FMO DATABASE

FMODB ID: 17YLZ

Calculation Name: 3I05-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I05

Chain ID: A

ChEMBL ID:

UniProt ID: Q580R7

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	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	328
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5365659.03831
FMO2-HF: Nuclear repulsion	5230944.381617
FMO2-HF: Total energy	-134714.656693
FMO2-MP2: Total energy	-135101.814865

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:16:ASN)

Summations of interaction energy for fragment #1(A:16:ASN)

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.
1.127	5.445	0.114	-1.561	-2.87	0.003

Interaction energy analysis for fragmet #1(A:16:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.007

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	18	ASP	-1	-0.845	-0.918	3.620	-0.363	2.288	0.016	-1.143	-1.524	0.003
4	A	19	LYS	1	0.819	0.883	2.833	-1.426	-0.358	0.098	-0.333	-0.833	0.000
5	A	20	LEU	0	0.000	-0.003	4.200	0.252	0.674	0.001	-0.071	-0.351	0.000
6	A	21	ILE	0	0.010	0.005	6.819	0.295	0.295	0.000	0.000	0.000	0.000
7	A	22	LYS	1	0.866	0.930	7.712	0.332	0.332	0.000	0.000	0.000	0.000
8	A	23	ASP	-1	-0.790	-0.877	9.001	0.097	0.097	0.000	0.000	0.000	0.000
9	A	24	PHE	0	-0.020	-0.019	9.839	0.129	0.129	0.000	0.000	0.000	0.000
10	A	25	GLY	0	-0.003	0.018	12.743	0.013	0.013	0.000	0.000	0.000	0.000
11	A	26	SER	0	-0.037	-0.016	11.933	0.052	0.052	0.000	0.000	0.000	0.000
12	A	27	HIS	0	0.043	0.023	13.618	0.055	0.055	0.000	0.000	0.000	0.000
13	A	28	ALA	0	0.021	0.030	10.562	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	29	ILE	0	-0.064	-0.030	12.240	0.084	0.084	0.000	0.000	0.000	0.000
15	A	30	ASP	-1	-0.836	-0.920	13.902	-0.332	-0.332	0.000	0.000	0.000	0.000
16	A	31	GLU	-1	-0.889	-0.958	15.773	-0.269	-0.269	0.000	0.000	0.000	0.000
17	A	32	ALA	0	0.002	0.012	18.402	0.008	0.008	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.054	-0.026	17.377	0.008	0.008	0.000	0.000	0.000	0.000
19	A	34	LEU	0	-0.010	-0.014	16.257	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.928	-0.951	20.054	-0.175	-0.175	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.707	0.822	23.151	0.222	0.222	0.000	0.000	0.000	0.000
22	A	37	ILE	0	-0.017	-0.025	19.554	0.007	0.007	0.000	0.000	0.000	0.000
23	A	38	GLU	-1	-0.890	-0.951	23.635	-0.230	-0.230	0.000	0.000	0.000	0.000
24	A	39	ARG	1	0.830	0.879	25.457	0.191	0.191	0.000	0.000	0.000	0.000
25	A	40	VAL	0	-0.067	-0.019	26.819	0.011	0.011	0.000	0.000	0.000	0.000
26	A	41	LEU	0	-0.028	-0.015	24.713	0.007	0.007	0.000	0.000	0.000	0.000
27	A	42	GLY	0	-0.018	0.008	28.603	0.010	0.010	0.000	0.000	0.000	0.000
28	A	43	LYS	1	0.821	0.903	27.074	0.229	0.229	0.000	0.000	0.000	0.000
29	A	44	LYS	1	0.974	1.012	23.112	0.262	0.262	0.000	0.000	0.000	0.000
30	A	45	PRO	0	0.014	0.003	19.714	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	46	HIS	0	0.075	0.056	18.520	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	47	HIS	0	0.011	-0.010	16.855	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	48	PHE	0	-0.023	-0.024	14.436	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	49	LEU	0	0.021	0.027	13.516	-0.126	-0.126	0.000	0.000	0.000	0.000
35	A	50	ARG	1	0.831	0.897	14.686	0.326	0.326	0.000	0.000	0.000	0.000
36	A	51	ARG	1	0.758	0.857	13.350	0.471	0.471	0.000	0.000	0.000	0.000
37	A	52	GLY	0	0.036	0.033	10.829	-0.124	-0.124	0.000	0.000	0.000	0.000
38	A	53	ILE	0	-0.061	-0.033	9.127	-0.405	-0.405	0.000	0.000	0.000	0.000
39	A	54	PHE	0	0.019	-0.006	9.665	-0.265	-0.265	0.000	0.000	0.000	0.000
40	A	55	PHE	0	-0.024	-0.013	6.833	-0.113	-0.113	0.000	0.000	0.000	0.000
41	A	56	SER	0	-0.007	-0.018	9.937	0.128	0.128	0.000	0.000	0.000	0.000
42	A	57	HIS	0	0.034	0.010	11.708	0.035	0.035	0.000	0.000	0.000	0.000
43	A	58	ARG	1	0.797	0.883	15.180	0.396	0.396	0.000	0.000	0.000	0.000
44	A	59	ASP	-1	-0.785	-0.885	18.097	-0.241	-0.241	0.000	0.000	0.000	0.000
45	A	60	LEU	0	0.067	0.042	18.197	0.020	0.020	0.000	0.000	0.000	0.000
46	A	61	ASN	0	0.044	0.012	21.139	0.024	0.024	0.000	0.000	0.000	0.000
47	A	62	LEU	0	0.030	0.030	23.451	0.015	0.015	0.000	0.000	0.000	0.000
48	A	63	LEU	0	-0.022	0.002	23.676	0.013	0.013	0.000	0.000	0.000	0.000
49	A	64	LEU	0	0.011	-0.011	22.613	0.011	0.011	0.000	0.000	0.000	0.000
50	A	65	ASP	-1	-0.821	-0.893	26.505	-0.170	-0.170	0.000	0.000	0.000	0.000
51	A	66	VAL	0	-0.022	-0.011	29.115	0.012	0.012	0.000	0.000	0.000	0.000
52	A	67	TYR	0	-0.028	-0.024	28.896	0.008	0.008	0.000	0.000	0.000	0.000
53	A	68	GLU	-1	-0.748	-0.844	29.214	-0.168	-0.168	0.000	0.000	0.000	0.000
54	A	69	SER	0	-0.074	-0.030	32.217	0.012	0.012	0.000	0.000	0.000	0.000
55	A	70	GLY	0	-0.037	-0.013	34.349	0.009	0.009	0.000	0.000	0.000	0.000
56	A	71	GLN	0	-0.064	-0.029	33.157	0.003	0.003	0.000	0.000	0.000	0.000
57	A	72	PRO	0	-0.009	0.006	32.756	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	73	PHE	0	-0.015	-0.020	25.230	0.000	0.000	0.000	0.000	0.000	0.000
59	A	74	TYR	0	-0.055	-0.052	28.147	0.009	0.009	0.000	0.000	0.000	0.000
60	A	75	LEU	0	0.019	0.017	22.857	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	76	TYR	0	-0.014	-0.019	23.809	0.015	0.015	0.000	0.000	0.000	0.000
62	A	77	THR	0	0.001	0.005	20.189	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	78	GLY	0	0.060	0.024	21.819	0.029	0.029	0.000	0.000	0.000	0.000
64	A	79	ARG	1	0.852	0.926	22.189	0.145	0.145	0.000	0.000	0.000	0.000
65	A	80	GLY	0	0.011	0.011	22.812	0.018	0.018	0.000	0.000	0.000	0.000
66	A	81	PRO	0	-0.019	-0.009	24.483	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	82	SER	0	-0.015	-0.011	24.683	0.003	0.003	0.000	0.000	0.000	0.000
68	A	83	SER	0	0.035	0.013	26.836	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	84	GLU	-1	-0.913	-0.954	24.201	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	85	SER	0	-0.018	-0.002	26.701	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	86	MET	0	-0.022	-0.005	22.093	0.002	0.002	0.000	0.000	0.000	0.000
72	A	87	HIS	0	-0.027	-0.037	18.973	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	88	MET	0	0.026	0.014	19.004	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	89	GLY	0	0.028	-0.003	15.566	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	90	HIS	0	-0.022	-0.010	15.795	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	91	LEU	0	0.026	0.006	18.288	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	92	ILE	0	-0.016	0.018	13.694	0.009	0.009	0.000	0.000	0.000	0.000
78	A	93	PRO	0	0.053	0.025	15.990	0.005	0.005	0.000	0.000	0.000	0.000
79	A	94	PHE	0	0.029	0.029	18.237	0.029	0.029	0.000	0.000	0.000	0.000
80	A	95	MET	0	-0.002	-0.008	19.457	0.014	0.014	0.000	0.000	0.000	0.000
81	A	96	PHE	0	-0.007	-0.012	17.122	0.012	0.012	0.000	0.000	0.000	0.000
82	A	97	THR	0	0.010	-0.015	19.910	0.023	0.023	0.000	0.000	0.000	0.000
83	A	98	LYS	1	0.849	0.927	22.434	0.220	0.220	0.000	0.000	0.000	0.000
84	A	99	TRP	0	0.031	0.022	21.491	0.007	0.007	0.000	0.000	0.000	0.000
85	A	100	LEU	0	-0.004	-0.008	20.035	0.022	0.022	0.000	0.000	0.000	0.000
86	A	101	GLN	0	0.013	0.001	24.219	0.012	0.012	0.000	0.000	0.000	0.000
87	A	102	ASP	-1	-0.846	-0.917	27.515	-0.185	-0.185	0.000	0.000	0.000	0.000
88	A	103	SER	0	-0.096	-0.052	25.969	0.016	0.016	0.000	0.000	0.000	0.000
89	A	104	PHE	0	0.014	0.007	23.699	0.008	0.008	0.000	0.000	0.000	0.000
90	A	105	ARG	1	0.805	0.921	29.037	0.169	0.169	0.000	0.000	0.000	0.000
91	A	106	VAL	0	-0.030	-0.002	27.375	0.010	0.010	0.000	0.000	0.000	0.000
92	A	107	PRO	0	-0.017	-0.019	30.369	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	108	LEU	0	-0.035	-0.001	25.466	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	109	VAL	0	-0.009	0.000	27.495	0.013	0.013	0.000	0.000	0.000	0.000
95	A	110	ILE	0	-0.006	-0.026	25.635	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	111	GLN	0	-0.040	-0.028	26.182	0.000	0.000	0.000	0.000	0.000	0.000
97	A	112	MET	0	-0.031	-0.013	26.430	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	113	THR	0	-0.008	0.004	25.067	0.005	0.005	0.000	0.000	0.000	0.000
99	A	114	ASP	-1	-0.797	-0.918	28.056	-0.082	-0.082	0.000	0.000	0.000	0.000
100	A	115	ASP	-1	-0.787	-0.906	30.604	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	116	GLU	-1	-0.760	-0.847	25.091	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.822	0.892	23.683	0.101	0.101	0.000	0.000	0.000	0.000
103	A	118	PHE	0	-0.040	-0.013	28.795	0.011	0.011	0.000	0.000	0.000	0.000
104	A	119	TYR	0	-0.008	-0.010	30.134	0.011	0.011	0.000	0.000	0.000	0.000
105	A	120	PHE	0	-0.068	-0.017	23.423	0.010	0.010	0.000	0.000	0.000	0.000
106	A	121	ARG	1	0.889	0.946	24.940	0.016	0.016	0.000	0.000	0.000	0.000
107	A	122	ASN	0	0.028	0.019	30.227	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	123	ILE	0	-0.018	-0.011	30.871	0.002	0.002	0.000	0.000	0.000	0.000
109	A	124	PRO	0	0.036	0.012	34.906	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	125	MET	0	0.070	0.034	36.618	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	126	GLU	-1	-0.894	-0.939	37.182	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	127	GLN	0	-0.010	-0.013	34.993	0.000	0.000	0.000	0.000	0.000	0.000
113	A	128	VAL	0	-0.028	-0.025	31.516	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	129	GLU	-1	-0.840	-0.903	33.457	-0.073	-0.073	0.000	0.000	0.000	0.000
115	A	130	ALA	0	0.020	0.011	35.597	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	131	MET	0	-0.050	-0.024	30.625	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	132	THR	0	-0.012	-0.027	30.803	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	133	THR	0	0.007	0.002	31.917	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	134	GLU	-1	-0.782	-0.873	32.744	-0.090	-0.090	0.000	0.000	0.000	0.000
120	A	135	ASN	0	-0.026	-0.019	27.668	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	136	ILE	0	0.043	0.018	29.005	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	137	LYS	1	0.878	0.948	31.230	0.073	0.073	0.000	0.000	0.000	0.000
123	A	138	ASP	-1	-0.832	-0.900	27.539	-0.138	-0.138	0.000	0.000	0.000	0.000
124	A	139	ILE	0	0.028	0.011	26.068	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	140	ILE	0	0.024	0.025	28.435	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	141	ALA	0	-0.001	0.009	30.575	0.000	0.000	0.000	0.000	0.000	0.000
127	A	142	MET	0	-0.115	-0.066	23.515	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	143	GLY	0	-0.047	-0.016	28.665	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	144	PHE	0	-0.066	-0.038	24.736	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	145	ASP	-1	-0.742	-0.865	30.648	-0.130	-0.130	0.000	0.000	0.000	0.000
131	A	146	PRO	0	0.025	0.011	33.578	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	147	GLU	-1	-0.914	-0.942	35.779	-0.101	-0.101	0.000	0.000	0.000	0.000
133	A	148	LEU	0	-0.090	-0.049	32.557	0.001	0.001	0.000	0.000	0.000	0.000
134	A	149	THR	0	-0.012	-0.007	29.882	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	150	PHE	0	-0.009	-0.004	31.539	0.010	0.010	0.000	0.000	0.000	0.000
136	A	151	ILE	0	0.005	0.013	29.913	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	152	PHE	0	0.001	-0.007	29.502	0.009	0.009	0.000	0.000	0.000	0.000
138	A	153	ARG	1	0.956	0.986	31.288	0.070	0.070	0.000	0.000	0.000	0.000
139	A	154	ASP	-1	-0.784	-0.891	29.664	-0.107	-0.107	0.000	0.000	0.000	0.000
140	A	155	PHE	0	-0.044	-0.047	33.089	0.006	0.006	0.000	0.000	0.000	0.000
141	A	156	ASP	-1	-0.885	-0.921	36.302	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	157	TYR	0	-0.025	-0.068	33.870	0.002	0.002	0.000	0.000	0.000	0.000
143	A	158	MET	0	0.031	0.018	33.470	0.000	0.000	0.000	0.000	0.000	0.000
144	A	159	GLY	0	-0.040	-0.021	36.575	0.004	0.004	0.000	0.000	0.000	0.000
145	A	160	CYS	0	-0.046	-0.016	37.883	0.003	0.003	0.000	0.000	0.000	0.000
146	A	161	MET	0	-0.012	0.009	31.231	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	162	TYR	0	0.052	0.016	35.931	0.000	0.000	0.000	0.000	0.000	0.000
148	A	163	ARG	1	0.977	0.992	37.425	0.059	0.059	0.000	0.000	0.000	0.000
149	A	164	THR	0	-0.001	0.004	32.902	0.003	0.003	0.000	0.000	0.000	0.000
150	A	165	VAL	0	0.054	0.031	32.397	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	166	ALA	0	0.003	0.005	33.874	0.003	0.003	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.826	0.915	35.176	0.083	0.083	0.000	0.000	0.000	0.000
153	A	168	ILE	0	-0.002	0.010	28.950	0.001	0.001	0.000	0.000	0.000	0.000
154	A	169	GLU	-1	-0.867	-0.937	31.907	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	170	ARG	1	0.902	0.953	33.434	0.049	0.049	0.000	0.000	0.000	0.000
156	A	171	ALA	0	-0.126	-0.061	31.584	0.005	0.005	0.000	0.000	0.000	0.000
157	A	172	PHE	0	0.012	0.005	26.378	0.000	0.000	0.000	0.000	0.000	0.000
158	A	173	THR	0	0.026	-0.002	30.561	0.008	0.008	0.000	0.000	0.000	0.000
159	A	174	ALA	0	0.055	0.020	30.175	0.000	0.000	0.000	0.000	0.000	0.000
160	A	175	SER	0	0.012	-0.002	29.804	0.007	0.007	0.000	0.000	0.000	0.000
161	A	176	GLN	0	0.061	0.047	26.890	0.008	0.008	0.000	0.000	0.000	0.000
162	A	177	VAL	0	0.039	0.025	25.527	0.002	0.002	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.932	0.969	25.162	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	179	GLY	0	-0.040	-0.012	24.506	0.012	0.012	0.000	0.000	0.000	0.000
165	A	180	CYS	0	-0.091	-0.040	20.875	0.016	0.016	0.000	0.000	0.000	0.000
166	A	181	PHE	0	0.007	-0.013	20.416	0.008	0.008	0.000	0.000	0.000	0.000
167	A	182	GLY	0	-0.016	0.016	22.242	0.009	0.009	0.000	0.000	0.000	0.000
168	A	183	PHE	0	-0.043	-0.020	23.836	0.003	0.003	0.000	0.000	0.000	0.000
169	A	184	ALA	0	0.018	0.006	27.058	0.006	0.006	0.000	0.000	0.000	0.000
170	A	185	MET	0	-0.028	-0.024	29.826	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	186	GLU	-1	-0.909	-0.958	32.221	0.051	0.051	0.000	0.000	0.000	0.000
172	A	187	ASP	-1	-0.891	-0.931	28.544	0.031	0.031	0.000	0.000	0.000	0.000
173	A	188	ASN	0	-0.035	-0.032	31.884	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	189	CYS	0	0.015	-0.028	32.502	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	190	GLY	0	0.054	0.044	33.145	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	191	ARG	1	0.839	0.907	24.577	0.017	0.017	0.000	0.000	0.000	0.000
177	A	192	TRP	0	-0.058	-0.036	28.542	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	193	MET	0	-0.012	0.003	29.851	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	194	PHE	0	0.030	0.023	24.524	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	195	PRO	0	0.003	0.005	25.160	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	196	ALA	0	0.020	0.003	26.417	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	197	ILE	0	0.001	0.001	29.036	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	198	GLN	0	0.019	0.022	21.822	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	199	ALA	0	-0.024	-0.002	25.267	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	200	ALA	0	-0.010	0.003	26.270	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	201	PRO	0	0.048	0.028	26.849	0.001	0.001	0.000	0.000	0.000	0.000
187	A	202	SER	0	-0.055	-0.041	24.834	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	203	PHE	0	-0.047	-0.024	26.470	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	204	SER	0	0.110	0.065	30.048	0.006	0.006	0.000	0.000	0.000	0.000
190	A	205	ALA	0	-0.028	-0.015	32.587	0.005	0.005	0.000	0.000	0.000	0.000
191	A	206	ALA	0	-0.033	-0.019	32.209	0.008	0.008	0.000	0.000	0.000	0.000
192	A	207	PHE	0	-0.002	0.022	30.095	0.002	0.002	0.000	0.000	0.000	0.000
193	A	208	PRO	0	0.048	0.041	35.648	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	209	HIS	0	-0.042	-0.007	36.061	0.006	0.006	0.000	0.000	0.000	0.000
195	A	210	ILE	0	0.023	-0.003	33.401	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	211	PHE	0	-0.016	-0.024	31.727	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	212	PRO	0	0.021	0.022	37.333	0.004	0.004	0.000	0.000	0.000	0.000
198	A	213	PRO	0	0.055	0.006	39.952	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	214	SER	0	-0.059	-0.028	40.997	0.000	0.000	0.000	0.000	0.000	0.000
200	A	215	MET	0	-0.040	-0.021	39.576	0.000	0.000	0.000	0.000	0.000	0.000
201	A	216	GLY	0	-0.004	0.022	38.396	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	217	ASN	0	-0.082	-0.045	32.809	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	218	VAL	0	0.004	0.007	31.198	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	219	PHE	0	0.031	0.001	24.833	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	220	CYS	0	-0.004	0.024	25.726	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	221	LEU	0	0.009	0.002	19.626	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	222	ILE	0	0.022	0.001	18.977	0.005	0.005	0.000	0.000	0.000	0.000
208	A	223	PRO	0	-0.045	-0.010	16.892	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	224	GLN	0	0.003	-0.015	14.429	0.049	0.049	0.000	0.000	0.000	0.000
210	A	225	ALA	0	0.028	0.027	10.183	-0.101	-0.101	0.000	0.000	0.000	0.000
211	A	226	ILE	0	0.007	-0.011	6.354	0.091	0.091	0.000	0.000	0.000	0.000
212	A	227	ASP	-1	-0.861	-0.942	8.901	-0.427	-0.427	0.000	0.000	0.000	0.000
213	A	228	GLN	0	-0.016	-0.006	10.240	0.230	0.230	0.000	0.000	0.000	0.000
214	A	229	ASP	-1	-0.742	-0.864	12.901	-0.334	-0.334	0.000	0.000	0.000	0.000
215	A	230	PRO	0	-0.050	-0.043	13.023	0.048	0.048	0.000	0.000	0.000	0.000
216	A	231	TYR	0	0.028	0.030	15.852	0.049	0.049	0.000	0.000	0.000	0.000
217	A	232	PHE	0	-0.017	-0.015	17.508	0.020	0.020	0.000	0.000	0.000	0.000
218	A	233	ARG	1	0.844	0.923	14.102	0.186	0.186	0.000	0.000	0.000	0.000
219	A	234	LEU	0	0.017	0.028	20.484	0.009	0.009	0.000	0.000	0.000	0.000
220	A	235	THR	0	0.000	-0.004	22.782	0.001	0.001	0.000	0.000	0.000	0.000
221	A	236	ARG	1	0.829	0.880	20.081	0.260	0.260	0.000	0.000	0.000	0.000
222	A	237	ASP	-1	-0.973	-0.978	24.077	-0.091	-0.091	0.000	0.000	0.000	0.000
223	A	238	ILE	0	0.022	0.009	25.976	0.011	0.011	0.000	0.000	0.000	0.000
224	A	239	ALA	0	0.005	0.004	27.898	0.007	0.007	0.000	0.000	0.000	0.000
225	A	240	PRO	0	0.036	0.016	28.860	0.007	0.007	0.000	0.000	0.000	0.000
226	A	241	ARG	1	0.941	0.988	32.125	0.062	0.062	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.072	-0.033	31.905	0.008	0.008	0.000	0.000	0.000	0.000
228	A	243	GLY	0	-0.008	0.010	34.568	0.002	0.002	0.000	0.000	0.000	0.000
229	A	244	TYR	0	-0.041	-0.031	31.210	0.002	0.002	0.000	0.000	0.000	0.000
230	A	245	LEU	0	0.016	0.002	28.817	0.003	0.003	0.000	0.000	0.000	0.000
231	A	246	LYS	1	0.942	0.968	24.111	0.160	0.160	0.000	0.000	0.000	0.000
232	A	247	PRO	0	0.008	0.032	22.936	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	248	ALA	0	0.030	0.020	21.355	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	249	VAL	0	-0.019	-0.002	16.041	0.004	0.004	0.000	0.000	0.000	0.000
235	A	250	ILE	0	-0.015	-0.004	15.094	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	251	HIS	0	0.003	-0.012	10.471	-0.062	-0.062	0.000	0.000	0.000	0.000
237	A	252	SER	0	0.005	0.001	10.617	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.828	0.914	4.989	2.492	2.492	0.000	0.000	0.000	0.000
239	A	254	PHE	0	-0.001	-0.004	3.957	0.415	0.592	-0.001	-0.014	-0.162	0.000
240	A	255	PHE	0	0.018	0.023	7.519	-0.054	-0.054	0.000	0.000	0.000	0.000
241	A	256	PRO	0	-0.012	0.007	9.391	0.125	0.125	0.000	0.000	0.000	0.000
242	A	257	GLY	0	0.038	0.015	10.668	0.054	0.054	0.000	0.000	0.000	0.000
243	A	258	LEU	0	0.005	0.002	13.870	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	272	ALA	0	0.053	0.030	19.053	0.003	0.003	0.000	0.000	0.000	0.000
245	A	273	VAL	0	-0.057	-0.035	20.246	0.017	0.017	0.000	0.000	0.000	0.000
246	A	274	LEU	0	-0.001	-0.009	21.696	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	275	LEU	0	0.042	0.020	24.305	0.002	0.002	0.000	0.000	0.000	0.000
248	A	276	THR	0	0.034	0.024	26.352	0.004	0.004	0.000	0.000	0.000	0.000
249	A	277	ASP	-1	-0.834	-0.876	25.836	-0.092	-0.092	0.000	0.000	0.000	0.000
250	A	278	THR	0	0.074	0.007	29.134	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	279	GLU	-1	-0.776	-0.890	30.122	-0.093	-0.093	0.000	0.000	0.000	0.000
252	A	280	LYS	1	0.842	0.909	30.195	0.034	0.034	0.000	0.000	0.000	0.000
253	A	281	MET	0	0.018	0.034	28.706	0.003	0.003	0.000	0.000	0.000	0.000
254	A	282	VAL	0	0.068	0.042	24.847	0.001	0.001	0.000	0.000	0.000	0.000
255	A	283	LYS	1	0.907	0.937	25.597	0.049	0.049	0.000	0.000	0.000	0.000
256	A	284	ASP	-1	-0.876	-0.922	27.141	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	285	LYS	1	0.798	0.876	23.343	0.095	0.095	0.000	0.000	0.000	0.000
258	A	286	ILE	0	0.006	0.030	21.349	0.004	0.004	0.000	0.000	0.000	0.000
259	A	287	ASN	0	-0.045	-0.011	22.459	0.014	0.014	0.000	0.000	0.000	0.000
260	A	310	VAL	0	0.001	-0.022	16.651	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	311	ASP	-1	-0.849	-0.892	10.823	-0.314	-0.314	0.000	0.000	0.000	0.000
262	A	312	VAL	0	0.088	0.019	11.952	-0.113	-0.113	0.000	0.000	0.000	0.000
263	A	313	PRO	0	-0.030	-0.010	13.528	-0.076	-0.076	0.000	0.000	0.000	0.000
264	A	314	ILE	0	0.045	0.013	14.070	-0.027	-0.027	0.000	0.000	0.000	0.000
265	A	315	GLN	0	-0.020	-0.020	8.492	-0.343	-0.343	0.000	0.000	0.000	0.000
266	A	316	TRP	0	-0.003	-0.012	12.710	-0.041	-0.041	0.000	0.000	0.000	0.000
267	A	317	LEU	0	0.011	0.003	15.459	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	318	SER	0	-0.028	-0.017	12.802	0.010	0.010	0.000	0.000	0.000	0.000
269	A	319	PHE	0	-0.006	0.002	10.114	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	320	PHE	0	-0.005	-0.013	15.384	0.023	0.023	0.000	0.000	0.000	0.000
271	A	321	LEU	0	0.001	0.028	19.096	0.036	0.036	0.000	0.000	0.000	0.000
272	A	322	GLU	-1	-0.875	-0.939	20.101	-0.335	-0.335	0.000	0.000	0.000	0.000
273	A	323	ASP	-1	-0.908	-0.959	22.222	-0.223	-0.223	0.000	0.000	0.000	0.000
274	A	324	ASP	-1	-0.801	-0.892	20.170	-0.352	-0.352	0.000	0.000	0.000	0.000
275	A	325	GLU	-1	-0.813	-0.897	21.430	-0.172	-0.172	0.000	0.000	0.000	0.000
276	A	326	GLU	-1	-0.810	-0.873	23.866	-0.146	-0.146	0.000	0.000	0.000	0.000
277	A	327	LEU	0	-0.031	-0.016	16.058	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	328	ALA	0	-0.029	-0.015	19.774	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	329	ARG	1	0.725	0.825	20.798	0.166	0.166	0.000	0.000	0.000	0.000
280	A	330	VAL	0	-0.001	0.004	19.940	0.015	0.015	0.000	0.000	0.000	0.000
281	A	331	LYS	1	0.844	0.945	13.496	0.540	0.540	0.000	0.000	0.000	0.000
282	A	332	LYS	1	0.933	0.962	19.081	0.160	0.160	0.000	0.000	0.000	0.000
283	A	340	MET	0	0.078	0.049	25.726	0.007	0.007	0.000	0.000	0.000	0.000
284	A	341	THR	0	-0.004	-0.027	22.101	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	342	GLY	0	0.029	-0.009	23.610	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	343	GLU	-1	-0.791	-0.872	26.323	-0.081	-0.081	0.000	0.000	0.000	0.000
287	A	344	VAL	0	0.014	0.012	19.874	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	345	LYS	1	0.867	0.915	21.209	0.040	0.040	0.000	0.000	0.000	0.000
289	A	346	LYS	1	0.840	0.912	23.847	0.075	0.075	0.000	0.000	0.000	0.000
290	A	347	LEU	0	0.039	0.030	22.848	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	348	LEU	0	0.001	0.002	19.018	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	349	ILE	0	0.008	0.002	22.660	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	350	ASN	0	-0.014	0.007	25.533	0.008	0.008	0.000	0.000	0.000	0.000
294	A	351	THR	0	-0.012	-0.015	23.180	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	352	ILE	0	0.019	0.005	20.449	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	353	THR	0	-0.016	-0.011	24.363	0.006	0.006	0.000	0.000	0.000	0.000
297	A	354	ALA	0	-0.010	0.015	27.736	0.006	0.006	0.000	0.000	0.000	0.000
298	A	355	ILE	0	0.018	0.034	22.355	0.006	0.006	0.000	0.000	0.000	0.000
299	A	356	THR	0	0.021	0.001	25.372	0.008	0.008	0.000	0.000	0.000	0.000
300	A	357	LYS	1	0.906	0.946	27.792	0.109	0.109	0.000	0.000	0.000	0.000
301	A	358	THR	0	-0.043	-0.045	29.538	0.009	0.009	0.000	0.000	0.000	0.000
302	A	359	HIS	0	-0.050	-0.033	27.997	0.009	0.009	0.000	0.000	0.000	0.000
303	A	360	GLN	0	-0.060	-0.060	29.719	0.014	0.014	0.000	0.000	0.000	0.000
304	A	361	GLU	-1	-0.943	-0.971	32.648	-0.086	-0.086	0.000	0.000	0.000	0.000
305	A	362	LYS	1	0.949	0.966	30.515	0.165	0.165	0.000	0.000	0.000	0.000
306	A	363	ARG	1	0.782	0.869	31.418	0.108	0.108	0.000	0.000	0.000	0.000
307	A	364	LYS	1	0.816	0.914	34.364	0.089	0.089	0.000	0.000	0.000	0.000
308	A	365	LEU	0	-0.038	-0.017	37.574	0.006	0.006	0.000	0.000	0.000	0.000
309	A	366	VAL	0	-0.046	-0.005	34.268	0.000	0.000	0.000	0.000	0.000	0.000
310	A	367	THR	0	-0.022	-0.026	37.739	0.005	0.005	0.000	0.000	0.000	0.000
311	A	368	ASP	-1	-0.850	-0.949	39.697	-0.075	-0.075	0.000	0.000	0.000	0.000
312	A	369	GLU	-1	-0.878	-0.945	41.254	-0.069	-0.069	0.000	0.000	0.000	0.000
313	A	370	ASP	-1	-0.828	-0.883	37.768	-0.097	-0.097	0.000	0.000	0.000	0.000
314	A	371	VAL	0	-0.009	-0.008	35.969	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	372	GLN	0	-0.012	0.009	37.704	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	373	LEU	0	-0.008	0.005	39.270	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	374	PHE	0	0.004	-0.023	32.742	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	375	THR	0	-0.032	-0.037	34.846	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	376	SER	0	-0.043	-0.002	36.778	0.003	0.003	0.000	0.000	0.000	0.000
320	A	377	THR	0	-0.015	-0.018	38.501	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	378	ARG	1	0.789	0.892	35.755	0.115	0.115	0.000	0.000	0.000	0.000
322	A	379	ILE	0	-0.006	-0.012	40.127	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	380	MET	0	0.011	0.023	34.474	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	381	GLY	0	0.089	0.037	36.332	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	382	PRO	0	-0.033	-0.031	35.769	0.006	0.006	0.000	0.000	0.000	0.000
326	A	383	ALA	0	-0.001	0.035	38.754	0.007	0.007	0.000	0.000	0.000	0.000
327	A	384	LYS	1	1.018	0.991	40.521	0.104	0.104	0.000	0.000	0.000	0.000
328	A	385	LYS	1	0.866	0.953	43.432	0.083	0.083	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ASN)