FMO DATABASE

FMODB ID: 17KKZ

Calculation Name: 1DOW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DOW

Chain ID: A

ChEMBL ID:

UniProt ID: P26231

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1950838.887397
FMO2-HF: Nuclear repulsion	1872045.123266
FMO2-HF: Total energy	-78793.764131
FMO2-MP2: Total energy	-79023.057987

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:57:LYS)

Summations of interaction energy for fragment #1(A:57: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.
-0.253	5.6	0.403	-2.481	-3.773	-0.011

Interaction energy analysis for fragmet #1(A:57:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.036 / q_NPA : 1.001

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	59	HIS	0	0.051	-0.005	3.100	-6.476	-2.488	0.175	-1.818	-2.345	-0.011
4	A	60	VAL	0	-0.032	-0.006	2.933	2.078	3.805	0.229	-0.655	-1.300	0.000
5	A	61	LEU	0	-0.020	-0.014	5.207	4.611	4.749	-0.001	-0.008	-0.128	0.000
6	A	62	ALA	0	0.026	0.010	7.293	2.936	2.936	0.000	0.000	0.000	0.000
7	A	63	ALA	0	0.033	0.018	7.966	2.296	2.296	0.000	0.000	0.000	0.000
8	A	64	SER	0	0.000	0.002	9.359	2.278	2.278	0.000	0.000	0.000	0.000
9	A	65	VAL	0	-0.023	-0.007	11.653	1.790	1.790	0.000	0.000	0.000	0.000
10	A	66	GLU	-1	-0.812	-0.883	12.750	-18.712	-18.712	0.000	0.000	0.000	0.000
11	A	67	GLN	0	0.031	0.017	13.651	0.154	0.154	0.000	0.000	0.000	0.000
12	A	68	ALA	0	-0.035	-0.027	15.458	1.216	1.216	0.000	0.000	0.000	0.000
13	A	69	THR	0	-0.025	-0.027	17.150	1.204	1.204	0.000	0.000	0.000	0.000
14	A	70	GLU	-1	-0.922	-0.958	17.687	-15.593	-15.593	0.000	0.000	0.000	0.000
15	A	71	ASN	0	-0.012	-0.001	19.629	1.079	1.079	0.000	0.000	0.000	0.000
16	A	72	PHE	0	-0.006	-0.015	21.445	0.724	0.724	0.000	0.000	0.000	0.000
17	A	73	LEU	0	0.029	0.009	22.095	0.615	0.615	0.000	0.000	0.000	0.000
18	A	74	GLU	-1	-0.799	-0.851	24.169	-11.275	-11.275	0.000	0.000	0.000	0.000
19	A	75	LYS	1	0.772	0.865	24.167	12.667	12.667	0.000	0.000	0.000	0.000
20	A	76	GLY	0	0.045	0.023	27.447	0.420	0.420	0.000	0.000	0.000	0.000
21	A	77	ASP	-1	-0.769	-0.858	27.631	-10.422	-10.422	0.000	0.000	0.000	0.000
22	A	78	LYS	1	0.814	0.893	28.604	10.928	10.928	0.000	0.000	0.000	0.000
23	A	79	ILE	0	0.034	0.023	31.364	0.319	0.319	0.000	0.000	0.000	0.000
24	A	80	ALA	0	0.013	0.007	33.262	0.322	0.322	0.000	0.000	0.000	0.000
25	A	81	LYS	1	0.854	0.919	34.594	8.979	8.979	0.000	0.000	0.000	0.000
26	A	82	GLU	-1	-0.899	-0.950	35.758	-8.498	-8.498	0.000	0.000	0.000	0.000
27	A	83	SER	0	-0.012	0.007	38.017	0.254	0.254	0.000	0.000	0.000	0.000
28	A	84	GLN	0	-0.025	-0.019	39.729	0.053	0.053	0.000	0.000	0.000	0.000
29	A	85	PHE	0	-0.011	-0.019	41.980	0.203	0.203	0.000	0.000	0.000	0.000
30	A	86	LEU	0	0.048	0.042	39.943	-0.187	-0.187	0.000	0.000	0.000	0.000
31	A	87	LYS	1	0.888	0.956	38.941	7.550	7.550	0.000	0.000	0.000	0.000
32	A	88	GLU	-1	-0.899	-0.951	38.190	-7.315	-7.315	0.000	0.000	0.000	0.000
33	A	89	GLU	-1	-0.844	-0.941	37.917	-7.573	-7.573	0.000	0.000	0.000	0.000
34	A	90	LEU	0	-0.039	-0.021	34.663	-0.285	-0.285	0.000	0.000	0.000	0.000
35	A	91	VAL	0	0.009	0.002	33.581	-0.340	-0.340	0.000	0.000	0.000	0.000
36	A	92	VAL	0	0.029	0.030	33.079	-0.284	-0.284	0.000	0.000	0.000	0.000
37	A	93	ALA	0	-0.044	-0.019	32.217	-0.271	-0.271	0.000	0.000	0.000	0.000
38	A	94	VAL	0	-0.016	-0.022	28.287	-0.398	-0.398	0.000	0.000	0.000	0.000
39	A	95	GLU	-1	-0.927	-0.959	28.204	-9.474	-9.474	0.000	0.000	0.000	0.000
40	A	96	ASP	-1	-0.872	-0.935	28.256	-10.549	-10.549	0.000	0.000	0.000	0.000
41	A	97	VAL	0	-0.031	-0.013	24.176	-0.433	-0.433	0.000	0.000	0.000	0.000
42	A	98	ARG	1	0.849	0.885	23.906	10.821	10.821	0.000	0.000	0.000	0.000
43	A	99	LYS	1	0.963	0.994	23.556	9.642	9.642	0.000	0.000	0.000	0.000
44	A	100	GLN	0	-0.101	-0.081	23.449	-0.645	-0.645	0.000	0.000	0.000	0.000
45	A	101	GLY	0	0.011	0.002	20.399	-0.571	-0.571	0.000	0.000	0.000	0.000
46	A	102	ASP	-1	-0.879	-0.938	18.949	-14.375	-14.375	0.000	0.000	0.000	0.000
47	A	103	LEU	0	-0.076	-0.035	18.793	-0.546	-0.546	0.000	0.000	0.000	0.000
48	A	104	MET	0	-0.045	-0.015	14.789	-0.465	-0.465	0.000	0.000	0.000	0.000
49	A	105	LYS	1	0.877	0.940	14.481	16.670	16.670	0.000	0.000	0.000	0.000
50	A	106	SER	0	-0.013	-0.003	13.683	-1.174	-1.174	0.000	0.000	0.000	0.000
51	A	107	ALA	0	-0.025	-0.013	13.936	-0.725	-0.725	0.000	0.000	0.000	0.000
52	A	108	ALA	0	-0.018	-0.021	11.645	-0.689	-0.689	0.000	0.000	0.000	0.000
53	A	109	GLY	0	0.024	0.014	9.485	-1.935	-1.935	0.000	0.000	0.000	0.000
54	A	110	GLU	-1	-0.804	-0.898	9.177	-19.455	-19.455	0.000	0.000	0.000	0.000
55	A	111	PHE	0	-0.045	-0.033	9.817	-0.624	-0.624	0.000	0.000	0.000	0.000
56	A	112	ALA	0	-0.024	-0.026	5.574	-0.940	-0.940	0.000	0.000	0.000	0.000
57	A	113	ASP	-1	-0.840	-0.904	5.268	-32.648	-32.648	0.000	0.000	0.000	0.000
58	A	114	ASP	-1	-0.936	-0.965	7.114	-19.172	-19.172	0.000	0.000	0.000	0.000
59	A	115	PRO	0	-0.006	-0.003	5.778	2.064	2.064	0.000	0.000	0.000	0.000
60	A	116	CYS	0	-0.021	-0.023	8.998	1.365	1.365	0.000	0.000	0.000	0.000
61	A	117	SER	0	0.048	0.048	11.909	1.811	1.811	0.000	0.000	0.000	0.000
62	A	118	SER	0	0.015	-0.019	14.327	0.055	0.055	0.000	0.000	0.000	0.000
63	A	119	VAL	0	-0.011	0.005	16.940	0.367	0.367	0.000	0.000	0.000	0.000
64	A	120	LYS	1	0.841	0.920	12.503	19.066	19.066	0.000	0.000	0.000	0.000
65	A	121	ARG	1	0.958	0.991	12.507	17.855	17.855	0.000	0.000	0.000	0.000
66	A	122	GLY	0	0.007	0.001	14.859	0.263	0.263	0.000	0.000	0.000	0.000
67	A	123	ASN	0	-0.009	-0.013	17.179	0.974	0.974	0.000	0.000	0.000	0.000
68	A	124	MET	0	0.003	0.031	12.829	0.595	0.595	0.000	0.000	0.000	0.000
69	A	125	VAL	0	0.031	0.006	16.037	0.391	0.391	0.000	0.000	0.000	0.000
70	A	126	ARG	1	0.866	0.920	18.408	12.983	12.983	0.000	0.000	0.000	0.000
71	A	127	ALA	0	0.034	0.027	18.185	0.500	0.500	0.000	0.000	0.000	0.000
72	A	128	ALA	0	0.044	0.015	17.623	0.227	0.227	0.000	0.000	0.000	0.000
73	A	129	ARG	1	0.930	0.964	19.553	11.699	11.699	0.000	0.000	0.000	0.000
74	A	130	ALA	0	0.000	0.009	23.108	0.434	0.434	0.000	0.000	0.000	0.000
75	A	131	LEU	0	0.049	0.028	19.183	0.364	0.364	0.000	0.000	0.000	0.000
76	A	132	LEU	0	0.037	0.006	20.614	0.330	0.330	0.000	0.000	0.000	0.000
77	A	133	SER	0	-0.057	-0.031	23.957	0.533	0.533	0.000	0.000	0.000	0.000
78	A	134	ALA	0	0.010	0.007	26.171	0.406	0.406	0.000	0.000	0.000	0.000
79	A	135	VAL	0	-0.006	0.003	23.400	0.258	0.258	0.000	0.000	0.000	0.000
80	A	136	THR	0	-0.030	-0.025	26.807	0.299	0.299	0.000	0.000	0.000	0.000
81	A	137	ARG	1	0.919	0.963	29.422	9.821	9.821	0.000	0.000	0.000	0.000
82	A	138	LEU	0	0.037	0.029	28.426	0.267	0.267	0.000	0.000	0.000	0.000
83	A	139	LEU	0	-0.024	-0.015	27.436	0.205	0.205	0.000	0.000	0.000	0.000
84	A	140	ILE	0	-0.003	0.001	31.694	0.239	0.239	0.000	0.000	0.000	0.000
85	A	141	LEU	0	0.024	0.009	34.737	0.238	0.238	0.000	0.000	0.000	0.000
86	A	142	ALA	0	-0.007	-0.010	33.493	0.198	0.198	0.000	0.000	0.000	0.000
87	A	143	ASP	-1	-0.813	-0.866	35.513	-7.857	-7.857	0.000	0.000	0.000	0.000
88	A	144	MET	0	0.000	-0.007	37.125	0.192	0.192	0.000	0.000	0.000	0.000
89	A	145	ALA	0	-0.016	0.000	38.578	0.238	0.238	0.000	0.000	0.000	0.000
90	A	146	ASP	-1	-0.903	-0.947	37.370	-7.917	-7.917	0.000	0.000	0.000	0.000
91	A	147	VAL	0	-0.046	-0.027	40.672	0.239	0.239	0.000	0.000	0.000	0.000
92	A	148	TYR	0	0.000	-0.008	43.343	0.208	0.208	0.000	0.000	0.000	0.000
93	A	149	LYS	1	0.936	0.979	42.686	7.255	7.255	0.000	0.000	0.000	0.000
94	A	150	LEU	0	-0.028	-0.022	44.996	0.164	0.164	0.000	0.000	0.000	0.000
95	A	151	LEU	0	0.016	-0.001	46.707	0.179	0.179	0.000	0.000	0.000	0.000
96	A	152	VAL	0	-0.009	0.003	48.726	0.169	0.169	0.000	0.000	0.000	0.000
97	A	153	GLN	0	-0.051	-0.042	49.280	0.081	0.081	0.000	0.000	0.000	0.000
98	A	154	LEU	0	-0.013	-0.012	50.915	0.121	0.121	0.000	0.000	0.000	0.000
99	A	155	LYS	1	0.827	0.909	52.707	5.477	5.477	0.000	0.000	0.000	0.000
100	A	156	VAL	0	0.000	0.005	53.752	0.137	0.137	0.000	0.000	0.000	0.000
101	A	157	VAL	0	-0.020	-0.012	54.380	0.118	0.118	0.000	0.000	0.000	0.000
102	A	158	GLU	-1	-0.843	-0.912	56.815	-5.243	-5.243	0.000	0.000	0.000	0.000
103	A	159	ASP	-1	-0.843	-0.925	58.791	-5.159	-5.159	0.000	0.000	0.000	0.000
104	A	160	GLY	0	-0.038	-0.027	59.748	0.105	0.105	0.000	0.000	0.000	0.000
105	A	161	ILE	0	0.021	0.004	59.038	0.095	0.095	0.000	0.000	0.000	0.000
106	A	162	LEU	0	-0.019	0.004	62.662	0.106	0.106	0.000	0.000	0.000	0.000
107	A	163	LYS	1	0.925	0.960	62.199	5.138	5.138	0.000	0.000	0.000	0.000
108	A	164	LEU	0	-0.023	-0.005	64.430	0.069	0.069	0.000	0.000	0.000	0.000
109	A	165	ARG	1	0.817	0.889	66.669	4.599	4.599	0.000	0.000	0.000	0.000
110	A	166	ASN	0	-0.036	-0.031	68.678	0.108	0.108	0.000	0.000	0.000	0.000
111	A	167	ALA	0	0.038	0.051	69.978	0.041	0.041	0.000	0.000	0.000	0.000
112	A	168	GLY	0	0.027	0.004	71.641	0.038	0.038	0.000	0.000	0.000	0.000
113	A	169	ASN	0	-0.020	-0.019	74.578	0.050	0.050	0.000	0.000	0.000	0.000
114	A	170	GLU	-1	-0.784	-0.907	74.093	-4.237	-4.237	0.000	0.000	0.000	0.000
115	A	171	GLN	0	0.014	0.024	73.013	-0.083	-0.083	0.000	0.000	0.000	0.000
116	A	172	ASP	-1	-0.855	-0.930	71.021	-4.496	-4.496	0.000	0.000	0.000	0.000
117	A	173	LEU	0	-0.053	-0.011	69.448	-0.091	-0.091	0.000	0.000	0.000	0.000
118	A	174	GLY	0	0.036	0.017	68.298	-0.083	-0.083	0.000	0.000	0.000	0.000
119	A	175	ILE	0	-0.023	-0.013	66.534	-0.101	-0.101	0.000	0.000	0.000	0.000
120	A	176	GLN	0	0.022	-0.004	65.129	-0.162	-0.162	0.000	0.000	0.000	0.000
121	A	177	TYR	0	-0.029	0.000	62.843	-0.123	-0.123	0.000	0.000	0.000	0.000
122	A	178	LYS	1	0.915	0.945	62.560	4.816	4.816	0.000	0.000	0.000	0.000
123	A	179	ALA	0	-0.014	-0.002	60.894	-0.100	-0.100	0.000	0.000	0.000	0.000
124	A	180	LEU	0	-0.018	0.011	58.752	-0.102	-0.102	0.000	0.000	0.000	0.000
125	A	181	LYS	1	0.827	0.886	56.454	5.471	5.471	0.000	0.000	0.000	0.000
126	A	182	PRO	0	0.039	0.014	55.474	-0.092	-0.092	0.000	0.000	0.000	0.000
127	A	183	GLU	-1	-0.754	-0.847	53.621	-6.081	-6.081	0.000	0.000	0.000	0.000
128	A	184	VAL	0	0.013	0.004	53.320	-0.106	-0.106	0.000	0.000	0.000	0.000
129	A	185	ASP	-1	-0.820	-0.886	52.453	-5.850	-5.850	0.000	0.000	0.000	0.000
130	A	186	LYS	1	0.794	0.883	48.603	5.989	5.989	0.000	0.000	0.000	0.000
131	A	187	LEU	0	0.032	0.019	48.439	-0.152	-0.152	0.000	0.000	0.000	0.000
132	A	188	ASN	0	0.030	0.020	48.699	-0.144	-0.144	0.000	0.000	0.000	0.000
133	A	189	ILE	0	-0.006	0.005	44.534	-0.140	-0.140	0.000	0.000	0.000	0.000
134	A	190	MET	0	-0.044	-0.016	44.138	-0.149	-0.149	0.000	0.000	0.000	0.000
135	A	191	ALA	0	0.053	0.018	44.115	-0.121	-0.121	0.000	0.000	0.000	0.000
136	A	192	ALA	0	-0.049	-0.022	45.050	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	193	LYS	1	0.938	0.960	40.186	7.451	7.451	0.000	0.000	0.000	0.000
138	A	194	ARG	1	0.856	0.904	38.239	7.588	7.588	0.000	0.000	0.000	0.000
139	A	195	GLN	0	0.049	0.030	41.565	0.032	0.032	0.000	0.000	0.000	0.000
140	A	196	GLN	0	-0.075	-0.033	37.342	0.040	0.040	0.000	0.000	0.000	0.000
141	A	197	GLU	-1	-0.873	-0.921	36.316	-8.273	-8.273	0.000	0.000	0.000	0.000
142	A	198	LEU	0	-0.040	-0.003	38.121	-0.079	-0.079	0.000	0.000	0.000	0.000
143	A	199	LYS	1	0.975	0.972	33.354	8.684	8.684	0.000	0.000	0.000	0.000
144	A	200	ASP	-1	-0.800	-0.887	39.603	-6.714	-6.714	0.000	0.000	0.000	0.000
145	A	201	VAL	0	-0.005	-0.017	43.001	0.033	0.033	0.000	0.000	0.000	0.000
146	A	202	GLY	0	0.052	0.040	44.874	0.113	0.113	0.000	0.000	0.000	0.000
147	A	203	ASN	0	-0.017	-0.034	45.289	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	204	ARG	1	0.844	0.922	40.703	7.376	7.376	0.000	0.000	0.000	0.000
149	A	205	ASP	-1	-0.868	-0.931	45.861	-6.333	-6.333	0.000	0.000	0.000	0.000
150	A	206	GLN	0	-0.039	-0.010	49.222	0.031	0.031	0.000	0.000	0.000	0.000
151	A	207	MET	0	0.010	0.012	46.359	0.141	0.141	0.000	0.000	0.000	0.000
152	A	208	ALA	0	-0.042	-0.013	48.444	0.057	0.057	0.000	0.000	0.000	0.000
153	A	209	ALA	0	-0.002	-0.009	49.953	0.098	0.098	0.000	0.000	0.000	0.000
154	A	210	ALA	0	-0.017	-0.003	52.536	0.117	0.117	0.000	0.000	0.000	0.000
155	A	211	ARG	1	0.886	0.924	47.626	6.538	6.538	0.000	0.000	0.000	0.000
156	A	212	GLY	0	0.015	0.025	52.784	0.059	0.059	0.000	0.000	0.000	0.000
157	A	213	ILE	0	-0.032	-0.017	55.042	0.107	0.107	0.000	0.000	0.000	0.000
158	A	214	LEU	0	0.024	0.013	53.997	0.104	0.104	0.000	0.000	0.000	0.000
159	A	215	GLN	0	-0.047	-0.042	52.168	0.037	0.037	0.000	0.000	0.000	0.000
160	A	216	LYS	1	0.928	0.970	57.157	5.138	5.138	0.000	0.000	0.000	0.000
161	A	217	ASN	0	-0.001	-0.034	60.085	0.162	0.162	0.000	0.000	0.000	0.000
162	A	218	VAL	0	0.038	0.047	59.280	0.084	0.084	0.000	0.000	0.000	0.000
163	A	219	PRO	0	0.016	0.003	61.025	0.081	0.081	0.000	0.000	0.000	0.000
164	A	220	ILE	0	0.000	0.002	64.183	0.091	0.091	0.000	0.000	0.000	0.000
165	A	221	LEU	0	0.027	0.022	64.987	0.088	0.088	0.000	0.000	0.000	0.000
166	A	222	TYR	0	-0.028	-0.004	66.476	0.055	0.055	0.000	0.000	0.000	0.000
167	A	223	THR	0	0.010	-0.005	68.088	0.078	0.078	0.000	0.000	0.000	0.000
168	A	224	ALA	0	0.008	0.008	70.095	0.075	0.075	0.000	0.000	0.000	0.000
169	A	225	SER	0	0.005	-0.028	69.770	0.075	0.075	0.000	0.000	0.000	0.000
170	A	226	GLN	0	0.020	0.023	72.199	0.004	0.004	0.000	0.000	0.000	0.000
171	A	227	ALA	0	0.004	0.011	74.021	0.064	0.064	0.000	0.000	0.000	0.000
172	A	228	CYS	0	-0.090	-0.047	75.021	0.064	0.064	0.000	0.000	0.000	0.000
173	A	229	LEU	0	-0.060	-0.026	74.080	0.053	0.053	0.000	0.000	0.000	0.000
174	A	230	GLN	0	-0.056	-0.031	77.182	0.069	0.069	0.000	0.000	0.000	0.000
175	A	231	HIS	0	-0.034	-0.006	79.945	0.094	0.094	0.000	0.000	0.000	0.000
176	A	232	PRO	0	0.071	0.030	81.374	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	233	ASP	-1	-0.880	-0.920	82.401	-3.717	-3.717	0.000	0.000	0.000	0.000
178	A	234	VAL	0	-0.021	0.001	81.607	0.022	0.022	0.000	0.000	0.000	0.000
179	A	235	ALA	0	-0.025	-0.024	81.030	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	236	ALA	0	0.031	0.009	79.461	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	237	TYR	0	0.059	0.023	76.945	-0.071	-0.071	0.000	0.000	0.000	0.000
182	A	238	LYS	1	0.871	0.917	75.441	3.886	3.886	0.000	0.000	0.000	0.000
183	A	239	ALA	0	0.004	0.007	74.603	-0.063	-0.063	0.000	0.000	0.000	0.000
184	A	240	ASN	0	-0.023	-0.006	72.123	-0.082	-0.082	0.000	0.000	0.000	0.000
185	A	241	ARG	1	0.967	0.974	70.687	4.271	4.271	0.000	0.000	0.000	0.000
186	A	242	ASP	-1	-0.879	-0.926	69.805	-4.560	-4.560	0.000	0.000	0.000	0.000
187	A	243	LEU	0	-0.017	0.005	68.443	-0.073	-0.073	0.000	0.000	0.000	0.000
188	A	244	ILE	0	-0.001	-0.012	65.766	-0.081	-0.081	0.000	0.000	0.000	0.000
189	A	245	TYR	0	0.008	0.001	64.202	-0.068	-0.068	0.000	0.000	0.000	0.000
190	A	246	LYS	1	0.985	0.992	64.490	4.540	4.540	0.000	0.000	0.000	0.000
191	A	247	GLN	0	-0.044	-0.022	62.955	-0.095	-0.095	0.000	0.000	0.000	0.000
192	A	248	LEU	0	0.000	0.001	60.167	-0.106	-0.106	0.000	0.000	0.000	0.000
193	A	249	GLN	0	0.015	0.002	59.621	-0.090	-0.090	0.000	0.000	0.000	0.000
194	A	250	GLN	0	-0.025	-0.013	59.414	-0.053	-0.053	0.000	0.000	0.000	0.000
195	A	251	ALA	0	-0.008	0.012	56.588	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	252	VAL	0	0.027	0.008	55.197	-0.132	-0.132	0.000	0.000	0.000	0.000
197	A	253	THR	0	0.004	-0.009	54.572	-0.115	-0.115	0.000	0.000	0.000	0.000
198	A	254	GLY	0	0.011	0.022	54.105	-0.088	-0.088	0.000	0.000	0.000	0.000
199	A	255	ILE	0	0.003	-0.019	49.695	-0.131	-0.131	0.000	0.000	0.000	0.000
200	A	256	SER	0	0.003	-0.005	49.753	-0.179	-0.179	0.000	0.000	0.000	0.000
201	A	257	ASN	0	-0.042	-0.029	49.807	-0.124	-0.124	0.000	0.000	0.000	0.000
202	A	258	ALA	0	0.002	0.009	48.109	-0.095	-0.095	0.000	0.000	0.000	0.000
203	A	259	ALA	0	-0.027	-0.021	45.627	-0.159	-0.159	0.000	0.000	0.000	0.000
204	A	260	GLN	0	-0.084	-0.045	44.409	-0.202	-0.202	0.000	0.000	0.000	0.000
205	A	261	ALA	0	-0.011	0.017	42.767	-0.080	-0.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:LYS)