FMO DATABASE

FMODB ID: MNLKZ

Calculation Name: 3MGG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MGG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PVL4

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	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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3122954.940719
FMO2-HF: Nuclear repulsion	3026038.865543
FMO2-HF: Total energy	-96916.075176
FMO2-MP2: Total energy	-97198.682212

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:21:GLU)

Summations of interaction energy for fragment #1(A:21: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.
-18.689	-12.204	19.364	-11.812	-14.033	0.083

Interaction energy analysis for fragmet #1(A:21:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.789 / q_NPA : -0.885

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	23	LEU	0	0.017	0.000	1.843	-37.897	-36.273	10.736	-5.536	-6.824	0.084
4	A	24	GLU	-1	-0.890	-0.940	1.810	15.731	16.771	8.051	-4.680	-4.411	-0.015
5	A	25	LYS	1	0.959	0.968	3.443	-38.493	-37.741	0.003	-0.327	-0.428	0.001
6	A	26	LEU	0	-0.039	-0.022	5.207	-6.181	-6.024	-0.001	-0.008	-0.148	0.000
7	A	27	LEU	0	-0.016	-0.019	7.419	-5.451	-5.451	0.000	0.000	0.000	0.000
8	A	28	HIS	0	0.033	0.017	6.610	-5.044	-5.044	0.000	0.000	0.000	0.000
9	A	29	HIS	0	-0.066	-0.020	7.967	-3.676	-3.676	0.000	0.000	0.000	0.000
10	A	30	ASP	-1	-0.742	-0.857	9.062	20.025	20.025	0.000	0.000	0.000	0.000
11	A	31	THR	0	-0.061	-0.013	11.473	-0.819	-0.819	0.000	0.000	0.000	0.000
12	A	32	VAL	0	0.009	0.006	12.801	0.467	0.467	0.000	0.000	0.000	0.000
13	A	33	TYR	0	-0.041	-0.027	14.996	-0.355	-0.355	0.000	0.000	0.000	0.000
14	A	34	PRO	0	-0.036	-0.025	18.494	0.007	0.007	0.000	0.000	0.000	0.000
15	A	35	PRO	0	0.031	0.004	20.895	0.121	0.121	0.000	0.000	0.000	0.000
16	A	36	GLY	0	0.011	0.003	21.961	-0.414	-0.414	0.000	0.000	0.000	0.000
17	A	37	ALA	0	-0.063	-0.008	21.252	-0.288	-0.288	0.000	0.000	0.000	0.000
18	A	38	LYS	1	0.963	0.979	22.274	-9.471	-9.471	0.000	0.000	0.000	0.000
19	A	39	VAL	0	0.011	-0.005	18.159	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	40	LEU	0	-0.008	0.014	21.397	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	41	GLU	-1	-0.814	-0.882	15.430	18.187	18.187	0.000	0.000	0.000	0.000
22	A	42	ALA	0	-0.033	-0.034	19.355	-0.297	-0.297	0.000	0.000	0.000	0.000
23	A	43	GLY	0	0.052	0.015	19.713	-0.623	-0.623	0.000	0.000	0.000	0.000
24	A	44	CYS	0	-0.049	0.006	17.066	0.453	0.453	0.000	0.000	0.000	0.000
25	A	45	GLY	0	0.045	0.041	16.496	1.089	1.089	0.000	0.000	0.000	0.000
26	A	46	ILE	0	-0.015	-0.021	14.183	-0.598	-0.598	0.000	0.000	0.000	0.000
27	A	47	GLY	0	0.037	0.005	15.131	0.150	0.150	0.000	0.000	0.000	0.000
28	A	48	ALA	0	-0.065	-0.031	10.173	0.584	0.584	0.000	0.000	0.000	0.000
29	A	49	GLN	0	0.047	0.001	8.882	0.283	0.283	0.000	0.000	0.000	0.000
30	A	50	THR	0	0.020	-0.003	11.195	-0.167	-0.167	0.000	0.000	0.000	0.000
31	A	51	VAL	0	-0.010	-0.012	9.243	-0.713	-0.713	0.000	0.000	0.000	0.000
32	A	52	ILE	0	-0.014	0.002	5.936	-0.510	-0.510	0.000	0.000	0.000	0.000
33	A	53	LEU	0	0.002	0.005	8.640	-0.821	-0.821	0.000	0.000	0.000	0.000
34	A	54	ALA	0	0.017	-0.013	11.816	-0.905	-0.905	0.000	0.000	0.000	0.000
35	A	55	LYS	1	0.852	0.923	8.470	-23.036	-23.036	0.000	0.000	0.000	0.000
36	A	56	ASN	0	-0.005	0.004	7.946	-0.469	-0.469	0.000	0.000	0.000	0.000
37	A	57	ASN	0	-0.066	-0.014	11.342	-1.643	-1.643	0.000	0.000	0.000	0.000
38	A	58	PRO	0	0.019	0.005	14.281	-0.506	-0.506	0.000	0.000	0.000	0.000
39	A	59	ASP	-1	-0.883	-0.938	16.676	11.920	11.920	0.000	0.000	0.000	0.000
40	A	60	ALA	0	-0.047	0.003	18.141	-0.505	-0.505	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.945	-0.981	20.052	10.557	10.557	0.000	0.000	0.000	0.000
42	A	62	ILE	0	0.002	0.000	16.072	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	63	THR	0	-0.037	-0.008	20.356	-0.453	-0.453	0.000	0.000	0.000	0.000
44	A	64	SER	0	-0.011	-0.026	17.868	0.093	0.093	0.000	0.000	0.000	0.000
45	A	65	ILE	0	-0.027	-0.007	20.817	-0.525	-0.525	0.000	0.000	0.000	0.000
46	A	66	ASP	-1	-0.767	-0.910	21.248	14.829	14.829	0.000	0.000	0.000	0.000
47	A	67	ILE	0	0.007	0.010	23.586	-0.563	-0.563	0.000	0.000	0.000	0.000
48	A	68	SER	0	0.006	-0.002	24.227	-0.644	-0.644	0.000	0.000	0.000	0.000
49	A	69	PRO	0	0.053	0.011	24.729	0.406	0.406	0.000	0.000	0.000	0.000
50	A	70	GLU	-1	-0.908	-0.950	24.891	11.798	11.798	0.000	0.000	0.000	0.000
51	A	71	SER	0	-0.071	-0.040	20.584	0.443	0.443	0.000	0.000	0.000	0.000
52	A	72	LEU	0	0.024	0.008	20.550	0.585	0.585	0.000	0.000	0.000	0.000
53	A	73	GLU	-1	-0.936	-0.954	21.948	12.158	12.158	0.000	0.000	0.000	0.000
54	A	74	LYS	1	0.963	0.979	18.822	-13.609	-13.609	0.000	0.000	0.000	0.000
55	A	75	ALA	0	-0.008	0.010	17.155	0.778	0.778	0.000	0.000	0.000	0.000
56	A	76	ARG	1	0.926	0.975	17.516	-12.199	-12.199	0.000	0.000	0.000	0.000
57	A	77	GLU	-1	-0.914	-0.961	19.206	13.845	13.845	0.000	0.000	0.000	0.000
58	A	78	ASN	0	-0.059	-0.026	12.036	0.542	0.542	0.000	0.000	0.000	0.000
59	A	79	THR	0	0.047	0.007	14.530	0.590	0.590	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.948	-0.966	15.987	12.912	12.912	0.000	0.000	0.000	0.000
61	A	81	LYS	1	0.916	0.971	13.593	-18.529	-18.529	0.000	0.000	0.000	0.000
62	A	82	ASN	0	-0.068	-0.043	10.847	1.311	1.311	0.000	0.000	0.000	0.000
63	A	83	GLY	0	-0.010	0.001	13.972	0.079	0.079	0.000	0.000	0.000	0.000
64	A	84	ILE	0	-0.038	-0.002	12.697	-0.325	-0.325	0.000	0.000	0.000	0.000
65	A	85	LYS	1	0.928	0.950	16.950	-12.260	-12.260	0.000	0.000	0.000	0.000
66	A	86	ASN	0	-0.041	-0.016	17.016	-0.252	-0.252	0.000	0.000	0.000	0.000
67	A	87	VAL	0	0.034	0.028	16.700	0.070	0.070	0.000	0.000	0.000	0.000
68	A	88	LYS	1	0.890	0.951	20.071	-11.007	-11.007	0.000	0.000	0.000	0.000
69	A	89	PHE	0	0.046	0.015	17.474	0.090	0.090	0.000	0.000	0.000	0.000
70	A	90	LEU	0	-0.033	-0.019	23.223	-0.535	-0.535	0.000	0.000	0.000	0.000
71	A	91	GLN	0	-0.038	-0.014	25.556	0.116	0.116	0.000	0.000	0.000	0.000
72	A	92	ALA	0	-0.006	-0.012	27.244	-0.403	-0.403	0.000	0.000	0.000	0.000
73	A	93	ASN	0	0.024	0.010	27.527	0.528	0.528	0.000	0.000	0.000	0.000
74	A	94	ILE	0	0.083	0.033	23.884	-0.275	-0.275	0.000	0.000	0.000	0.000
75	A	95	PHE	0	-0.013	0.013	28.373	-0.136	-0.136	0.000	0.000	0.000	0.000
76	A	96	SER	0	-0.062	-0.030	31.791	-0.337	-0.337	0.000	0.000	0.000	0.000
77	A	97	LEU	0	-0.025	0.000	27.660	0.010	0.010	0.000	0.000	0.000	0.000
78	A	98	PRO	0	0.001	0.002	30.272	-0.266	-0.266	0.000	0.000	0.000	0.000
79	A	99	PHE	0	-0.020	-0.017	27.240	-0.170	-0.170	0.000	0.000	0.000	0.000
80	A	100	GLU	-1	-0.903	-0.938	32.136	8.350	8.350	0.000	0.000	0.000	0.000
81	A	101	ASP	-1	-0.890	-0.953	32.643	8.950	8.950	0.000	0.000	0.000	0.000
82	A	102	SER	0	-0.127	-0.076	31.669	-0.089	-0.089	0.000	0.000	0.000	0.000
83	A	103	SER	0	0.001	-0.007	30.582	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	104	PHE	0	-0.013	-0.005	25.009	0.120	0.120	0.000	0.000	0.000	0.000
85	A	105	ASP	-1	-0.819	-0.903	24.361	10.419	10.419	0.000	0.000	0.000	0.000
86	A	106	HIS	0	0.021	0.016	21.107	0.194	0.194	0.000	0.000	0.000	0.000
87	A	107	ILE	0	0.000	0.010	21.886	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	108	PHE	0	0.013	-0.004	12.490	0.229	0.229	0.000	0.000	0.000	0.000
89	A	109	VAL	0	0.004	-0.017	18.393	-0.259	-0.259	0.000	0.000	0.000	0.000
90	A	110	CYS	0	-0.039	-0.013	12.933	1.202	1.202	0.000	0.000	0.000	0.000
91	A	111	PHE	0	0.011	0.014	10.463	0.564	0.564	0.000	0.000	0.000	0.000
92	A	112	VAL	0	-0.006	-0.004	16.215	-0.690	-0.690	0.000	0.000	0.000	0.000
93	A	113	LEU	0	-0.045	-0.052	19.795	-0.870	-0.870	0.000	0.000	0.000	0.000
94	A	114	GLU	-1	-0.872	-0.928	16.365	18.498	18.498	0.000	0.000	0.000	0.000
95	A	115	HIS	0	0.009	0.020	18.046	-1.141	-1.141	0.000	0.000	0.000	0.000
96	A	116	LEU	0	-0.062	-0.019	22.914	-0.766	-0.766	0.000	0.000	0.000	0.000
97	A	117	GLN	0	0.027	0.015	26.040	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	118	SER	0	-0.031	-0.031	29.053	-0.362	-0.362	0.000	0.000	0.000	0.000
99	A	119	PRO	0	0.010	0.003	25.540	-0.117	-0.117	0.000	0.000	0.000	0.000
100	A	120	GLU	-1	-0.727	-0.889	27.212	10.580	10.580	0.000	0.000	0.000	0.000
101	A	121	GLU	-1	-0.855	-0.941	29.690	9.311	9.311	0.000	0.000	0.000	0.000
102	A	122	ALA	0	-0.017	0.007	26.589	-0.133	-0.133	0.000	0.000	0.000	0.000
103	A	123	LEU	0	-0.006	-0.003	24.045	0.070	0.070	0.000	0.000	0.000	0.000
104	A	124	LYS	1	0.842	0.932	27.723	-9.528	-9.528	0.000	0.000	0.000	0.000
105	A	125	SER	0	-0.100	-0.075	30.044	-0.340	-0.340	0.000	0.000	0.000	0.000
106	A	126	LEU	0	0.030	0.004	24.078	-0.142	-0.142	0.000	0.000	0.000	0.000
107	A	127	LYS	1	0.865	0.934	28.045	-9.798	-9.798	0.000	0.000	0.000	0.000
108	A	128	LYS	1	0.932	0.977	29.573	-9.070	-9.070	0.000	0.000	0.000	0.000
109	A	129	VAL	0	0.039	0.035	27.849	-0.251	-0.251	0.000	0.000	0.000	0.000
110	A	130	LEU	0	-0.043	0.021	25.474	0.053	0.053	0.000	0.000	0.000	0.000
111	A	131	LYS	1	0.862	0.925	28.621	-10.195	-10.195	0.000	0.000	0.000	0.000
112	A	132	PRO	0	-0.010	-0.010	29.799	0.265	0.265	0.000	0.000	0.000	0.000
113	A	133	GLY	0	-0.009	-0.002	30.196	-0.077	-0.077	0.000	0.000	0.000	0.000
114	A	134	GLY	0	0.013	0.017	26.545	0.232	0.232	0.000	0.000	0.000	0.000
115	A	135	THR	0	-0.070	-0.068	22.111	0.132	0.132	0.000	0.000	0.000	0.000
116	A	136	ILE	0	0.030	0.023	22.132	0.076	0.076	0.000	0.000	0.000	0.000
117	A	137	THR	0	-0.038	-0.027	15.908	0.220	0.220	0.000	0.000	0.000	0.000
118	A	138	VAL	0	-0.009	-0.002	18.619	0.011	0.011	0.000	0.000	0.000	0.000
119	A	139	ILE	0	0.027	0.007	12.181	0.258	0.258	0.000	0.000	0.000	0.000
120	A	140	GLU	-1	-0.736	-0.866	15.758	17.298	17.298	0.000	0.000	0.000	0.000
121	A	141	GLY	0	0.056	0.028	14.418	0.827	0.827	0.000	0.000	0.000	0.000
122	A	142	ASP	-1	-0.734	-0.850	15.023	14.620	14.620	0.000	0.000	0.000	0.000
123	A	143	HIS	0	0.107	0.060	14.553	0.797	0.797	0.000	0.000	0.000	0.000
124	A	144	GLY	0	-0.020	-0.005	17.554	-0.248	-0.248	0.000	0.000	0.000	0.000
125	A	145	SER	0	-0.088	-0.038	16.134	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	146	CYS	0	-0.062	-0.020	15.201	1.012	1.012	0.000	0.000	0.000	0.000
127	A	147	TYR	0	-0.011	0.005	16.330	-1.283	-1.283	0.000	0.000	0.000	0.000
128	A	148	PHE	0	-0.017	-0.017	15.717	1.277	1.277	0.000	0.000	0.000	0.000
129	A	149	HIS	1	0.823	0.928	17.473	-16.632	-16.632	0.000	0.000	0.000	0.000
130	A	150	PRO	0	0.056	-0.003	18.197	0.827	0.827	0.000	0.000	0.000	0.000
131	A	151	GLU	-1	-0.824	-0.898	20.583	14.617	14.617	0.000	0.000	0.000	0.000
132	A	152	GLY	0	-0.011	0.011	21.927	-0.751	-0.751	0.000	0.000	0.000	0.000
133	A	153	LYS	1	0.979	0.962	23.424	-10.548	-10.548	0.000	0.000	0.000	0.000
134	A	154	LYS	1	0.805	0.917	24.920	-11.366	-11.366	0.000	0.000	0.000	0.000
135	A	155	ALA	0	0.036	0.029	19.760	0.130	0.130	0.000	0.000	0.000	0.000
136	A	156	ILE	0	-0.031	-0.017	20.744	0.442	0.442	0.000	0.000	0.000	0.000
137	A	157	GLU	-1	-0.897	-0.944	22.414	11.420	11.420	0.000	0.000	0.000	0.000
138	A	158	ALA	0	0.044	0.020	21.035	-0.115	-0.115	0.000	0.000	0.000	0.000
139	A	159	TRP	0	0.009	0.003	14.066	0.499	0.499	0.000	0.000	0.000	0.000
140	A	160	ASN	0	0.001	-0.020	19.863	0.514	0.514	0.000	0.000	0.000	0.000
141	A	161	CYS	0	-0.073	-0.018	22.871	-0.643	-0.643	0.000	0.000	0.000	0.000
142	A	162	LEU	0	0.044	0.028	16.122	-0.432	-0.432	0.000	0.000	0.000	0.000
143	A	163	ILE	0	-0.041	-0.008	20.382	-0.220	-0.220	0.000	0.000	0.000	0.000
144	A	164	ARG	1	0.920	0.966	22.160	-11.171	-11.171	0.000	0.000	0.000	0.000
145	A	165	VAL	0	-0.001	-0.005	23.341	-0.563	-0.563	0.000	0.000	0.000	0.000
146	A	166	GLN	0	-0.019	-0.018	19.362	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	167	ALA	0	0.003	0.005	23.520	-0.330	-0.330	0.000	0.000	0.000	0.000
148	A	168	TYR	0	-0.064	-0.029	26.402	-0.600	-0.600	0.000	0.000	0.000	0.000
149	A	169	MET	0	-0.062	-0.010	25.402	-0.631	-0.631	0.000	0.000	0.000	0.000
150	A	170	LYS	1	0.889	0.942	27.105	-9.984	-9.984	0.000	0.000	0.000	0.000
151	A	171	GLY	0	0.089	0.068	24.106	-0.042	-0.042	0.000	0.000	0.000	0.000
152	A	172	ASN	0	-0.035	-0.053	23.110	-0.189	-0.189	0.000	0.000	0.000	0.000
153	A	173	SER	0	0.061	0.035	18.777	0.154	0.154	0.000	0.000	0.000	0.000
154	A	174	LEU	0	-0.035	-0.016	19.042	0.936	0.936	0.000	0.000	0.000	0.000
155	A	175	VAL	0	0.015	0.010	20.021	-0.357	-0.357	0.000	0.000	0.000	0.000
156	A	176	GLY	0	0.041	0.031	18.740	-0.297	-0.297	0.000	0.000	0.000	0.000
157	A	177	ARG	1	0.815	0.879	19.678	-14.870	-14.870	0.000	0.000	0.000	0.000
158	A	178	GLN	0	-0.071	-0.036	21.954	-0.598	-0.598	0.000	0.000	0.000	0.000
159	A	179	ILE	0	0.036	0.014	18.948	-0.584	-0.584	0.000	0.000	0.000	0.000
160	A	180	TYR	0	0.014	0.006	23.343	-0.505	-0.505	0.000	0.000	0.000	0.000
161	A	181	PRO	0	-0.001	-0.012	25.752	-0.336	-0.336	0.000	0.000	0.000	0.000
162	A	182	LEU	0	0.067	0.054	24.683	-0.281	-0.281	0.000	0.000	0.000	0.000
163	A	183	LEU	0	-0.001	0.007	23.039	-0.308	-0.308	0.000	0.000	0.000	0.000
164	A	184	GLN	0	-0.030	-0.025	27.560	-0.281	-0.281	0.000	0.000	0.000	0.000
165	A	185	GLU	-1	-0.958	-0.962	30.784	9.905	9.905	0.000	0.000	0.000	0.000
166	A	186	SER	0	-0.029	-0.017	29.062	-0.263	-0.263	0.000	0.000	0.000	0.000
167	A	187	GLY	0	-0.066	-0.038	31.601	-0.159	-0.159	0.000	0.000	0.000	0.000
168	A	188	PHE	0	-0.042	-0.009	27.193	-0.095	-0.095	0.000	0.000	0.000	0.000
169	A	189	GLU	-1	-0.912	-0.966	29.809	9.090	9.090	0.000	0.000	0.000	0.000
170	A	190	LYS	1	0.891	0.927	27.826	-9.545	-9.545	0.000	0.000	0.000	0.000
171	A	191	ILE	0	-0.005	0.019	25.304	0.418	0.418	0.000	0.000	0.000	0.000
172	A	192	ARG	1	0.927	0.975	19.341	-14.859	-14.859	0.000	0.000	0.000	0.000
173	A	193	VAL	0	0.013	-0.002	20.164	0.322	0.322	0.000	0.000	0.000	0.000
174	A	194	GLU	-1	-0.871	-0.896	16.229	18.434	18.434	0.000	0.000	0.000	0.000
175	A	195	PRO	0	0.009	-0.002	16.255	0.608	0.608	0.000	0.000	0.000	0.000
176	A	196	ARG	1	0.738	0.843	10.913	-23.053	-23.053	0.000	0.000	0.000	0.000
177	A	197	MET	0	-0.020	-0.019	11.617	0.619	0.619	0.000	0.000	0.000	0.000
178	A	198	VAL	0	0.012	0.010	6.630	2.348	2.348	0.000	0.000	0.000	0.000
179	A	199	TYR	0	-0.053	-0.039	8.961	-2.354	-2.354	0.000	0.000	0.000	0.000
180	A	200	ILE	0	-0.022	-0.020	7.591	2.653	2.653	0.000	0.000	0.000	0.000
181	A	201	ASP	-1	-0.725	-0.827	10.485	21.277	21.277	0.000	0.000	0.000	0.000
182	A	202	SER	0	0.037	0.002	11.756	2.051	2.051	0.000	0.000	0.000	0.000
183	A	203	SER	0	-0.126	-0.072	13.241	0.138	0.138	0.000	0.000	0.000	0.000
184	A	204	LYS	1	0.867	0.938	7.829	-29.967	-29.967	0.000	0.000	0.000	0.000
185	A	205	PRO	0	0.060	0.019	8.347	3.785	3.785	0.000	0.000	0.000	0.000
186	A	206	GLU	-1	-0.879	-0.944	4.272	40.149	40.266	-0.001	-0.009	-0.106	0.000
187	A	207	LEU	0	-0.028	-0.005	2.786	3.853	5.841	0.563	-1.005	-1.546	0.011
188	A	208	VAL	0	-0.002	0.008	5.402	-1.699	-1.644	-0.001	0.000	-0.053	0.000
189	A	209	ASP	-1	-0.865	-0.942	7.341	33.152	33.152	0.000	0.000	0.000	0.000
190	A	210	GLY	0	0.031	0.015	3.510	-3.426	-2.988	0.016	-0.227	-0.226	0.002
191	A	211	PHE	0	-0.003	-0.008	4.475	-1.889	-1.564	-0.001	-0.020	-0.304	0.000
192	A	212	ILE	0	-0.001	0.000	5.596	-5.583	-5.594	-0.001	0.000	0.013	0.000
193	A	213	LEU	0	0.043	0.011	9.007	-2.530	-2.530	0.000	0.000	0.000	0.000
194	A	214	LYS	1	0.869	0.948	6.754	-36.891	-36.891	0.000	0.000	0.000	0.000
195	A	215	THR	0	-0.043	-0.016	5.844	-0.613	-0.613	0.000	0.000	0.000	0.000
196	A	216	ILE	0	-0.072	-0.040	8.609	-3.661	-3.661	0.000	0.000	0.000	0.000
197	A	217	ILE	0	0.006	0.006	11.188	-2.217	-2.217	0.000	0.000	0.000	0.000
198	A	218	PRO	0	0.043	0.026	11.235	-1.746	-1.746	0.000	0.000	0.000	0.000
199	A	219	MET	0	-0.024	-0.002	11.507	-1.902	-1.902	0.000	0.000	0.000	0.000
200	A	220	VAL	0	-0.030	-0.011	14.531	-1.481	-1.481	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-0.936	-0.986	16.872	16.271	16.271	0.000	0.000	0.000	0.000
202	A	222	GLY	0	0.003	0.015	17.505	-0.916	-0.916	0.000	0.000	0.000	0.000
203	A	223	VAL	0	-0.032	-0.011	18.982	-0.847	-0.847	0.000	0.000	0.000	0.000
204	A	224	LYS	1	0.868	0.947	21.769	-13.162	-13.162	0.000	0.000	0.000	0.000
205	A	225	GLU	-1	-0.888	-0.949	23.693	10.884	10.884	0.000	0.000	0.000	0.000
206	A	226	GLN	0	-0.013	-0.044	25.484	-0.272	-0.272	0.000	0.000	0.000	0.000
207	A	227	SER	0	0.014	-0.017	24.352	-0.438	-0.438	0.000	0.000	0.000	0.000
208	A	228	LEU	0	-0.017	-0.006	27.085	-0.441	-0.441	0.000	0.000	0.000	0.000
209	A	229	LYS	1	0.892	0.952	29.644	-10.744	-10.744	0.000	0.000	0.000	0.000
210	A	230	MET	0	-0.065	-0.020	29.177	-0.217	-0.217	0.000	0.000	0.000	0.000
211	A	231	GLN	0	-0.064	-0.027	31.765	-0.258	-0.258	0.000	0.000	0.000	0.000
212	A	232	ILE	0	-0.066	-0.025	26.560	-0.211	-0.211	0.000	0.000	0.000	0.000
213	A	233	ILE	0	0.015	0.001	25.867	0.104	0.104	0.000	0.000	0.000	0.000
214	A	234	LYS	1	0.943	0.972	29.702	-9.223	-9.223	0.000	0.000	0.000	0.000
215	A	235	GLU	-1	-0.758	-0.881	27.920	11.711	11.711	0.000	0.000	0.000	0.000
216	A	236	GLU	-1	-0.904	-0.951	28.341	10.132	10.132	0.000	0.000	0.000	0.000
217	A	237	GLU	-1	-0.929	-0.974	28.450	10.805	10.805	0.000	0.000	0.000	0.000
218	A	238	TRP	0	0.032	-0.005	20.734	0.230	0.230	0.000	0.000	0.000	0.000
219	A	239	GLU	-1	-0.918	-0.952	23.761	12.069	12.069	0.000	0.000	0.000	0.000
220	A	240	LYS	1	0.970	0.980	23.931	-10.448	-10.448	0.000	0.000	0.000	0.000
221	A	241	GLY	0	0.022	0.005	22.934	0.325	0.325	0.000	0.000	0.000	0.000
222	A	242	ILE	0	0.012	0.004	18.363	0.835	0.835	0.000	0.000	0.000	0.000
223	A	243	GLU	-1	-0.947	-0.966	19.065	13.650	13.650	0.000	0.000	0.000	0.000
224	A	244	GLU	-1	-0.876	-0.966	20.481	13.528	13.528	0.000	0.000	0.000	0.000
225	A	245	LEU	0	-0.007	-0.003	16.051	0.504	0.504	0.000	0.000	0.000	0.000
226	A	246	HIS	0	0.016	0.023	15.786	1.915	1.915	0.000	0.000	0.000	0.000
227	A	247	LYS	1	0.925	0.972	16.575	-13.704	-13.704	0.000	0.000	0.000	0.000
228	A	248	THR	0	-0.100	-0.055	14.708	0.577	0.577	0.000	0.000	0.000	0.000
229	A	249	ALA	0	-0.007	-0.007	12.446	1.234	1.234	0.000	0.000	0.000	0.000
230	A	250	GLU	-1	-0.929	-0.948	13.794	18.382	18.382	0.000	0.000	0.000	0.000
231	A	251	HIS	0	0.002	-0.012	16.851	0.924	0.924	0.000	0.000	0.000	0.000
232	A	252	GLY	0	-0.066	-0.031	18.764	-0.723	-0.723	0.000	0.000	0.000	0.000
233	A	253	GLY	0	-0.027	-0.004	16.996	-0.682	-0.682	0.000	0.000	0.000	0.000
234	A	254	THR	0	-0.046	-0.035	14.530	0.673	0.673	0.000	0.000	0.000	0.000
235	A	255	PHE	0	0.057	0.006	11.425	-0.837	-0.837	0.000	0.000	0.000	0.000
236	A	256	CYS	0	-0.029	-0.007	12.323	1.741	1.741	0.000	0.000	0.000	0.000
237	A	257	TYR	0	0.053	-0.002	10.778	-1.131	-1.131	0.000	0.000	0.000	0.000
238	A	258	THR	0	-0.028	-0.017	11.698	1.862	1.862	0.000	0.000	0.000	0.000
239	A	259	PHE	0	0.004	0.016	8.823	-0.723	-0.723	0.000	0.000	0.000	0.000
240	A	260	PHE	0	-0.016	-0.013	13.591	-0.559	-0.559	0.000	0.000	0.000	0.000
241	A	261	LYS	1	0.806	0.884	12.084	-21.821	-21.821	0.000	0.000	0.000	0.000
242	A	262	GLY	0	-0.009	-0.009	16.902	-0.718	-0.718	0.000	0.000	0.000	0.000
243	A	263	TRP	0	-0.036	-0.014	15.833	0.071	0.071	0.000	0.000	0.000	0.000
244	A	264	GLY	0	0.040	0.016	21.559	-0.406	-0.406	0.000	0.000	0.000	0.000
245	A	265	THR	0	-0.031	-0.015	24.803	0.184	0.184	0.000	0.000	0.000	0.000
246	A	266	LYS	1	0.874	0.959	27.362	-9.834	-9.834	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:GLU)