FMO DATABASE

FMODB ID: 1NK7Z

Calculation Name: 3GNL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GNL

Chain ID: A

ChEMBL ID:

UniProt ID:

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	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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2818242.649447
FMO2-HF: Nuclear repulsion	2727493.084781
FMO2-HF: Total energy	-90749.564666
FMO2-MP2: Total energy	-91018.45511

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:9:GLU)

Summations of interaction energy for fragment #1(A:9: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.
-153.335	-159.231	40.644	-19.104	-15.645	0.208

Interaction energy analysis for fragmet #1(A:9:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.815 / q_NPA : -0.890

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	11	GLN	0	-0.021	-0.013	3.786	1.006	2.560	-0.005	-0.661	-0.889	0.002
4	A	12	LEU	0	0.006	0.016	6.016	-0.731	-0.731	0.000	0.000	0.000	0.000
5	A	13	SER	0	-0.018	-0.030	7.741	-1.550	-1.550	0.000	0.000	0.000	0.000
6	A	14	LYS	1	0.873	0.900	11.392	-19.944	-19.944	0.000	0.000	0.000	0.000
7	A	15	ARG	1	0.860	0.940	13.897	-18.895	-18.895	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.038	-0.021	10.072	-0.367	-0.367	0.000	0.000	0.000	0.000
9	A	17	GLU	-1	-0.835	-0.897	10.754	22.213	22.213	0.000	0.000	0.000	0.000
10	A	18	LYS	1	0.885	0.943	11.589	-16.044	-16.044	0.000	0.000	0.000	0.000
11	A	19	VAL	0	0.004	0.014	13.903	-0.589	-0.589	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.042	0.009	10.650	-0.508	-0.508	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.053	-0.029	12.598	-0.595	-0.595	0.000	0.000	0.000	0.000
14	A	22	TYR	0	0.000	-0.008	14.886	-0.912	-0.912	0.000	0.000	0.000	0.000
15	A	23	ILE	0	-0.034	0.003	12.514	-0.983	-0.983	0.000	0.000	0.000	0.000
16	A	24	THR	0	-0.010	-0.024	14.640	0.584	0.584	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.898	0.951	16.743	-14.375	-14.375	0.000	0.000	0.000	0.000
18	A	26	ASN	0	0.037	0.019	14.775	0.443	0.443	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.726	-0.816	15.559	16.835	16.835	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.880	0.946	15.028	-15.312	-15.312	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.018	0.001	11.327	-1.173	-1.173	0.000	0.000	0.000	0.000
22	A	30	ALA	0	0.008	-0.002	15.463	0.516	0.516	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.807	-0.873	12.541	22.760	22.760	0.000	0.000	0.000	0.000
24	A	32	ILE	0	-0.003	-0.012	15.272	0.263	0.263	0.000	0.000	0.000	0.000
25	A	33	GLY	0	-0.021	-0.018	17.771	-0.377	-0.377	0.000	0.000	0.000	0.000
26	A	34	SER	0	-0.057	-0.040	11.959	1.074	1.074	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.783	-0.878	11.527	22.137	22.137	0.000	0.000	0.000	0.000
28	A	36	HIS	0	-0.039	-0.045	8.764	1.301	1.301	0.000	0.000	0.000	0.000
29	A	37	ALA	0	0.034	0.011	8.299	3.031	3.031	0.000	0.000	0.000	0.000
30	A	38	TYR	0	-0.031	-0.023	4.708	3.823	3.911	-0.001	-0.005	-0.082	0.000
31	A	39	LEU	0	-0.001	0.006	5.691	5.265	5.265	0.000	0.000	0.000	0.000
32	A	40	PRO	0	0.005	-0.004	7.913	1.428	1.428	0.000	0.000	0.000	0.000
33	A	41	CYS	0	-0.013	0.003	2.984	-6.130	-4.741	0.168	-0.754	-0.803	0.008
34	A	42	PHE	0	0.021	0.007	4.268	4.412	4.800	0.002	-0.072	-0.318	0.000
35	A	43	ALA	0	0.015	-0.003	5.082	-2.212	-2.206	-0.001	-0.002	-0.003	0.000
36	A	44	VAL	0	0.000	0.009	6.924	-2.474	-2.474	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.781	0.891	1.787	-145.540	-150.332	22.593	-9.817	-7.984	0.129
38	A	46	ASN	0	-0.035	0.004	5.792	-5.728	-5.735	-0.001	0.000	0.008	0.000
39	A	47	GLN	0	-0.010	-0.005	8.360	-4.027	-4.027	0.000	0.000	0.000	0.000
40	A	48	THR	0	-0.045	-0.023	10.519	-2.660	-2.660	0.000	0.000	0.000	0.000
41	A	49	ALA	0	-0.053	-0.030	10.722	-2.109	-2.109	0.000	0.000	0.000	0.000
42	A	50	SER	0	-0.005	-0.004	11.310	1.703	1.703	0.000	0.000	0.000	0.000
43	A	51	PHE	0	-0.037	-0.018	12.959	0.121	0.121	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.011	0.010	10.934	-0.372	-0.372	0.000	0.000	0.000	0.000
45	A	53	ILE	0	-0.004	0.015	12.965	0.177	0.177	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.015	0.002	11.787	0.210	0.210	0.000	0.000	0.000	0.000
47	A	55	GLY	0	-0.001	-0.001	13.938	-0.626	-0.626	0.000	0.000	0.000	0.000
48	A	56	GLH	0	-0.075	-0.077	14.128	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	57	VAL	0	0.063	0.039	18.558	-0.516	-0.516	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.001	-0.006	20.762	-0.590	-0.590	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.781	-0.904	19.839	15.169	15.169	0.000	0.000	0.000	0.000
52	A	60	GLY	0	0.003	0.026	18.511	0.727	0.727	0.000	0.000	0.000	0.000
53	A	61	PRO	0	0.081	0.020	15.327	0.947	0.947	0.000	0.000	0.000	0.000
54	A	62	PHE	0	0.008	0.016	14.716	1.457	1.457	0.000	0.000	0.000	0.000
55	A	63	GLN	0	-0.026	-0.037	15.027	1.717	1.717	0.000	0.000	0.000	0.000
56	A	64	SER	0	-0.014	-0.009	11.918	1.178	1.178	0.000	0.000	0.000	0.000
57	A	65	ALA	0	0.037	0.032	10.474	2.721	2.721	0.000	0.000	0.000	0.000
58	A	66	GLN	0	0.015	0.002	10.213	3.070	3.070	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.873	0.935	10.633	-20.552	-20.552	0.000	0.000	0.000	0.000
60	A	68	GLN	0	0.052	0.049	3.223	-7.421	-6.564	0.041	-0.426	-0.472	0.001
61	A	69	VAL	0	0.042	0.015	5.557	8.840	8.928	-0.001	0.000	-0.087	0.000
62	A	70	ARG	1	0.843	0.909	6.989	-21.914	-21.914	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.037	-0.010	5.558	-2.716	-2.716	0.000	0.000	0.000	0.000
64	A	72	SER	0	-0.047	-0.035	1.653	-18.793	-24.726	17.842	-7.256	-4.653	0.066
65	A	73	GLY	0	-0.005	-0.001	3.736	-1.307	-0.990	0.008	-0.099	-0.226	0.002
66	A	74	LEU	0	0.012	-0.005	4.515	-2.316	-2.167	-0.001	-0.012	-0.136	0.000
67	A	75	THR	0	-0.010	-0.021	8.027	-2.536	-2.536	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.972	-0.974	11.193	20.608	20.608	0.000	0.000	0.000	0.000
69	A	77	GLN	0	-0.059	-0.036	9.977	0.155	0.155	0.000	0.000	0.000	0.000
70	A	78	ILE	0	-0.016	-0.006	7.246	-0.458	-0.458	0.000	0.000	0.000	0.000
71	A	79	ASP	-1	-0.806	-0.869	11.549	19.217	19.217	0.000	0.000	0.000	0.000
72	A	80	VAL	0	-0.045	-0.032	12.160	0.000	0.000	0.000	0.000	0.000	0.000
73	A	81	ARG	1	0.699	0.801	14.912	-17.930	-17.930	0.000	0.000	0.000	0.000
74	A	82	LYS	1	0.840	0.915	18.501	-14.134	-14.134	0.000	0.000	0.000	0.000
75	A	83	GLY	0	0.010	-0.016	21.093	-0.600	-0.600	0.000	0.000	0.000	0.000
76	A	84	ASN	0	0.010	0.004	22.701	0.764	0.764	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.065	0.031	23.553	-0.284	-0.284	0.000	0.000	0.000	0.000
78	A	86	LEU	0	0.035	0.007	22.621	0.665	0.665	0.000	0.000	0.000	0.000
79	A	87	ALA	0	-0.020	-0.002	24.179	-0.077	-0.077	0.000	0.000	0.000	0.000
80	A	88	VAL	0	-0.035	-0.002	19.358	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	89	ILE	0	0.028	0.028	20.591	0.635	0.635	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.844	-0.932	22.660	11.028	11.028	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.919	0.954	24.361	-10.479	-10.479	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.945	0.971	24.580	-12.775	-12.775	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.781	-0.846	20.399	15.368	15.368	0.000	0.000	0.000	0.000
86	A	94	ALA	0	0.003	0.011	21.012	0.664	0.664	0.000	0.000	0.000	0.000
87	A	95	ILE	0	-0.008	-0.005	17.999	0.431	0.431	0.000	0.000	0.000	0.000
88	A	96	ASP	-1	-0.827	-0.894	19.382	14.677	14.677	0.000	0.000	0.000	0.000
89	A	97	THR	0	-0.048	-0.065	17.532	-1.053	-1.053	0.000	0.000	0.000	0.000
90	A	98	ILE	0	-0.011	0.000	18.243	0.774	0.774	0.000	0.000	0.000	0.000
91	A	99	VAL	0	-0.017	-0.005	14.680	-0.553	-0.553	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.044	0.014	17.714	0.130	0.130	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.019	0.003	15.937	-0.651	-0.651	0.000	0.000	0.000	0.000
94	A	102	GLY	0	-0.001	0.015	18.096	0.207	0.207	0.000	0.000	0.000	0.000
95	A	103	MET	0	0.005	0.016	18.976	-0.566	-0.566	0.000	0.000	0.000	0.000
96	A	104	GLY	0	-0.009	-0.010	22.376	-0.168	-0.168	0.000	0.000	0.000	0.000
97	A	105	GLY	0	0.047	0.018	25.915	0.161	0.161	0.000	0.000	0.000	0.000
98	A	106	THR	0	0.030	0.003	27.527	0.006	0.006	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.006	0.023	24.696	-0.125	-0.125	0.000	0.000	0.000	0.000
100	A	108	ILE	0	0.026	0.006	22.416	0.057	0.057	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.757	0.860	25.873	-9.096	-9.096	0.000	0.000	0.000	0.000
102	A	110	THR	0	-0.009	-0.014	29.264	-0.201	-0.201	0.000	0.000	0.000	0.000
103	A	111	ILE	0	-0.021	-0.007	23.560	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	112	LEU	0	-0.032	-0.022	25.015	0.111	0.111	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.861	-0.922	28.151	9.323	9.323	0.000	0.000	0.000	0.000
106	A	114	GLU	-1	-0.940	-0.976	30.185	10.193	10.193	0.000	0.000	0.000	0.000
107	A	115	GLY	0	-0.038	-0.018	27.870	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.076	0.038	28.449	0.275	0.275	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.012	-0.014	30.498	0.052	0.052	0.000	0.000	0.000	0.000
110	A	118	LYS	1	0.727	0.841	25.555	-12.019	-12.019	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.045	0.034	25.708	0.509	0.509	0.000	0.000	0.000	0.000
112	A	120	ALA	0	-0.052	-0.025	27.469	-0.076	-0.076	0.000	0.000	0.000	0.000
113	A	121	GLY	0	-0.019	-0.012	27.161	0.317	0.317	0.000	0.000	0.000	0.000
114	A	122	VAL	0	-0.011	0.024	22.612	0.281	0.281	0.000	0.000	0.000	0.000
115	A	123	THR	0	-0.060	-0.042	23.521	-0.447	-0.447	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.769	0.859	18.562	-16.453	-16.453	0.000	0.000	0.000	0.000
117	A	125	LEU	0	-0.007	0.019	21.707	0.478	0.478	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.015	-0.004	16.975	-0.398	-0.398	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.006	0.003	19.447	0.525	0.525	0.000	0.000	0.000	0.000
120	A	128	GLN	0	0.000	-0.015	18.053	0.644	0.644	0.000	0.000	0.000	0.000
121	A	129	PRO	0	-0.002	0.017	20.615	0.258	0.258	0.000	0.000	0.000	0.000
122	A	130	ASN	0	-0.005	-0.014	20.620	0.224	0.224	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.022	0.006	23.869	-0.337	-0.337	0.000	0.000	0.000	0.000
124	A	132	ALA	0	0.003	-0.005	27.698	0.168	0.168	0.000	0.000	0.000	0.000
125	A	133	ALA	0	0.118	0.053	27.242	0.020	0.020	0.000	0.000	0.000	0.000
126	A	134	TRP	0	0.051	0.019	28.545	0.081	0.081	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.017	0.009	30.615	-0.123	-0.123	0.000	0.000	0.000	0.000
128	A	136	LEU	0	0.029	0.006	25.487	-0.084	-0.084	0.000	0.000	0.000	0.000
129	A	137	ARG	1	0.769	0.897	27.997	-10.411	-10.411	0.000	0.000	0.000	0.000
130	A	138	GLU	-1	-0.830	-0.902	31.632	8.332	8.332	0.000	0.000	0.000	0.000
131	A	139	TRP	0	-0.001	0.009	28.698	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	140	SER	0	-0.015	-0.028	30.425	-0.126	-0.126	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.858	-0.929	32.199	8.068	8.068	0.000	0.000	0.000	0.000
134	A	142	GLN	0	-0.034	-0.027	35.908	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.061	-0.032	32.931	-0.186	-0.186	0.000	0.000	0.000	0.000
136	A	144	ASN	0	0.000	0.013	34.177	0.062	0.062	0.000	0.000	0.000	0.000
137	A	145	TRP	0	0.046	0.022	25.825	0.354	0.354	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.003	0.017	30.957	-0.141	-0.141	0.000	0.000	0.000	0.000
139	A	147	ILE	0	0.012	0.002	27.363	0.434	0.434	0.000	0.000	0.000	0.000
140	A	148	THR	0	-0.032	-0.024	25.904	-0.191	-0.191	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.034	-0.034	23.575	0.093	0.093	0.000	0.000	0.000	0.000
142	A	150	GLU	-1	-0.751	-0.873	24.083	10.761	10.761	0.000	0.000	0.000	0.000
143	A	151	ALA	0	-0.018	0.001	21.046	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	152	ILE	0	0.008	0.009	23.155	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.002	0.012	17.896	0.013	0.013	0.000	0.000	0.000	0.000
146	A	154	ARG	1	0.913	0.945	21.897	-11.049	-11.049	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.741	-0.842	15.017	18.463	18.463	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.791	-0.900	18.101	15.243	15.243	0.000	0.000	0.000	0.000
149	A	157	ASN	0	-0.061	-0.035	21.046	-0.363	-0.363	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.854	0.937	19.550	-14.626	-14.626	0.000	0.000	0.000	0.000
151	A	159	VAL	0	-0.024	-0.025	22.738	0.339	0.339	0.000	0.000	0.000	0.000
152	A	160	TYR	0	-0.005	-0.001	18.975	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.845	-0.923	22.360	10.808	10.808	0.000	0.000	0.000	0.000
154	A	162	ILE	0	-0.021	-0.020	17.688	0.436	0.436	0.000	0.000	0.000	0.000
155	A	163	MET	0	-0.018	-0.001	21.676	-0.587	-0.587	0.000	0.000	0.000	0.000
156	A	164	VAL	0	0.000	0.001	20.832	0.535	0.535	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.005	-0.012	23.418	-0.607	-0.607	0.000	0.000	0.000	0.000
158	A	166	ALA	0	0.018	0.007	25.083	0.554	0.554	0.000	0.000	0.000	0.000
159	A	167	PRO	0	0.003	0.011	27.262	-0.369	-0.369	0.000	0.000	0.000	0.000
160	A	168	SER	0	-0.049	-0.033	30.462	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.948	-0.974	33.828	8.304	8.304	0.000	0.000	0.000	0.000
162	A	170	LYS	1	0.901	0.959	36.952	-8.155	-8.155	0.000	0.000	0.000	0.000
163	A	171	PRO	0	0.017	0.001	37.660	0.202	0.202	0.000	0.000	0.000	0.000
164	A	172	VAL	0	-0.032	0.005	34.144	0.009	0.009	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.028	-0.019	37.407	-0.138	-0.138	0.000	0.000	0.000	0.000
166	A	174	TRP	0	-0.037	-0.017	32.256	0.017	0.017	0.000	0.000	0.000	0.000
167	A	175	THR	0	0.040	0.025	38.215	-0.205	-0.205	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.921	0.939	38.370	-6.879	-6.879	0.000	0.000	0.000	0.000
169	A	177	GLN	0	0.006	-0.018	38.018	0.231	0.231	0.000	0.000	0.000	0.000
170	A	178	GLU	-1	-0.851	-0.932	35.054	8.772	8.772	0.000	0.000	0.000	0.000
171	A	179	ILE	0	0.025	0.011	33.631	0.356	0.356	0.000	0.000	0.000	0.000
172	A	180	PHE	0	-0.082	-0.043	33.298	0.271	0.271	0.000	0.000	0.000	0.000
173	A	181	PHE	0	-0.033	-0.034	32.588	0.172	0.172	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.066	0.035	30.218	0.316	0.316	0.000	0.000	0.000	0.000
175	A	183	PRO	0	0.000	0.005	30.676	-0.170	-0.170	0.000	0.000	0.000	0.000
176	A	184	CYS	0	-0.059	-0.028	28.091	-0.262	-0.262	0.000	0.000	0.000	0.000
177	A	185	LEU	0	0.009	0.009	25.874	-0.058	-0.058	0.000	0.000	0.000	0.000
178	A	186	LEU	0	-0.031	-0.012	29.813	-0.182	-0.182	0.000	0.000	0.000	0.000
179	A	187	LYS	1	0.851	0.923	32.775	-9.217	-9.217	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.893	-0.916	26.610	10.944	10.944	0.000	0.000	0.000	0.000
181	A	189	GLN	0	-0.060	-0.027	31.397	-0.129	-0.129	0.000	0.000	0.000	0.000
182	A	190	SER	0	0.015	-0.005	27.912	-0.117	-0.117	0.000	0.000	0.000	0.000
183	A	191	ALA	0	0.035	0.000	29.513	-0.181	-0.181	0.000	0.000	0.000	0.000
184	A	192	ILE	0	-0.032	-0.009	24.232	-0.203	-0.203	0.000	0.000	0.000	0.000
185	A	193	PHE	0	0.047	0.035	28.426	-0.117	-0.117	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.904	0.950	30.188	-8.308	-8.308	0.000	0.000	0.000	0.000
187	A	195	SER	0	-0.036	-0.030	30.726	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	196	LYS	1	0.834	0.913	28.346	-10.271	-10.271	0.000	0.000	0.000	0.000
189	A	197	TRP	0	0.052	0.011	30.982	-0.233	-0.233	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.862	0.923	34.510	-7.632	-7.632	0.000	0.000	0.000	0.000
191	A	199	HIS	0	-0.066	-0.031	33.597	-0.260	-0.260	0.000	0.000	0.000	0.000
192	A	200	GLU	-1	-0.817	-0.895	31.737	9.250	9.250	0.000	0.000	0.000	0.000
193	A	201	ALA	0	0.025	0.010	36.121	-0.190	-0.190	0.000	0.000	0.000	0.000
194	A	202	ASN	0	0.012	0.008	39.056	-0.300	-0.300	0.000	0.000	0.000	0.000
195	A	203	THR	0	-0.005	0.003	37.329	-0.193	-0.193	0.000	0.000	0.000	0.000
196	A	204	TRP	0	0.007	-0.013	36.111	-0.153	-0.153	0.000	0.000	0.000	0.000
197	A	205	GLN	0	0.067	0.036	41.744	-0.091	-0.091	0.000	0.000	0.000	0.000
198	A	206	ASN	0	0.025	0.009	42.128	-0.277	-0.277	0.000	0.000	0.000	0.000
199	A	207	ILE	0	-0.049	-0.013	40.385	-0.135	-0.135	0.000	0.000	0.000	0.000
200	A	208	ILE	0	0.040	0.016	44.818	-0.121	-0.121	0.000	0.000	0.000	0.000
201	A	209	GLN	0	-0.022	0.008	47.749	-0.110	-0.110	0.000	0.000	0.000	0.000
202	A	210	THR	0	-0.021	-0.025	46.715	-0.115	-0.115	0.000	0.000	0.000	0.000
203	A	211	ILE	0	-0.034	-0.015	46.379	-0.093	-0.093	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.019	-0.019	50.260	-0.139	-0.139	0.000	0.000	0.000	0.000
205	A	213	ASN	0	-0.062	-0.034	52.642	-0.065	-0.065	0.000	0.000	0.000	0.000
206	A	214	ASN	0	-0.072	-0.026	51.344	-0.113	-0.113	0.000	0.000	0.000	0.000
207	A	215	GLN	0	0.006	0.030	54.720	0.002	0.002	0.000	0.000	0.000	0.000
208	A	216	PRO	0	-0.010	-0.014	57.703	-0.046	-0.046	0.000	0.000	0.000	0.000
209	A	217	VAL	0	0.017	0.005	52.823	0.081	0.081	0.000	0.000	0.000	0.000
210	A	218	SER	0	-0.023	-0.034	52.750	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	219	THR	0	0.072	0.017	53.989	0.027	0.027	0.000	0.000	0.000	0.000
212	A	220	GLU	-1	-0.849	-0.904	49.535	6.045	6.045	0.000	0.000	0.000	0.000
213	A	221	ASN	0	-0.027	-0.032	48.681	0.259	0.259	0.000	0.000	0.000	0.000
214	A	222	GLN	0	0.055	0.030	50.043	0.117	0.117	0.000	0.000	0.000	0.000
215	A	223	ALA	0	-0.058	-0.020	49.364	0.029	0.029	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.972	0.990	42.823	-7.036	-7.036	0.000	0.000	0.000	0.000
217	A	225	ILE	0	0.014	0.005	46.030	0.161	0.161	0.000	0.000	0.000	0.000
218	A	226	ARG	1	1.009	1.020	47.754	-6.012	-6.012	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.861	-0.910	41.765	7.670	7.670	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.029	-0.020	41.772	0.165	0.165	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.885	-0.953	43.962	6.291	6.291	0.000	0.000	0.000	0.000
222	A	230	HIS	0	0.016	0.027	43.008	0.002	0.002	0.000	0.000	0.000	0.000
223	A	231	LYS	1	0.801	0.883	38.573	-7.745	-7.745	0.000	0.000	0.000	0.000
224	A	232	ILE	0	0.009	-0.004	40.889	0.151	0.151	0.000	0.000	0.000	0.000
225	A	233	ALA	0	0.023	0.022	42.738	0.035	0.035	0.000	0.000	0.000	0.000
226	A	234	LEU	0	-0.036	-0.019	39.726	0.019	0.019	0.000	0.000	0.000	0.000
227	A	235	VAL	0	0.007	-0.003	37.251	0.125	0.125	0.000	0.000	0.000	0.000
228	A	236	GLU	-1	-0.862	-0.918	39.703	6.929	6.929	0.000	0.000	0.000	0.000
229	A	237	ASP	-1	-0.868	-0.918	42.512	7.139	7.139	0.000	0.000	0.000	0.000
230	A	238	VAL	0	-0.032	-0.030	36.684	0.014	0.014	0.000	0.000	0.000	0.000
231	A	239	LEU	0	-0.066	-0.023	36.124	0.142	0.142	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.836	0.920	39.535	-7.147	-7.147	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.902	-0.937	40.175	7.542	7.542	0.000	0.000	0.000	0.000
234	A	242	GLY	0	-0.010	0.005	43.783	0.059	0.059	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLU)