FMO DATABASE

FMODB ID: 5NJ3Z

Calculation Name: 1MG7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MG7

Chain ID: A

ChEMBL ID:

UniProt ID: Q23229

Base Structure: X-ray

Registration Date: 2023-09-27

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	357
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5849253.151448
FMO2-HF: Nuclear repulsion	5706813.747265
FMO2-HF: Total energy	-142439.404183
FMO2-MP2: Total energy	-142850.527939

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:14:GLU)

Summations of interaction energy for fragment #1(A:14: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.
130.257	138.268	3.668	-5.197	-6.481	0.007

Interaction energy analysis for fragmet #1(A:14:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.913 / q_NPA : -0.965

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	16	ARG	1	0.900	0.962	3.629	-27.372	-24.624	-0.010	-1.355	-1.383	0.001
4	A	17	VAL	0	0.057	0.029	5.349	-3.656	-3.606	-0.001	-0.002	-0.047	0.000
5	A	18	LYS	1	0.888	0.943	8.899	-23.879	-23.879	0.000	0.000	0.000	0.000
6	A	19	ILE	0	0.075	0.041	11.723	-0.623	-0.623	0.000	0.000	0.000	0.000
7	A	20	LEU	0	-0.097	-0.067	14.673	-0.126	-0.126	0.000	0.000	0.000	0.000
8	A	21	GLY	0	0.011	0.006	17.585	-0.750	-0.750	0.000	0.000	0.000	0.000
9	A	22	ILE	0	0.024	0.019	20.372	0.415	0.415	0.000	0.000	0.000	0.000
10	A	23	ASP	-1	-0.930	-0.954	22.945	11.775	11.775	0.000	0.000	0.000	0.000
11	A	24	ARG	1	0.827	0.898	26.265	-11.351	-11.351	0.000	0.000	0.000	0.000
12	A	25	SER	0	-0.042	-0.021	28.984	-0.115	-0.115	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.879	-0.955	32.309	8.825	8.825	0.000	0.000	0.000	0.000
14	A	27	ASN	0	-0.049	-0.024	35.458	0.000	0.000	0.000	0.000	0.000	0.000
15	A	28	SER	0	0.011	-0.001	38.305	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	29	PRO	0	0.058	0.031	39.672	-0.242	-0.242	0.000	0.000	0.000	0.000
17	A	30	VAL	0	0.029	0.009	42.167	-0.156	-0.156	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.033	-0.033	45.307	-0.192	-0.192	0.000	0.000	0.000	0.000
19	A	32	THR	0	0.004	0.014	42.965	-0.141	-0.141	0.000	0.000	0.000	0.000
20	A	33	TYR	0	-0.047	-0.012	43.273	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	34	MET	0	-0.076	-0.010	48.757	-0.172	-0.172	0.000	0.000	0.000	0.000
22	A	45	SER	0	-0.039	-0.017	55.560	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	46	LYS	1	0.880	0.947	56.080	-5.334	-5.334	0.000	0.000	0.000	0.000
24	A	47	LEU	0	0.061	0.031	48.659	0.052	0.052	0.000	0.000	0.000	0.000
25	A	48	ALA	0	-0.035	-0.003	50.874	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	49	ALA	0	0.020	0.009	46.185	0.110	0.110	0.000	0.000	0.000	0.000
27	A	50	ALA	0	-0.006	0.000	45.549	-0.145	-0.145	0.000	0.000	0.000	0.000
28	A	51	PRO	0	-0.017	0.012	42.331	0.126	0.126	0.000	0.000	0.000	0.000
29	A	52	HIS	0	0.028	0.013	37.510	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	53	THR	0	-0.041	-0.033	38.177	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	54	VAL	0	0.023	0.029	33.078	0.195	0.195	0.000	0.000	0.000	0.000
32	A	55	HIS	1	0.919	0.949	31.928	-9.316	-9.316	0.000	0.000	0.000	0.000
33	A	56	MET	0	0.026	0.010	33.401	0.217	0.217	0.000	0.000	0.000	0.000
34	A	57	MET	0	0.032	-0.006	33.280	-0.316	-0.316	0.000	0.000	0.000	0.000
35	A	58	ASP	-1	-0.856	-0.918	33.222	8.907	8.907	0.000	0.000	0.000	0.000
36	A	59	SER	0	-0.025	-0.044	35.700	-0.267	-0.267	0.000	0.000	0.000	0.000
37	A	60	GLY	0	0.027	0.028	38.179	-0.246	-0.246	0.000	0.000	0.000	0.000
38	A	61	PHE	0	-0.064	-0.046	37.997	0.299	0.299	0.000	0.000	0.000	0.000
39	A	62	LEU	0	0.045	0.024	36.608	-0.190	-0.190	0.000	0.000	0.000	0.000
40	A	63	ALA	0	0.010	0.014	38.954	0.157	0.157	0.000	0.000	0.000	0.000
41	A	64	ILE	0	0.016	0.001	35.336	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	65	ASN	0	-0.020	-0.013	37.293	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	66	ARG	1	0.901	0.973	32.709	-8.918	-8.918	0.000	0.000	0.000	0.000
44	A	67	GLN	0	-0.068	-0.051	38.731	-0.142	-0.142	0.000	0.000	0.000	0.000
45	A	68	CYS	0	-0.008	0.045	41.575	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	69	LEU	0	-0.026	-0.030	42.923	-0.194	-0.194	0.000	0.000	0.000	0.000
47	A	70	VAL	0	0.037	0.012	45.878	0.041	0.041	0.000	0.000	0.000	0.000
48	A	71	LYS	1	0.927	0.968	48.709	-6.350	-6.350	0.000	0.000	0.000	0.000
49	A	72	GLY	0	0.047	0.024	51.417	0.026	0.026	0.000	0.000	0.000	0.000
50	A	73	LYS	1	0.899	0.941	54.552	-5.363	-5.363	0.000	0.000	0.000	0.000
51	A	74	ALA	0	0.027	0.029	57.757	0.025	0.025	0.000	0.000	0.000	0.000
52	A	75	ILE	0	-0.023	-0.023	58.225	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	76	LEU	0	-0.036	-0.030	61.589	-0.098	-0.098	0.000	0.000	0.000	0.000
54	A	77	ALA	0	-0.010	0.015	64.441	0.037	0.037	0.000	0.000	0.000	0.000
55	A	78	ARG	1	0.743	0.831	64.473	-4.921	-4.921	0.000	0.000	0.000	0.000
56	A	79	GLU	-1	-0.806	-0.905	65.057	4.876	4.876	0.000	0.000	0.000	0.000
57	A	80	PRO	0	-0.028	-0.008	61.134	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	81	LYS	1	0.901	0.941	63.116	-4.816	-4.816	0.000	0.000	0.000	0.000
59	A	82	SER	0	0.029	0.012	59.583	0.016	0.016	0.000	0.000	0.000	0.000
60	A	83	SER	0	0.071	0.042	55.686	0.000	0.000	0.000	0.000	0.000	0.000
61	A	84	ASN	0	-0.013	-0.022	54.621	0.183	0.183	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.803	-0.860	56.278	5.020	5.020	0.000	0.000	0.000	0.000
63	A	86	HIS	0	0.011	0.031	55.092	0.015	0.015	0.000	0.000	0.000	0.000
64	A	87	MET	0	-0.006	0.006	53.975	0.038	0.038	0.000	0.000	0.000	0.000
65	A	88	ILE	0	-0.034	-0.011	48.026	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	89	ASP	-1	-0.876	-0.943	47.587	6.593	6.593	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.929	-0.973	43.985	6.816	6.816	0.000	0.000	0.000	0.000
68	A	91	LEU	0	-0.041	-0.011	42.559	0.096	0.096	0.000	0.000	0.000	0.000
69	A	92	PRO	0	0.006	0.005	38.656	0.102	0.102	0.000	0.000	0.000	0.000
70	A	93	LYS	1	0.947	0.990	35.739	-8.309	-8.309	0.000	0.000	0.000	0.000
71	A	94	HIS	0	-0.002	0.011	34.960	0.089	0.089	0.000	0.000	0.000	0.000
72	A	95	ALA	0	0.052	0.029	33.457	-0.173	-0.173	0.000	0.000	0.000	0.000
73	A	96	HIS	0	-0.043	-0.022	35.181	-0.312	-0.312	0.000	0.000	0.000	0.000
74	A	97	ASP	-1	-0.780	-0.900	38.722	7.509	7.509	0.000	0.000	0.000	0.000
75	A	98	GLN	0	0.002	-0.009	40.742	-0.316	-0.316	0.000	0.000	0.000	0.000
76	A	99	HIS	0	0.003	0.004	41.539	-0.258	-0.258	0.000	0.000	0.000	0.000
77	A	100	THR	0	0.005	-0.038	40.669	-0.138	-0.138	0.000	0.000	0.000	0.000
78	A	101	LEU	0	0.001	0.008	43.589	-0.157	-0.157	0.000	0.000	0.000	0.000
79	A	102	SER	0	-0.025	-0.017	46.621	-0.203	-0.203	0.000	0.000	0.000	0.000
80	A	103	ILE	0	0.007	0.014	43.697	-0.138	-0.138	0.000	0.000	0.000	0.000
81	A	104	LEU	0	-0.027	-0.009	46.050	-0.133	-0.133	0.000	0.000	0.000	0.000
82	A	105	ARG	1	0.849	0.917	49.235	-6.034	-6.034	0.000	0.000	0.000	0.000
83	A	106	ASP	-1	-0.804	-0.911	51.279	5.666	5.666	0.000	0.000	0.000	0.000
84	A	107	PHE	0	0.039	0.007	50.601	-0.103	-0.103	0.000	0.000	0.000	0.000
85	A	108	ILE	0	-0.031	-0.029	52.311	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	109	ASP	-1	-0.967	-0.986	54.907	5.192	5.192	0.000	0.000	0.000	0.000
87	A	110	GLN	0	-0.040	-0.024	54.111	-0.168	-0.168	0.000	0.000	0.000	0.000
88	A	111	LEU	0	-0.074	-0.026	54.487	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	112	LYS	1	0.879	0.955	58.284	-5.016	-5.016	0.000	0.000	0.000	0.000
90	A	113	LEU	0	0.001	0.011	57.002	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	114	HIS	1	0.856	0.917	61.511	-4.856	-4.856	0.000	0.000	0.000	0.000
92	A	115	ASN	0	-0.052	-0.031	62.475	-0.130	-0.130	0.000	0.000	0.000	0.000
93	A	116	VAL	0	0.002	0.008	59.730	0.075	0.075	0.000	0.000	0.000	0.000
94	A	117	TYR	0	-0.056	-0.082	56.608	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	118	GLU	-1	-0.905	-0.939	54.834	5.633	5.633	0.000	0.000	0.000	0.000
96	A	119	ILE	0	-0.018	-0.040	50.096	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	120	ASN	0	-0.041	-0.014	48.076	-0.056	-0.056	0.000	0.000	0.000	0.000
98	A	121	PHE	0	0.044	0.010	44.323	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	122	TYR	0	0.010	-0.011	42.691	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	123	ASP	-1	-0.855	-0.925	38.856	7.866	7.866	0.000	0.000	0.000	0.000
101	A	124	PRO	0	-0.002	-0.019	39.111	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	125	LEU	0	-0.016	-0.006	33.734	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	126	ASP	-1	-0.782	-0.888	33.078	9.071	9.071	0.000	0.000	0.000	0.000
104	A	127	SER	0	0.006	-0.017	30.804	0.076	0.076	0.000	0.000	0.000	0.000
105	A	128	SER	0	-0.075	-0.023	28.793	0.469	0.469	0.000	0.000	0.000	0.000
106	A	129	GLY	0	0.040	0.015	29.044	0.293	0.293	0.000	0.000	0.000	0.000
107	A	130	LYS	1	0.919	0.979	31.277	-8.763	-8.763	0.000	0.000	0.000	0.000
108	A	131	LEU	0	-0.027	-0.006	33.470	-0.146	-0.146	0.000	0.000	0.000	0.000
109	A	132	ALA	0	0.016	0.019	37.191	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	133	VAL	0	0.043	-0.003	39.197	-0.154	-0.154	0.000	0.000	0.000	0.000
111	A	134	ILE	0	0.008	0.000	42.496	-0.162	-0.162	0.000	0.000	0.000	0.000
112	A	135	PRO	0	0.042	0.011	40.920	-0.181	-0.181	0.000	0.000	0.000	0.000
113	A	136	MET	0	0.017	0.015	42.441	-0.093	-0.093	0.000	0.000	0.000	0.000
114	A	137	LEU	0	-0.017	-0.007	45.128	-0.158	-0.158	0.000	0.000	0.000	0.000
115	A	138	ILE	0	0.026	0.012	47.034	-0.172	-0.172	0.000	0.000	0.000	0.000
116	A	139	ALA	0	0.013	0.009	47.033	-0.140	-0.140	0.000	0.000	0.000	0.000
117	A	140	LEU	0	0.019	0.006	48.992	-0.123	-0.123	0.000	0.000	0.000	0.000
118	A	141	TRP	0	0.020	-0.003	51.101	-0.064	-0.064	0.000	0.000	0.000	0.000
119	A	142	LYS	1	0.884	0.953	51.753	-5.960	-5.960	0.000	0.000	0.000	0.000
120	A	143	CYS	0	-0.047	-0.008	52.523	-0.125	-0.125	0.000	0.000	0.000	0.000
121	A	144	MET	0	0.013	0.012	54.459	-0.133	-0.133	0.000	0.000	0.000	0.000
122	A	145	LEU	0	-0.016	0.012	56.865	-0.106	-0.106	0.000	0.000	0.000	0.000
123	A	146	ALA	0	-0.040	-0.014	57.701	-0.091	-0.091	0.000	0.000	0.000	0.000
124	A	147	SER	0	-0.097	-0.078	57.967	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	148	GLU	-1	-0.774	-0.843	60.670	4.979	4.979	0.000	0.000	0.000	0.000
126	A	149	THR	0	-0.039	-0.032	63.010	0.009	0.009	0.000	0.000	0.000	0.000
127	A	150	ASP	-1	-0.920	-0.981	65.327	4.776	4.776	0.000	0.000	0.000	0.000
128	A	151	ILE	0	-0.025	0.034	58.396	0.037	0.037	0.000	0.000	0.000	0.000
129	A	152	CYS	0	-0.008	0.004	57.785	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	153	ASP	-1	-0.778	-0.890	59.257	5.247	5.247	0.000	0.000	0.000	0.000
131	A	154	GLN	0	0.004	-0.030	54.321	0.063	0.063	0.000	0.000	0.000	0.000
132	A	155	GLU	-1	-0.932	-0.956	55.685	5.276	5.276	0.000	0.000	0.000	0.000
133	A	156	VAL	0	0.011	-0.007	57.096	0.050	0.050	0.000	0.000	0.000	0.000
134	A	157	LEU	0	-0.006	-0.001	52.001	0.062	0.062	0.000	0.000	0.000	0.000
135	A	158	LYS	1	0.976	0.982	51.829	-5.821	-5.821	0.000	0.000	0.000	0.000
136	A	159	SER	0	-0.048	-0.009	52.737	0.093	0.093	0.000	0.000	0.000	0.000
137	A	160	ILE	0	0.038	0.021	53.311	0.048	0.048	0.000	0.000	0.000	0.000
138	A	161	MET	0	-0.039	-0.018	47.400	0.064	0.064	0.000	0.000	0.000	0.000
139	A	162	ASN	0	0.011	0.021	49.554	0.234	0.234	0.000	0.000	0.000	0.000
140	A	163	SER	0	-0.008	0.008	50.490	0.072	0.072	0.000	0.000	0.000	0.000
141	A	164	VAL	0	0.003	0.008	47.918	0.042	0.042	0.000	0.000	0.000	0.000
142	A	165	ILE	0	-0.023	-0.025	45.051	0.097	0.097	0.000	0.000	0.000	0.000
143	A	166	ALA	0	-0.008	0.000	46.526	0.099	0.099	0.000	0.000	0.000	0.000
144	A	167	LYS	1	0.868	0.942	48.640	-5.754	-5.754	0.000	0.000	0.000	0.000
145	A	168	PHE	0	-0.070	-0.042	45.375	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	169	GLU	-1	-0.933	-0.954	44.253	6.775	6.775	0.000	0.000	0.000	0.000
147	A	170	LEU	0	-0.056	-0.016	41.923	0.209	0.209	0.000	0.000	0.000	0.000
148	A	171	GLN	0	-0.024	-0.019	38.104	0.014	0.014	0.000	0.000	0.000	0.000
149	A	172	ILE	0	-0.017	-0.016	38.435	0.211	0.211	0.000	0.000	0.000	0.000
150	A	173	PRO	0	0.033	0.007	36.666	-0.210	-0.210	0.000	0.000	0.000	0.000
151	A	174	CYS	0	-0.005	0.001	39.880	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	175	LYS	1	0.959	0.971	42.415	-6.445	-6.445	0.000	0.000	0.000	0.000
153	A	176	ASN	0	-0.005	-0.016	44.216	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	177	ALA	0	0.096	0.065	43.208	-0.074	-0.074	0.000	0.000	0.000	0.000
155	A	178	VAL	0	-0.006	0.005	40.514	0.008	0.008	0.000	0.000	0.000	0.000
156	A	179	ILE	0	-0.011	-0.009	43.243	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	180	ASP	-1	-0.893	-0.949	46.671	6.235	6.235	0.000	0.000	0.000	0.000
158	A	181	ALA	0	0.025	0.007	43.128	-0.053	-0.053	0.000	0.000	0.000	0.000
159	A	182	THR	0	-0.078	-0.044	44.385	0.038	0.038	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.052	-0.046	45.732	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	184	SER	0	-0.019	-0.004	48.569	-0.144	-0.144	0.000	0.000	0.000	0.000
162	A	185	GLY	0	-0.010	0.000	45.388	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	186	SER	0	0.004	0.001	42.296	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	187	ARG	1	0.807	0.902	43.839	-6.872	-6.872	0.000	0.000	0.000	0.000
165	A	188	GLU	-1	-0.922	-0.942	45.668	6.149	6.149	0.000	0.000	0.000	0.000
166	A	189	GLU	-1	-0.854	-0.930	45.824	6.398	6.398	0.000	0.000	0.000	0.000
167	A	190	VAL	0	-0.045	-0.009	40.173	0.107	0.107	0.000	0.000	0.000	0.000
168	A	191	HIS	0	-0.015	-0.023	43.039	-0.143	-0.143	0.000	0.000	0.000	0.000
169	A	192	ILE	0	-0.009	0.001	42.056	0.231	0.231	0.000	0.000	0.000	0.000
170	A	193	ILE	0	-0.069	-0.031	42.155	-0.151	-0.151	0.000	0.000	0.000	0.000
171	A	194	ALA	0	0.021	0.011	45.006	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	195	GLU	-1	-0.902	-0.957	48.010	6.411	6.411	0.000	0.000	0.000	0.000
173	A	196	ASP	-1	-0.915	-0.957	49.806	6.072	6.072	0.000	0.000	0.000	0.000
174	A	197	GLY	0	-0.010	-0.012	52.526	0.037	0.037	0.000	0.000	0.000	0.000
175	A	198	SER	0	-0.106	-0.052	51.704	-0.100	-0.100	0.000	0.000	0.000	0.000
176	A	199	LEU	0	-0.020	-0.009	50.744	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	200	GLU	-1	-0.910	-0.921	52.196	5.523	5.523	0.000	0.000	0.000	0.000
178	A	201	ASN	0	-0.072	-0.045	51.723	0.058	0.058	0.000	0.000	0.000	0.000
179	A	202	SER	0	0.011	0.005	47.439	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	203	ASN	0	0.054	0.029	46.180	0.268	0.268	0.000	0.000	0.000	0.000
181	A	204	GLY	0	0.041	0.027	44.633	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	205	THR	0	0.041	0.028	45.419	0.039	0.039	0.000	0.000	0.000	0.000
183	A	206	THR	0	-0.018	-0.035	41.636	0.137	0.137	0.000	0.000	0.000	0.000
184	A	207	GLU	-1	-0.924	-0.964	42.249	6.762	6.762	0.000	0.000	0.000	0.000
185	A	208	HIS	0	0.038	0.017	43.075	0.245	0.245	0.000	0.000	0.000	0.000
186	A	209	PHE	0	0.033	0.019	34.200	0.155	0.155	0.000	0.000	0.000	0.000
187	A	210	ASN	0	0.004	-0.013	38.133	0.385	0.385	0.000	0.000	0.000	0.000
188	A	211	LYS	1	0.877	0.950	38.914	-6.795	-6.795	0.000	0.000	0.000	0.000
189	A	212	LYS	1	0.918	0.972	37.192	-8.020	-8.020	0.000	0.000	0.000	0.000
190	A	213	HIS	1	0.751	0.861	33.188	-8.877	-8.877	0.000	0.000	0.000	0.000
191	A	214	ASP	-1	-0.836	-0.900	31.273	9.337	9.337	0.000	0.000	0.000	0.000
192	A	215	LEU	0	-0.033	-0.016	31.328	0.223	0.223	0.000	0.000	0.000	0.000
193	A	216	VAL	0	0.016	-0.006	26.773	-0.112	-0.112	0.000	0.000	0.000	0.000
194	A	217	PHE	0	-0.022	0.003	27.335	0.150	0.150	0.000	0.000	0.000	0.000
195	A	218	VAL	0	0.014	0.005	21.522	0.078	0.078	0.000	0.000	0.000	0.000
196	A	219	LYS	1	0.813	0.928	23.045	-11.441	-11.441	0.000	0.000	0.000	0.000
197	A	220	THR	0	0.029	0.014	17.593	0.424	0.424	0.000	0.000	0.000	0.000
198	A	221	ASP	-1	-0.787	-0.893	18.234	15.136	15.136	0.000	0.000	0.000	0.000
199	A	222	LEU	0	0.006	-0.001	14.930	-0.260	-0.260	0.000	0.000	0.000	0.000
200	A	223	HIS	0	-0.036	0.011	19.609	-0.183	-0.183	0.000	0.000	0.000	0.000
201	A	224	PRO	0	-0.016	0.000	22.524	-0.217	-0.217	0.000	0.000	0.000	0.000
202	A	225	GLU	-1	-0.918	-0.966	25.552	10.567	10.567	0.000	0.000	0.000	0.000
203	A	226	ASP	-1	-0.921	-0.962	28.692	8.686	8.686	0.000	0.000	0.000	0.000
204	A	227	PHE	0	-0.017	-0.026	28.724	0.199	0.199	0.000	0.000	0.000	0.000
205	A	228	THR	0	-0.004	-0.005	30.910	-0.243	-0.243	0.000	0.000	0.000	0.000
206	A	229	PRO	0	-0.041	-0.026	32.282	0.215	0.215	0.000	0.000	0.000	0.000
207	A	230	GLN	0	0.010	0.022	30.744	-0.340	-0.340	0.000	0.000	0.000	0.000
208	A	231	MET	0	-0.069	-0.030	31.879	0.214	0.214	0.000	0.000	0.000	0.000
209	A	232	PHE	0	0.005	-0.005	31.599	-0.186	-0.186	0.000	0.000	0.000	0.000
210	A	233	PRO	0	-0.018	0.004	36.210	0.004	0.004	0.000	0.000	0.000	0.000
211	A	234	SER	0	-0.001	-0.010	39.026	-0.120	-0.120	0.000	0.000	0.000	0.000
212	A	235	GLN	0	0.098	0.016	41.212	0.123	0.123	0.000	0.000	0.000	0.000
213	A	236	ALA	0	-0.022	0.005	40.656	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	237	LYS	1	0.848	0.909	33.748	-8.781	-8.781	0.000	0.000	0.000	0.000
215	A	238	ALA	0	0.043	0.024	39.301	0.071	0.071	0.000	0.000	0.000	0.000
216	A	239	LYS	1	0.885	0.942	41.986	-6.863	-6.863	0.000	0.000	0.000	0.000
217	A	240	LEU	0	-0.030	-0.004	37.565	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	241	LEU	0	0.021	0.006	37.083	0.057	0.057	0.000	0.000	0.000	0.000
219	A	242	ARG	1	0.914	0.947	39.883	-6.708	-6.708	0.000	0.000	0.000	0.000
220	A	243	ASP	-1	-0.867	-0.938	43.010	6.869	6.869	0.000	0.000	0.000	0.000
221	A	244	ALA	0	0.009	0.017	38.410	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	245	PHE	0	-0.024	-0.038	38.040	0.083	0.083	0.000	0.000	0.000	0.000
223	A	246	ASN	0	-0.026	-0.019	41.602	-0.059	-0.059	0.000	0.000	0.000	0.000
224	A	247	ASN	0	0.004	0.008	41.669	-0.240	-0.240	0.000	0.000	0.000	0.000
225	A	248	GLU	-1	-0.827	-0.925	37.636	8.481	8.481	0.000	0.000	0.000	0.000
226	A	249	GLU	-1	-0.970	-0.997	41.579	6.558	6.558	0.000	0.000	0.000	0.000
227	A	250	ASP	-1	-0.898	-0.913	44.418	6.914	6.914	0.000	0.000	0.000	0.000
228	A	251	GLU	-1	-1.024	-1.025	42.243	7.269	7.269	0.000	0.000	0.000	0.000
229	A	252	ASP	-1	-0.981	-1.000	41.836	7.391	7.391	0.000	0.000	0.000	0.000
230	A	253	THR	0	-0.016	-0.007	40.215	0.076	0.076	0.000	0.000	0.000	0.000
231	A	254	PHE	0	-0.017	-0.012	37.337	0.276	0.276	0.000	0.000	0.000	0.000
232	A	255	PRO	0	0.032	-0.014	33.588	0.001	0.001	0.000	0.000	0.000	0.000
233	A	256	ASP	-1	-0.945	-0.968	33.959	8.651	8.651	0.000	0.000	0.000	0.000
234	A	257	ILE	0	-0.019	0.004	34.988	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	258	LEU	0	-0.050	-0.010	35.766	-0.182	-0.182	0.000	0.000	0.000	0.000
236	A	259	VAL	0	0.002	-0.010	34.543	0.197	0.197	0.000	0.000	0.000	0.000
237	A	260	PRO	0	0.018	0.001	30.777	0.160	0.160	0.000	0.000	0.000	0.000
238	A	261	ALA	0	0.052	0.049	30.693	0.368	0.368	0.000	0.000	0.000	0.000
239	A	262	TYR	0	0.017	-0.005	31.683	0.193	0.193	0.000	0.000	0.000	0.000
240	A	263	MET	0	-0.036	0.000	29.889	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	264	THR	0	0.042	0.019	26.212	0.330	0.330	0.000	0.000	0.000	0.000
242	A	265	ALA	0	-0.063	-0.027	28.097	0.260	0.260	0.000	0.000	0.000	0.000
243	A	266	HIS	0	0.025	0.032	30.181	-0.145	-0.145	0.000	0.000	0.000	0.000
244	A	267	SER	0	0.029	0.004	24.941	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	268	LYS	1	0.910	0.960	24.833	-11.528	-11.528	0.000	0.000	0.000	0.000
246	A	269	ASN	0	-0.024	-0.027	26.499	0.128	0.128	0.000	0.000	0.000	0.000
247	A	270	ARG	1	0.814	0.926	27.132	-10.337	-10.337	0.000	0.000	0.000	0.000
248	A	271	VAL	0	-0.011	-0.016	22.578	0.009	0.009	0.000	0.000	0.000	0.000
249	A	272	ARG	1	0.868	0.936	24.363	-11.288	-11.288	0.000	0.000	0.000	0.000
250	A	273	GLN	0	-0.039	0.003	26.794	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	274	GLU	-1	-0.942	-0.966	28.885	9.112	9.112	0.000	0.000	0.000	0.000
252	A	275	ASP	-1	-0.966	-0.983	31.434	8.610	8.610	0.000	0.000	0.000	0.000
253	A	276	TYR	0	-0.081	-0.080	26.332	-0.190	-0.190	0.000	0.000	0.000	0.000
254	A	277	THR	0	-0.045	-0.007	24.916	0.213	0.213	0.000	0.000	0.000	0.000
255	A	278	CYS	0	-0.023	-0.011	21.864	0.014	0.014	0.000	0.000	0.000	0.000
256	A	279	LEU	0	-0.006	-0.010	22.040	0.250	0.250	0.000	0.000	0.000	0.000
257	A	280	GLU	-1	-0.842	-0.950	15.768	16.364	16.364	0.000	0.000	0.000	0.000
258	A	281	VAL	0	0.063	0.023	17.574	0.552	0.552	0.000	0.000	0.000	0.000
259	A	282	GLU	-1	-0.749	-0.829	18.701	11.472	11.472	0.000	0.000	0.000	0.000
260	A	283	PHE	0	0.011	-0.002	15.957	0.057	0.057	0.000	0.000	0.000	0.000
261	A	284	ASP	-1	-0.729	-0.860	14.114	18.570	18.570	0.000	0.000	0.000	0.000
262	A	285	SER	0	-0.021	-0.022	15.980	0.533	0.533	0.000	0.000	0.000	0.000
263	A	286	GLN	0	-0.003	0.009	18.415	-0.336	-0.336	0.000	0.000	0.000	0.000
264	A	287	VAL	0	-0.015	0.002	14.328	-0.110	-0.110	0.000	0.000	0.000	0.000
265	A	288	ALA	0	-0.001	0.000	15.155	0.267	0.267	0.000	0.000	0.000	0.000
266	A	289	LEU	0	0.025	-0.006	16.321	0.011	0.011	0.000	0.000	0.000	0.000
267	A	290	GLU	-1	-0.894	-0.930	19.554	13.396	13.396	0.000	0.000	0.000	0.000
268	A	291	LYS	1	0.798	0.889	12.114	-22.680	-22.680	0.000	0.000	0.000	0.000
269	A	292	LEU	0	-0.016	0.002	17.195	-0.142	-0.142	0.000	0.000	0.000	0.000
270	A	293	MET	0	-0.045	-0.010	19.340	-0.378	-0.378	0.000	0.000	0.000	0.000
271	A	294	ASN	0	-0.061	-0.028	20.598	-0.943	-0.943	0.000	0.000	0.000	0.000
272	A	295	GLU	-1	-0.992	-0.985	17.254	18.039	18.039	0.000	0.000	0.000	0.000
273	A	296	HIS	0	-0.019	-0.011	18.268	-0.844	-0.844	0.000	0.000	0.000	0.000
274	A	297	GLU	-1	-0.894	-0.955	23.256	10.659	10.659	0.000	0.000	0.000	0.000
275	A	298	GLN	0	-0.087	-0.050	25.732	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	299	VAL	0	-0.005	0.005	22.382	-0.291	-0.291	0.000	0.000	0.000	0.000
277	A	300	GLU	-1	-0.801	-0.889	25.711	9.796	9.796	0.000	0.000	0.000	0.000
278	A	301	GLY	0	-0.008	-0.014	27.439	-0.176	-0.176	0.000	0.000	0.000	0.000
279	A	302	PHE	0	-0.051	-0.026	23.124	0.146	0.146	0.000	0.000	0.000	0.000
280	A	303	GLU	-1	-0.794	-0.900	26.886	9.449	9.449	0.000	0.000	0.000	0.000
281	A	304	VAL	0	-0.022	0.000	21.933	0.013	0.013	0.000	0.000	0.000	0.000
282	A	305	GLN	0	-0.088	-0.058	25.063	-0.511	-0.511	0.000	0.000	0.000	0.000
283	A	306	GLN	0	0.027	0.000	25.110	0.163	0.163	0.000	0.000	0.000	0.000
284	A	307	GLY	0	0.038	0.013	25.322	0.282	0.282	0.000	0.000	0.000	0.000
285	A	308	GLY	0	0.015	0.000	23.961	0.097	0.097	0.000	0.000	0.000	0.000
286	A	309	ILE	0	-0.022	-0.012	20.475	-0.055	-0.055	0.000	0.000	0.000	0.000
287	A	310	LEU	0	-0.016	0.018	25.037	-0.084	-0.084	0.000	0.000	0.000	0.000
288	A	311	VAL	0	0.013	-0.020	24.001	0.089	0.089	0.000	0.000	0.000	0.000
289	A	312	ALA	0	-0.005	0.003	27.311	-0.352	-0.352	0.000	0.000	0.000	0.000
290	A	313	LEU	0	-0.016	-0.010	25.261	0.337	0.337	0.000	0.000	0.000	0.000
291	A	314	LYS	1	0.988	1.008	29.220	-10.608	-10.608	0.000	0.000	0.000	0.000
292	A	315	LYS	1	0.837	0.913	31.566	-8.307	-8.307	0.000	0.000	0.000	0.000
293	A	316	ASP	-1	-0.910	-0.960	33.280	8.851	8.851	0.000	0.000	0.000	0.000
294	A	317	SER	0	-0.016	-0.013	27.877	0.297	0.297	0.000	0.000	0.000	0.000
295	A	318	PHE	0	-0.022	-0.001	27.764	0.444	0.444	0.000	0.000	0.000	0.000
296	A	319	PHE	0	-0.047	-0.042	28.077	0.241	0.241	0.000	0.000	0.000	0.000
297	A	320	ASP	-1	-0.828	-0.901	25.266	12.305	12.305	0.000	0.000	0.000	0.000
298	A	321	ASP	-1	-0.828	-0.930	23.895	12.358	12.358	0.000	0.000	0.000	0.000
299	A	322	GLU	-1	-0.902	-0.937	18.949	16.802	16.802	0.000	0.000	0.000	0.000
300	A	323	LEU	0	-0.006	-0.003	20.333	0.848	0.848	0.000	0.000	0.000	0.000
301	A	324	ILE	0	-0.027	-0.016	20.919	0.561	0.561	0.000	0.000	0.000	0.000
302	A	325	GLU	-1	-0.890	-0.957	16.713	18.238	18.238	0.000	0.000	0.000	0.000
303	A	326	LYS	1	0.896	0.952	16.362	-16.555	-16.555	0.000	0.000	0.000	0.000
304	A	327	ILE	0	0.014	0.006	16.250	0.898	0.898	0.000	0.000	0.000	0.000
305	A	328	ALA	0	0.004	-0.001	16.968	0.484	0.484	0.000	0.000	0.000	0.000
306	A	329	ILE	0	-0.014	-0.011	11.372	1.109	1.109	0.000	0.000	0.000	0.000
307	A	330	ALA	0	-0.002	0.023	11.966	1.952	1.952	0.000	0.000	0.000	0.000
308	A	331	ILE	0	0.026	0.002	13.022	0.620	0.620	0.000	0.000	0.000	0.000
309	A	332	ALA	0	-0.037	-0.018	11.928	0.363	0.363	0.000	0.000	0.000	0.000
310	A	333	THR	0	-0.095	-0.069	7.412	2.531	2.531	0.000	0.000	0.000	0.000
311	A	334	GLU	-1	-0.848	-0.921	8.741	25.841	25.841	0.000	0.000	0.000	0.000
312	A	335	SER	0	-0.044	0.005	11.271	-1.005	-1.005	0.000	0.000	0.000	0.000
313	A	336	ARG	1	0.803	0.898	9.795	-15.438	-15.438	0.000	0.000	0.000	0.000
314	A	337	GLN	0	-0.064	-0.018	10.067	0.785	0.785	0.000	0.000	0.000	0.000
315	A	338	SER	0	-0.049	-0.050	10.316	0.707	0.707	0.000	0.000	0.000	0.000
316	A	339	VAL	0	0.007	0.023	11.817	-1.010	-1.010	0.000	0.000	0.000	0.000
317	A	340	SER	0	-0.090	-0.061	14.301	0.739	0.739	0.000	0.000	0.000	0.000
318	A	341	SER	0	-0.033	-0.015	16.846	-0.496	-0.496	0.000	0.000	0.000	0.000
319	A	342	VAL	0	0.032	0.016	17.351	0.081	0.081	0.000	0.000	0.000	0.000
320	A	343	SER	0	-0.055	-0.018	20.341	-0.280	-0.280	0.000	0.000	0.000	0.000
321	A	344	PHE	0	0.022	0.005	20.255	0.042	0.042	0.000	0.000	0.000	0.000
322	A	345	ASP	-1	-0.816	-0.921	25.889	10.014	10.014	0.000	0.000	0.000	0.000
323	A	346	LEU	0	-0.012	0.008	29.637	-0.047	-0.047	0.000	0.000	0.000	0.000
324	A	347	LEU	0	-0.062	-0.041	31.849	-0.303	-0.303	0.000	0.000	0.000	0.000
325	A	348	LYS	1	0.977	0.992	34.507	-8.522	-8.522	0.000	0.000	0.000	0.000
326	A	349	LEU	0	0.025	0.011	37.889	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	350	GLY	0	-0.011	-0.004	40.758	-0.101	-0.101	0.000	0.000	0.000	0.000
328	A	351	PRO	0	-0.081	-0.048	42.771	-0.099	-0.099	0.000	0.000	0.000	0.000
329	A	352	GLY	0	0.082	0.050	45.980	0.095	0.095	0.000	0.000	0.000	0.000
330	A	353	ALA	0	-0.013	-0.019	48.349	-0.038	-0.038	0.000	0.000	0.000	0.000
331	A	354	SER	0	-0.079	-0.052	49.155	-0.186	-0.186	0.000	0.000	0.000	0.000
332	A	355	LEU	0	-0.008	0.018	51.199	0.078	0.078	0.000	0.000	0.000	0.000
333	A	356	VAL	0	0.007	-0.005	49.169	0.003	0.003	0.000	0.000	0.000	0.000
334	A	357	THR	0	-0.005	-0.040	52.424	-0.116	-0.116	0.000	0.000	0.000	0.000
335	A	358	LEU	0	0.018	-0.028	53.746	0.093	0.093	0.000	0.000	0.000	0.000
336	A	359	ALA	0	0.001	0.008	55.103	0.023	0.023	0.000	0.000	0.000	0.000
337	A	360	ASN	0	-0.010	0.030	52.495	0.106	0.106	0.000	0.000	0.000	0.000
338	A	361	SER	0	0.055	0.023	50.054	0.133	0.133	0.000	0.000	0.000	0.000
339	A	362	ARG	1	0.939	0.968	46.699	-6.476	-6.476	0.000	0.000	0.000	0.000
340	A	363	ARG	1	0.925	0.978	48.189	-6.188	-6.188	0.000	0.000	0.000	0.000
341	A	364	PHE	0	-0.023	-0.015	43.985	0.016	0.016	0.000	0.000	0.000	0.000
342	A	365	GLU	-1	-0.920	-0.961	40.739	7.662	7.662	0.000	0.000	0.000	0.000
343	A	366	PRO	0	-0.019	-0.017	39.053	0.034	0.034	0.000	0.000	0.000	0.000
344	A	367	GLU	-1	-0.854	-0.928	35.787	8.188	8.188	0.000	0.000	0.000	0.000
345	A	368	CYS	0	-0.035	0.002	32.870	0.033	0.033	0.000	0.000	0.000	0.000
346	A	369	ARG	1	0.928	0.957	27.542	-10.680	-10.680	0.000	0.000	0.000	0.000
347	A	370	VAL	0	0.021	0.012	24.597	-0.120	-0.120	0.000	0.000	0.000	0.000
348	A	371	VAL	0	-0.032	-0.018	23.142	0.186	0.186	0.000	0.000	0.000	0.000
349	A	372	LEU	0	0.047	0.028	18.429	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	373	GLN	0	-0.002	0.011	19.106	0.492	0.492	0.000	0.000	0.000	0.000
351	A	374	ILE	0	-0.023	-0.019	12.858	0.708	0.708	0.000	0.000	0.000	0.000
352	A	375	GLU	-1	-0.894	-0.944	10.942	22.366	22.366	0.000	0.000	0.000	0.000
353	A	376	VAL	0	0.037	0.025	8.183	2.038	2.038	0.000	0.000	0.000	0.000
354	A	377	LYS	1	0.923	0.959	7.781	-25.896	-25.896	0.000	0.000	0.000	0.000
355	A	378	PRO	0	0.033	0.015	4.284	3.867	3.911	-0.001	-0.045	0.003	0.000
356	A	379	VAL	0	-0.066	-0.030	2.308	-4.292	-4.061	2.806	-0.926	-2.111	0.004
357	A	380	SER	0	0.012	0.011	2.603	-9.351	-4.413	0.874	-2.869	-2.943	0.002

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:GLU)