FMO DATABASE

FMODB ID: LZ4K9

Calculation Name: 1HZD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HZD

Chain ID: A

ChEMBL ID:

UniProt ID: Q13825

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	OptH
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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3276086.679888
FMO2-HF: Nuclear repulsion	3176163.346209
FMO2-HF: Total energy	-99923.333679
FMO2-MP2: Total energy	-100214.862108

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:74:GLU)

Summations of interaction energy for fragment #1(A:74:GLU)

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.
-163.626	-165.91	20.917	-7.424	-11.209	0.018

Interaction energy analysis for fragmet #1(A:74:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.957 / q_NPA : -1.006

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	76	GLU	-1	-0.845	-0.935	1.873	46.698	50.182	6.602	-4.020	-6.065	0.006
4	A	77	LEU	0	-0.088	-0.027	3.807	-7.050	-6.800	0.002	-0.015	-0.238	0.000
5	A	78	ARG	1	0.858	0.912	5.958	-23.898	-23.898	0.000	0.000	0.000	0.000
6	A	79	VAL	0	0.005	-0.006	8.618	-1.728	-1.728	0.000	0.000	0.000	0.000
7	A	80	ARG	1	0.935	0.979	10.944	-18.302	-18.302	0.000	0.000	0.000	0.000
8	A	81	HIS	0	0.018	0.013	14.051	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	82	LEU	0	-0.064	-0.021	17.294	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	83	GLU	-1	-0.890	-0.961	20.169	12.620	12.620	0.000	0.000	0.000	0.000
11	A	84	GLU	-1	-0.930	-0.971	23.417	10.456	10.456	0.000	0.000	0.000	0.000
12	A	85	GLU	-1	-0.935	-0.958	27.127	9.857	9.857	0.000	0.000	0.000	0.000
13	A	86	ASN	0	-0.022	-0.016	23.279	-0.343	-0.343	0.000	0.000	0.000	0.000
14	A	87	ARG	1	0.989	0.992	23.413	-9.961	-9.961	0.000	0.000	0.000	0.000
15	A	88	GLY	0	0.009	0.005	22.940	-0.395	-0.395	0.000	0.000	0.000	0.000
16	A	89	ILE	0	0.018	0.027	20.123	0.124	0.124	0.000	0.000	0.000	0.000
17	A	90	VAL	0	0.010	0.006	16.093	0.304	0.304	0.000	0.000	0.000	0.000
18	A	91	VAL	0	-0.074	-0.049	14.767	-0.375	-0.375	0.000	0.000	0.000	0.000
19	A	92	LEU	0	0.015	0.007	11.658	1.083	1.083	0.000	0.000	0.000	0.000
20	A	93	GLY	0	-0.009	-0.011	11.189	-1.145	-1.145	0.000	0.000	0.000	0.000
21	A	94	ILE	0	-0.034	-0.013	8.318	2.391	2.391	0.000	0.000	0.000	0.000
22	A	95	ASN	0	-0.043	-0.031	6.993	-1.467	-1.467	0.000	0.000	0.000	0.000
23	A	96	ARG	1	0.955	0.978	5.416	-32.496	-32.496	0.000	0.000	0.000	0.000
24	A	97	ALA	0	0.067	0.030	7.701	-2.402	-2.402	0.000	0.000	0.000	0.000
25	A	98	TYR	0	0.017	0.011	7.661	-2.319	-2.319	0.000	0.000	0.000	0.000
26	A	99	GLY	0	-0.004	-0.007	9.367	-1.440	-1.440	0.000	0.000	0.000	0.000
27	A	100	LYS	1	0.923	0.960	10.558	-19.514	-19.514	0.000	0.000	0.000	0.000
28	A	101	ASN	0	0.051	0.022	9.697	0.809	0.809	0.000	0.000	0.000	0.000
29	A	102	SER	0	-0.009	0.013	10.773	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	103	LEU	0	0.012	-0.027	9.830	2.245	2.245	0.000	0.000	0.000	0.000
31	A	104	SER	0	0.064	0.040	5.919	-2.214	-2.214	0.000	0.000	0.000	0.000
32	A	105	LYS	1	0.923	0.938	8.484	-25.410	-25.410	0.000	0.000	0.000	0.000
33	A	106	ASN	0	-0.049	-0.040	3.200	-0.802	0.372	0.180	-0.416	-0.938	-0.003
34	A	107	LEU	0	0.141	0.078	5.587	0.247	0.247	0.000	0.000	0.000	0.000
35	A	108	ILE	0	0.024	0.000	6.508	-1.746	-1.746	0.000	0.000	0.000	0.000
36	A	109	LYS	1	0.879	0.961	6.929	-29.053	-29.053	0.000	0.000	0.000	0.000
37	A	110	MET	0	-0.024	0.008	1.979	1.296	-5.896	14.133	-2.973	-3.968	0.015
38	A	111	LEU	0	0.039	0.027	6.393	-1.557	-1.557	0.000	0.000	0.000	0.000
39	A	112	SER	0	-0.009	-0.019	9.501	-1.592	-1.592	0.000	0.000	0.000	0.000
40	A	113	LYS	1	0.934	0.978	5.086	-33.423	-33.423	0.000	0.000	0.000	0.000
41	A	114	ALA	0	-0.012	-0.014	8.873	-1.143	-1.143	0.000	0.000	0.000	0.000
42	A	115	VAL	0	0.009	-0.003	10.591	-1.268	-1.268	0.000	0.000	0.000	0.000
43	A	116	ASP	-1	-0.871	-0.948	13.752	15.670	15.670	0.000	0.000	0.000	0.000
44	A	117	ALA	0	-0.055	-0.026	12.817	-0.880	-0.880	0.000	0.000	0.000	0.000
45	A	118	LEU	0	0.000	-0.018	14.049	-0.920	-0.920	0.000	0.000	0.000	0.000
46	A	119	LYS	1	0.874	0.973	16.714	-15.120	-15.120	0.000	0.000	0.000	0.000
47	A	120	SER	0	-0.018	-0.007	18.669	-0.678	-0.678	0.000	0.000	0.000	0.000
48	A	121	ASP	-1	-0.855	-0.928	17.830	13.767	13.767	0.000	0.000	0.000	0.000
49	A	122	LYS	1	0.955	0.963	20.038	-11.669	-11.669	0.000	0.000	0.000	0.000
50	A	123	LYS	1	0.893	0.955	20.473	-12.952	-12.952	0.000	0.000	0.000	0.000
51	A	124	VAL	0	-0.025	-0.002	18.587	-0.304	-0.304	0.000	0.000	0.000	0.000
52	A	125	ARG	1	0.900	0.940	21.896	-10.364	-10.364	0.000	0.000	0.000	0.000
53	A	126	THR	0	0.023	0.006	22.584	-0.444	-0.444	0.000	0.000	0.000	0.000
54	A	127	ILE	0	-0.006	0.010	16.981	0.435	0.435	0.000	0.000	0.000	0.000
55	A	128	ILE	0	-0.009	0.014	18.453	-0.291	-0.291	0.000	0.000	0.000	0.000
56	A	129	ILE	0	0.003	0.009	14.576	0.982	0.982	0.000	0.000	0.000	0.000
57	A	130	ARG	1	0.921	0.959	14.250	-18.712	-18.712	0.000	0.000	0.000	0.000
58	A	131	SER	0	-0.029	-0.030	12.848	1.810	1.810	0.000	0.000	0.000	0.000
59	A	132	GLU	-1	-0.842	-0.903	11.301	22.811	22.811	0.000	0.000	0.000	0.000
60	A	133	VAL	0	-0.011	0.000	11.273	0.425	0.425	0.000	0.000	0.000	0.000
61	A	134	PRO	0	0.111	0.051	14.110	-0.632	-0.632	0.000	0.000	0.000	0.000
62	A	135	GLY	0	0.011	0.012	17.635	0.320	0.320	0.000	0.000	0.000	0.000
63	A	136	ILE	0	-0.064	-0.037	14.498	-0.378	-0.378	0.000	0.000	0.000	0.000
64	A	137	PHE	0	-0.059	0.027	15.495	0.827	0.827	0.000	0.000	0.000	0.000
65	A	138	CYS	0	-0.008	-0.019	12.695	1.047	1.047	0.000	0.000	0.000	0.000
66	A	139	ALA	0	0.008	0.015	14.565	-1.321	-1.321	0.000	0.000	0.000	0.000
67	A	140	GLY	0	0.056	0.043	15.372	-0.754	-0.754	0.000	0.000	0.000	0.000
68	A	141	ALA	0	-0.015	-0.012	14.325	1.511	1.511	0.000	0.000	0.000	0.000
69	A	142	ASP	-1	-0.825	-0.917	11.057	23.460	23.460	0.000	0.000	0.000	0.000
70	A	143	LEU	0	0.052	0.009	13.712	-0.354	-0.354	0.000	0.000	0.000	0.000
71	A	144	LYS	1	0.925	0.972	13.100	-20.416	-20.416	0.000	0.000	0.000	0.000
72	A	145	GLU	-1	-0.865	-0.947	9.271	27.125	27.125	0.000	0.000	0.000	0.000
73	A	146	ARG	1	0.953	0.959	13.953	-16.770	-16.770	0.000	0.000	0.000	0.000
74	A	147	ALA	0	0.011	0.012	17.066	-0.720	-0.720	0.000	0.000	0.000	0.000
75	A	148	LYS	1	0.889	0.953	13.186	-21.457	-21.457	0.000	0.000	0.000	0.000
76	A	149	MET	0	-0.063	0.010	14.615	0.107	0.107	0.000	0.000	0.000	0.000
77	A	150	SER	0	0.048	0.022	18.895	-0.800	-0.800	0.000	0.000	0.000	0.000
78	A	151	SER	0	0.062	0.017	21.893	0.355	0.355	0.000	0.000	0.000	0.000
79	A	152	SER	0	0.011	-0.002	23.305	0.002	0.002	0.000	0.000	0.000	0.000
80	A	153	GLU	-1	-0.895	-0.941	18.683	15.628	15.628	0.000	0.000	0.000	0.000
81	A	154	VAL	0	-0.017	-0.009	19.337	0.620	0.620	0.000	0.000	0.000	0.000
82	A	155	GLY	0	0.018	0.014	19.999	0.368	0.368	0.000	0.000	0.000	0.000
83	A	156	PRO	0	0.031	0.003	19.446	0.238	0.238	0.000	0.000	0.000	0.000
84	A	157	PHE	0	0.021	0.016	12.210	0.426	0.426	0.000	0.000	0.000	0.000
85	A	158	VAL	0	-0.005	-0.009	16.714	0.536	0.536	0.000	0.000	0.000	0.000
86	A	159	SER	0	0.006	-0.014	18.973	-0.216	-0.216	0.000	0.000	0.000	0.000
87	A	160	LYS	1	0.935	0.989	12.529	-19.854	-19.854	0.000	0.000	0.000	0.000
88	A	161	ILE	0	0.007	0.002	14.386	0.380	0.380	0.000	0.000	0.000	0.000
89	A	162	ARG	1	0.911	0.973	16.389	-12.734	-12.734	0.000	0.000	0.000	0.000
90	A	163	ALA	0	-0.003	-0.001	18.283	-0.337	-0.337	0.000	0.000	0.000	0.000
91	A	164	VAL	0	0.049	0.028	13.006	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	165	ILE	0	-0.039	-0.011	16.348	-0.133	-0.133	0.000	0.000	0.000	0.000
93	A	166	ASN	0	-0.028	-0.032	18.220	-0.722	-0.722	0.000	0.000	0.000	0.000
94	A	167	ASP	-1	-0.890	-0.947	17.419	14.297	14.297	0.000	0.000	0.000	0.000
95	A	168	ILE	0	-0.040	-0.026	14.707	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	169	ALA	0	-0.011	-0.002	18.706	-0.321	-0.321	0.000	0.000	0.000	0.000
97	A	170	ASN	0	-0.090	-0.037	21.731	-0.843	-0.843	0.000	0.000	0.000	0.000
98	A	171	LEU	0	-0.030	0.001	17.025	-0.084	-0.084	0.000	0.000	0.000	0.000
99	A	172	PRO	0	0.011	-0.010	21.362	-0.384	-0.384	0.000	0.000	0.000	0.000
100	A	173	VAL	0	-0.053	-0.005	21.868	-0.460	-0.460	0.000	0.000	0.000	0.000
101	A	174	PRO	0	0.030	0.016	23.697	0.288	0.288	0.000	0.000	0.000	0.000
102	A	175	THR	0	-0.011	0.001	20.465	0.538	0.538	0.000	0.000	0.000	0.000
103	A	176	ILE	0	0.012	-0.002	21.443	-0.386	-0.386	0.000	0.000	0.000	0.000
104	A	177	ALA	0	-0.002	-0.011	19.691	0.694	0.694	0.000	0.000	0.000	0.000
105	A	178	ALA	0	-0.018	-0.011	19.335	-0.632	-0.632	0.000	0.000	0.000	0.000
106	A	179	ILE	0	-0.016	-0.020	19.029	0.861	0.861	0.000	0.000	0.000	0.000
107	A	180	ASP	-1	-0.727	-0.858	19.571	13.018	13.018	0.000	0.000	0.000	0.000
108	A	181	GLY	0	-0.017	-0.021	19.530	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	182	LEU	0	-0.038	-0.012	18.651	-0.244	-0.244	0.000	0.000	0.000	0.000
110	A	183	ALA	0	0.036	0.012	18.181	1.018	1.018	0.000	0.000	0.000	0.000
111	A	184	LEU	0	-0.014	-0.010	18.750	-0.829	-0.829	0.000	0.000	0.000	0.000
112	A	185	GLY	0	0.075	0.050	18.747	0.818	0.818	0.000	0.000	0.000	0.000
113	A	186	GLY	0	0.025	-0.006	17.105	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	187	GLY	0	-0.011	-0.015	16.352	0.370	0.370	0.000	0.000	0.000	0.000
115	A	188	LEU	0	0.024	0.007	17.276	-0.114	-0.114	0.000	0.000	0.000	0.000
116	A	189	GLU	-1	-0.804	-0.910	19.880	13.239	13.239	0.000	0.000	0.000	0.000
117	A	190	LEU	0	0.005	0.010	13.943	-0.228	-0.228	0.000	0.000	0.000	0.000
118	A	191	ALA	0	0.010	-0.004	18.374	-0.249	-0.249	0.000	0.000	0.000	0.000
119	A	192	LEU	0	-0.090	-0.048	20.544	-0.515	-0.515	0.000	0.000	0.000	0.000
120	A	193	ALA	0	-0.038	-0.014	20.131	-0.484	-0.484	0.000	0.000	0.000	0.000
121	A	194	CYS	0	-0.050	-0.002	19.849	0.129	0.129	0.000	0.000	0.000	0.000
122	A	195	ASP	-1	-0.741	-0.857	22.557	10.990	10.990	0.000	0.000	0.000	0.000
123	A	196	ILE	0	-0.032	-0.011	25.067	-0.418	-0.418	0.000	0.000	0.000	0.000
124	A	197	ARG	1	0.849	0.922	23.232	-10.821	-10.821	0.000	0.000	0.000	0.000
125	A	198	VAL	0	0.005	0.013	24.072	-0.545	-0.545	0.000	0.000	0.000	0.000
126	A	199	ALA	0	0.021	-0.004	23.871	0.600	0.600	0.000	0.000	0.000	0.000
127	A	200	ALA	0	0.022	0.039	24.619	-0.493	-0.493	0.000	0.000	0.000	0.000
128	A	201	SER	0	0.013	-0.015	26.420	0.180	0.180	0.000	0.000	0.000	0.000
129	A	202	SER	0	-0.013	-0.004	26.082	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	203	ALA	0	-0.029	0.004	23.227	0.299	0.299	0.000	0.000	0.000	0.000
131	A	204	LYS	1	0.980	0.978	23.397	-11.555	-11.555	0.000	0.000	0.000	0.000
132	A	205	MET	0	0.014	0.005	22.847	0.732	0.732	0.000	0.000	0.000	0.000
133	A	206	GLY	0	0.037	0.023	23.615	-0.601	-0.601	0.000	0.000	0.000	0.000
134	A	207	LEU	0	-0.041	-0.014	23.451	0.648	0.648	0.000	0.000	0.000	0.000
135	A	208	VAL	0	0.050	0.006	23.645	-0.421	-0.421	0.000	0.000	0.000	0.000
136	A	209	GLU	-1	-0.858	-0.933	22.420	12.827	12.827	0.000	0.000	0.000	0.000
137	A	210	THR	0	0.049	0.015	25.676	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	211	LYS	1	0.903	0.965	28.002	-10.272	-10.272	0.000	0.000	0.000	0.000
139	A	212	LEU	0	-0.068	-0.034	22.725	0.051	0.051	0.000	0.000	0.000	0.000
140	A	213	ALA	0	-0.020	0.003	26.882	0.100	0.100	0.000	0.000	0.000	0.000
141	A	214	ILE	0	-0.031	0.002	22.841	0.084	0.084	0.000	0.000	0.000	0.000
142	A	215	ILE	0	0.022	-0.010	26.209	-0.280	-0.280	0.000	0.000	0.000	0.000
143	A	216	PRO	0	-0.010	-0.003	24.074	0.410	0.410	0.000	0.000	0.000	0.000
144	A	217	GLY	0	0.010	-0.005	22.571	-0.383	-0.383	0.000	0.000	0.000	0.000
145	A	218	GLY	0	-0.008	-0.025	20.322	0.259	0.259	0.000	0.000	0.000	0.000
146	A	219	GLY	0	0.002	-0.011	21.159	0.091	0.091	0.000	0.000	0.000	0.000
147	A	220	GLY	0	0.017	0.021	23.836	-0.440	-0.440	0.000	0.000	0.000	0.000
148	A	221	THR	0	0.004	-0.009	25.397	-0.314	-0.314	0.000	0.000	0.000	0.000
149	A	222	GLN	0	-0.022	-0.013	27.829	-0.567	-0.567	0.000	0.000	0.000	0.000
150	A	223	ARG	1	1.005	0.986	22.955	-12.329	-12.329	0.000	0.000	0.000	0.000
151	A	224	LEU	0	0.025	0.038	27.848	-0.104	-0.104	0.000	0.000	0.000	0.000
152	A	225	PRO	0	-0.040	-0.040	29.176	-0.239	-0.239	0.000	0.000	0.000	0.000
153	A	226	ARG	1	0.786	0.889	30.683	-9.542	-9.542	0.000	0.000	0.000	0.000
154	A	227	ALA	0	-0.019	0.009	29.439	-0.146	-0.146	0.000	0.000	0.000	0.000
155	A	228	ILE	0	0.000	0.007	31.062	-0.076	-0.076	0.000	0.000	0.000	0.000
156	A	229	GLY	0	0.051	0.038	33.737	-0.268	-0.268	0.000	0.000	0.000	0.000
157	A	230	MET	0	0.008	-0.023	35.237	0.102	0.102	0.000	0.000	0.000	0.000
158	A	231	SER	0	-0.011	-0.014	36.542	0.132	0.132	0.000	0.000	0.000	0.000
159	A	232	LEU	0	0.121	0.054	35.252	0.051	0.051	0.000	0.000	0.000	0.000
160	A	233	ALA	0	0.010	0.027	31.918	0.228	0.228	0.000	0.000	0.000	0.000
161	A	234	LYS	1	0.914	0.957	32.465	-7.706	-7.706	0.000	0.000	0.000	0.000
162	A	235	GLU	-1	-0.895	-0.927	34.502	8.264	8.264	0.000	0.000	0.000	0.000
163	A	236	LEU	0	-0.011	0.026	30.163	0.147	0.147	0.000	0.000	0.000	0.000
164	A	237	ILE	0	0.011	0.003	28.864	0.278	0.278	0.000	0.000	0.000	0.000
165	A	238	PHE	0	-0.050	-0.033	30.973	0.105	0.105	0.000	0.000	0.000	0.000
166	A	239	SER	0	-0.038	-0.039	33.838	0.025	0.025	0.000	0.000	0.000	0.000
167	A	240	ALA	0	-0.044	-0.014	28.974	0.126	0.126	0.000	0.000	0.000	0.000
168	A	241	ARG	1	0.885	0.943	29.541	-8.766	-8.766	0.000	0.000	0.000	0.000
169	A	242	VAL	0	-0.065	-0.041	25.628	0.285	0.285	0.000	0.000	0.000	0.000
170	A	243	LEU	0	-0.018	-0.001	27.952	-0.266	-0.266	0.000	0.000	0.000	0.000
171	A	244	ASP	-1	-0.841	-0.911	27.494	10.257	10.257	0.000	0.000	0.000	0.000
172	A	245	GLY	0	0.044	0.011	28.208	-0.145	-0.145	0.000	0.000	0.000	0.000
173	A	246	LYS	1	0.963	0.960	28.894	-8.901	-8.901	0.000	0.000	0.000	0.000
174	A	247	GLU	-1	-0.828	-0.910	31.822	9.117	9.117	0.000	0.000	0.000	0.000
175	A	248	ALA	0	0.008	-0.003	28.567	-0.151	-0.151	0.000	0.000	0.000	0.000
176	A	249	LYS	1	0.902	0.952	30.548	-8.983	-8.983	0.000	0.000	0.000	0.000
177	A	250	ALA	0	-0.033	-0.015	32.408	-0.190	-0.190	0.000	0.000	0.000	0.000
178	A	251	VAL	0	-0.040	-0.013	32.171	-0.189	-0.189	0.000	0.000	0.000	0.000
179	A	252	GLY	0	0.027	0.018	33.337	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	253	LEU	0	-0.043	-0.007	26.571	0.196	0.196	0.000	0.000	0.000	0.000
181	A	254	ILE	0	-0.053	-0.018	26.319	0.424	0.424	0.000	0.000	0.000	0.000
182	A	255	SER	0	0.029	0.003	28.816	-0.259	-0.259	0.000	0.000	0.000	0.000
183	A	256	HIS	0	-0.015	-0.014	29.145	-0.327	-0.327	0.000	0.000	0.000	0.000
184	A	257	VAL	0	0.001	0.006	28.821	0.357	0.357	0.000	0.000	0.000	0.000
185	A	258	LEU	0	-0.034	-0.003	26.477	-0.256	-0.256	0.000	0.000	0.000	0.000
186	A	259	GLU	-1	-0.905	-0.949	29.543	9.505	9.505	0.000	0.000	0.000	0.000
187	A	260	GLN	0	-0.039	-0.019	23.256	0.068	0.068	0.000	0.000	0.000	0.000
188	A	261	ASN	0	0.016	0.003	24.925	-0.124	-0.124	0.000	0.000	0.000	0.000
189	A	262	GLN	0	-0.013	-0.035	26.449	0.369	0.369	0.000	0.000	0.000	0.000
190	A	263	GLU	-1	-0.935	-0.965	20.169	15.311	15.311	0.000	0.000	0.000	0.000
191	A	264	GLY	0	-0.025	0.006	21.378	0.655	0.655	0.000	0.000	0.000	0.000
192	A	265	ASP	-1	-0.799	-0.886	20.635	13.958	13.958	0.000	0.000	0.000	0.000
193	A	266	ALA	0	0.036	0.006	21.903	-0.183	-0.183	0.000	0.000	0.000	0.000
194	A	267	ALA	0	-0.031	-0.042	22.172	-0.336	-0.336	0.000	0.000	0.000	0.000
195	A	268	TYR	0	0.004	-0.022	18.937	0.072	0.072	0.000	0.000	0.000	0.000
196	A	269	ARG	1	0.837	0.905	21.725	-13.293	-13.293	0.000	0.000	0.000	0.000
197	A	270	LYS	1	0.985	1.007	24.800	-10.054	-10.054	0.000	0.000	0.000	0.000
198	A	271	ALA	0	0.013	0.001	22.511	-0.235	-0.235	0.000	0.000	0.000	0.000
199	A	272	LEU	0	-0.055	-0.036	21.101	-0.147	-0.147	0.000	0.000	0.000	0.000
200	A	273	ASP	-1	-0.915	-0.965	24.494	9.616	9.616	0.000	0.000	0.000	0.000
201	A	274	LEU	0	0.008	0.000	27.180	-0.225	-0.225	0.000	0.000	0.000	0.000
202	A	275	ALA	0	-0.001	-0.010	24.361	-0.159	-0.159	0.000	0.000	0.000	0.000
203	A	276	ARG	1	0.902	0.959	26.391	-10.959	-10.959	0.000	0.000	0.000	0.000
204	A	277	GLU	-1	-0.926	-0.955	28.554	8.861	8.861	0.000	0.000	0.000	0.000
205	A	278	PHE	0	-0.044	-0.046	26.848	-0.236	-0.236	0.000	0.000	0.000	0.000
206	A	279	LEU	0	-0.051	-0.020	25.701	-0.138	-0.138	0.000	0.000	0.000	0.000
207	A	280	PRO	0	-0.027	-0.004	29.339	-0.061	-0.061	0.000	0.000	0.000	0.000
208	A	281	GLN	0	0.006	0.019	32.085	-0.545	-0.545	0.000	0.000	0.000	0.000
209	A	282	GLY	0	-0.004	-0.005	32.180	0.163	0.163	0.000	0.000	0.000	0.000
210	A	283	PRO	0	-0.012	0.000	28.779	0.077	0.077	0.000	0.000	0.000	0.000
211	A	284	VAL	0	0.038	0.013	29.992	0.193	0.193	0.000	0.000	0.000	0.000
212	A	285	ALA	0	0.032	0.010	32.023	0.016	0.016	0.000	0.000	0.000	0.000
213	A	286	MET	0	-0.008	-0.003	29.388	-0.096	-0.096	0.000	0.000	0.000	0.000
214	A	287	ARG	1	0.891	0.958	23.157	-11.202	-11.202	0.000	0.000	0.000	0.000
215	A	288	VAL	0	0.024	0.011	29.302	0.088	0.088	0.000	0.000	0.000	0.000
216	A	289	ALA	0	0.023	0.024	32.424	-0.142	-0.142	0.000	0.000	0.000	0.000
217	A	290	LYS	1	0.825	0.916	23.805	-11.750	-11.750	0.000	0.000	0.000	0.000
218	A	291	LEU	0	-0.041	-0.022	28.014	0.014	0.014	0.000	0.000	0.000	0.000
219	A	292	ALA	0	0.027	0.007	31.033	-0.080	-0.080	0.000	0.000	0.000	0.000
220	A	293	ILE	0	-0.020	0.000	32.198	-0.137	-0.137	0.000	0.000	0.000	0.000
221	A	294	ASN	0	-0.016	-0.025	26.895	-0.158	-0.158	0.000	0.000	0.000	0.000
222	A	295	GLN	0	-0.045	-0.027	31.152	0.238	0.238	0.000	0.000	0.000	0.000
223	A	296	GLY	0	0.034	0.018	33.115	-0.129	-0.129	0.000	0.000	0.000	0.000
224	A	297	MET	0	-0.031	-0.021	33.921	-0.255	-0.255	0.000	0.000	0.000	0.000
225	A	298	GLU	-1	-0.908	-0.937	32.005	9.018	9.018	0.000	0.000	0.000	0.000
226	A	299	VAL	0	-0.044	-0.004	35.405	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	300	ASP	-1	-0.831	-0.877	38.672	6.989	6.989	0.000	0.000	0.000	0.000
228	A	301	LEU	0	0.063	0.006	41.715	0.052	0.052	0.000	0.000	0.000	0.000
229	A	302	VAL	0	0.024	0.016	43.256	0.005	0.005	0.000	0.000	0.000	0.000
230	A	303	THR	0	-0.013	-0.041	39.994	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	304	GLY	0	-0.012	-0.011	39.308	0.121	0.121	0.000	0.000	0.000	0.000
232	A	305	LEU	0	-0.013	-0.006	40.192	0.074	0.074	0.000	0.000	0.000	0.000
233	A	306	ALA	0	0.036	0.025	42.316	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	307	ILE	0	-0.043	-0.024	35.892	0.097	0.097	0.000	0.000	0.000	0.000
235	A	308	GLU	-1	-0.956	-0.977	38.238	7.396	7.396	0.000	0.000	0.000	0.000
236	A	309	GLU	-1	-0.943	-0.962	39.626	6.677	6.677	0.000	0.000	0.000	0.000
237	A	310	ALA	0	0.014	0.001	38.506	0.015	0.015	0.000	0.000	0.000	0.000
238	A	311	CYS	0	-0.076	-0.030	34.564	0.140	0.140	0.000	0.000	0.000	0.000
239	A	312	TYR	0	0.037	0.023	36.993	0.015	0.015	0.000	0.000	0.000	0.000
240	A	313	ALA	0	0.034	0.016	39.699	-0.025	-0.025	0.000	0.000	0.000	0.000
241	A	314	GLN	0	-0.047	-0.026	34.092	0.123	0.123	0.000	0.000	0.000	0.000
242	A	315	THR	0	-0.067	-0.049	36.191	0.079	0.079	0.000	0.000	0.000	0.000
243	A	316	ILE	0	-0.002	0.019	38.231	-0.069	-0.069	0.000	0.000	0.000	0.000
244	A	317	PRO	0	-0.009	0.019	39.283	-0.115	-0.115	0.000	0.000	0.000	0.000
245	A	318	THR	0	-0.031	-0.020	36.393	0.125	0.125	0.000	0.000	0.000	0.000
246	A	319	LYS	1	0.946	0.949	37.481	-7.897	-7.897	0.000	0.000	0.000	0.000
247	A	320	ASP	-1	-0.730	-0.895	34.385	8.380	8.380	0.000	0.000	0.000	0.000
248	A	321	ARG	1	0.928	0.981	38.065	-6.912	-6.912	0.000	0.000	0.000	0.000
249	A	322	LEU	0	0.003	-0.014	40.696	-0.141	-0.141	0.000	0.000	0.000	0.000
250	A	323	GLU	-1	-0.809	-0.907	38.731	7.224	7.224	0.000	0.000	0.000	0.000
251	A	324	GLY	0	0.025	0.013	41.102	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	325	LEU	0	-0.032	-0.023	41.673	-0.111	-0.111	0.000	0.000	0.000	0.000
253	A	326	LEU	0	-0.043	-0.026	44.524	-0.162	-0.162	0.000	0.000	0.000	0.000
254	A	327	ALA	0	0.026	0.017	42.151	-0.061	-0.061	0.000	0.000	0.000	0.000
255	A	328	PHE	0	0.010	0.010	41.656	-0.066	-0.066	0.000	0.000	0.000	0.000
256	A	329	LYS	1	0.907	0.965	46.367	-6.145	-6.145	0.000	0.000	0.000	0.000
257	A	330	GLU	-1	-0.919	-0.974	46.353	6.351	6.351	0.000	0.000	0.000	0.000
258	A	331	LYS	1	0.879	0.952	47.455	-6.035	-6.035	0.000	0.000	0.000	0.000
259	A	332	ARG	1	0.825	0.926	40.969	-7.054	-7.054	0.000	0.000	0.000	0.000
260	A	333	PRO	0	0.010	-0.006	39.186	0.028	0.028	0.000	0.000	0.000	0.000
261	A	334	PRO	0	0.023	0.019	38.165	0.034	0.034	0.000	0.000	0.000	0.000
262	A	335	ARG	1	0.872	0.940	36.030	-7.566	-7.566	0.000	0.000	0.000	0.000
263	A	336	TYR	0	-0.005	0.000	33.777	0.002	0.002	0.000	0.000	0.000	0.000
264	A	337	LYS	1	0.926	0.949	31.998	-7.897	-7.897	0.000	0.000	0.000	0.000
265	A	338	GLY	0	-0.021	-0.012	30.601	0.287	0.287	0.000	0.000	0.000	0.000
266	A	339	GLU	-1	-0.941	-0.946	31.681	8.474	8.474	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:GLU)