FMO DATABASE

FMODB ID: 39Z6L

Calculation Name: 3MUQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MUQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q87PK2

Base Structure: X-ray

Registration Date: 2023-06-22

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2807144.108167
FMO2-HF: Nuclear repulsion	2715765.110993
FMO2-HF: Total energy	-91378.997174
FMO2-MP2: Total energy	-91645.57953

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:27:GLU)

Summations of interaction energy for fragment #1(A:27: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.
-12.925	-13.417	17.903	-8.194	-9.216	0.065

Interaction energy analysis for fragmet #1(A:27:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.897 / q_NPA : -0.957

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	29	VAL	0	-0.001	0.019	3.774	5.880	8.041	-0.020	-0.806	-1.335	0.002
4	A	30	ARG	1	0.858	0.930	5.968	-42.968	-42.968	0.000	0.000	0.000	0.000
5	A	31	LEU	0	0.029	0.011	9.331	-0.810	-0.810	0.000	0.000	0.000	0.000
6	A	32	ALA	0	0.001	0.020	12.352	-1.152	-1.152	0.000	0.000	0.000	0.000
7	A	33	THR	0	0.002	-0.035	15.785	-0.527	-0.527	0.000	0.000	0.000	0.000
8	A	34	THR	0	0.010	0.005	18.676	-0.271	-0.271	0.000	0.000	0.000	0.000
9	A	35	THR	0	0.031	0.002	22.077	0.402	0.402	0.000	0.000	0.000	0.000
10	A	36	SER	0	-0.006	-0.003	24.164	-0.163	-0.163	0.000	0.000	0.000	0.000
11	A	37	THR	0	-0.003	-0.007	20.235	-0.354	-0.354	0.000	0.000	0.000	0.000
12	A	38	TYR	0	0.003	0.017	17.585	0.265	0.265	0.000	0.000	0.000	0.000
13	A	39	HIS	0	0.034	0.007	21.108	0.148	0.148	0.000	0.000	0.000	0.000
14	A	40	SER	0	-0.100	-0.058	22.823	-0.325	-0.325	0.000	0.000	0.000	0.000
15	A	41	GLY	0	0.110	0.051	21.619	-0.436	-0.436	0.000	0.000	0.000	0.000
16	A	42	LEU	0	-0.032	-0.012	19.429	0.373	0.373	0.000	0.000	0.000	0.000
17	A	43	LEU	0	0.004	-0.026	15.081	0.356	0.356	0.000	0.000	0.000	0.000
18	A	44	ASP	-1	-0.866	-0.920	15.877	16.219	16.219	0.000	0.000	0.000	0.000
19	A	45	TYR	0	-0.036	-0.017	17.544	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.050	-0.028	15.495	0.179	0.179	0.000	0.000	0.000	0.000
21	A	47	LEU	0	-0.005	-0.006	11.053	0.609	0.609	0.000	0.000	0.000	0.000
22	A	48	PRO	0	0.050	0.034	11.207	1.333	1.333	0.000	0.000	0.000	0.000
23	A	49	GLN	0	-0.017	-0.002	12.178	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	50	PHE	0	0.036	0.015	7.350	0.444	0.444	0.000	0.000	0.000	0.000
25	A	51	GLU	-1	-0.842	-0.908	6.284	27.311	27.311	0.000	0.000	0.000	0.000
26	A	52	LYS	1	0.893	0.950	8.276	-16.540	-16.540	0.000	0.000	0.000	0.000
27	A	53	ASP	-1	-0.822	-0.907	10.960	18.067	18.067	0.000	0.000	0.000	0.000
28	A	54	THR	0	-0.071	-0.046	7.266	1.249	1.249	0.000	0.000	0.000	0.000
29	A	55	GLY	0	-0.003	0.012	5.549	1.837	1.837	0.000	0.000	0.000	0.000
30	A	56	TYR	0	-0.051	-0.020	2.115	-2.102	0.694	2.860	-2.199	-3.457	0.004
31	A	57	LYS	1	0.894	0.941	3.465	-37.151	-36.421	0.003	-0.218	-0.515	0.000
32	A	58	VAL	0	-0.015	-0.013	5.189	4.126	4.091	-0.001	-0.009	0.045	0.000
33	A	59	ASP	-1	-0.883	-0.922	8.446	29.185	29.185	0.000	0.000	0.000	0.000
34	A	60	VAL	0	-0.023	-0.028	10.629	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	61	ILE	0	-0.009	0.003	12.926	-0.920	-0.920	0.000	0.000	0.000	0.000
36	A	62	ALA	0	-0.015	-0.008	16.467	-0.253	-0.253	0.000	0.000	0.000	0.000
37	A	63	ALA	0	-0.005	-0.006	19.836	-0.526	-0.526	0.000	0.000	0.000	0.000
38	A	64	GLY	0	0.020	0.011	22.543	-0.226	-0.226	0.000	0.000	0.000	0.000
39	A	65	THR	0	0.062	0.012	23.474	0.575	0.575	0.000	0.000	0.000	0.000
40	A	66	GLY	0	0.021	0.015	23.515	0.386	0.386	0.000	0.000	0.000	0.000
41	A	67	LYS	1	0.933	0.970	21.564	-13.384	-13.384	0.000	0.000	0.000	0.000
42	A	68	ALA	0	0.056	0.022	19.434	0.573	0.573	0.000	0.000	0.000	0.000
43	A	69	LEU	0	0.023	0.004	18.885	0.723	0.723	0.000	0.000	0.000	0.000
44	A	70	LYS	1	0.892	0.969	20.254	-12.944	-12.944	0.000	0.000	0.000	0.000
45	A	71	MET	0	-0.009	-0.005	16.797	0.043	0.043	0.000	0.000	0.000	0.000
46	A	72	GLY	0	0.022	0.023	15.843	1.260	1.260	0.000	0.000	0.000	0.000
47	A	73	GLU	-1	-0.943	-0.987	16.922	13.938	13.938	0.000	0.000	0.000	0.000
48	A	74	ASN	0	-0.037	-0.032	18.912	-0.624	-0.624	0.000	0.000	0.000	0.000
49	A	75	GLY	0	0.024	0.033	14.675	0.116	0.116	0.000	0.000	0.000	0.000
50	A	76	ASP	-1	-0.884	-0.941	13.588	20.218	20.218	0.000	0.000	0.000	0.000
51	A	77	VAL	0	-0.093	-0.051	11.287	1.661	1.661	0.000	0.000	0.000	0.000
52	A	78	ASP	-1	-0.716	-0.852	7.044	42.564	42.564	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.046	-0.027	9.914	-1.279	-1.279	0.000	0.000	0.000	0.000
54	A	80	VAL	0	-0.010	0.008	12.705	-0.146	-0.146	0.000	0.000	0.000	0.000
55	A	81	MET	0	0.024	0.013	15.900	-0.540	-0.540	0.000	0.000	0.000	0.000
56	A	82	THR	0	-0.075	-0.049	18.257	-0.238	-0.238	0.000	0.000	0.000	0.000
57	A	83	HIS	0	0.052	0.024	21.949	0.296	0.296	0.000	0.000	0.000	0.000
58	A	84	ALA	0	-0.031	-0.019	25.403	-0.579	-0.579	0.000	0.000	0.000	0.000
59	A	85	PRO	0	0.042	0.021	26.774	0.186	0.186	0.000	0.000	0.000	0.000
60	A	86	LYS	1	0.989	0.998	28.158	-9.218	-9.218	0.000	0.000	0.000	0.000
61	A	87	ALA	0	0.020	0.007	26.604	0.031	0.031	0.000	0.000	0.000	0.000
62	A	88	GLU	-1	-0.731	-0.841	22.741	13.405	13.405	0.000	0.000	0.000	0.000
63	A	89	GLY	0	0.017	0.013	24.502	0.335	0.335	0.000	0.000	0.000	0.000
64	A	90	THR	0	0.010	0.004	26.945	-0.101	-0.101	0.000	0.000	0.000	0.000
65	A	91	PHE	0	-0.028	-0.012	18.027	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	92	VAL	0	-0.006	-0.014	21.691	0.434	0.434	0.000	0.000	0.000	0.000
67	A	93	GLU	-1	-0.954	-0.963	23.449	10.945	10.945	0.000	0.000	0.000	0.000
68	A	94	LYS	1	0.896	0.951	25.179	-11.576	-11.576	0.000	0.000	0.000	0.000
69	A	95	GLY	0	0.045	0.034	22.694	0.124	0.124	0.000	0.000	0.000	0.000
70	A	96	TYR	0	-0.063	-0.039	20.115	0.659	0.659	0.000	0.000	0.000	0.000
71	A	97	GLY	0	0.015	0.012	17.676	1.211	1.211	0.000	0.000	0.000	0.000
72	A	98	VAL	0	-0.005	-0.013	16.174	-0.985	-0.985	0.000	0.000	0.000	0.000
73	A	99	LEU	0	-0.042	-0.034	15.625	0.698	0.698	0.000	0.000	0.000	0.000
74	A	100	PRO	0	0.002	0.017	18.186	0.592	0.592	0.000	0.000	0.000	0.000
75	A	101	ARG	1	0.876	0.922	15.800	-18.579	-18.579	0.000	0.000	0.000	0.000
76	A	102	LYS	1	0.912	0.962	20.958	-11.699	-11.699	0.000	0.000	0.000	0.000
77	A	103	LEU	0	0.030	0.015	17.968	0.021	0.021	0.000	0.000	0.000	0.000
78	A	104	MET	0	0.011	0.008	21.916	-0.418	-0.418	0.000	0.000	0.000	0.000
79	A	105	TYR	0	-0.012	-0.015	25.239	0.070	0.070	0.000	0.000	0.000	0.000
80	A	106	ASN	0	-0.008	-0.005	26.998	-0.314	-0.314	0.000	0.000	0.000	0.000
81	A	107	ASP	-1	-0.789	-0.859	29.972	8.689	8.689	0.000	0.000	0.000	0.000
82	A	108	PHE	0	-0.010	-0.012	30.842	0.007	0.007	0.000	0.000	0.000	0.000
83	A	109	VAL	0	0.000	0.002	35.984	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	110	ILE	0	0.005	0.014	39.781	0.107	0.107	0.000	0.000	0.000	0.000
85	A	111	VAL	0	0.000	0.000	42.394	-0.132	-0.132	0.000	0.000	0.000	0.000
86	A	112	GLY	0	0.048	0.008	44.883	0.053	0.053	0.000	0.000	0.000	0.000
87	A	113	PRO	0	0.035	0.036	48.158	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	114	LYS	1	0.922	0.976	51.790	-5.825	-5.825	0.000	0.000	0.000	0.000
89	A	115	ALA	0	-0.027	-0.022	53.529	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	116	ASP	-1	-0.751	-0.855	51.697	6.174	6.174	0.000	0.000	0.000	0.000
91	A	117	PRO	0	-0.006	-0.003	52.830	-0.063	-0.063	0.000	0.000	0.000	0.000
92	A	118	ALA	0	-0.012	-0.027	51.010	-0.085	-0.085	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.797	0.904	52.970	-5.659	-5.659	0.000	0.000	0.000	0.000
94	A	120	ILE	0	0.126	0.068	46.681	0.034	0.034	0.000	0.000	0.000	0.000
95	A	121	LYS	1	0.837	0.927	49.101	-6.102	-6.102	0.000	0.000	0.000	0.000
96	A	122	ASP	-1	-0.981	-0.981	49.769	6.139	6.139	0.000	0.000	0.000	0.000
97	A	123	ASP	-1	-0.855	-0.924	47.703	6.517	6.517	0.000	0.000	0.000	0.000
98	A	124	GLU	-1	-0.972	-0.988	46.480	6.728	6.728	0.000	0.000	0.000	0.000
99	A	125	SER	0	-0.057	-0.022	41.977	0.237	0.237	0.000	0.000	0.000	0.000
100	A	126	VAL	0	0.022	-0.021	38.445	-0.086	-0.086	0.000	0.000	0.000	0.000
101	A	127	LEU	0	-0.103	-0.066	38.352	0.000	0.000	0.000	0.000	0.000	0.000
102	A	128	ASP	-1	-0.868	-0.931	42.255	6.935	6.935	0.000	0.000	0.000	0.000
103	A	129	VAL	0	0.069	0.043	43.948	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	130	PHE	0	-0.062	-0.046	38.970	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	131	LYS	1	0.926	0.961	43.749	-7.384	-7.384	0.000	0.000	0.000	0.000
106	A	132	GLU	-1	-0.900	-0.923	46.554	6.182	6.182	0.000	0.000	0.000	0.000
107	A	133	ILE	0	-0.022	-0.021	45.239	-0.137	-0.137	0.000	0.000	0.000	0.000
108	A	134	ALA	0	-0.017	-0.011	45.957	-0.104	-0.104	0.000	0.000	0.000	0.000
109	A	135	ASN	0	-0.047	-0.030	47.990	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	136	LYS	1	0.850	0.941	51.243	-6.054	-6.054	0.000	0.000	0.000	0.000
111	A	137	ASN	0	-0.004	0.010	50.650	0.024	0.024	0.000	0.000	0.000	0.000
112	A	138	ALA	0	0.006	0.019	49.878	-0.094	-0.094	0.000	0.000	0.000	0.000
113	A	139	THR	0	0.015	-0.005	48.040	0.089	0.089	0.000	0.000	0.000	0.000
114	A	140	PHE	0	-0.034	-0.005	40.283	0.042	0.042	0.000	0.000	0.000	0.000
115	A	141	ILE	0	-0.007	0.013	41.686	0.004	0.004	0.000	0.000	0.000	0.000
116	A	142	SER	0	-0.040	-0.026	37.403	0.168	0.168	0.000	0.000	0.000	0.000
117	A	143	ARG	1	0.835	0.892	31.558	-9.393	-9.393	0.000	0.000	0.000	0.000
118	A	144	GLY	0	0.022	0.009	35.807	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	145	ASP	-1	-0.743	-0.846	32.548	9.343	9.343	0.000	0.000	0.000	0.000
120	A	146	ASP	-1	-0.944	-0.967	28.410	10.143	10.143	0.000	0.000	0.000	0.000
121	A	147	SER	0	-0.055	-0.060	27.920	0.459	0.459	0.000	0.000	0.000	0.000
122	A	148	GLY	0	0.048	0.014	27.441	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	149	THR	0	-0.014	-0.022	28.002	-0.144	-0.144	0.000	0.000	0.000	0.000
124	A	150	HIS	0	0.036	0.046	31.508	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	151	LYS	1	0.936	0.969	26.229	-11.232	-11.232	0.000	0.000	0.000	0.000
126	A	152	LYS	1	0.857	0.944	30.430	-10.081	-10.081	0.000	0.000	0.000	0.000
127	A	153	GLU	-1	-0.722	-0.832	31.869	8.155	8.155	0.000	0.000	0.000	0.000
128	A	154	MET	0	-0.001	0.000	32.717	-0.213	-0.213	0.000	0.000	0.000	0.000
129	A	155	GLY	0	0.005	0.009	32.835	-0.078	-0.078	0.000	0.000	0.000	0.000
130	A	156	PHE	0	-0.038	-0.024	33.571	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	157	TRP	0	0.064	0.031	36.905	-0.181	-0.181	0.000	0.000	0.000	0.000
132	A	158	ALA	0	0.057	0.037	34.990	-0.149	-0.149	0.000	0.000	0.000	0.000
133	A	159	GLN	0	-0.106	-0.065	34.127	-0.217	-0.217	0.000	0.000	0.000	0.000
134	A	160	THR	0	-0.102	-0.056	37.986	-0.210	-0.210	0.000	0.000	0.000	0.000
135	A	161	LYS	1	0.895	0.944	38.736	-8.433	-8.433	0.000	0.000	0.000	0.000
136	A	162	ILE	0	0.013	0.024	41.617	-0.157	-0.157	0.000	0.000	0.000	0.000
137	A	163	GLU	-1	-0.918	-0.953	40.600	7.904	7.904	0.000	0.000	0.000	0.000
138	A	164	PRO	0	-0.030	-0.018	39.203	-0.214	-0.214	0.000	0.000	0.000	0.000
139	A	165	ASN	0	-0.003	-0.016	42.503	0.016	0.016	0.000	0.000	0.000	0.000
140	A	166	PHE	0	-0.035	0.006	44.443	-0.128	-0.128	0.000	0.000	0.000	0.000
141	A	167	GLY	0	0.046	0.011	47.641	0.058	0.058	0.000	0.000	0.000	0.000
142	A	168	GLY	0	-0.034	-0.017	49.313	0.006	0.006	0.000	0.000	0.000	0.000
143	A	169	TYR	0	-0.099	-0.066	38.991	0.099	0.099	0.000	0.000	0.000	0.000
144	A	170	ARG	1	0.962	0.974	44.322	-6.526	-6.526	0.000	0.000	0.000	0.000
145	A	171	SER	0	0.018	0.021	38.331	0.151	0.151	0.000	0.000	0.000	0.000
146	A	172	VAL	0	-0.026	-0.024	39.474	-0.063	-0.063	0.000	0.000	0.000	0.000
147	A	173	GLY	0	0.028	0.033	36.522	-0.072	-0.072	0.000	0.000	0.000	0.000
148	A	174	GLN	0	-0.057	-0.031	36.731	0.082	0.082	0.000	0.000	0.000	0.000
149	A	175	GLY	0	0.066	0.033	34.565	0.176	0.176	0.000	0.000	0.000	0.000
150	A	176	MET	0	-0.005	0.026	34.906	-0.132	-0.132	0.000	0.000	0.000	0.000
151	A	177	GLY	0	0.037	0.016	36.691	-0.192	-0.192	0.000	0.000	0.000	0.000
152	A	178	PRO	0	-0.012	-0.018	38.056	-0.195	-0.195	0.000	0.000	0.000	0.000
153	A	179	THR	0	0.022	0.006	38.236	-0.191	-0.191	0.000	0.000	0.000	0.000
154	A	180	LEU	0	0.010	0.004	40.076	-0.172	-0.172	0.000	0.000	0.000	0.000
155	A	181	ASN	0	0.024	-0.001	42.783	-0.214	-0.214	0.000	0.000	0.000	0.000
156	A	182	MET	0	-0.006	0.008	44.038	-0.222	-0.222	0.000	0.000	0.000	0.000
157	A	183	ALA	0	0.004	-0.002	44.543	-0.134	-0.134	0.000	0.000	0.000	0.000
158	A	184	SER	0	0.039	0.024	46.393	-0.136	-0.136	0.000	0.000	0.000	0.000
159	A	185	GLU	-1	-0.967	-0.969	48.707	5.838	5.838	0.000	0.000	0.000	0.000
160	A	186	MET	0	-0.054	-0.039	48.992	-0.077	-0.077	0.000	0.000	0.000	0.000
161	A	187	GLN	0	-0.073	-0.030	50.956	-0.098	-0.098	0.000	0.000	0.000	0.000
162	A	188	GLY	0	-0.021	-0.018	48.340	-0.062	-0.062	0.000	0.000	0.000	0.000
163	A	189	TYR	0	-0.037	-0.072	45.562	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	190	THR	0	-0.024	-0.029	40.902	0.120	0.120	0.000	0.000	0.000	0.000
165	A	191	MET	0	-0.034	-0.002	34.520	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	192	SER	0	0.013	-0.024	37.395	0.090	0.090	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.807	-0.851	33.404	9.016	9.016	0.000	0.000	0.000	0.000
168	A	194	ARG	1	0.829	0.857	35.310	-8.379	-8.379	0.000	0.000	0.000	0.000
169	A	195	GLY	0	0.013	0.009	35.293	-0.202	-0.202	0.000	0.000	0.000	0.000
170	A	196	THR	0	-0.048	-0.078	35.318	-0.174	-0.174	0.000	0.000	0.000	0.000
171	A	197	TRP	0	0.000	-0.006	37.647	-0.208	-0.208	0.000	0.000	0.000	0.000
172	A	198	LEU	0	-0.027	-0.019	38.731	-0.193	-0.193	0.000	0.000	0.000	0.000
173	A	199	ALA	0	-0.029	-0.004	39.235	-0.162	-0.162	0.000	0.000	0.000	0.000
174	A	200	TYR	0	-0.010	-0.012	39.210	-0.165	-0.165	0.000	0.000	0.000	0.000
175	A	201	GLN	0	0.020	0.016	43.458	-0.089	-0.089	0.000	0.000	0.000	0.000
176	A	202	ASN	0	-0.039	-0.019	45.968	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	203	LYS	1	0.868	0.943	43.758	-7.113	-7.113	0.000	0.000	0.000	0.000
178	A	204	LEU	0	-0.057	-0.016	43.965	0.030	0.030	0.000	0.000	0.000	0.000
179	A	205	ASP	-1	-0.877	-0.921	48.680	5.881	5.881	0.000	0.000	0.000	0.000
180	A	206	LEU	0	-0.083	-0.054	46.075	0.002	0.002	0.000	0.000	0.000	0.000
181	A	207	GLU	-1	-0.873	-0.951	48.323	6.092	6.092	0.000	0.000	0.000	0.000
182	A	208	ILE	0	-0.030	-0.021	42.912	0.099	0.099	0.000	0.000	0.000	0.000
183	A	209	LEU	0	-0.073	-0.034	45.897	-0.115	-0.115	0.000	0.000	0.000	0.000
184	A	210	PHE	0	0.046	0.032	41.665	0.022	0.022	0.000	0.000	0.000	0.000
185	A	211	GLN	0	0.055	0.016	41.009	0.339	0.339	0.000	0.000	0.000	0.000
186	A	212	GLY	0	-0.005	0.012	40.935	0.157	0.157	0.000	0.000	0.000	0.000
187	A	213	ASP	-1	-0.696	-0.856	38.698	8.196	8.196	0.000	0.000	0.000	0.000
188	A	214	GLU	-1	-0.944	-0.961	35.376	8.958	8.958	0.000	0.000	0.000	0.000
189	A	215	LYS	1	0.870	0.944	34.140	-8.344	-8.344	0.000	0.000	0.000	0.000
190	A	216	LEU	0	-0.037	-0.028	33.899	0.321	0.321	0.000	0.000	0.000	0.000
191	A	217	PHE	0	0.013	0.013	32.613	0.165	0.165	0.000	0.000	0.000	0.000
192	A	218	ASN	0	-0.053	-0.030	28.384	0.261	0.261	0.000	0.000	0.000	0.000
193	A	219	PRO	0	-0.018	-0.005	27.651	0.249	0.249	0.000	0.000	0.000	0.000
194	A	220	TYR	0	0.000	-0.004	22.152	-0.092	-0.092	0.000	0.000	0.000	0.000
195	A	221	GLN	0	-0.056	-0.058	21.402	-0.061	-0.061	0.000	0.000	0.000	0.000
196	A	222	VAL	0	0.001	0.014	14.993	0.291	0.291	0.000	0.000	0.000	0.000
197	A	223	ILE	0	-0.046	-0.031	16.938	-0.477	-0.477	0.000	0.000	0.000	0.000
198	A	224	LEU	0	0.029	0.019	11.772	0.816	0.816	0.000	0.000	0.000	0.000
199	A	225	VAL	0	0.036	0.024	12.623	-1.955	-1.955	0.000	0.000	0.000	0.000
200	A	226	ASN	0	-0.018	-0.015	13.601	1.924	1.924	0.000	0.000	0.000	0.000
201	A	227	PRO	0	0.015	0.008	12.375	0.100	0.100	0.000	0.000	0.000	0.000
202	A	228	GLU	-1	-0.928	-0.974	14.016	15.469	15.469	0.000	0.000	0.000	0.000
203	A	229	ARG	1	0.812	0.920	17.250	-16.466	-16.466	0.000	0.000	0.000	0.000
204	A	230	TYR	0	-0.055	-0.027	13.329	-0.539	-0.539	0.000	0.000	0.000	0.000
205	A	231	PRO	0	0.023	0.014	12.525	2.153	2.153	0.000	0.000	0.000	0.000
206	A	232	THR	0	-0.033	-0.021	10.173	1.413	1.413	0.000	0.000	0.000	0.000
207	A	233	ILE	0	-0.045	0.000	8.463	3.847	3.847	0.000	0.000	0.000	0.000
208	A	234	ASN	0	0.012	-0.025	1.726	-23.066	-29.357	15.063	-4.938	-3.834	0.059
209	A	235	TYR	0	0.031	-0.002	5.901	-2.176	-2.176	0.000	0.000	0.000	0.000
210	A	236	GLN	0	-0.026	-0.003	5.570	0.139	0.139	0.000	0.000	0.000	0.000
211	A	237	GLY	0	0.073	0.032	4.495	-3.990	-3.878	-0.001	-0.024	-0.086	0.000
212	A	238	ALA	0	-0.002	0.002	5.387	-6.491	-6.456	-0.001	0.000	-0.034	0.000
213	A	239	LYS	1	0.840	0.887	8.452	-25.356	-25.356	0.000	0.000	0.000	0.000
214	A	240	ALA	0	0.007	0.018	7.445	-2.841	-2.841	0.000	0.000	0.000	0.000
215	A	241	PHE	0	0.024	0.010	8.832	-2.946	-2.946	0.000	0.000	0.000	0.000
216	A	242	SER	0	0.022	0.012	10.340	-2.866	-2.866	0.000	0.000	0.000	0.000
217	A	243	ASP	-1	-0.790	-0.884	12.899	19.460	19.460	0.000	0.000	0.000	0.000
218	A	244	TRP	0	-0.046	-0.017	12.087	-1.380	-1.380	0.000	0.000	0.000	0.000
219	A	245	LEU	0	-0.031	-0.011	13.950	-1.509	-1.509	0.000	0.000	0.000	0.000
220	A	246	VAL	0	-0.044	-0.007	16.084	-1.152	-1.152	0.000	0.000	0.000	0.000
221	A	247	ASN	0	-0.054	-0.024	17.170	-1.283	-1.283	0.000	0.000	0.000	0.000
222	A	248	PRO	0	0.023	-0.007	19.108	0.139	0.139	0.000	0.000	0.000	0.000
223	A	249	ARG	1	0.888	0.937	15.969	-16.518	-16.518	0.000	0.000	0.000	0.000
224	A	250	GLY	0	0.069	0.055	17.232	-0.072	-0.072	0.000	0.000	0.000	0.000
225	A	251	GLN	0	-0.062	-0.055	17.837	-0.982	-0.982	0.000	0.000	0.000	0.000
226	A	252	GLU	-1	-0.963	-0.966	21.392	11.987	11.987	0.000	0.000	0.000	0.000
227	A	253	LEU	0	0.007	0.001	17.416	-0.365	-0.365	0.000	0.000	0.000	0.000
228	A	254	ILE	0	-0.004	-0.003	18.746	-0.337	-0.337	0.000	0.000	0.000	0.000
229	A	255	ASN	0	-0.019	-0.032	21.998	-0.516	-0.516	0.000	0.000	0.000	0.000
230	A	256	GLY	0	0.005	0.008	24.618	-0.452	-0.452	0.000	0.000	0.000	0.000
231	A	257	PHE	0	-0.038	-0.014	22.913	-0.327	-0.327	0.000	0.000	0.000	0.000
232	A	258	ARG	1	0.850	0.932	25.010	-11.414	-11.414	0.000	0.000	0.000	0.000
233	A	259	LEU	0	-0.018	0.014	27.751	-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:27:GLU)