
179	A	189	LYS	1	0.884	0.934	25.602	-0.146	-0.146	0.000	0.000	0.000	0.000
180	A	190	THR	0	-0.040	-0.027	26.606	0.011	0.011	0.000	0.000	0.000	0.000
181	A	191	ALA	0	0.013	-0.006	23.228	0.020	0.020	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.783	-0.859	21.639	0.254	0.254	0.000	0.000	0.000	0.000
183	A	193	ASP	-1	-0.803	-0.880	21.548	0.212	0.212	0.000	0.000	0.000	0.000
184	A	194	PHE	0	-0.030	-0.027	20.568	0.018	0.018	0.000	0.000	0.000	0.000
185	A	195	LEU	0	0.020	0.008	15.580	0.037	0.037	0.000	0.000	0.000	0.000
186	A	196	ASN	0	-0.013	-0.015	17.066	0.065	0.065	0.000	0.000	0.000	0.000
187	A	197	ARG	1	0.879	0.941	17.993	-0.278	-0.278	0.000	0.000	0.000	0.000
188	A	198	ILE	0	-0.003	0.001	14.208	0.028	0.028	0.000	0.000	0.000	0.000
189	A	199	ALA	0	0.034	0.033	13.355	0.078	0.078	0.000	0.000	0.000	0.000
190	A	200	LEU	0	-0.033	-0.006	13.496	0.059	0.059	0.000	0.000	0.000	0.000
191	A	201	THR	0	-0.059	-0.039	14.202	0.000	0.000	0.000	0.000	0.000	0.000
192	A	202	ASP	-1	-0.721	-0.848	10.003	1.096	1.096	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.008	0.003	9.954	0.176	0.176	0.000	0.000	0.000	0.000
194	A	204	TYR	0	0.012	-0.011	8.450	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	205	LEU	0	-0.011	0.011	3.919	-0.132	0.143	0.000	-0.035	-0.239	0.000
196	A	206	LEU	0	-0.023	-0.011	6.155	0.347	0.347	0.000	0.000	0.000	0.000
197	A	207	TYR	0	-0.012	-0.006	8.913	-0.056	-0.056	0.000	0.000	0.000	0.000
198	A	208	THR	0	0.032	0.003	9.663	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	209	PRO	0	0.074	0.026	9.549	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	210	SER	0	0.015	-0.007	12.355	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	211	GLN	0	0.049	0.049	13.318	0.038	0.038	0.000	0.000	0.000	0.000
202	A	212	ILE	0	0.017	0.019	10.880	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	213	ALA	0	-0.007	-0.002	15.301	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	214	LEU	0	0.024	0.021	17.824	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	215	THR	0	0.001	-0.016	18.045	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	216	ALA	0	-0.014	0.011	19.224	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	217	ILE	0	0.019	0.034	21.005	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	218	LEU	0	0.021	0.009	23.548	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	219	SER	0	-0.042	-0.036	22.807	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	220	SER	0	-0.078	-0.057	24.796	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	221	ALA	0	0.018	0.009	26.820	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	222	SER	0	0.035	0.025	28.556	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	223	ARG	1	0.799	0.896	26.521	-0.216	-0.216	0.000	0.000	0.000	0.000
214	A	224	ALA	0	-0.020	-0.004	30.443	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	225	GLY	0	-0.011	0.005	33.111	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	226	ILE	0	-0.030	-0.010	32.522	0.001	0.001	0.000	0.000	0.000	0.000
217	A	227	THR	0	0.004	-0.011	31.987	0.017	0.017	0.000	0.000	0.000	0.000
218	A	228	MET	0	-0.017	-0.009	29.004	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	229	GLU	-1	-0.925	-0.963	31.767	0.175	0.175	0.000	0.000	0.000	0.000
220	A	230	SER	0	-0.026	-0.017	32.401	0.008	0.008	0.000	0.000	0.000	0.000
221	A	231	TYR	0	-0.031	-0.038	25.510	0.015	0.015	0.000	0.000	0.000	0.000
222	A	232	LEU	0	-0.017	-0.032	24.409	0.006	0.006	0.000	0.000	0.000	0.000
223	A	233	SER	0	-0.005	-0.007	27.047	0.007	0.007	0.000	0.000	0.000	0.000
224	A	234	GLU	-1	-0.772	-0.840	29.647	0.140	0.140	0.000	0.000	0.000	0.000
225	A	235	SER	0	-0.047	-0.027	27.279	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	236	LEU	0	-0.075	-0.039	22.159	0.002	0.002	0.000	0.000	0.000	0.000
227	A	237	MET	0	0.062	0.036	25.042	0.020	0.020	0.000	0.000	0.000	0.000
228	A	238	LEU	0	0.035	0.040	22.476	0.010	0.010	0.000	0.000	0.000	0.000
229	A	239	LYS	1	0.771	0.855	19.695	-0.252	-0.252	0.000	0.000	0.000	0.000
230	A	240	GLU	-1	-0.855	-0.915	15.404	0.205	0.205	0.000	0.000	0.000	0.000
231	A	241	ASN	0	-0.019	-0.015	12.616	0.072	0.072	0.000	0.000	0.000	0.000
232	A	242	ARG	1	0.928	0.943	13.988	-0.434	-0.434	0.000	0.000	0.000	0.000
233	A	243	THR	0	0.009	-0.004	15.982	0.042	0.042	0.000	0.000	0.000	0.000
234	A	244	CYS	0	0.010	0.008	19.044	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.068	0.049	22.488	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	246	SER	0	0.008	-0.004	23.433	0.003	0.003	0.000	0.000	0.000	0.000
237	A	247	GLN	0	0.083	0.024	18.564	0.003	0.003	0.000	0.000	0.000	0.000
238	A	248	LEU	0	-0.008	0.020	19.022	0.049	0.049	0.000	0.000	0.000	0.000
239	A	249	LEU	0	0.064	0.029	20.299	0.016	0.016	0.000	0.000	0.000	0.000
240	A	250	ASP	-1	-0.820	-0.901	21.150	0.416	0.416	0.000	0.000	0.000	0.000
241	A	251	ILE	0	0.011	0.026	15.081	0.030	0.030	0.000	0.000	0.000	0.000
242	A	252	MET	0	-0.022	-0.006	18.110	0.007	0.007	0.000	0.000	0.000	0.000
243	A	253	LYS	1	0.827	0.899	20.254	-0.384	-0.384	0.000	0.000	0.000	0.000
244	A	254	SER	0	-0.017	-0.016	17.527	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	255	MET	0	-0.019	0.002	15.419	0.012	0.012	0.000	0.000	0.000	0.000
246	A	256	ARG	1	0.894	0.943	17.910	-0.368	-0.368	0.000	0.000	0.000	0.000
247	A	257	ASN	0	0.008	0.001	20.602	-0.055	-0.055	0.000	0.000	0.000	0.000
248	A	258	LEU	0	0.035	0.015	14.376	-0.030	-0.030	0.000	0.000	0.000	0.000
249	A	259	VAL	0	-0.020	-0.001	18.571	-0.033	-0.033	0.000	0.000	0.000	0.000
250	A	260	LYS	1	0.827	0.899	20.301	-0.359	-0.359	0.000	0.000	0.000	0.000
251	A	261	LYS	1	0.837	0.912	17.550	-0.623	-0.623	0.000	0.000	0.000	0.000
252	A	262	TYR	0	0.048	0.037	16.858	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	263	GLU	-1	-0.822	-0.909	20.183	0.300	0.300	0.000	0.000	0.000	0.000
254	A	264	PRO	0	-0.063	-0.037	20.869	0.008	0.008	0.000	0.000	0.000	0.000
255	A	265	PRO	0	0.013	0.030	20.093	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	266	ARG	1	0.852	0.879	22.134	-0.137	-0.137	0.000	0.000	0.000	0.000
257	A	267	SER	0	0.001	-0.004	25.521	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	268	GLU	-1	-0.735	-0.840	27.570	0.091	0.091	0.000	0.000	0.000	0.000
259	A	269	GLU	-1	-0.860	-0.899	22.853	0.147	0.147	0.000	0.000	0.000	0.000
260	A	270	VAL	0	0.034	-0.001	21.902	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	271	ALA	0	-0.060	-0.019	24.199	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	272	VAL	0	0.025	0.012	26.795	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	273	LEU	0	0.007	-0.001	20.878	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	274	LYS	1	0.891	0.961	22.544	-0.054	-0.054	0.000	0.000	0.000	0.000
265	A	275	GLN	0	0.017	0.018	23.894	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	276	LYS	1	0.807	0.903	22.874	-0.035	-0.035	0.000	0.000	0.000	0.000
267	A	277	LEU	0	0.012	0.004	18.309	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	278	ASP	-1	-0.843	-0.923	21.884	-0.096	-0.096	0.000	0.000	0.000	0.000
269	A	279	ARG	1	0.841	0.936	24.309	0.039	0.039	0.000	0.000	0.000	0.000
270	A	280	CYS	0	-0.058	-0.032	20.475	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	281	HIS	0	-0.048	-0.032	17.357	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	282	SER	0	-0.057	-0.031	22.451	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	283	ALA	0	-0.030	0.000	25.523	0.003	0.003	0.000	0.000	0.000	0.000
274	A	284	GLU	-1	-0.836	-0.911	24.382	-0.185	-0.185	0.000	0.000	0.000	0.000
275	A	285	LEU	0	-0.020	-0.029	21.752	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	286	ALA	0	0.001	-0.003	18.908	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	287	LEU	0	-0.029	0.003	20.635	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:TRP)