FMO DATABASE

FMODB ID: V53J1

Calculation Name: 3F02-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F02

Chain ID: A

ChEMBL ID:

UniProt ID: Q99574

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	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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5004677.923951
FMO2-HF: Nuclear repulsion	4873055.094193
FMO2-HF: Total energy	-131622.829758
FMO2-MP2: Total energy	-132004.57357

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:24:GLU)

Summations of interaction energy for fragment #1(A:24: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.
166.317	171.25	1.204	-2.147	-3.991	0.007

Interaction energy analysis for fragmet #1(A:24:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.927 / q_NPA : -0.969

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	26	ILE	0	0.017	-0.003	3.025	-11.457	-8.625	0.146	-1.189	-1.789	0.006
4	A	27	ALA	0	0.020	0.044	2.419	-6.274	-5.293	1.050	-0.743	-1.289	0.001
5	A	28	ASP	-1	-0.832	-0.928	4.165	36.563	37.049	0.002	-0.089	-0.399	0.000
6	A	29	LEU	0	-0.079	-0.029	6.314	-4.096	-4.096	0.000	0.000	0.000	0.000
7	A	30	SER	0	-0.005	-0.050	6.704	-3.404	-3.404	0.000	0.000	0.000	0.000
8	A	31	VAL	0	0.001	0.012	8.471	-2.146	-2.146	0.000	0.000	0.000	0.000
9	A	32	ASN	0	-0.047	-0.030	9.237	-3.228	-3.228	0.000	0.000	0.000	0.000
10	A	33	MET	0	-0.061	-0.027	11.956	-1.283	-1.283	0.000	0.000	0.000	0.000
11	A	34	TYR	0	-0.011	-0.022	13.048	-0.984	-0.984	0.000	0.000	0.000	0.000
12	A	35	ASN	0	0.034	0.017	13.825	-1.854	-1.854	0.000	0.000	0.000	0.000
13	A	36	ARG	1	0.773	0.866	16.402	-14.135	-14.135	0.000	0.000	0.000	0.000
14	A	37	LEU	0	0.008	-0.007	16.485	-0.702	-0.702	0.000	0.000	0.000	0.000
15	A	38	ARG	1	0.863	0.930	17.518	-15.288	-15.288	0.000	0.000	0.000	0.000
16	A	39	ALA	0	-0.099	-0.037	20.642	-0.561	-0.561	0.000	0.000	0.000	0.000
17	A	40	THR	0	-0.075	-0.050	22.447	-0.404	-0.404	0.000	0.000	0.000	0.000
18	A	41	GLY	0	0.047	0.034	23.694	-0.363	-0.363	0.000	0.000	0.000	0.000
19	A	42	GLU	-1	-0.983	-0.986	24.724	9.740	9.740	0.000	0.000	0.000	0.000
20	A	43	ASP	-1	-0.957	-0.974	26.331	9.933	9.933	0.000	0.000	0.000	0.000
21	A	44	GLU	-1	-0.987	-0.975	25.511	10.149	10.149	0.000	0.000	0.000	0.000
22	A	45	ASN	0	-0.066	-0.041	23.897	0.429	0.429	0.000	0.000	0.000	0.000
23	A	46	ILE	0	0.006	-0.006	18.037	0.179	0.179	0.000	0.000	0.000	0.000
24	A	47	LEU	0	-0.054	-0.023	17.443	0.189	0.189	0.000	0.000	0.000	0.000
25	A	48	PHE	0	-0.025	-0.015	11.850	-0.116	-0.116	0.000	0.000	0.000	0.000
26	A	49	SER	0	0.034	0.017	12.935	0.903	0.903	0.000	0.000	0.000	0.000
27	A	50	PRO	0	0.054	0.019	8.319	-0.309	-0.309	0.000	0.000	0.000	0.000
28	A	51	LEU	0	0.022	0.017	8.058	0.713	0.713	0.000	0.000	0.000	0.000
29	A	52	SER	0	0.038	0.005	9.628	-0.167	-0.167	0.000	0.000	0.000	0.000
30	A	53	ILE	0	-0.063	-0.023	12.388	-0.417	-0.417	0.000	0.000	0.000	0.000
31	A	54	ALA	0	0.035	0.013	8.674	-0.307	-0.307	0.000	0.000	0.000	0.000
32	A	55	LEU	0	-0.014	0.001	10.617	-0.211	-0.211	0.000	0.000	0.000	0.000
33	A	56	ALA	0	-0.016	-0.007	12.797	-0.692	-0.692	0.000	0.000	0.000	0.000
34	A	57	MET	0	0.004	-0.007	13.181	-0.875	-0.875	0.000	0.000	0.000	0.000
35	A	58	GLY	0	0.031	0.024	13.598	0.107	0.107	0.000	0.000	0.000	0.000
36	A	59	MET	0	-0.039	-0.021	14.165	-0.870	-0.870	0.000	0.000	0.000	0.000
37	A	60	MET	0	-0.001	0.000	17.645	-0.820	-0.820	0.000	0.000	0.000	0.000
38	A	61	GLH	0	-0.065	-0.055	14.021	-0.358	-0.358	0.000	0.000	0.000	0.000
39	A	62	LEU	0	-0.030	-0.010	17.690	-0.335	-0.335	0.000	0.000	0.000	0.000
40	A	63	GLY	0	0.014	-0.002	19.674	-0.620	-0.620	0.000	0.000	0.000	0.000
41	A	64	ALA	0	-0.049	-0.002	20.247	-0.610	-0.610	0.000	0.000	0.000	0.000
42	A	65	GLN	0	-0.012	-0.021	22.203	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	66	GLY	0	0.019	-0.002	23.560	-0.145	-0.145	0.000	0.000	0.000	0.000
44	A	67	SER	0	-0.088	-0.078	22.034	0.755	0.755	0.000	0.000	0.000	0.000
45	A	68	THR	0	0.022	-0.002	21.581	0.360	0.360	0.000	0.000	0.000	0.000
46	A	69	GLN	0	-0.040	-0.021	18.060	0.605	0.605	0.000	0.000	0.000	0.000
47	A	70	LYS	1	0.956	0.981	17.517	-14.540	-14.540	0.000	0.000	0.000	0.000
48	A	71	GLU	-1	-0.764	-0.857	16.572	15.927	15.927	0.000	0.000	0.000	0.000
49	A	72	ILE	0	0.043	0.023	14.747	0.807	0.807	0.000	0.000	0.000	0.000
50	A	73	ARG	1	0.826	0.898	11.485	-23.202	-23.202	0.000	0.000	0.000	0.000
51	A	74	HIS	1	0.856	0.925	11.642	-19.788	-19.788	0.000	0.000	0.000	0.000
52	A	75	SER	0	-0.041	-0.029	11.409	1.428	1.428	0.000	0.000	0.000	0.000
53	A	76	MET	0	-0.057	-0.017	9.750	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	77	GLY	0	0.025	0.030	7.256	3.010	3.010	0.000	0.000	0.000	0.000
55	A	78	TYR	0	0.000	-0.027	7.156	4.789	4.789	0.000	0.000	0.000	0.000
56	A	79	ASP	-1	-0.869	-0.906	9.322	23.113	23.113	0.000	0.000	0.000	0.000
57	A	80	SER	0	0.004	0.002	5.862	-2.504	-2.504	0.000	0.000	0.000	0.000
58	A	81	LEU	0	0.019	0.002	4.008	-6.226	-5.862	0.002	-0.083	-0.283	0.000
59	A	82	LYS	1	0.851	0.946	7.065	-28.715	-28.715	0.000	0.000	0.000	0.000
60	A	83	ASN	0	-0.022	-0.016	9.700	0.341	0.341	0.000	0.000	0.000	0.000
61	A	84	GLY	0	0.022	0.040	12.659	-1.998	-1.998	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.923	-0.972	12.459	21.535	21.535	0.000	0.000	0.000	0.000
63	A	86	GLU	-1	-0.630	-0.794	9.216	26.464	26.464	0.000	0.000	0.000	0.000
64	A	87	PHE	0	-0.036	-0.027	10.111	0.091	0.091	0.000	0.000	0.000	0.000
65	A	88	SER	0	-0.098	-0.058	11.387	-0.921	-0.921	0.000	0.000	0.000	0.000
66	A	89	PHE	0	0.079	0.041	3.910	0.393	0.663	0.004	-0.043	-0.231	0.000
67	A	90	LEU	0	-0.019	-0.009	8.695	-1.118	-1.118	0.000	0.000	0.000	0.000
68	A	91	LYS	1	0.911	0.947	10.239	-17.574	-17.574	0.000	0.000	0.000	0.000
69	A	92	GLU	-1	-1.025	-0.983	8.998	25.099	25.099	0.000	0.000	0.000	0.000
70	A	93	PHE	0	-0.041	-0.026	6.546	-0.360	-0.360	0.000	0.000	0.000	0.000
71	A	104	TYR	0	-0.032	-0.025	16.896	-0.189	-0.189	0.000	0.000	0.000	0.000
72	A	105	VAL	0	-0.066	-0.035	21.546	-0.092	-0.092	0.000	0.000	0.000	0.000
73	A	106	MET	0	0.076	0.032	13.820	0.165	0.165	0.000	0.000	0.000	0.000
74	A	107	LYS	1	0.851	0.931	18.301	-12.004	-12.004	0.000	0.000	0.000	0.000
75	A	108	ILE	0	0.071	0.032	12.844	0.140	0.140	0.000	0.000	0.000	0.000
76	A	109	ALA	0	-0.015	0.008	17.176	-0.259	-0.259	0.000	0.000	0.000	0.000
77	A	110	ASN	0	0.035	0.005	16.381	0.386	0.386	0.000	0.000	0.000	0.000
78	A	111	SER	0	-0.038	-0.013	20.268	-0.498	-0.498	0.000	0.000	0.000	0.000
79	A	112	LEU	0	0.003	0.005	23.405	0.246	0.246	0.000	0.000	0.000	0.000
80	A	113	PHE	0	-0.018	-0.013	25.537	-0.429	-0.429	0.000	0.000	0.000	0.000
81	A	114	VAL	0	0.036	0.010	28.788	0.177	0.177	0.000	0.000	0.000	0.000
82	A	115	GLN	0	0.069	0.047	30.953	-0.113	-0.113	0.000	0.000	0.000	0.000
83	A	116	ASN	0	0.006	-0.015	34.380	0.070	0.070	0.000	0.000	0.000	0.000
84	A	117	GLY	0	-0.028	-0.011	37.244	-0.107	-0.107	0.000	0.000	0.000	0.000
85	A	118	PHE	0	-0.024	-0.009	30.148	-0.073	-0.073	0.000	0.000	0.000	0.000
86	A	119	HIS	0	-0.021	-0.017	34.042	0.244	0.244	0.000	0.000	0.000	0.000
87	A	120	VAL	0	-0.033	-0.007	27.899	0.133	0.133	0.000	0.000	0.000	0.000
88	A	121	ASN	0	0.016	0.005	27.947	-0.464	-0.464	0.000	0.000	0.000	0.000
89	A	122	GLU	-1	-0.851	-0.938	28.413	9.850	9.850	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.935	-0.966	24.990	12.514	12.514	0.000	0.000	0.000	0.000
91	A	124	PHE	0	0.017	0.009	22.288	0.474	0.474	0.000	0.000	0.000	0.000
92	A	125	LEU	0	-0.010	-0.009	23.715	0.441	0.441	0.000	0.000	0.000	0.000
93	A	126	GLN	0	-0.054	-0.028	24.891	0.140	0.140	0.000	0.000	0.000	0.000
94	A	127	MET	0	0.005	0.005	20.246	0.553	0.553	0.000	0.000	0.000	0.000
95	A	128	MET	0	0.027	0.037	20.081	0.855	0.855	0.000	0.000	0.000	0.000
96	A	129	LYS	1	0.934	0.969	20.662	-10.560	-10.560	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.882	0.956	18.746	-14.890	-14.890	0.000	0.000	0.000	0.000
98	A	131	TYR	0	-0.024	-0.055	15.587	-0.205	-0.205	0.000	0.000	0.000	0.000
99	A	132	PHE	0	0.052	0.036	13.511	0.629	0.629	0.000	0.000	0.000	0.000
100	A	133	ASN	0	-0.062	-0.013	17.784	-0.652	-0.652	0.000	0.000	0.000	0.000
101	A	134	ALA	0	0.007	0.011	21.019	-0.303	-0.303	0.000	0.000	0.000	0.000
102	A	135	ALA	0	-0.016	-0.004	22.312	-0.392	-0.392	0.000	0.000	0.000	0.000
103	A	136	VAL	0	-0.020	-0.017	25.710	0.158	0.158	0.000	0.000	0.000	0.000
104	A	137	ASN	0	-0.027	-0.001	28.122	-0.552	-0.552	0.000	0.000	0.000	0.000
105	A	138	HIS	0	0.008	0.008	30.963	0.046	0.046	0.000	0.000	0.000	0.000
106	A	139	VAL	0	-0.003	-0.001	32.461	-0.183	-0.183	0.000	0.000	0.000	0.000
107	A	140	ASP	-1	-0.773	-0.874	35.173	7.473	7.473	0.000	0.000	0.000	0.000
108	A	141	PHE	0	0.011	-0.013	30.015	-0.061	-0.061	0.000	0.000	0.000	0.000
109	A	142	SER	0	-0.021	-0.019	36.010	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	143	GLN	0	-0.122	-0.060	39.192	-0.213	-0.213	0.000	0.000	0.000	0.000
111	A	144	ASN	0	0.052	0.008	37.022	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	145	VAL	0	-0.003	-0.009	36.495	0.180	0.180	0.000	0.000	0.000	0.000
113	A	146	ALA	0	0.002	0.002	37.186	0.120	0.120	0.000	0.000	0.000	0.000
114	A	147	VAL	0	0.016	0.011	32.674	0.117	0.117	0.000	0.000	0.000	0.000
115	A	148	ALA	0	0.027	0.019	32.490	0.258	0.258	0.000	0.000	0.000	0.000
116	A	149	ASN	0	-0.023	-0.017	32.382	0.274	0.274	0.000	0.000	0.000	0.000
117	A	150	TYR	0	-0.064	-0.020	31.761	0.036	0.036	0.000	0.000	0.000	0.000
118	A	151	ILE	0	0.010	-0.003	27.338	0.184	0.184	0.000	0.000	0.000	0.000
119	A	152	ASN	0	0.033	-0.005	28.393	0.547	0.547	0.000	0.000	0.000	0.000
120	A	153	LYS	1	0.838	0.935	29.392	-8.618	-8.618	0.000	0.000	0.000	0.000
121	A	154	TRP	0	0.008	0.002	21.470	0.070	0.070	0.000	0.000	0.000	0.000
122	A	155	VAL	0	0.056	0.025	24.158	0.273	0.273	0.000	0.000	0.000	0.000
123	A	156	GLU	-1	-0.854	-0.897	25.400	8.942	8.942	0.000	0.000	0.000	0.000
124	A	157	ASN	0	-0.059	-0.045	27.517	-0.078	-0.078	0.000	0.000	0.000	0.000
125	A	158	ASN	0	-0.093	-0.054	22.623	0.211	0.211	0.000	0.000	0.000	0.000
126	A	159	THR	0	-0.017	-0.020	21.724	0.411	0.411	0.000	0.000	0.000	0.000
127	A	160	ASN	0	-0.035	-0.017	23.880	-0.305	-0.305	0.000	0.000	0.000	0.000
128	A	161	ASN	0	-0.015	-0.017	26.944	-0.281	-0.281	0.000	0.000	0.000	0.000
129	A	162	LEU	0	0.002	0.013	23.924	-0.241	-0.241	0.000	0.000	0.000	0.000
130	A	163	VAL	0	-0.028	-0.001	22.287	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	164	LYS	1	0.888	0.940	25.743	-9.396	-9.396	0.000	0.000	0.000	0.000
132	A	165	ASP	-1	-0.909	-0.965	28.395	8.787	8.787	0.000	0.000	0.000	0.000
133	A	166	LEU	0	-0.003	0.019	22.880	0.077	0.077	0.000	0.000	0.000	0.000
134	A	167	VAL	0	-0.017	-0.004	26.876	0.089	0.089	0.000	0.000	0.000	0.000
135	A	168	SER	0	0.007	-0.010	29.433	-0.332	-0.332	0.000	0.000	0.000	0.000
136	A	169	PRO	0	0.052	0.008	33.142	0.074	0.074	0.000	0.000	0.000	0.000
137	A	170	ARG	1	0.895	0.953	33.620	-8.344	-8.344	0.000	0.000	0.000	0.000
138	A	171	ASP	-1	-0.866	-0.922	30.671	9.382	9.382	0.000	0.000	0.000	0.000
139	A	172	PHE	0	-0.024	-0.009	29.569	0.182	0.182	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.830	-0.936	34.547	7.950	7.950	0.000	0.000	0.000	0.000
141	A	174	ALA	0	-0.001	-0.002	36.575	0.142	0.142	0.000	0.000	0.000	0.000
142	A	175	ALA	0	0.008	0.028	35.901	0.020	0.020	0.000	0.000	0.000	0.000
143	A	176	THR	0	-0.038	-0.023	31.046	0.343	0.343	0.000	0.000	0.000	0.000
144	A	177	TYR	0	-0.028	-0.022	31.568	-0.188	-0.188	0.000	0.000	0.000	0.000
145	A	178	LEU	0	0.001	-0.005	25.369	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	179	ALA	0	-0.005	0.014	26.114	0.059	0.059	0.000	0.000	0.000	0.000
147	A	180	LEU	0	-0.003	-0.001	20.900	-0.109	-0.109	0.000	0.000	0.000	0.000
148	A	181	ILE	0	-0.022	-0.012	21.229	0.104	0.104	0.000	0.000	0.000	0.000
149	A	182	ASN	0	0.003	-0.018	15.516	0.354	0.354	0.000	0.000	0.000	0.000
150	A	183	ALA	0	0.012	0.012	18.524	-0.288	-0.288	0.000	0.000	0.000	0.000
151	A	184	VAL	0	0.008	0.006	13.530	0.344	0.344	0.000	0.000	0.000	0.000
152	A	185	TYR	0	-0.063	-0.059	16.782	-0.402	-0.402	0.000	0.000	0.000	0.000
153	A	186	PHE	0	0.007	0.000	16.848	0.338	0.338	0.000	0.000	0.000	0.000
154	A	187	LYS	1	0.908	0.947	18.981	-10.499	-10.499	0.000	0.000	0.000	0.000
155	A	188	GLY	0	0.015	0.012	21.373	0.124	0.124	0.000	0.000	0.000	0.000
156	A	189	ASN	0	-0.033	-0.008	22.317	-0.177	-0.177	0.000	0.000	0.000	0.000
157	A	190	TRP	0	-0.010	-0.009	20.469	0.531	0.531	0.000	0.000	0.000	0.000
158	A	191	LYS	1	0.784	0.898	20.219	-13.353	-13.353	0.000	0.000	0.000	0.000
159	A	192	SER	0	-0.080	-0.045	25.055	-0.436	-0.436	0.000	0.000	0.000	0.000
160	A	193	GLN	0	-0.014	0.010	27.386	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	194	PHE	0	0.008	0.015	26.098	-0.195	-0.195	0.000	0.000	0.000	0.000
162	A	195	ARG	1	0.894	0.939	31.143	-7.806	-7.806	0.000	0.000	0.000	0.000
163	A	196	PRO	0	0.068	0.025	34.444	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	197	GLU	-1	-0.884	-0.934	36.062	7.472	7.472	0.000	0.000	0.000	0.000
165	A	198	ASN	0	-0.051	-0.041	35.770	-0.164	-0.164	0.000	0.000	0.000	0.000
166	A	199	THR	0	-0.053	-0.034	34.195	0.117	0.117	0.000	0.000	0.000	0.000
167	A	200	ARG	1	0.853	0.929	36.160	-7.838	-7.838	0.000	0.000	0.000	0.000
168	A	201	THR	0	-0.006	-0.007	36.653	0.203	0.203	0.000	0.000	0.000	0.000
169	A	202	PHE	0	-0.023	-0.008	35.123	-0.140	-0.140	0.000	0.000	0.000	0.000
170	A	203	SER	0	-0.011	-0.011	36.505	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	204	PHE	0	-0.023	-0.006	27.699	0.099	0.099	0.000	0.000	0.000	0.000
172	A	205	THR	0	-0.007	-0.033	32.935	-0.129	-0.129	0.000	0.000	0.000	0.000
173	A	206	LYS	1	0.840	0.920	30.881	-8.457	-8.457	0.000	0.000	0.000	0.000
174	A	207	ASP	-1	-0.772	-0.892	27.351	10.334	10.334	0.000	0.000	0.000	0.000
175	A	208	ASP	-1	-0.830	-0.879	30.674	8.577	8.577	0.000	0.000	0.000	0.000
176	A	209	GLU	-1	-0.986	-1.000	33.730	7.762	7.762	0.000	0.000	0.000	0.000
177	A	210	SER	0	-0.143	-0.081	35.319	-0.231	-0.231	0.000	0.000	0.000	0.000
178	A	211	GLU	-1	-0.846	-0.919	35.484	7.985	7.985	0.000	0.000	0.000	0.000
179	A	212	VAL	0	-0.060	-0.029	33.775	-0.178	-0.178	0.000	0.000	0.000	0.000
180	A	213	GLN	0	0.003	0.020	36.187	0.197	0.197	0.000	0.000	0.000	0.000
181	A	214	ILE	0	0.024	0.007	32.349	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	215	PRO	0	-0.047	-0.021	33.064	-0.150	-0.150	0.000	0.000	0.000	0.000
183	A	216	MET	0	0.023	0.017	31.226	0.376	0.376	0.000	0.000	0.000	0.000
184	A	217	MET	0	-0.019	0.014	27.130	-0.315	-0.315	0.000	0.000	0.000	0.000
185	A	218	TYR	0	-0.087	-0.079	31.597	0.048	0.048	0.000	0.000	0.000	0.000
186	A	219	GLN	0	-0.027	-0.015	28.033	-0.191	-0.191	0.000	0.000	0.000	0.000
187	A	220	GLN	0	-0.042	-0.011	30.915	0.191	0.191	0.000	0.000	0.000	0.000
188	A	221	GLY	0	0.019	0.003	28.796	-0.162	-0.162	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.960	-0.981	26.918	10.137	10.137	0.000	0.000	0.000	0.000
190	A	223	PHE	0	0.014	0.008	22.773	0.233	0.233	0.000	0.000	0.000	0.000
191	A	224	TYR	0	0.001	-0.004	18.950	-0.548	-0.548	0.000	0.000	0.000	0.000
192	A	225	TYR	0	-0.028	-0.040	20.499	0.173	0.173	0.000	0.000	0.000	0.000
193	A	226	GLY	0	0.036	0.020	20.199	0.077	0.077	0.000	0.000	0.000	0.000
194	A	227	GLU	-1	-0.865	-0.893	21.157	10.928	10.928	0.000	0.000	0.000	0.000
195	A	228	PHE	0	0.008	0.010	16.235	0.333	0.333	0.000	0.000	0.000	0.000
196	A	229	SER	0	0.009	-0.003	20.874	-0.561	-0.561	0.000	0.000	0.000	0.000
197	A	230	ASP	-1	-0.724	-0.834	20.964	12.061	12.061	0.000	0.000	0.000	0.000
198	A	231	GLY	0	-0.019	-0.003	22.894	0.106	0.106	0.000	0.000	0.000	0.000
199	A	232	SER	0	-0.118	-0.094	23.486	-0.399	-0.399	0.000	0.000	0.000	0.000
200	A	233	ASN	0	-0.084	-0.061	24.118	-0.195	-0.195	0.000	0.000	0.000	0.000
201	A	234	GLU	-1	-0.765	-0.846	27.546	9.205	9.205	0.000	0.000	0.000	0.000
202	A	235	ALA	0	-0.026	-0.022	30.037	0.184	0.184	0.000	0.000	0.000	0.000
203	A	236	GLY	0	0.014	0.011	30.856	-0.079	-0.079	0.000	0.000	0.000	0.000
204	A	237	GLY	0	-0.054	-0.005	28.029	0.131	0.131	0.000	0.000	0.000	0.000
205	A	238	ILE	0	-0.049	-0.035	24.572	0.467	0.467	0.000	0.000	0.000	0.000
206	A	239	TYR	0	0.003	0.015	17.342	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	240	GLN	0	-0.027	-0.026	22.314	0.180	0.180	0.000	0.000	0.000	0.000
208	A	241	VAL	0	0.040	0.015	15.907	0.237	0.237	0.000	0.000	0.000	0.000
209	A	242	LEU	0	-0.037	-0.021	19.301	-0.354	-0.354	0.000	0.000	0.000	0.000
210	A	243	GLU	-1	-0.854	-0.906	14.806	17.769	17.769	0.000	0.000	0.000	0.000
211	A	244	ILE	0	-0.008	-0.011	18.420	-0.517	-0.517	0.000	0.000	0.000	0.000
212	A	245	PRO	0	-0.032	-0.020	18.757	0.314	0.314	0.000	0.000	0.000	0.000
213	A	246	TYR	0	0.046	-0.004	17.457	-0.472	-0.472	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.890	-0.971	20.734	10.460	10.460	0.000	0.000	0.000	0.000
215	A	248	GLY	0	-0.033	-0.021	20.852	0.243	0.243	0.000	0.000	0.000	0.000
216	A	249	ASP	-1	-0.938	-0.975	19.250	12.891	12.891	0.000	0.000	0.000	0.000
217	A	250	GLU	-1	-0.931	-0.943	14.799	17.260	17.260	0.000	0.000	0.000	0.000
218	A	251	ILE	0	-0.018	0.002	13.419	0.966	0.966	0.000	0.000	0.000	0.000
219	A	252	SER	0	-0.052	-0.062	14.399	-0.751	-0.751	0.000	0.000	0.000	0.000
220	A	253	MET	0	-0.007	0.016	14.926	0.333	0.333	0.000	0.000	0.000	0.000
221	A	254	MET	0	-0.009	0.000	12.663	-0.292	-0.292	0.000	0.000	0.000	0.000
222	A	255	LEU	0	-0.035	-0.015	16.233	-0.054	-0.054	0.000	0.000	0.000	0.000
223	A	256	VAL	0	0.022	0.002	15.778	0.041	0.041	0.000	0.000	0.000	0.000
224	A	257	LEU	0	-0.021	-0.001	19.090	-0.202	-0.202	0.000	0.000	0.000	0.000
225	A	258	SER	0	0.008	-0.003	22.669	0.197	0.197	0.000	0.000	0.000	0.000
226	A	259	ARG	1	0.815	0.896	24.531	-10.366	-10.366	0.000	0.000	0.000	0.000
227	A	260	GLN	0	0.044	0.011	27.970	0.046	0.046	0.000	0.000	0.000	0.000
228	A	261	GLU	-1	-0.948	-0.979	30.587	9.210	9.210	0.000	0.000	0.000	0.000
229	A	262	VAL	0	-0.060	-0.032	26.296	-0.078	-0.078	0.000	0.000	0.000	0.000
230	A	263	PRO	0	0.061	0.055	27.336	0.179	0.179	0.000	0.000	0.000	0.000
231	A	264	LEU	0	0.097	0.054	20.372	0.405	0.405	0.000	0.000	0.000	0.000
232	A	265	ALA	0	0.026	0.004	22.220	0.600	0.600	0.000	0.000	0.000	0.000
233	A	266	THR	0	-0.083	-0.063	22.931	0.240	0.240	0.000	0.000	0.000	0.000
234	A	267	LEU	0	0.014	-0.002	19.563	0.313	0.313	0.000	0.000	0.000	0.000
235	A	268	GLU	-1	-0.789	-0.863	18.068	14.630	14.630	0.000	0.000	0.000	0.000
236	A	269	PRO	0	-0.052	-0.013	17.049	1.013	1.013	0.000	0.000	0.000	0.000
237	A	270	LEU	0	-0.055	-0.031	16.680	1.032	1.032	0.000	0.000	0.000	0.000
238	A	271	VAL	0	-0.025	-0.002	12.098	1.284	1.284	0.000	0.000	0.000	0.000
239	A	272	LYS	1	0.896	0.942	10.237	-18.870	-18.870	0.000	0.000	0.000	0.000
240	A	273	ALA	0	0.077	0.036	5.057	-0.586	-0.586	0.000	0.000	0.000	0.000
241	A	274	GLN	0	-0.015	-0.010	6.963	1.570	1.570	0.000	0.000	0.000	0.000
242	A	275	LEU	0	0.011	0.009	7.795	-0.517	-0.517	0.000	0.000	0.000	0.000
243	A	276	VAL	0	0.001	0.008	7.694	-0.973	-0.973	0.000	0.000	0.000	0.000
244	A	277	GLU	-1	-0.877	-0.931	6.501	32.229	32.229	0.000	0.000	0.000	0.000
245	A	278	GLU	-1	-0.953	-0.971	8.463	18.386	18.386	0.000	0.000	0.000	0.000
246	A	279	TRP	0	0.018	-0.016	11.843	-1.218	-1.218	0.000	0.000	0.000	0.000
247	A	280	ALA	0	0.016	0.010	10.304	-1.247	-1.247	0.000	0.000	0.000	0.000
248	A	281	ASN	0	-0.139	-0.077	9.909	-1.895	-1.895	0.000	0.000	0.000	0.000
249	A	282	SER	0	-0.052	-0.036	13.725	-1.005	-1.005	0.000	0.000	0.000	0.000
250	A	283	VAL	0	-0.062	0.000	15.861	-1.258	-1.258	0.000	0.000	0.000	0.000
251	A	284	LYS	1	0.877	0.928	18.446	-11.476	-11.476	0.000	0.000	0.000	0.000
252	A	285	LYS	1	0.868	0.940	21.602	-11.558	-11.558	0.000	0.000	0.000	0.000
253	A	286	GLN	0	-0.022	-0.023	23.416	-0.259	-0.259	0.000	0.000	0.000	0.000
254	A	287	LYS	1	0.923	0.967	26.694	-8.777	-8.777	0.000	0.000	0.000	0.000
255	A	288	VAL	0	-0.005	0.006	25.187	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	289	GLU	-1	-0.818	-0.872	28.608	8.464	8.464	0.000	0.000	0.000	0.000
257	A	290	VAL	0	0.005	-0.001	26.179	0.166	0.166	0.000	0.000	0.000	0.000
258	A	291	TYR	0	0.001	-0.008	28.917	-0.371	-0.371	0.000	0.000	0.000	0.000
259	A	292	LEU	0	0.030	0.009	24.238	0.252	0.252	0.000	0.000	0.000	0.000
260	A	293	PRO	0	0.020	0.002	27.200	-0.236	-0.236	0.000	0.000	0.000	0.000
261	A	294	ARG	1	0.862	0.932	27.621	-8.203	-8.203	0.000	0.000	0.000	0.000
262	A	295	PHE	0	-0.057	-0.031	22.192	-0.203	-0.203	0.000	0.000	0.000	0.000
263	A	296	THR	0	0.042	0.014	25.894	0.081	0.081	0.000	0.000	0.000	0.000
264	A	297	VAL	0	-0.034	-0.013	22.355	-0.121	-0.121	0.000	0.000	0.000	0.000
265	A	298	GLU	-1	-0.909	-0.963	23.638	10.042	10.042	0.000	0.000	0.000	0.000
266	A	299	GLN	0	0.044	0.020	20.772	0.436	0.436	0.000	0.000	0.000	0.000
267	A	300	GLU	-1	-0.872	-0.920	22.324	10.658	10.658	0.000	0.000	0.000	0.000
268	A	301	ILE	0	0.015	0.005	17.458	-0.029	-0.029	0.000	0.000	0.000	0.000
269	A	302	ASP	-1	-0.837	-0.915	22.046	11.606	11.606	0.000	0.000	0.000	0.000
270	A	303	LEU	0	0.014	-0.017	16.327	0.424	0.424	0.000	0.000	0.000	0.000
271	A	304	LYS	1	0.814	0.900	19.520	-10.631	-10.631	0.000	0.000	0.000	0.000
272	A	305	ASP	-1	-0.836	-0.879	21.588	13.084	13.084	0.000	0.000	0.000	0.000
273	A	306	VAL	0	0.042	0.019	15.989	0.435	0.435	0.000	0.000	0.000	0.000
274	A	307	LEU	0	0.009	-0.012	15.299	0.734	0.734	0.000	0.000	0.000	0.000
275	A	308	LYS	1	0.942	0.969	17.754	-11.402	-11.402	0.000	0.000	0.000	0.000
276	A	309	ALA	0	-0.052	-0.009	18.302	0.066	0.066	0.000	0.000	0.000	0.000
277	A	310	LEU	0	-0.035	-0.015	12.587	0.508	0.508	0.000	0.000	0.000	0.000
278	A	311	GLY	0	-0.024	-0.002	15.232	0.784	0.784	0.000	0.000	0.000	0.000
279	A	312	ILE	0	-0.055	-0.024	14.860	-0.289	-0.289	0.000	0.000	0.000	0.000
280	A	313	THR	0	-0.073	-0.071	18.992	-0.856	-0.856	0.000	0.000	0.000	0.000
281	A	314	GLU	-1	-0.740	-0.837	22.528	12.548	12.548	0.000	0.000	0.000	0.000
282	A	315	ILE	0	0.013	0.000	20.534	-0.534	-0.534	0.000	0.000	0.000	0.000
283	A	316	PHE	0	-0.044	-0.011	20.840	-0.529	-0.529	0.000	0.000	0.000	0.000
284	A	317	ILE	0	-0.057	-0.024	25.815	-0.587	-0.587	0.000	0.000	0.000	0.000
285	A	318	LYS	1	0.957	0.968	28.931	-8.944	-8.944	0.000	0.000	0.000	0.000
286	A	319	ASP	-1	-0.958	-0.979	31.129	9.971	9.971	0.000	0.000	0.000	0.000
287	A	320	ALA	0	0.008	0.028	26.053	0.216	0.216	0.000	0.000	0.000	0.000
288	A	321	ASN	0	0.021	0.024	25.843	-0.491	-0.491	0.000	0.000	0.000	0.000
289	A	322	LEU	0	0.039	0.010	23.342	0.655	0.655	0.000	0.000	0.000	0.000
290	A	323	THR	0	-0.036	-0.041	26.262	-0.176	-0.176	0.000	0.000	0.000	0.000
291	A	324	GLY	0	0.048	0.030	24.765	-0.205	-0.205	0.000	0.000	0.000	0.000
292	A	325	LEU	0	-0.025	-0.015	25.086	0.006	0.006	0.000	0.000	0.000	0.000
293	A	326	SER	0	-0.023	-0.014	26.750	-0.490	-0.490	0.000	0.000	0.000	0.000
294	A	327	ASP	-1	-0.819	-0.909	30.460	9.305	9.305	0.000	0.000	0.000	0.000
295	A	328	ASN	0	0.024	0.014	32.769	-0.306	-0.306	0.000	0.000	0.000	0.000
296	A	329	LYS	1	0.837	0.906	32.151	-8.926	-8.926	0.000	0.000	0.000	0.000
297	A	330	GLU	-1	-0.890	-0.908	33.030	8.341	8.341	0.000	0.000	0.000	0.000
298	A	331	ILE	0	-0.043	-0.014	28.359	-0.038	-0.038	0.000	0.000	0.000	0.000
299	A	332	PHE	0	-0.028	-0.008	27.462	0.155	0.155	0.000	0.000	0.000	0.000
300	A	333	LEU	0	0.030	0.013	21.544	-0.227	-0.227	0.000	0.000	0.000	0.000
301	A	334	SER	0	-0.010	0.006	25.859	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	335	LYS	1	0.905	0.950	26.025	-9.758	-9.758	0.000	0.000	0.000	0.000
303	A	336	ALA	0	0.023	0.008	20.484	0.187	0.187	0.000	0.000	0.000	0.000
304	A	337	ILE	0	-0.002	0.005	21.961	-0.085	-0.085	0.000	0.000	0.000	0.000
305	A	338	HIS	0	0.060	0.011	15.809	0.589	0.589	0.000	0.000	0.000	0.000
306	A	339	LYS	1	0.837	0.928	20.204	-10.467	-10.467	0.000	0.000	0.000	0.000
307	A	340	SER	0	-0.004	-0.011	18.275	0.514	0.514	0.000	0.000	0.000	0.000
308	A	341	PHE	0	0.013	0.011	20.608	-0.344	-0.344	0.000	0.000	0.000	0.000
309	A	342	LEU	0	-0.008	-0.006	18.998	0.478	0.478	0.000	0.000	0.000	0.000
310	A	343	GLU	-1	-0.883	-0.933	22.048	9.187	9.187	0.000	0.000	0.000	0.000
311	A	344	VAL	0	-0.018	-0.003	22.438	0.299	0.299	0.000	0.000	0.000	0.000
312	A	345	ASN	0	0.004	-0.027	25.030	-0.246	-0.246	0.000	0.000	0.000	0.000
313	A	346	GLU	-1	-0.698	-0.833	27.336	8.852	8.852	0.000	0.000	0.000	0.000
314	A	347	GLU	-1	-0.901	-0.950	28.859	8.958	8.958	0.000	0.000	0.000	0.000
315	A	348	GLY	0	0.036	-0.003	24.791	0.226	0.226	0.000	0.000	0.000	0.000
316	A	349	SER	0	-0.025	0.009	20.892	0.204	0.204	0.000	0.000	0.000	0.000
317	A	350	GLU	-1	-0.780	-0.845	22.246	10.249	10.249	0.000	0.000	0.000	0.000
318	A	351	ALA	0	0.021	0.014	18.451	-0.080	-0.080	0.000	0.000	0.000	0.000
319	A	352	ALA	0	-0.018	-0.014	19.283	0.045	0.045	0.000	0.000	0.000	0.000
320	A	353	ALA	0	0.009	0.016	16.277	0.024	0.024	0.000	0.000	0.000	0.000
321	A	354	VAL	0	0.021	0.005	18.329	0.099	0.099	0.000	0.000	0.000	0.000
322	A	355	SER	0	0.026	0.018	15.710	-0.104	-0.104	0.000	0.000	0.000	0.000
323	A	356	GLY	0	-0.012	-0.002	18.900	-0.122	-0.122	0.000	0.000	0.000	0.000
324	A	357	MET	0	-0.037	-0.008	17.656	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	358	ILE	0	0.034	0.013	22.726	-0.266	-0.266	0.000	0.000	0.000	0.000
326	A	359	ALA	0	-0.007	-0.009	26.067	0.080	0.080	0.000	0.000	0.000	0.000
327	A	360	ILE	0	0.022	-0.005	27.783	-0.287	-0.287	0.000	0.000	0.000	0.000
328	A	361	SER	0	0.001	0.016	31.207	0.257	0.257	0.000	0.000	0.000	0.000
329	A	362	ARG	1	0.822	0.891	33.219	-9.449	-9.449	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLU)