FMO DATABASE

FMODB ID: 98RV2

Calculation Name: 3DHN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DHN

Chain ID: A

ChEMBL ID:

UniProt ID: Q89Z24

Base Structure: X-ray

Registration Date: 2023-09-23

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	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2678444.166947
FMO2-HF: Nuclear repulsion	2592196.65334
FMO2-HF: Total energy	-86247.513608
FMO2-MP2: Total energy	-86499.160139

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-146.443	-142.567	15.381	-9.746	-9.513	-0.098

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.923 / q_NPA : 0.960

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	5	LYS	1	0.872	0.933	1.768	0.826	0.885	11.057	-6.228	-4.889	-0.063
4	A	6	LYS	1	0.818	0.888	4.291	34.245	34.459	-0.001	-0.042	-0.171	0.000
5	A	7	ILE	0	0.029	0.015	6.830	0.149	0.149	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.003	-0.001	9.606	1.866	1.866	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.001	0.008	13.052	-0.622	-0.622	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.033	0.009	14.742	1.157	1.157	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.040	0.017	18.336	0.231	0.231	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.016	0.008	16.923	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.011	-0.028	18.307	0.413	0.413	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.036	0.020	21.479	0.046	0.046	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.025	0.016	21.350	-0.709	-0.709	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.088	0.040	17.973	-0.610	-0.610	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.051	0.036	17.310	-1.091	-1.091	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.028	-0.042	16.646	-0.964	-0.964	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.008	0.018	16.681	-0.783	-0.783	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.001	0.005	12.698	-1.279	-1.279	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.009	0.000	11.890	-2.140	-2.140	0.000	0.000	0.000	0.000
20	A	22	ASN	0	-0.041	-0.041	12.527	-1.254	-1.254	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.760	-0.826	9.706	-27.913	-27.913	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.019	0.005	7.754	-2.790	-2.790	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.035	-0.026	7.879	-3.188	-3.188	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.047	-0.029	10.100	0.067	0.067	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.730	0.841	5.627	40.677	40.677	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.019	0.003	5.067	-8.536	-8.521	-0.001	0.000	-0.014	0.000
27	A	29	PHE	0	-0.019	-0.013	2.946	-9.396	-7.852	0.182	-0.887	-0.839	-0.012
28	A	30	GLU	-1	-0.942	-0.974	6.322	-24.963	-24.963	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.004	0.004	9.204	-0.291	-0.291	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.012	0.001	11.482	2.752	2.752	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.023	0.010	14.664	-0.369	-0.369	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.020	0.015	16.779	1.082	1.082	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.015	0.008	19.673	0.116	0.116	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.949	0.944	22.749	11.335	11.335	0.000	0.000	0.000	0.000
35	A	37	HIS	0	-0.061	-0.053	25.510	0.543	0.543	0.000	0.000	0.000	0.000
36	A	38	PRO	0	0.075	0.028	23.952	-0.211	-0.211	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.790	-0.878	24.997	-11.418	-11.418	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.857	0.940	26.013	11.106	11.106	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.000	0.017	19.727	-0.131	-0.131	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.847	0.895	22.587	12.625	12.625	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.004	0.021	16.619	0.181	0.181	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.911	-0.947	19.741	-14.003	-14.003	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.060	0.009	12.536	-0.946	-0.946	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.853	-0.924	13.945	-21.192	-21.192	0.000	0.000	0.000	0.000
45	A	47	HIS	1	0.812	0.910	10.415	25.519	25.519	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.007	0.011	12.268	-1.648	-1.648	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.936	0.963	13.263	23.827	23.827	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.015	0.008	16.999	-0.189	-0.189	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.917	0.956	16.994	18.499	18.499	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.876	0.937	21.546	11.392	11.392	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.056	0.026	22.979	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.840	-0.881	24.966	-11.224	-11.224	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.008	-0.011	23.073	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.042	-0.035	25.410	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.035	-0.033	27.662	0.354	0.354	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.049	0.006	25.284	-0.452	-0.452	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.840	-0.911	24.993	-11.876	-11.876	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.814	-0.881	25.037	-11.883	-11.883	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.039	-0.013	21.000	-0.776	-0.776	0.000	0.000	0.000	0.000
60	A	62	CYS	0	-0.037	0.010	20.489	-0.794	-0.794	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.823	-0.911	20.324	-14.193	-14.193	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.082	-0.046	18.615	-0.682	-0.682	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.051	-0.027	16.124	-1.394	-1.394	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.841	0.917	15.623	12.508	12.508	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.012	0.017	13.169	-0.151	-0.151	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.063	-0.026	11.316	-1.899	-1.899	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.760	-0.859	6.117	-40.880	-40.880	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.027	-0.010	8.193	0.234	0.234	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.020	-0.011	9.911	0.114	0.114	0.000	0.000	0.000	0.000
70	A	72	ILE	0	0.030	0.019	9.591	0.175	0.175	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.008	-0.005	13.656	0.998	0.998	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.020	-0.005	17.382	-0.140	-0.140	0.000	0.000	0.000	0.000
73	A	75	PHE	0	-0.022	-0.003	19.125	0.558	0.558	0.000	0.000	0.000	0.000
74	A	76	ASN	0	0.030	0.019	22.500	0.258	0.258	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.031	-0.006	25.529	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.041	-0.003	28.481	0.056	0.056	0.000	0.000	0.000	0.000
77	A	79	TRP	0	-0.034	-0.050	30.315	0.182	0.182	0.000	0.000	0.000	0.000
78	A	80	ASN	0	0.034	0.033	32.648	0.012	0.012	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.056	-0.056	34.865	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.047	-0.016	35.317	0.178	0.178	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.896	-0.936	37.884	-8.144	-8.144	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.025	0.002	37.892	0.162	0.162	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.002	-0.012	34.142	-0.228	-0.228	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.820	-0.899	34.303	-8.790	-8.790	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.816	-0.910	32.759	-10.184	-10.184	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.032	-0.006	29.353	-0.236	-0.236	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.019	0.000	29.226	-0.476	-0.476	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.892	0.936	29.339	9.758	9.758	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.035	-0.002	26.250	-0.316	-0.316	0.000	0.000	0.000	0.000
90	A	92	TYR	0	-0.023	-0.022	24.076	-0.307	-0.307	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.011	0.007	24.411	-0.563	-0.563	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.036	-0.023	24.807	-0.265	-0.265	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.047	-0.016	20.230	-0.464	-0.464	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.000	0.008	19.150	-0.654	-0.654	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.819	-0.924	20.367	-12.875	-12.875	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.001	-0.006	22.410	0.071	0.071	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.039	-0.036	16.012	-0.424	-0.424	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.799	0.889	17.372	12.700	12.700	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.843	0.919	18.829	11.764	11.764	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.045	-0.024	17.358	0.242	0.242	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.005	0.005	16.142	-0.555	-0.555	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.034	-0.010	11.961	-0.889	-0.889	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.017	-0.017	10.333	1.272	1.272	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.744	0.849	8.277	28.023	28.023	0.000	0.000	0.000	0.000
105	A	107	PHE	0	0.007	-0.008	11.015	-0.626	-0.626	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.020	0.013	10.377	0.109	0.109	0.000	0.000	0.000	0.000
107	A	109	MET	0	-0.039	-0.013	14.287	0.343	0.343	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.016	0.002	17.130	0.084	0.084	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.020	0.019	18.832	0.606	0.606	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.033	-0.013	21.921	0.088	0.088	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.012	0.013	25.057	-0.099	-0.099	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.046	0.017	26.890	0.227	0.227	0.000	0.000	0.000	0.000
113	A	115	SER	0	0.071	0.026	26.539	0.272	0.272	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.053	0.005	24.590	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	117	PHE	0	-0.043	-0.023	28.573	0.392	0.392	0.000	0.000	0.000	0.000
116	A	118	ILE	0	0.019	-0.005	30.966	-0.277	-0.277	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.009	0.011	33.678	0.183	0.183	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.000	-0.014	35.664	-0.153	-0.153	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.006	0.018	35.345	0.238	0.238	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.009	0.013	36.401	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.939	0.959	29.855	10.135	10.135	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.032	0.024	30.520	0.248	0.248	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.051	-0.003	31.439	0.056	0.056	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.873	-0.914	34.243	-8.574	-8.574	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.050	-0.028	36.096	0.235	0.235	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.014	0.016	38.442	0.209	0.209	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.939	-0.961	36.101	-8.255	-8.255	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.062	-0.039	33.910	-0.307	-0.307	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.020	0.008	34.917	0.209	0.209	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.858	-0.934	37.090	-7.593	-7.593	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.022	-0.015	36.275	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	134	ILE	0	-0.027	-0.022	31.793	-0.205	-0.205	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.011	0.026	33.719	-0.292	-0.292	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.038	0.013	34.800	-0.202	-0.202	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.044	0.029	31.957	-0.140	-0.140	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.052	-0.029	30.044	-0.419	-0.419	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.824	0.898	30.562	8.616	8.616	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.022	0.021	31.620	-0.190	-0.190	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.023	-0.015	23.938	-0.210	-0.210	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.021	-0.005	26.960	-0.436	-0.436	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.846	-0.956	28.797	-9.797	-9.797	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.008	-0.005	23.054	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	145	TYR	0	0.056	0.007	23.700	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.024	-0.013	26.085	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	147	ASN	0	-0.052	-0.031	28.971	0.348	0.348	0.000	0.000	0.000	0.000
146	A	148	PHE	0	0.001	0.010	26.900	0.327	0.327	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.023	0.028	21.078	-0.134	-0.134	0.000	0.000	0.000	0.000
148	A	150	MET	0	-0.003	0.002	23.147	-0.405	-0.405	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.836	0.909	25.179	10.207	10.207	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.731	-0.838	20.128	-13.591	-13.591	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.772	0.862	20.082	12.479	12.479	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.923	-0.936	19.151	-12.988	-12.988	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.008	0.002	14.533	-0.592	-0.592	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.816	-0.882	11.254	-21.724	-21.724	0.000	0.000	0.000	0.000
155	A	157	TRP	0	-0.008	-0.001	13.306	-1.744	-1.744	0.000	0.000	0.000	0.000
156	A	158	VAL	0	-0.002	-0.001	13.470	0.259	0.259	0.000	0.000	0.000	0.000
157	A	159	PHE	0	-0.015	0.000	16.346	-0.326	-0.326	0.000	0.000	0.000	0.000
158	A	160	PHE	0	0.011	-0.001	15.529	0.183	0.183	0.000	0.000	0.000	0.000
159	A	161	SER	0	0.016	0.017	18.501	0.175	0.175	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.026	0.012	21.390	-0.249	-0.249	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.028	0.018	22.211	0.434	0.434	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.007	-0.021	25.200	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.873	-0.905	28.052	-10.608	-10.608	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.005	-0.007	21.320	-0.658	-0.658	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.869	0.924	24.919	10.560	10.560	0.000	0.000	0.000	0.000
166	A	168	PRO	0	-0.010	-0.011	23.211	-0.460	-0.460	0.000	0.000	0.000	0.000
167	A	169	GLY	0	-0.013	-0.010	23.075	0.658	0.658	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.000	-0.001	22.159	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.826	0.902	11.630	23.116	23.116	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.035	-0.043	18.819	-0.207	-0.207	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.033	-0.017	16.792	0.021	0.021	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.750	0.831	17.683	12.766	12.766	0.000	0.000	0.000	0.000
173	A	175	TYR	0	0.038	0.013	14.413	0.716	0.716	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.885	0.944	20.664	12.507	12.507	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.060	0.025	15.422	0.140	0.140	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.011	-0.012	20.047	0.755	0.755	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.854	0.946	20.957	13.459	13.459	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.755	-0.894	22.807	-13.041	-13.041	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.915	-0.945	25.922	-10.619	-10.619	0.000	0.000	0.000	0.000
180	A	182	MET	0	-0.025	-0.012	26.639	-0.406	-0.406	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.028	0.004	23.823	0.341	0.341	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.007	0.003	27.091	0.015	0.015	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.722	-0.835	29.632	-10.048	-10.048	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.022	-0.016	30.807	0.240	0.240	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.065	-0.028	34.038	0.309	0.309	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.012	0.019	34.237	0.204	0.204	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.056	-0.033	32.304	0.026	0.026	0.000	0.000	0.000	0.000
188	A	190	SER	0	0.033	0.016	27.683	-0.367	-0.367	0.000	0.000	0.000	0.000
189	A	191	HIS	0	-0.058	-0.048	27.009	-0.179	-0.179	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.019	-0.010	20.223	-0.262	-0.262	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.031	0.015	20.727	0.086	0.086	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.013	-0.012	19.422	-0.651	-0.651	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.809	-0.919	17.254	-15.830	-15.830	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.732	-0.823	15.849	-17.955	-17.955	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.025	-0.022	15.804	-1.254	-1.254	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.011	-0.021	13.971	-1.080	-1.080	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.023	-0.014	11.660	-2.032	-2.032	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.047	0.031	10.848	-2.370	-2.370	0.000	0.000	0.000	0.000
199	A	201	MET	0	-0.023	-0.003	11.597	-1.362	-1.362	0.000	0.000	0.000	0.000
200	A	202	ILE	0	-0.035	-0.025	6.425	-2.183	-2.183	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.827	-0.897	6.597	-37.029	-37.029	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.736	-0.829	7.858	-27.991	-27.991	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.028	-0.009	5.582	0.289	0.289	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.912	-0.938	1.794	-73.328	-73.009	4.084	-1.820	-2.583	-0.016
205	A	207	HIS	0	-0.068	-0.039	3.207	-4.855	-3.130	0.060	-0.769	-1.017	-0.007
206	A	208	PRO	0	-0.029	0.004	5.777	5.857	5.857	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.768	0.866	8.777	28.941	28.941	0.000	0.000	0.000	0.000
208	A	210	HIS	0	-0.011	-0.007	12.387	2.582	2.582	0.000	0.000	0.000	0.000
209	A	211	HIS	1	0.823	0.868	10.008	20.689	20.689	0.000	0.000	0.000	0.000
210	A	212	GLN	0	-0.008	0.012	15.023	1.598	1.598	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.836	-0.911	17.608	-15.251	-15.251	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.780	0.869	18.961	12.128	12.128	0.000	0.000	0.000	0.000
213	A	215	PHE	0	-0.018	-0.002	14.140	0.376	0.376	0.000	0.000	0.000	0.000
214	A	216	THR	0	-0.011	-0.028	19.864	0.276	0.276	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.019	-0.018	17.299	-0.543	-0.543	0.000	0.000	0.000	0.000
216	A	218	GLY	0	0.040	0.026	20.909	0.467	0.467	0.000	0.000	0.000	0.000
217	A	219	TYR	0	-0.051	-0.048	21.426	-0.138	-0.138	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.035	0.009	25.225	0.272	0.272	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.827	-0.866	27.219	-11.316	-11.316	0.000	0.000	0.000	0.000
220	A	222	HIS	1	0.854	0.925	29.343	9.225	9.225	0.000	0.000	0.000	0.000
221	A	223	HIS	0	0.042	0.018	30.666	0.095	0.095	0.000	0.000	0.000	0.000
222	A	224	HIS	0	-0.044	-0.021	32.186	0.435	0.435	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)