FMO DATABASE

FMODB ID: YZ5J2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5003092.108346
FMO2-HF: Nuclear repulsion	4871471.312334
FMO2-HF: Total energy	-131620.796012
FMO2-MP2: Total energy	-132002.587409

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.
169.347	174.049	2.211	-2.168	-4.746	0.019

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 : -0.909 / q_NPA : -0.964

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	0.053	0.015	3.161	-11.321	-8.346	0.181	-0.874	-2.282	0.016
4	A	27	ALA	0	0.071	0.112	2.192	-7.677	-6.976	2.027	-1.092	-1.637	0.003
5	A	28	ASP	-1	-0.855	-0.932	4.173	44.029	44.632	0.002	-0.139	-0.467	0.000
6	A	29	LEU	0	-0.094	-0.037	5.918	-4.783	-4.783	0.000	0.000	0.000	0.000
7	A	30	SER	0	-0.087	-0.141	6.958	-2.604	-2.604	0.000	0.000	0.000	0.000
8	A	31	VAL	0	0.027	0.028	8.515	-2.461	-2.461	0.000	0.000	0.000	0.000
9	A	32	ASN	0	-0.027	-0.018	9.431	-2.991	-2.991	0.000	0.000	0.000	0.000
10	A	33	MET	0	-0.062	-0.028	11.880	-1.713	-1.713	0.000	0.000	0.000	0.000
11	A	34	TYR	0	0.032	0.017	13.053	-1.200	-1.200	0.000	0.000	0.000	0.000
12	A	35	ASN	0	0.024	0.001	13.436	-1.722	-1.722	0.000	0.000	0.000	0.000
13	A	36	ARG	1	0.757	0.861	16.283	-14.665	-14.665	0.000	0.000	0.000	0.000
14	A	37	LEU	0	0.012	-0.008	16.965	-0.779	-0.779	0.000	0.000	0.000	0.000
15	A	38	ARG	1	0.943	0.989	16.966	-16.286	-16.286	0.000	0.000	0.000	0.000
16	A	39	ALA	0	-0.098	-0.037	20.627	-0.587	-0.587	0.000	0.000	0.000	0.000
17	A	40	THR	0	-0.088	-0.056	22.449	-0.411	-0.411	0.000	0.000	0.000	0.000
18	A	41	GLY	0	0.058	0.042	23.678	-0.373	-0.373	0.000	0.000	0.000	0.000
19	A	42	GLU	-1	-0.979	-0.981	24.731	9.984	9.984	0.000	0.000	0.000	0.000
20	A	43	ASP	-1	-0.943	-0.966	26.340	10.056	10.056	0.000	0.000	0.000	0.000
21	A	44	GLU	-1	-0.995	-0.984	25.715	10.594	10.594	0.000	0.000	0.000	0.000
22	A	45	ASN	0	-0.069	-0.044	24.058	0.395	0.395	0.000	0.000	0.000	0.000
23	A	46	ILE	0	0.019	0.006	18.270	0.178	0.178	0.000	0.000	0.000	0.000
24	A	47	LEU	0	-0.067	-0.034	18.032	0.207	0.207	0.000	0.000	0.000	0.000
25	A	48	PHE	0	-0.030	-0.021	12.883	-0.139	-0.139	0.000	0.000	0.000	0.000
26	A	49	SER	0	0.024	0.015	13.733	0.990	0.990	0.000	0.000	0.000	0.000
27	A	50	PRO	0	0.065	0.017	9.080	-0.280	-0.280	0.000	0.000	0.000	0.000
28	A	51	LEU	0	0.029	0.022	8.665	0.694	0.694	0.000	0.000	0.000	0.000
29	A	52	SER	0	-0.008	0.005	10.445	-0.319	-0.319	0.000	0.000	0.000	0.000
30	A	53	ILE	0	0.022	0.012	12.869	-0.383	-0.383	0.000	0.000	0.000	0.000
31	A	54	ALA	0	0.017	-0.001	9.163	-0.355	-0.355	0.000	0.000	0.000	0.000
32	A	55	LEU	0	-0.012	0.000	11.088	-0.491	-0.491	0.000	0.000	0.000	0.000
33	A	56	ALA	0	-0.013	-0.002	13.258	-0.780	-0.780	0.000	0.000	0.000	0.000
34	A	57	MET	0	-0.005	-0.022	13.473	-1.014	-1.014	0.000	0.000	0.000	0.000
35	A	58	GLY	0	0.049	0.033	13.584	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	59	MET	0	-0.042	-0.027	14.134	-0.943	-0.943	0.000	0.000	0.000	0.000
37	A	60	MET	0	0.009	0.004	17.711	-0.834	-0.834	0.000	0.000	0.000	0.000
38	A	61	GLH	0	-0.069	-0.048	13.559	-0.318	-0.318	0.000	0.000	0.000	0.000
39	A	62	LEU	0	-0.047	-0.022	17.331	-0.377	-0.377	0.000	0.000	0.000	0.000
40	A	63	GLY	0	0.020	0.007	19.283	-0.601	-0.601	0.000	0.000	0.000	0.000
41	A	64	ALA	0	-0.042	0.003	19.793	-0.599	-0.599	0.000	0.000	0.000	0.000
42	A	65	GLN	0	-0.016	-0.021	21.698	-0.159	-0.159	0.000	0.000	0.000	0.000
43	A	66	GLY	0	0.008	-0.010	22.816	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	67	SER	0	-0.079	-0.072	21.131	0.738	0.738	0.000	0.000	0.000	0.000
45	A	68	THR	0	0.025	0.021	20.715	0.348	0.348	0.000	0.000	0.000	0.000
46	A	69	GLN	0	-0.012	-0.002	17.435	0.437	0.437	0.000	0.000	0.000	0.000
47	A	70	LYS	1	0.952	0.977	16.520	-14.637	-14.637	0.000	0.000	0.000	0.000
48	A	71	GLU	-1	-0.773	-0.881	15.702	16.039	16.039	0.000	0.000	0.000	0.000
49	A	72	ILE	0	0.036	0.020	14.125	0.842	0.842	0.000	0.000	0.000	0.000
50	A	73	ARG	1	0.836	0.897	11.770	-22.738	-22.738	0.000	0.000	0.000	0.000
51	A	74	HIS	1	0.831	0.904	10.733	-20.089	-20.089	0.000	0.000	0.000	0.000
52	A	75	SER	0	-0.026	-0.012	10.789	1.541	1.541	0.000	0.000	0.000	0.000
53	A	76	MET	0	-0.051	-0.017	9.670	0.112	0.112	0.000	0.000	0.000	0.000
54	A	77	GLY	0	0.026	0.031	6.569	3.109	3.109	0.000	0.000	0.000	0.000
55	A	78	TYR	0	-0.004	-0.027	6.201	2.483	2.483	0.000	0.000	0.000	0.000
56	A	79	ASP	-1	-0.856	-0.899	8.492	22.857	22.857	0.000	0.000	0.000	0.000
57	A	80	SER	0	-0.016	-0.010	6.154	-3.310	-3.310	0.000	0.000	0.000	0.000
58	A	81	LEU	0	0.023	-0.008	4.181	-4.925	-4.730	-0.001	-0.022	-0.172	0.000
59	A	82	LYS	1	0.876	0.962	7.622	-27.493	-27.493	0.000	0.000	0.000	0.000
60	A	83	ASN	0	-0.024	-0.024	10.361	0.088	0.088	0.000	0.000	0.000	0.000
61	A	84	GLY	0	0.001	0.036	12.603	-1.650	-1.650	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.913	-0.983	12.246	20.226	20.226	0.000	0.000	0.000	0.000
63	A	86	GLU	-1	-0.658	-0.767	8.610	25.191	25.191	0.000	0.000	0.000	0.000
64	A	87	PHE	0	-0.039	-0.031	9.532	0.174	0.174	0.000	0.000	0.000	0.000
65	A	88	SER	0	-0.108	-0.086	10.893	-0.681	-0.681	0.000	0.000	0.000	0.000
66	A	89	PHE	0	0.089	0.040	4.101	-0.162	0.066	0.002	-0.041	-0.188	0.000
67	A	90	LEU	0	-0.016	-0.006	8.352	-0.815	-0.815	0.000	0.000	0.000	0.000
68	A	91	LYS	1	0.930	0.969	10.011	-17.341	-17.341	0.000	0.000	0.000	0.000
69	A	92	GLU	-1	-1.053	-0.994	8.684	24.101	24.101	0.000	0.000	0.000	0.000
70	A	93	PHE	0	-0.033	-0.025	6.851	-0.308	-0.308	0.000	0.000	0.000	0.000
71	A	104	TYR	0	-0.014	-0.010	16.344	-0.353	-0.353	0.000	0.000	0.000	0.000
72	A	105	VAL	0	-0.066	-0.031	21.713	-0.118	-0.118	0.000	0.000	0.000	0.000
73	A	106	MET	0	0.069	0.027	13.994	0.170	0.170	0.000	0.000	0.000	0.000
74	A	107	LYS	1	0.860	0.933	18.522	-11.968	-11.968	0.000	0.000	0.000	0.000
75	A	108	ILE	0	0.071	0.034	13.287	0.192	0.192	0.000	0.000	0.000	0.000
76	A	109	ALA	0	-0.021	0.005	17.615	-0.298	-0.298	0.000	0.000	0.000	0.000
77	A	110	ASN	0	0.037	0.006	16.807	0.425	0.425	0.000	0.000	0.000	0.000
78	A	111	SER	0	-0.041	-0.009	20.806	-0.513	-0.513	0.000	0.000	0.000	0.000
79	A	112	LEU	0	0.020	0.012	23.887	0.271	0.271	0.000	0.000	0.000	0.000
80	A	113	PHE	0	-0.027	-0.018	25.908	-0.440	-0.440	0.000	0.000	0.000	0.000
81	A	114	VAL	0	0.037	0.011	28.912	0.178	0.178	0.000	0.000	0.000	0.000
82	A	115	GLN	0	0.062	0.048	31.218	-0.116	-0.116	0.000	0.000	0.000	0.000
83	A	116	ASN	0	0.012	-0.014	34.659	0.123	0.123	0.000	0.000	0.000	0.000
84	A	117	GLY	0	-0.034	-0.017	37.455	-0.106	-0.106	0.000	0.000	0.000	0.000
85	A	118	PHE	0	-0.026	-0.007	30.017	-0.079	-0.079	0.000	0.000	0.000	0.000
86	A	119	HIS	0	-0.020	-0.020	33.984	0.238	0.238	0.000	0.000	0.000	0.000
87	A	120	VAL	0	-0.029	-0.005	27.720	0.134	0.134	0.000	0.000	0.000	0.000
88	A	121	ASN	0	0.055	0.027	27.702	-0.416	-0.416	0.000	0.000	0.000	0.000
89	A	122	GLU	-1	-0.849	-0.935	27.979	9.744	9.744	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.944	-0.972	24.254	12.382	12.382	0.000	0.000	0.000	0.000
91	A	124	PHE	0	0.016	0.010	21.659	0.450	0.450	0.000	0.000	0.000	0.000
92	A	125	LEU	0	0.000	-0.008	23.327	0.440	0.440	0.000	0.000	0.000	0.000
93	A	126	GLN	0	-0.073	-0.035	24.563	0.024	0.024	0.000	0.000	0.000	0.000
94	A	127	MET	0	-0.003	-0.002	19.715	0.536	0.536	0.000	0.000	0.000	0.000
95	A	128	MET	0	0.011	0.027	19.643	0.799	0.799	0.000	0.000	0.000	0.000
96	A	129	LYS	1	0.943	0.975	20.531	-10.436	-10.436	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.861	0.943	18.081	-14.457	-14.457	0.000	0.000	0.000	0.000
98	A	131	TYR	0	0.022	-0.026	15.312	0.164	0.164	0.000	0.000	0.000	0.000
99	A	132	PHE	0	0.045	0.035	13.756	0.624	0.624	0.000	0.000	0.000	0.000
100	A	133	ASN	0	-0.059	-0.019	17.803	-0.680	-0.680	0.000	0.000	0.000	0.000
101	A	134	ALA	0	0.007	0.013	21.067	-0.271	-0.271	0.000	0.000	0.000	0.000
102	A	135	ALA	0	-0.014	-0.005	22.523	-0.402	-0.402	0.000	0.000	0.000	0.000
103	A	136	VAL	0	-0.018	-0.016	26.034	0.168	0.168	0.000	0.000	0.000	0.000
104	A	137	ASN	0	-0.048	-0.019	28.353	-0.539	-0.539	0.000	0.000	0.000	0.000
105	A	138	HIS	0	0.006	0.010	31.325	0.080	0.080	0.000	0.000	0.000	0.000
106	A	139	VAL	0	0.006	0.003	33.037	-0.175	-0.175	0.000	0.000	0.000	0.000
107	A	140	ASP	-1	-0.805	-0.904	35.627	7.459	7.459	0.000	0.000	0.000	0.000
108	A	141	PHE	0	0.012	-0.014	30.599	-0.054	-0.054	0.000	0.000	0.000	0.000
109	A	142	SER	0	0.003	0.003	36.481	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	143	GLN	0	-0.126	-0.055	39.680	-0.210	-0.210	0.000	0.000	0.000	0.000
111	A	144	ASN	0	0.040	0.001	37.600	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	145	VAL	0	-0.002	-0.014	37.117	0.180	0.180	0.000	0.000	0.000	0.000
113	A	146	ALA	0	-0.001	0.002	37.862	0.120	0.120	0.000	0.000	0.000	0.000
114	A	147	VAL	0	0.012	0.013	33.108	0.112	0.112	0.000	0.000	0.000	0.000
115	A	148	ALA	0	0.033	0.020	33.146	0.258	0.258	0.000	0.000	0.000	0.000
116	A	149	ASN	0	-0.018	-0.012	33.087	0.273	0.273	0.000	0.000	0.000	0.000
117	A	150	TYR	0	-0.065	-0.015	32.511	0.065	0.065	0.000	0.000	0.000	0.000
118	A	151	ILE	0	0.012	-0.001	27.971	0.175	0.175	0.000	0.000	0.000	0.000
119	A	152	ASN	0	0.040	0.001	29.104	0.545	0.545	0.000	0.000	0.000	0.000
120	A	153	LYS	1	0.927	0.980	30.136	-8.333	-8.333	0.000	0.000	0.000	0.000
121	A	154	TRP	0	-0.024	-0.009	22.095	0.052	0.052	0.000	0.000	0.000	0.000
122	A	155	VAL	0	0.043	0.014	24.978	0.281	0.281	0.000	0.000	0.000	0.000
123	A	156	GLU	-1	-0.925	-0.947	26.077	9.102	9.102	0.000	0.000	0.000	0.000
124	A	157	ASN	0	-0.022	-0.027	28.129	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	158	ASN	0	-0.110	-0.058	23.188	0.211	0.211	0.000	0.000	0.000	0.000
126	A	159	THR	0	-0.025	-0.016	22.458	0.445	0.445	0.000	0.000	0.000	0.000
127	A	160	ASN	0	-0.033	-0.015	24.489	-0.281	-0.281	0.000	0.000	0.000	0.000
128	A	161	ASN	0	-0.015	-0.018	27.489	-0.213	-0.213	0.000	0.000	0.000	0.000
129	A	162	LEU	0	-0.008	0.003	24.567	-0.225	-0.225	0.000	0.000	0.000	0.000
130	A	163	VAL	0	-0.034	-0.004	23.081	0.011	0.011	0.000	0.000	0.000	0.000
131	A	164	LYS	1	0.952	0.977	26.519	-9.399	-9.399	0.000	0.000	0.000	0.000
132	A	165	ASP	-1	-0.944	-0.971	29.250	8.943	8.943	0.000	0.000	0.000	0.000
133	A	166	LEU	0	-0.029	0.003	23.532	0.087	0.087	0.000	0.000	0.000	0.000
134	A	167	VAL	0	0.020	0.018	27.648	0.101	0.101	0.000	0.000	0.000	0.000
135	A	168	SER	0	0.019	0.005	30.137	-0.368	-0.368	0.000	0.000	0.000	0.000
136	A	169	PRO	0	0.044	0.005	33.841	0.065	0.065	0.000	0.000	0.000	0.000
137	A	170	ARG	1	0.878	0.939	34.623	-8.450	-8.450	0.000	0.000	0.000	0.000
138	A	171	ASP	-1	-0.858	-0.921	31.044	9.552	9.552	0.000	0.000	0.000	0.000
139	A	172	PHE	0	-0.051	-0.024	30.295	0.161	0.161	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.822	-0.926	35.069	7.981	7.981	0.000	0.000	0.000	0.000
141	A	174	ALA	0	-0.013	-0.010	36.995	0.143	0.143	0.000	0.000	0.000	0.000
142	A	175	ALA	0	-0.021	0.009	36.143	0.013	0.013	0.000	0.000	0.000	0.000
143	A	176	THR	0	-0.038	-0.021	31.440	0.322	0.322	0.000	0.000	0.000	0.000
144	A	177	TYR	0	-0.025	-0.018	31.635	-0.211	-0.211	0.000	0.000	0.000	0.000
145	A	178	LEU	0	-0.007	-0.013	25.671	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	179	ALA	0	0.014	0.022	26.546	0.072	0.072	0.000	0.000	0.000	0.000
147	A	180	LEU	0	-0.014	-0.004	20.973	-0.131	-0.131	0.000	0.000	0.000	0.000
148	A	181	ILE	0	-0.013	0.000	21.814	0.143	0.143	0.000	0.000	0.000	0.000
149	A	182	ASN	0	0.033	0.017	16.031	0.317	0.317	0.000	0.000	0.000	0.000
150	A	183	ALA	0	0.006	0.007	19.172	-0.247	-0.247	0.000	0.000	0.000	0.000
151	A	184	VAL	0	-0.014	-0.004	14.217	0.330	0.330	0.000	0.000	0.000	0.000
152	A	185	TYR	0	-0.059	-0.062	17.396	-0.364	-0.364	0.000	0.000	0.000	0.000
153	A	186	PHE	0	0.003	-0.004	17.243	0.319	0.319	0.000	0.000	0.000	0.000
154	A	187	LYS	1	0.982	0.998	19.366	-10.566	-10.566	0.000	0.000	0.000	0.000
155	A	188	GLY	0	0.013	0.011	21.513	0.099	0.099	0.000	0.000	0.000	0.000
156	A	189	ASN	0	-0.002	0.020	22.478	-0.169	-0.169	0.000	0.000	0.000	0.000
157	A	190	TRP	0	-0.019	-0.012	20.748	0.539	0.539	0.000	0.000	0.000	0.000
158	A	191	LYS	1	0.791	0.909	19.689	-13.641	-13.641	0.000	0.000	0.000	0.000
159	A	192	SER	0	-0.093	-0.060	24.936	-0.460	-0.460	0.000	0.000	0.000	0.000
160	A	193	GLN	0	0.011	0.020	27.381	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	194	PHE	0	-0.002	0.010	26.361	-0.199	-0.199	0.000	0.000	0.000	0.000
162	A	195	ARG	1	0.939	0.971	31.254	-7.934	-7.934	0.000	0.000	0.000	0.000
163	A	196	PRO	0	0.078	0.027	34.758	-0.056	-0.056	0.000	0.000	0.000	0.000
164	A	197	GLU	-1	-0.976	-0.993	36.284	7.474	7.474	0.000	0.000	0.000	0.000
165	A	198	ASN	0	-0.037	-0.021	35.771	-0.293	-0.293	0.000	0.000	0.000	0.000
166	A	199	THR	0	-0.081	-0.042	34.489	0.113	0.113	0.000	0.000	0.000	0.000
167	A	200	ARG	1	0.912	0.955	36.428	-7.814	-7.814	0.000	0.000	0.000	0.000
168	A	201	THR	0	-0.009	-0.010	36.751	0.212	0.212	0.000	0.000	0.000	0.000
169	A	202	PHE	0	-0.034	-0.013	35.130	-0.152	-0.152	0.000	0.000	0.000	0.000
170	A	203	SER	0	-0.003	-0.034	36.523	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	204	PHE	0	-0.051	-0.020	27.793	0.107	0.107	0.000	0.000	0.000	0.000
172	A	205	THR	0	0.036	0.001	32.918	-0.187	-0.187	0.000	0.000	0.000	0.000
173	A	206	LYS	1	0.922	0.969	30.894	-8.654	-8.654	0.000	0.000	0.000	0.000
174	A	207	ASP	-1	-0.761	-0.889	27.092	10.604	10.604	0.000	0.000	0.000	0.000
175	A	208	ASP	-1	-0.878	-0.904	30.678	8.710	8.710	0.000	0.000	0.000	0.000
176	A	209	GLU	-1	-0.995	-1.009	33.734	7.945	7.945	0.000	0.000	0.000	0.000
177	A	210	SER	0	-0.140	-0.069	35.256	-0.263	-0.263	0.000	0.000	0.000	0.000
178	A	211	GLU	-1	-0.890	-0.962	35.494	7.967	7.967	0.000	0.000	0.000	0.000
179	A	212	VAL	0	-0.083	-0.041	33.777	-0.167	-0.167	0.000	0.000	0.000	0.000
180	A	213	GLN	0	0.025	0.057	36.204	0.212	0.212	0.000	0.000	0.000	0.000
181	A	214	ILE	0	0.008	0.003	32.433	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	215	PRO	0	-0.030	-0.019	33.770	-0.158	-0.158	0.000	0.000	0.000	0.000
183	A	216	MET	0	0.018	0.018	31.185	0.388	0.388	0.000	0.000	0.000	0.000
184	A	217	MET	0	-0.019	0.011	27.382	-0.339	-0.339	0.000	0.000	0.000	0.000
185	A	218	TYR	0	-0.047	-0.065	31.619	0.080	0.080	0.000	0.000	0.000	0.000
186	A	219	GLN	0	-0.019	-0.010	28.096	-0.223	-0.223	0.000	0.000	0.000	0.000
187	A	220	GLN	0	-0.064	-0.032	30.935	0.202	0.202	0.000	0.000	0.000	0.000
188	A	221	GLY	0	0.025	0.006	28.777	-0.173	-0.173	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.998	-1.006	26.955	10.203	10.203	0.000	0.000	0.000	0.000
190	A	223	PHE	0	-0.004	-0.001	22.740	0.235	0.235	0.000	0.000	0.000	0.000
191	A	224	TYR	0	-0.006	-0.002	19.024	-0.518	-0.518	0.000	0.000	0.000	0.000
192	A	225	TYR	0	-0.029	-0.049	20.512	0.238	0.238	0.000	0.000	0.000	0.000
193	A	226	GLY	0	0.035	0.021	20.200	0.070	0.070	0.000	0.000	0.000	0.000
194	A	227	GLU	-1	-0.880	-0.888	21.158	11.129	11.129	0.000	0.000	0.000	0.000
195	A	228	PHE	0	0.020	0.016	16.271	0.356	0.356	0.000	0.000	0.000	0.000
196	A	229	SER	0	-0.001	-0.007	20.967	-0.508	-0.508	0.000	0.000	0.000	0.000
197	A	230	ASP	-1	-0.737	-0.850	21.297	12.471	12.471	0.000	0.000	0.000	0.000
198	A	231	GLY	0	-0.026	-0.014	23.100	0.122	0.122	0.000	0.000	0.000	0.000
199	A	232	SER	0	-0.100	-0.078	23.702	-0.429	-0.429	0.000	0.000	0.000	0.000
200	A	233	ASN	0	-0.098	-0.064	24.158	-0.220	-0.220	0.000	0.000	0.000	0.000
201	A	234	GLU	-1	-0.766	-0.851	27.757	9.549	9.549	0.000	0.000	0.000	0.000
202	A	235	ALA	0	-0.037	-0.027	30.428	0.190	0.190	0.000	0.000	0.000	0.000
203	A	236	GLY	0	0.007	0.009	30.865	-0.082	-0.082	0.000	0.000	0.000	0.000
204	A	237	GLY	0	-0.041	0.002	28.184	0.144	0.144	0.000	0.000	0.000	0.000
205	A	238	ILE	0	-0.043	-0.032	24.602	0.498	0.498	0.000	0.000	0.000	0.000
206	A	239	TYR	0	0.004	0.013	17.283	0.052	0.052	0.000	0.000	0.000	0.000
207	A	240	GLN	0	-0.027	-0.026	22.311	0.198	0.198	0.000	0.000	0.000	0.000
208	A	241	VAL	0	0.039	0.015	15.928	0.276	0.276	0.000	0.000	0.000	0.000
209	A	242	LEU	0	-0.035	-0.018	19.307	-0.398	-0.398	0.000	0.000	0.000	0.000
210	A	243	GLU	-1	-0.844	-0.900	14.681	18.099	18.099	0.000	0.000	0.000	0.000
211	A	244	ILE	0	-0.003	-0.010	18.439	-0.577	-0.577	0.000	0.000	0.000	0.000
212	A	245	PRO	0	-0.023	-0.020	18.649	0.335	0.335	0.000	0.000	0.000	0.000
213	A	246	TYR	0	0.033	-0.007	17.658	-0.472	-0.472	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.918	-0.998	20.585	10.563	10.563	0.000	0.000	0.000	0.000
215	A	248	GLY	0	-0.037	-0.027	20.670	0.263	0.263	0.000	0.000	0.000	0.000
216	A	249	ASP	-1	-0.981	-0.997	18.932	12.905	12.905	0.000	0.000	0.000	0.000
217	A	250	GLU	-1	-0.917	-0.940	14.372	17.128	17.128	0.000	0.000	0.000	0.000
218	A	251	ILE	0	-0.027	-0.002	13.417	1.013	1.013	0.000	0.000	0.000	0.000
219	A	252	SER	0	-0.069	-0.074	14.431	-0.808	-0.808	0.000	0.000	0.000	0.000
220	A	253	MET	0	-0.004	0.016	15.072	0.397	0.397	0.000	0.000	0.000	0.000
221	A	254	MET	0	-0.003	0.001	12.601	-0.267	-0.267	0.000	0.000	0.000	0.000
222	A	255	LEU	0	-0.033	-0.018	16.254	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	256	VAL	0	0.009	-0.001	15.766	0.021	0.021	0.000	0.000	0.000	0.000
224	A	257	LEU	0	-0.016	0.001	19.098	-0.211	-0.211	0.000	0.000	0.000	0.000
225	A	258	SER	0	-0.017	-0.018	22.675	0.147	0.147	0.000	0.000	0.000	0.000
226	A	259	ARG	1	0.863	0.920	24.531	-10.670	-10.670	0.000	0.000	0.000	0.000
227	A	260	GLN	0	0.042	0.005	27.968	0.048	0.048	0.000	0.000	0.000	0.000
228	A	261	GLU	-1	-0.953	-0.978	30.588	9.375	9.375	0.000	0.000	0.000	0.000
229	A	262	VAL	0	-0.061	-0.029	26.210	-0.076	-0.076	0.000	0.000	0.000	0.000
230	A	263	PRO	0	0.060	0.063	27.273	0.208	0.208	0.000	0.000	0.000	0.000
231	A	264	LEU	0	0.078	0.038	20.323	0.423	0.423	0.000	0.000	0.000	0.000
232	A	265	ALA	0	0.058	0.019	22.218	0.620	0.620	0.000	0.000	0.000	0.000
233	A	266	THR	0	-0.110	-0.062	22.923	0.282	0.282	0.000	0.000	0.000	0.000
234	A	267	LEU	0	0.007	-0.010	19.539	0.342	0.342	0.000	0.000	0.000	0.000
235	A	268	GLU	-1	-0.875	-0.937	18.058	14.843	14.843	0.000	0.000	0.000	0.000
236	A	269	PRO	0	-0.074	-0.029	17.040	1.147	1.147	0.000	0.000	0.000	0.000
237	A	270	LEU	0	-0.049	-0.030	16.417	1.111	1.111	0.000	0.000	0.000	0.000
238	A	271	VAL	0	-0.025	-0.002	12.059	1.416	1.416	0.000	0.000	0.000	0.000
239	A	272	LYS	1	0.899	0.950	10.047	-20.099	-20.099	0.000	0.000	0.000	0.000
240	A	273	ALA	0	0.077	0.037	4.982	-0.960	-0.960	0.000	0.000	0.000	0.000
241	A	274	GLN	0	-0.018	-0.010	7.069	2.057	2.057	0.000	0.000	0.000	0.000
242	A	275	LEU	0	0.001	0.004	8.121	-0.866	-0.866	0.000	0.000	0.000	0.000
243	A	276	VAL	0	0.000	0.005	7.689	-1.156	-1.156	0.000	0.000	0.000	0.000
244	A	277	GLU	-1	-0.877	-0.930	6.690	32.258	32.258	0.000	0.000	0.000	0.000
245	A	278	GLU	-1	-0.967	-0.981	8.454	18.584	18.584	0.000	0.000	0.000	0.000
246	A	279	TRP	0	0.005	-0.027	12.096	-1.324	-1.324	0.000	0.000	0.000	0.000
247	A	280	ALA	0	0.010	0.007	10.309	-1.363	-1.363	0.000	0.000	0.000	0.000
248	A	281	ASN	0	-0.093	-0.042	9.936	-2.078	-2.078	0.000	0.000	0.000	0.000
249	A	282	SER	0	-0.065	-0.044	13.723	-1.079	-1.079	0.000	0.000	0.000	0.000
250	A	283	VAL	0	-0.060	0.000	15.979	-1.288	-1.288	0.000	0.000	0.000	0.000
251	A	284	LYS	1	0.939	0.962	18.450	-11.647	-11.647	0.000	0.000	0.000	0.000
252	A	285	LYS	1	0.919	0.971	21.608	-11.983	-11.983	0.000	0.000	0.000	0.000
253	A	286	GLN	0	-0.066	-0.044	23.428	0.024	0.024	0.000	0.000	0.000	0.000
254	A	287	LYS	1	0.941	0.972	26.709	-8.770	-8.770	0.000	0.000	0.000	0.000
255	A	288	VAL	0	-0.001	0.010	25.208	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	289	GLU	-1	-0.826	-0.865	28.622	8.500	8.500	0.000	0.000	0.000	0.000
257	A	290	VAL	0	0.005	0.003	26.201	0.171	0.171	0.000	0.000	0.000	0.000
258	A	291	TYR	0	-0.009	-0.015	28.934	-0.403	-0.403	0.000	0.000	0.000	0.000
259	A	292	LEU	0	0.034	0.010	24.436	0.259	0.259	0.000	0.000	0.000	0.000
260	A	293	PRO	0	0.023	0.005	27.124	-0.273	-0.273	0.000	0.000	0.000	0.000
261	A	294	ARG	1	0.880	0.946	27.923	-8.262	-8.262	0.000	0.000	0.000	0.000
262	A	295	PHE	0	-0.077	-0.041	22.646	-0.209	-0.209	0.000	0.000	0.000	0.000
263	A	296	THR	0	0.065	0.026	26.500	0.087	0.087	0.000	0.000	0.000	0.000
264	A	297	VAL	0	-0.054	-0.022	23.099	-0.132	-0.132	0.000	0.000	0.000	0.000
265	A	298	GLU	-1	-0.910	-0.963	24.373	10.248	10.248	0.000	0.000	0.000	0.000
266	A	299	GLN	0	0.049	0.027	21.246	0.395	0.395	0.000	0.000	0.000	0.000
267	A	300	GLU	-1	-0.945	-0.973	23.198	11.024	11.024	0.000	0.000	0.000	0.000
268	A	301	ILE	0	-0.015	-0.005	18.331	-0.025	-0.025	0.000	0.000	0.000	0.000
269	A	302	ASP	-1	-0.853	-0.925	22.780	11.789	11.789	0.000	0.000	0.000	0.000
270	A	303	LEU	0	0.025	-0.008	16.929	0.426	0.426	0.000	0.000	0.000	0.000
271	A	304	LYS	1	0.858	0.932	19.989	-10.769	-10.769	0.000	0.000	0.000	0.000
272	A	305	ASP	-1	-0.812	-0.863	21.884	13.538	13.538	0.000	0.000	0.000	0.000
273	A	306	VAL	0	0.053	0.023	16.548	0.441	0.441	0.000	0.000	0.000	0.000
274	A	307	LEU	0	0.000	-0.014	15.729	0.768	0.768	0.000	0.000	0.000	0.000
275	A	308	LYS	1	0.930	0.964	17.602	-11.712	-11.712	0.000	0.000	0.000	0.000
276	A	309	ALA	0	-0.041	-0.002	17.974	0.051	0.051	0.000	0.000	0.000	0.000
277	A	310	LEU	0	-0.047	-0.019	12.383	0.527	0.527	0.000	0.000	0.000	0.000
278	A	311	GLY	0	-0.015	0.003	14.913	0.780	0.780	0.000	0.000	0.000	0.000
279	A	312	ILE	0	-0.042	-0.017	14.504	-0.403	-0.403	0.000	0.000	0.000	0.000
280	A	313	THR	0	-0.071	-0.060	18.432	-0.840	-0.840	0.000	0.000	0.000	0.000
281	A	314	GLU	-1	-0.775	-0.871	21.901	12.461	12.461	0.000	0.000	0.000	0.000
282	A	315	ILE	0	0.033	-0.001	20.345	-0.532	-0.532	0.000	0.000	0.000	0.000
283	A	316	PHE	0	-0.063	-0.017	20.785	-0.546	-0.546	0.000	0.000	0.000	0.000
284	A	317	ILE	0	-0.055	-0.021	25.675	-0.609	-0.609	0.000	0.000	0.000	0.000
285	A	318	LYS	1	0.937	0.948	28.394	-9.126	-9.126	0.000	0.000	0.000	0.000
286	A	319	ASP	-1	-0.983	-0.982	29.869	10.135	10.135	0.000	0.000	0.000	0.000
287	A	320	ALA	0	0.023	0.034	25.376	0.208	0.208	0.000	0.000	0.000	0.000
288	A	321	ASN	0	0.019	0.019	24.847	-0.453	-0.453	0.000	0.000	0.000	0.000
289	A	322	LEU	0	0.034	0.001	23.345	0.642	0.642	0.000	0.000	0.000	0.000
290	A	323	THR	0	-0.056	-0.039	26.001	-0.224	-0.224	0.000	0.000	0.000	0.000
291	A	324	GLY	0	0.056	0.033	24.345	-0.193	-0.193	0.000	0.000	0.000	0.000
292	A	325	LEU	0	-0.024	-0.020	24.912	0.004	0.004	0.000	0.000	0.000	0.000
293	A	326	SER	0	-0.023	-0.017	26.418	-0.477	-0.477	0.000	0.000	0.000	0.000
294	A	327	ASP	-1	-0.846	-0.909	30.113	9.458	9.458	0.000	0.000	0.000	0.000
295	A	328	ASN	0	-0.037	-0.012	32.475	-0.196	-0.196	0.000	0.000	0.000	0.000
296	A	329	LYS	1	0.959	0.956	31.847	-8.725	-8.725	0.000	0.000	0.000	0.000
297	A	330	GLU	-1	-0.953	-0.978	32.574	8.336	8.336	0.000	0.000	0.000	0.000
298	A	331	ILE	0	-0.018	-0.003	28.356	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	332	PHE	0	-0.021	-0.008	27.536	0.143	0.143	0.000	0.000	0.000	0.000
300	A	333	LEU	0	0.016	0.008	21.832	-0.229	-0.229	0.000	0.000	0.000	0.000
301	A	334	SER	0	-0.022	0.002	26.107	0.010	0.010	0.000	0.000	0.000	0.000
302	A	335	LYS	1	0.925	0.937	26.446	-10.095	-10.095	0.000	0.000	0.000	0.000
303	A	336	ALA	0	0.028	0.015	20.944	0.176	0.176	0.000	0.000	0.000	0.000
304	A	337	ILE	0	-0.005	0.010	22.558	-0.034	-0.034	0.000	0.000	0.000	0.000
305	A	338	HIS	0	0.043	0.002	16.297	0.659	0.659	0.000	0.000	0.000	0.000
306	A	339	LYS	1	0.941	0.976	20.949	-10.626	-10.626	0.000	0.000	0.000	0.000
307	A	340	SER	0	-0.003	-0.011	19.244	0.547	0.547	0.000	0.000	0.000	0.000
308	A	341	PHE	0	0.007	0.004	21.444	-0.346	-0.346	0.000	0.000	0.000	0.000
309	A	342	LEU	0	-0.006	-0.004	19.620	0.506	0.506	0.000	0.000	0.000	0.000
310	A	343	GLU	-1	-0.915	-0.953	22.681	9.432	9.432	0.000	0.000	0.000	0.000
311	A	344	VAL	0	-0.016	-0.004	22.817	0.304	0.304	0.000	0.000	0.000	0.000
312	A	345	ASN	0	0.018	-0.010	25.464	-0.251	-0.251	0.000	0.000	0.000	0.000
313	A	346	GLU	-1	-0.720	-0.855	27.614	9.052	9.052	0.000	0.000	0.000	0.000
314	A	347	GLU	-1	-0.901	-0.950	29.055	9.070	9.070	0.000	0.000	0.000	0.000
315	A	348	GLY	0	0.035	-0.008	24.977	0.219	0.219	0.000	0.000	0.000	0.000
316	A	349	SER	0	-0.028	0.008	21.228	0.232	0.232	0.000	0.000	0.000	0.000
317	A	350	GLU	-1	-0.813	-0.873	22.692	10.413	10.413	0.000	0.000	0.000	0.000
318	A	351	ALA	0	0.017	0.014	18.917	-0.050	-0.050	0.000	0.000	0.000	0.000
319	A	352	ALA	0	-0.015	-0.015	19.913	0.027	0.027	0.000	0.000	0.000	0.000
320	A	353	ALA	0	0.010	0.013	17.080	0.058	0.058	0.000	0.000	0.000	0.000
321	A	354	VAL	0	0.003	0.000	19.091	0.086	0.086	0.000	0.000	0.000	0.000
322	A	355	SER	0	0.017	-0.014	17.002	0.088	0.088	0.000	0.000	0.000	0.000
323	A	356	GLY	0	-0.027	-0.013	19.591	-0.164	-0.164	0.000	0.000	0.000	0.000
324	A	357	MET	0	-0.043	-0.007	18.189	0.008	0.008	0.000	0.000	0.000	0.000
325	A	358	ILE	0	0.048	0.024	23.192	-0.272	-0.272	0.000	0.000	0.000	0.000
326	A	359	ALA	0	-0.002	-0.008	26.386	0.089	0.089	0.000	0.000	0.000	0.000
327	A	360	ILE	0	0.029	-0.005	28.092	-0.298	-0.298	0.000	0.000	0.000	0.000
328	A	361	SER	0	0.014	0.016	31.407	0.242	0.242	0.000	0.000	0.000	0.000
329	A	362	ARG	1	0.867	0.957	33.728	-9.297	-9.297	0.000	0.000	0.000	0.000

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