FMO DATABASE

FMODB ID: Z636N

Calculation Name: 1L1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1L1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZ41

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	228
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2714817.920612
FMO2-HF: Nuclear repulsion	2629983.753138
FMO2-HF: Total energy	-84834.167474
FMO2-MP2: Total energy	-85087.841095

3D Structure Molmil

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:24:ASP)

Summations of interaction energy for fragment #1(A:24:ASP)

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.
118.89	123.321	7.327	-6.104	-5.653	-0.034

Interaction energy analysis for fragmet #1(A:24:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.967 / q_NPA : -0.978

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	26	GLU	-1	-0.917	-0.956	1.954	34.837	38.342	7.209	-5.683	-5.031	-0.036
4	A	27	SER	0	-0.015	-0.009	2.501	-4.034	-3.128	0.119	-0.419	-0.606	0.002
5	A	28	PRO	0	0.033	0.016	5.148	0.401	0.421	-0.001	-0.002	-0.016	0.000
6	A	29	ILE	0	0.033	0.016	8.446	0.113	0.113	0.000	0.000	0.000	0.000
7	A	30	VAL	0	0.016	0.008	5.287	-1.382	-1.382	0.000	0.000	0.000	0.000
8	A	31	ASN	0	-0.003	-0.008	5.193	0.154	0.154	0.000	0.000	0.000	0.000
9	A	32	VAL	0	0.002	0.007	8.428	-1.015	-1.015	0.000	0.000	0.000	0.000
10	A	33	VAL	0	0.017	0.008	10.968	-1.132	-1.132	0.000	0.000	0.000	0.000
11	A	34	GLU	-1	-0.918	-0.954	8.006	28.415	28.415	0.000	0.000	0.000	0.000
12	A	35	ALA	0	-0.077	-0.031	11.154	-0.839	-0.839	0.000	0.000	0.000	0.000
13	A	36	CYS	0	-0.043	-0.033	13.643	-1.508	-1.508	0.000	0.000	0.000	0.000
14	A	37	ALA	0	0.041	0.015	14.974	-1.130	-1.130	0.000	0.000	0.000	0.000
15	A	38	PRO	0	-0.029	-0.018	15.583	-1.051	-1.051	0.000	0.000	0.000	0.000
16	A	39	ALA	0	-0.006	0.007	18.539	-0.690	-0.690	0.000	0.000	0.000	0.000
17	A	40	VAL	0	-0.044	-0.020	19.707	-0.838	-0.838	0.000	0.000	0.000	0.000
18	A	41	VAL	0	-0.040	-0.006	22.015	0.191	0.191	0.000	0.000	0.000	0.000
19	A	42	LYS	1	0.792	0.903	25.007	-10.473	-10.473	0.000	0.000	0.000	0.000
20	A	43	ILE	0	-0.010	-0.032	27.322	-0.176	-0.176	0.000	0.000	0.000	0.000
21	A	44	ASP	-1	-0.793	-0.884	30.972	9.627	9.627	0.000	0.000	0.000	0.000
22	A	45	VAL	0	0.001	0.011	33.602	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	46	VAL	0	0.014	0.006	37.295	-0.082	-0.082	0.000	0.000	0.000	0.000
24	A	47	LYS	1	0.935	0.981	40.033	-7.011	-7.011	0.000	0.000	0.000	0.000
25	A	48	THR	0	-0.045	-0.040	42.992	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	49	VAL	0	-0.014	-0.008	45.484	0.096	0.096	0.000	0.000	0.000	0.000
27	A	50	LYS	1	0.785	0.928	41.023	-7.279	-7.279	0.000	0.000	0.000	0.000
28	A	51	THR	0	-0.068	-0.061	43.726	0.024	0.024	0.000	0.000	0.000	0.000
29	A	52	SER	0	0.008	0.018	43.164	-0.166	-0.166	0.000	0.000	0.000	0.000
30	A	53	PHE	0	0.049	0.043	38.502	-0.089	-0.089	0.000	0.000	0.000	0.000
31	A	54	PHE	0	-0.057	-0.026	38.799	0.190	0.190	0.000	0.000	0.000	0.000
32	A	55	ASP	-1	-0.800	-0.913	38.354	7.554	7.554	0.000	0.000	0.000	0.000
33	A	56	PRO	0	-0.007	-0.024	38.353	0.212	0.212	0.000	0.000	0.000	0.000
34	A	57	TYR	0	-0.031	0.010	32.725	0.040	0.040	0.000	0.000	0.000	0.000
35	A	58	PHE	0	0.026	-0.008	32.247	0.247	0.247	0.000	0.000	0.000	0.000
36	A	59	GLU	-1	-0.950	-0.974	33.902	8.083	8.083	0.000	0.000	0.000	0.000
37	A	60	GLN	0	0.032	0.015	35.665	0.152	0.152	0.000	0.000	0.000	0.000
38	A	61	PHE	0	0.000	-0.002	26.763	0.131	0.131	0.000	0.000	0.000	0.000
39	A	62	PHE	0	0.017	-0.008	28.170	0.232	0.232	0.000	0.000	0.000	0.000
40	A	63	LYS	1	0.829	0.921	31.550	-7.710	-7.710	0.000	0.000	0.000	0.000
41	A	64	LYS	1	0.875	0.954	31.750	-9.146	-9.146	0.000	0.000	0.000	0.000
42	A	65	TRP	0	-0.057	-0.046	27.729	0.101	0.101	0.000	0.000	0.000	0.000
43	A	66	PHE	0	0.025	0.023	24.004	0.333	0.333	0.000	0.000	0.000	0.000
44	A	67	GLY	0	-0.011	0.016	28.825	-0.263	-0.263	0.000	0.000	0.000	0.000
45	A	68	GLU	-1	-0.882	-0.962	24.789	11.574	11.574	0.000	0.000	0.000	0.000
46	A	69	LEU	0	-0.042	-0.023	29.131	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	70	PRO	0	-0.042	-0.023	32.111	-0.236	-0.236	0.000	0.000	0.000	0.000
48	A	71	PRO	0	0.016	-0.001	35.002	-0.112	-0.112	0.000	0.000	0.000	0.000
49	A	72	GLY	0	-0.037	-0.010	38.268	-0.206	-0.206	0.000	0.000	0.000	0.000
50	A	73	PHE	0	0.056	0.025	33.421	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	74	GLU	-1	-0.753	-0.869	37.484	7.572	7.572	0.000	0.000	0.000	0.000
52	A	75	ARG	1	0.904	0.948	39.987	-6.755	-6.755	0.000	0.000	0.000	0.000
53	A	76	GLN	0	-0.037	-0.035	39.246	-0.144	-0.144	0.000	0.000	0.000	0.000
54	A	77	VAL	0	-0.025	-0.003	34.904	0.026	0.026	0.000	0.000	0.000	0.000
55	A	78	ALA	0	-0.033	-0.016	38.325	-0.155	-0.155	0.000	0.000	0.000	0.000
56	A	79	SER	0	-0.033	-0.021	35.364	0.041	0.041	0.000	0.000	0.000	0.000
57	A	80	LEU	0	-0.008	0.000	29.470	0.040	0.040	0.000	0.000	0.000	0.000
58	A	81	GLY	0	0.050	0.021	29.232	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	82	SER	0	-0.042	-0.023	24.818	0.521	0.521	0.000	0.000	0.000	0.000
60	A	83	GLY	0	0.085	0.055	25.820	-0.505	-0.505	0.000	0.000	0.000	0.000
61	A	84	PHE	0	-0.029	-0.018	23.763	0.499	0.499	0.000	0.000	0.000	0.000
62	A	85	ILE	0	0.011	0.012	24.885	-0.534	-0.534	0.000	0.000	0.000	0.000
63	A	86	PHE	0	0.001	-0.014	25.040	0.438	0.438	0.000	0.000	0.000	0.000
64	A	87	ASP	-1	-0.802	-0.905	27.231	10.296	10.296	0.000	0.000	0.000	0.000
65	A	88	PRO	0	-0.009	0.000	27.056	-0.202	-0.202	0.000	0.000	0.000	0.000
66	A	89	GLU	-1	-0.845	-0.913	28.444	9.891	9.891	0.000	0.000	0.000	0.000
67	A	90	GLY	0	0.002	0.002	29.872	-0.266	-0.266	0.000	0.000	0.000	0.000
68	A	91	TYR	0	-0.011	0.003	30.886	-0.302	-0.302	0.000	0.000	0.000	0.000
69	A	92	ILE	0	-0.022	-0.009	28.146	0.408	0.408	0.000	0.000	0.000	0.000
70	A	93	LEU	0	0.013	0.030	28.631	-0.449	-0.449	0.000	0.000	0.000	0.000
71	A	94	THR	0	0.010	-0.028	28.880	0.253	0.253	0.000	0.000	0.000	0.000
72	A	95	ASN	0	0.024	0.016	30.350	0.114	0.114	0.000	0.000	0.000	0.000
73	A	96	TYR	0	-0.065	-0.015	32.506	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	97	HIS	0	-0.031	-0.047	32.426	0.045	0.045	0.000	0.000	0.000	0.000
75	A	98	VAL	0	-0.035	-0.002	31.065	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	99	VAL	0	-0.002	0.007	33.795	-0.137	-0.137	0.000	0.000	0.000	0.000
77	A	100	GLY	0	0.051	0.020	36.270	-0.209	-0.209	0.000	0.000	0.000	0.000
78	A	101	GLY	0	-0.015	-0.015	39.307	0.000	0.000	0.000	0.000	0.000	0.000
79	A	102	ALA	0	-0.046	-0.014	39.371	-0.093	-0.093	0.000	0.000	0.000	0.000
80	A	103	ASP	-1	-0.794	-0.898	41.438	7.061	7.061	0.000	0.000	0.000	0.000
81	A	104	ASN	0	0.009	-0.032	39.203	0.086	0.086	0.000	0.000	0.000	0.000
82	A	105	ILE	0	0.030	0.018	34.888	0.088	0.088	0.000	0.000	0.000	0.000
83	A	106	THR	0	-0.035	-0.010	33.184	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	107	VAL	0	0.012	0.014	28.964	0.150	0.150	0.000	0.000	0.000	0.000
85	A	108	THR	0	-0.047	-0.031	26.428	-0.131	-0.131	0.000	0.000	0.000	0.000
86	A	109	MET	0	0.022	0.018	23.525	0.001	0.001	0.000	0.000	0.000	0.000
87	A	110	LEU	0	0.053	0.028	17.273	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	111	ASP	-1	-0.879	-0.888	21.070	13.221	13.221	0.000	0.000	0.000	0.000
89	A	112	GLY	0	0.003	0.003	22.161	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	113	SER	0	-0.111	-0.075	25.101	-0.717	-0.717	0.000	0.000	0.000	0.000
91	A	114	LYS	1	0.925	0.951	27.872	-10.001	-10.001	0.000	0.000	0.000	0.000
92	A	115	TYR	0	-0.007	-0.023	27.757	-0.279	-0.279	0.000	0.000	0.000	0.000
93	A	116	ASP	-1	-0.854	-0.927	32.891	8.440	8.440	0.000	0.000	0.000	0.000
94	A	117	ALA	0	-0.026	-0.015	33.914	0.052	0.052	0.000	0.000	0.000	0.000
95	A	118	GLU	-1	-0.976	-0.988	35.762	7.479	7.479	0.000	0.000	0.000	0.000
96	A	119	TYR	0	0.004	-0.020	38.020	0.157	0.157	0.000	0.000	0.000	0.000
97	A	120	ILE	0	-0.021	0.001	37.025	-0.181	-0.181	0.000	0.000	0.000	0.000
98	A	121	GLY	0	0.032	0.019	38.839	-0.230	-0.230	0.000	0.000	0.000	0.000
99	A	122	GLY	0	-0.010	-0.025	38.199	0.266	0.266	0.000	0.000	0.000	0.000
100	A	123	ASP	-1	-0.873	-0.934	38.697	7.181	7.181	0.000	0.000	0.000	0.000
101	A	124	GLU	-1	-0.914	-0.966	38.816	7.232	7.232	0.000	0.000	0.000	0.000
102	A	125	GLU	-1	-0.881	-0.919	39.943	7.117	7.117	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.110	-0.053	37.011	0.096	0.096	0.000	0.000	0.000	0.000
104	A	127	ASP	-1	-0.768	-0.882	34.428	8.858	8.858	0.000	0.000	0.000	0.000
105	A	128	ILE	0	0.002	0.011	32.984	0.344	0.344	0.000	0.000	0.000	0.000
106	A	129	ALA	0	0.019	-0.008	33.692	-0.291	-0.291	0.000	0.000	0.000	0.000
107	A	130	VAL	0	-0.006	0.001	33.316	0.322	0.322	0.000	0.000	0.000	0.000
108	A	131	ILE	0	-0.023	-0.017	32.415	-0.265	-0.265	0.000	0.000	0.000	0.000
109	A	132	LYS	1	0.889	0.958	33.580	-8.844	-8.844	0.000	0.000	0.000	0.000
110	A	133	ILE	0	0.025	0.020	30.597	-0.248	-0.248	0.000	0.000	0.000	0.000
111	A	134	LYS	1	0.807	0.889	33.220	-8.372	-8.372	0.000	0.000	0.000	0.000
112	A	135	ALA	0	0.056	0.025	31.492	0.177	0.177	0.000	0.000	0.000	0.000
113	A	136	SER	0	-0.067	-0.041	32.939	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	137	ASP	-1	-0.893	-0.926	30.687	10.036	10.036	0.000	0.000	0.000	0.000
115	A	138	LYS	1	0.889	0.943	27.280	-11.209	-11.209	0.000	0.000	0.000	0.000
116	A	139	LYS	1	0.857	0.924	28.037	-10.087	-10.087	0.000	0.000	0.000	0.000
117	A	140	PHE	0	-0.007	0.003	25.600	0.286	0.286	0.000	0.000	0.000	0.000
118	A	141	PRO	0	-0.016	-0.001	20.687	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	142	TYR	0	-0.077	-0.053	22.355	-0.313	-0.313	0.000	0.000	0.000	0.000
120	A	143	LEU	0	-0.007	0.008	19.379	0.528	0.528	0.000	0.000	0.000	0.000
121	A	144	GLU	-1	-0.852	-0.913	21.889	12.534	12.534	0.000	0.000	0.000	0.000
122	A	145	PHE	0	-0.040	-0.025	23.214	0.172	0.172	0.000	0.000	0.000	0.000
123	A	146	GLY	0	0.078	0.061	24.272	0.134	0.134	0.000	0.000	0.000	0.000
124	A	147	ASP	-1	-0.870	-0.955	24.972	9.288	9.288	0.000	0.000	0.000	0.000
125	A	148	SER	0	0.045	0.009	27.246	0.083	0.083	0.000	0.000	0.000	0.000
126	A	149	ASP	-1	-0.911	-0.943	28.880	8.805	8.805	0.000	0.000	0.000	0.000
127	A	150	LYS	1	0.827	0.922	27.353	-10.069	-10.069	0.000	0.000	0.000	0.000
128	A	151	VAL	0	0.017	0.032	24.655	0.270	0.270	0.000	0.000	0.000	0.000
129	A	152	LYS	1	0.847	0.918	24.128	-11.109	-11.109	0.000	0.000	0.000	0.000
130	A	153	ILE	0	-0.010	-0.014	24.415	0.268	0.268	0.000	0.000	0.000	0.000
131	A	154	GLY	0	-0.002	-0.005	23.147	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	155	GLU	-1	-0.878	-0.926	20.046	12.677	12.677	0.000	0.000	0.000	0.000
133	A	156	TRP	0	-0.003	-0.020	15.728	-0.107	-0.107	0.000	0.000	0.000	0.000
134	A	157	ALA	0	0.024	0.018	17.796	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	158	ILE	0	-0.043	-0.023	13.008	0.340	0.340	0.000	0.000	0.000	0.000
136	A	159	ALA	0	0.023	0.028	17.024	-0.305	-0.305	0.000	0.000	0.000	0.000
137	A	160	ILE	0	-0.023	-0.016	15.601	0.624	0.624	0.000	0.000	0.000	0.000
138	A	161	GLY	0	0.041	0.010	19.169	-0.764	-0.764	0.000	0.000	0.000	0.000
139	A	162	ASN	0	-0.038	-0.046	20.498	0.660	0.660	0.000	0.000	0.000	0.000
140	A	163	PRO	0	0.027	0.032	22.827	-0.252	-0.252	0.000	0.000	0.000	0.000
141	A	164	LEU	0	0.011	0.002	23.078	-0.438	-0.438	0.000	0.000	0.000	0.000
142	A	165	GLY	0	-0.046	-0.017	24.406	-0.309	-0.309	0.000	0.000	0.000	0.000
143	A	166	PHE	0	-0.028	-0.019	21.619	0.314	0.314	0.000	0.000	0.000	0.000
144	A	167	GLN	0	-0.022	-0.021	16.735	0.242	0.242	0.000	0.000	0.000	0.000
145	A	168	HIS	0	0.059	0.047	13.137	-1.702	-1.702	0.000	0.000	0.000	0.000
146	A	169	THR	0	-0.034	-0.009	16.967	0.697	0.697	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.009	-0.014	13.775	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	171	THR	0	-0.084	-0.045	16.672	0.077	0.077	0.000	0.000	0.000	0.000
149	A	172	VAL	0	-0.003	-0.012	13.309	0.090	0.090	0.000	0.000	0.000	0.000
150	A	173	GLY	0	0.037	0.015	16.789	-0.371	-0.371	0.000	0.000	0.000	0.000
151	A	174	VAL	0	-0.042	-0.010	18.397	0.578	0.578	0.000	0.000	0.000	0.000
152	A	175	VAL	0	-0.006	0.009	20.918	-0.487	-0.487	0.000	0.000	0.000	0.000
153	A	176	SER	0	-0.012	-0.021	24.013	-0.111	-0.111	0.000	0.000	0.000	0.000
154	A	177	ALA	0	-0.027	-0.020	26.970	-0.318	-0.318	0.000	0.000	0.000	0.000
155	A	178	THR	0	0.031	0.020	29.090	0.107	0.107	0.000	0.000	0.000	0.000
156	A	179	ASN	0	-0.011	-0.010	31.326	-0.193	-0.193	0.000	0.000	0.000	0.000
157	A	180	ARG	1	0.933	0.980	32.628	-8.592	-8.592	0.000	0.000	0.000	0.000
158	A	181	ARG	1	0.922	0.956	35.206	-7.031	-7.031	0.000	0.000	0.000	0.000
159	A	182	ILE	0	-0.036	-0.017	34.323	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	183	PRO	0	-0.011	0.007	38.494	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	184	LYS	1	0.902	0.948	40.079	-7.074	-7.074	0.000	0.000	0.000	0.000
162	A	185	PRO	0	-0.010	0.010	39.068	-0.186	-0.186	0.000	0.000	0.000	0.000
163	A	186	ASP	-1	-0.854	-0.898	42.151	6.681	6.681	0.000	0.000	0.000	0.000
164	A	187	GLY	0	-0.047	-0.022	44.034	-0.151	-0.151	0.000	0.000	0.000	0.000
165	A	188	SER	0	-0.086	-0.082	45.561	-0.131	-0.131	0.000	0.000	0.000	0.000
166	A	189	GLY	0	0.030	0.005	44.434	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	190	TYR	0	-0.071	-0.049	41.457	0.002	0.002	0.000	0.000	0.000	0.000
168	A	191	TYR	0	0.098	0.067	36.191	-0.040	-0.040	0.000	0.000	0.000	0.000
169	A	192	VAL	0	-0.052	-0.058	37.781	-0.081	-0.081	0.000	0.000	0.000	0.000
170	A	193	GLY	0	0.034	0.029	35.742	0.042	0.042	0.000	0.000	0.000	0.000
171	A	194	LEU	0	-0.041	-0.015	31.725	0.191	0.191	0.000	0.000	0.000	0.000
172	A	195	ILE	0	-0.007	-0.005	26.149	-0.175	-0.175	0.000	0.000	0.000	0.000
173	A	196	GLN	0	0.038	0.019	28.342	-0.287	-0.287	0.000	0.000	0.000	0.000
174	A	197	THR	0	0.019	0.008	22.894	0.209	0.209	0.000	0.000	0.000	0.000
175	A	198	ASP	-1	-0.872	-0.916	21.854	11.751	11.751	0.000	0.000	0.000	0.000
176	A	199	ALA	0	0.030	0.017	20.168	0.211	0.211	0.000	0.000	0.000	0.000
177	A	200	ALA	0	-0.023	-0.022	21.527	-0.434	-0.434	0.000	0.000	0.000	0.000
178	A	201	ILE	0	0.014	0.026	22.683	0.412	0.412	0.000	0.000	0.000	0.000
179	A	202	ASN	0	0.017	0.005	24.208	-0.339	-0.339	0.000	0.000	0.000	0.000
180	A	203	PRO	0	0.039	0.013	27.084	0.269	0.269	0.000	0.000	0.000	0.000
181	A	204	GLY	0	0.006	0.013	25.546	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	205	ASN	0	-0.016	-0.029	21.443	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	206	SER	0	0.045	0.033	24.480	0.052	0.052	0.000	0.000	0.000	0.000
184	A	207	GLY	0	-0.031	-0.023	27.596	0.033	0.033	0.000	0.000	0.000	0.000
185	A	208	GLY	0	0.027	0.010	23.551	0.077	0.077	0.000	0.000	0.000	0.000
186	A	209	PRO	0	-0.034	-0.006	20.314	-0.366	-0.366	0.000	0.000	0.000	0.000
187	A	210	LEU	0	0.044	0.019	20.902	0.419	0.419	0.000	0.000	0.000	0.000
188	A	211	LEU	0	-0.025	-0.026	16.484	-0.270	-0.270	0.000	0.000	0.000	0.000
189	A	212	ASN	0	0.026	0.021	18.223	-0.161	-0.161	0.000	0.000	0.000	0.000
190	A	213	ILE	0	-0.028	-0.033	13.092	0.694	0.694	0.000	0.000	0.000	0.000
191	A	214	HIS	0	-0.011	-0.028	14.151	1.141	1.141	0.000	0.000	0.000	0.000
192	A	215	GLY	0	0.020	0.021	16.333	0.105	0.105	0.000	0.000	0.000	0.000
193	A	216	GLU	-1	-0.883	-0.925	16.941	12.699	12.699	0.000	0.000	0.000	0.000
194	A	217	VAL	0	-0.011	-0.019	20.642	0.037	0.037	0.000	0.000	0.000	0.000
195	A	218	ILE	0	0.007	-0.009	21.954	-0.583	-0.583	0.000	0.000	0.000	0.000
196	A	219	GLY	0	0.003	-0.033	24.527	-0.529	-0.529	0.000	0.000	0.000	0.000
197	A	220	ILE	0	-0.007	0.002	25.078	0.452	0.452	0.000	0.000	0.000	0.000
198	A	221	ASN	0	-0.028	-0.012	22.118	-0.343	-0.343	0.000	0.000	0.000	0.000
199	A	222	THR	0	-0.015	-0.008	26.281	-0.227	-0.227	0.000	0.000	0.000	0.000
200	A	223	ALA	0	-0.003	-0.005	29.315	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	224	ILE	0	0.044	0.037	30.902	-0.168	-0.168	0.000	0.000	0.000	0.000
202	A	225	VAL	0	-0.100	-0.015	32.635	-0.267	-0.267	0.000	0.000	0.000	0.000
203	A	226	ASN	0	-0.010	-0.026	32.733	0.104	0.104	0.000	0.000	0.000	0.000
204	A	227	PRO	0	-0.008	0.002	30.824	0.198	0.198	0.000	0.000	0.000	0.000
205	A	228	GLN	0	-0.019	-0.033	33.767	-0.276	-0.276	0.000	0.000	0.000	0.000
206	A	229	GLU	-1	-0.946	-0.966	34.235	7.924	7.924	0.000	0.000	0.000	0.000
207	A	230	ALA	0	0.004	0.022	33.368	-0.076	-0.076	0.000	0.000	0.000	0.000
208	A	231	VAL	0	0.005	-0.026	27.914	0.264	0.264	0.000	0.000	0.000	0.000
209	A	232	ASN	0	-0.081	-0.055	23.730	-0.334	-0.334	0.000	0.000	0.000	0.000
210	A	233	LEU	0	-0.015	0.017	27.086	0.087	0.087	0.000	0.000	0.000	0.000
211	A	234	GLY	0	0.038	0.038	26.527	-0.115	-0.115	0.000	0.000	0.000	0.000
212	A	235	PHE	0	-0.010	-0.044	27.597	-0.150	-0.150	0.000	0.000	0.000	0.000
213	A	236	ALA	0	0.070	0.038	26.183	0.206	0.206	0.000	0.000	0.000	0.000
214	A	237	ILE	0	0.018	0.031	28.314	-0.239	-0.239	0.000	0.000	0.000	0.000
215	A	238	PRO	0	0.008	0.026	28.908	0.325	0.325	0.000	0.000	0.000	0.000
216	A	239	ILE	0	0.032	0.028	26.760	-0.305	-0.305	0.000	0.000	0.000	0.000
217	A	240	ASN	0	-0.020	-0.025	29.510	0.010	0.010	0.000	0.000	0.000	0.000
218	A	241	THR	0	-0.041	-0.025	32.219	-0.265	-0.265	0.000	0.000	0.000	0.000
219	A	242	VAL	0	0.062	0.026	30.366	-0.208	-0.208	0.000	0.000	0.000	0.000
220	A	243	LYS	1	0.791	0.903	29.011	-10.122	-10.122	0.000	0.000	0.000	0.000
221	A	244	LYS	1	0.956	0.982	33.919	-8.277	-8.277	0.000	0.000	0.000	0.000
222	A	245	PHE	0	0.015	0.026	35.326	-0.177	-0.177	0.000	0.000	0.000	0.000
223	A	246	LEU	0	0.046	0.026	31.948	-0.165	-0.165	0.000	0.000	0.000	0.000
224	A	247	ASP	-1	-0.917	-0.951	36.466	8.132	8.132	0.000	0.000	0.000	0.000
225	A	248	THR	0	-0.176	-0.107	38.964	-0.246	-0.246	0.000	0.000	0.000	0.000
226	A	249	ILE	0	-0.075	-0.043	38.990	-0.186	-0.186	0.000	0.000	0.000	0.000
227	A	250	LEU	0	-0.003	0.018	38.565	0.138	0.138	0.000	0.000	0.000	0.000
228	A	251	THR	0	-0.025	-0.013	39.066	-0.204	-0.204	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ASP)