FMO DATABASE

FMODB ID: V5NG1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5362949.13278
FMO2-HF: Nuclear repulsion	5228236.18904
FMO2-HF: Total energy	-134712.94374
FMO2-MP2: Total energy	-135100.111036

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.
0.12	4.362	0.134	-1.54	-2.837	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 : -0.004

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	-0.843	-0.916	3.578	-1.358	1.279	0.029	-1.154	-1.512	0.003
4	A	19	LYS	1	0.814	0.881	2.790	-1.352	-0.284	0.107	-0.321	-0.854	0.000
5	A	20	LEU	0	-0.001	-0.003	4.353	0.248	0.615	-0.001	-0.052	-0.315	0.000
6	A	21	ILE	0	0.012	0.010	6.827	0.310	0.310	0.000	0.000	0.000	0.000
7	A	22	LYS	1	0.882	0.953	7.764	0.467	0.467	0.000	0.000	0.000	0.000
8	A	23	ASP	-1	-0.808	-0.903	8.655	-0.177	-0.177	0.000	0.000	0.000	0.000
9	A	24	PHE	0	-0.004	-0.006	8.847	0.142	0.142	0.000	0.000	0.000	0.000
10	A	25	GLY	0	-0.028	0.004	12.791	0.028	0.028	0.000	0.000	0.000	0.000
11	A	26	SER	0	-0.063	-0.031	11.945	0.065	0.065	0.000	0.000	0.000	0.000
12	A	27	HIS	0	0.034	0.011	13.705	0.060	0.060	0.000	0.000	0.000	0.000
13	A	28	ALA	0	0.019	0.026	10.657	-0.105	-0.105	0.000	0.000	0.000	0.000
14	A	29	ILE	0	-0.059	-0.027	12.134	0.088	0.088	0.000	0.000	0.000	0.000
15	A	30	ASP	-1	-0.869	-0.928	13.724	-0.358	-0.358	0.000	0.000	0.000	0.000
16	A	31	GLU	-1	-0.870	-0.963	15.857	-0.263	-0.263	0.000	0.000	0.000	0.000
17	A	32	ALA	0	0.004	0.015	18.314	0.010	0.010	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.041	-0.011	17.289	0.010	0.010	0.000	0.000	0.000	0.000
19	A	34	LEU	0	-0.022	-0.023	15.909	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.915	-0.946	19.895	-0.173	-0.173	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.759	0.855	22.978	0.236	0.236	0.000	0.000	0.000	0.000
22	A	37	ILE	0	-0.014	-0.021	19.429	0.008	0.008	0.000	0.000	0.000	0.000
23	A	38	GLU	-1	-0.941	-0.967	23.477	-0.213	-0.213	0.000	0.000	0.000	0.000
24	A	39	ARG	1	0.893	0.941	25.313	0.196	0.196	0.000	0.000	0.000	0.000
25	A	40	VAL	0	-0.051	-0.009	26.607	0.011	0.011	0.000	0.000	0.000	0.000
26	A	41	LEU	0	-0.031	-0.023	24.565	0.006	0.006	0.000	0.000	0.000	0.000
27	A	42	GLY	0	-0.008	0.016	28.463	0.011	0.011	0.000	0.000	0.000	0.000
28	A	43	LYS	1	0.846	0.925	26.802	0.228	0.228	0.000	0.000	0.000	0.000
29	A	44	LYS	1	1.030	1.032	23.478	0.244	0.244	0.000	0.000	0.000	0.000
30	A	45	PRO	0	0.034	0.010	19.656	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	46	HIS	0	0.046	0.049	18.579	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	47	HIS	0	0.020	-0.005	17.051	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	48	PHE	0	-0.008	-0.013	14.392	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	49	LEU	0	0.016	0.020	13.424	-0.124	-0.124	0.000	0.000	0.000	0.000
35	A	50	ARG	1	0.795	0.865	14.567	0.313	0.313	0.000	0.000	0.000	0.000
36	A	51	ARG	1	0.762	0.868	13.293	0.444	0.444	0.000	0.000	0.000	0.000
37	A	52	GLY	0	0.020	0.024	10.714	-0.111	-0.111	0.000	0.000	0.000	0.000
38	A	53	ILE	0	-0.074	-0.049	9.022	-0.396	-0.396	0.000	0.000	0.000	0.000
39	A	54	PHE	0	0.014	-0.012	9.568	-0.274	-0.274	0.000	0.000	0.000	0.000
40	A	55	PHE	0	-0.009	-0.004	6.655	-0.096	-0.096	0.000	0.000	0.000	0.000
41	A	56	SER	0	0.001	0.004	9.705	0.127	0.127	0.000	0.000	0.000	0.000
42	A	57	HIS	0	0.048	0.016	11.522	0.034	0.034	0.000	0.000	0.000	0.000
43	A	58	ARG	1	0.821	0.908	14.996	0.448	0.448	0.000	0.000	0.000	0.000
44	A	59	ASP	-1	-0.811	-0.910	17.912	-0.255	-0.255	0.000	0.000	0.000	0.000
45	A	60	LEU	0	0.056	0.031	17.996	0.023	0.023	0.000	0.000	0.000	0.000
46	A	61	ASN	0	0.032	0.000	20.956	0.024	0.024	0.000	0.000	0.000	0.000
47	A	62	LEU	0	0.039	0.031	23.259	0.016	0.016	0.000	0.000	0.000	0.000
48	A	63	LEU	0	-0.017	0.010	23.324	0.013	0.013	0.000	0.000	0.000	0.000
49	A	64	LEU	0	0.005	-0.020	22.419	0.013	0.013	0.000	0.000	0.000	0.000
50	A	65	ASP	-1	-0.838	-0.888	26.327	-0.177	-0.177	0.000	0.000	0.000	0.000
51	A	66	VAL	0	-0.018	-0.010	28.930	0.013	0.013	0.000	0.000	0.000	0.000
52	A	67	TYR	0	-0.035	-0.025	28.705	0.009	0.009	0.000	0.000	0.000	0.000
53	A	68	GLU	-1	-0.861	-0.940	29.333	-0.166	-0.166	0.000	0.000	0.000	0.000
54	A	69	SER	0	-0.082	-0.032	32.042	0.012	0.012	0.000	0.000	0.000	0.000
55	A	70	GLY	0	-0.039	-0.014	34.178	0.009	0.009	0.000	0.000	0.000	0.000
56	A	71	GLN	0	-0.064	-0.025	33.102	0.004	0.004	0.000	0.000	0.000	0.000
57	A	72	PRO	0	-0.010	0.005	32.623	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	73	PHE	0	-0.013	-0.023	25.072	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	74	TYR	0	-0.059	-0.070	28.001	0.009	0.009	0.000	0.000	0.000	0.000
60	A	75	LEU	0	0.024	0.017	22.678	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	76	TYR	0	-0.012	-0.013	23.698	0.016	0.016	0.000	0.000	0.000	0.000
62	A	77	THR	0	-0.005	0.005	20.183	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	78	GLY	0	0.055	0.017	21.765	0.029	0.029	0.000	0.000	0.000	0.000
64	A	79	ARG	1	0.851	0.932	22.028	0.145	0.145	0.000	0.000	0.000	0.000
65	A	80	GLY	0	0.022	0.019	22.791	0.016	0.016	0.000	0.000	0.000	0.000
66	A	81	PRO	0	-0.020	-0.012	24.471	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	82	SER	0	-0.049	-0.031	24.724	0.005	0.005	0.000	0.000	0.000	0.000
68	A	83	SER	0	0.044	0.010	26.848	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	84	GLU	-1	-0.944	-0.981	24.404	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	85	SER	0	0.019	0.026	26.692	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	86	MET	0	-0.038	-0.018	22.248	0.002	0.002	0.000	0.000	0.000	0.000
72	A	87	HIS	0	0.018	0.007	18.943	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	88	MET	0	0.038	0.012	18.951	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	89	GLY	0	0.026	0.002	15.544	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	90	HIS	0	-0.002	-0.008	15.760	-0.056	-0.056	0.000	0.000	0.000	0.000
76	A	91	LEU	0	0.005	-0.004	18.257	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	92	ILE	0	0.001	0.026	13.747	0.006	0.006	0.000	0.000	0.000	0.000
78	A	93	PRO	0	0.049	0.024	15.983	0.001	0.001	0.000	0.000	0.000	0.000
79	A	94	PHE	0	0.039	0.017	18.186	0.027	0.027	0.000	0.000	0.000	0.000
80	A	95	MET	0	-0.019	-0.015	19.422	0.016	0.016	0.000	0.000	0.000	0.000
81	A	96	PHE	0	-0.005	-0.012	17.497	0.011	0.011	0.000	0.000	0.000	0.000
82	A	97	THR	0	0.015	0.005	19.836	0.021	0.021	0.000	0.000	0.000	0.000
83	A	98	LYS	1	0.954	0.989	22.350	0.218	0.218	0.000	0.000	0.000	0.000
84	A	99	TRP	0	0.024	0.022	21.064	0.006	0.006	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.000	-0.008	20.036	0.019	0.019	0.000	0.000	0.000	0.000
86	A	101	GLN	0	0.015	-0.003	24.108	0.005	0.005	0.000	0.000	0.000	0.000
87	A	102	ASP	-1	-0.938	-0.978	27.412	-0.183	-0.183	0.000	0.000	0.000	0.000
88	A	103	SER	0	-0.115	-0.066	25.761	0.015	0.015	0.000	0.000	0.000	0.000
89	A	104	PHE	0	0.012	0.003	23.844	0.008	0.008	0.000	0.000	0.000	0.000
90	A	105	ARG	1	0.853	0.955	28.906	0.171	0.171	0.000	0.000	0.000	0.000
91	A	106	VAL	0	-0.032	-0.009	27.241	0.010	0.010	0.000	0.000	0.000	0.000
92	A	107	PRO	0	-0.016	-0.016	30.259	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	108	LEU	0	-0.019	0.000	25.113	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	109	VAL	0	-0.008	0.003	27.311	0.013	0.013	0.000	0.000	0.000	0.000
95	A	110	ILE	0	-0.001	-0.024	25.610	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	111	GLN	0	-0.035	-0.030	26.169	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	112	MET	0	-0.046	-0.022	26.386	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	113	THR	0	-0.004	0.012	25.182	0.003	0.003	0.000	0.000	0.000	0.000
99	A	114	ASP	-1	-0.814	-0.933	28.035	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	115	ASP	-1	-0.780	-0.908	30.501	-0.076	-0.076	0.000	0.000	0.000	0.000
101	A	116	GLU	-1	-0.842	-0.903	24.700	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.788	0.867	23.691	0.101	0.101	0.000	0.000	0.000	0.000
103	A	118	PHE	0	-0.034	-0.010	28.809	0.012	0.012	0.000	0.000	0.000	0.000
104	A	119	TYR	0	0.027	0.020	30.202	0.007	0.007	0.000	0.000	0.000	0.000
105	A	120	PHE	0	-0.051	-0.021	23.777	0.008	0.008	0.000	0.000	0.000	0.000
106	A	121	ARG	1	0.897	0.960	25.508	0.012	0.012	0.000	0.000	0.000	0.000
107	A	122	ASN	0	0.015	0.012	30.271	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	123	ILE	0	0.000	-0.006	30.717	0.003	0.003	0.000	0.000	0.000	0.000
109	A	124	PRO	0	0.014	0.002	34.943	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	125	MET	0	0.073	0.037	36.640	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	126	GLU	-1	-0.879	-0.938	37.188	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	127	GLN	0	-0.013	-0.007	35.009	0.001	0.001	0.000	0.000	0.000	0.000
113	A	128	VAL	0	-0.029	-0.024	31.856	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	129	GLU	-1	-0.860	-0.906	33.456	-0.066	-0.066	0.000	0.000	0.000	0.000
115	A	130	ALA	0	0.009	0.006	35.586	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	131	MET	0	-0.040	-0.020	30.670	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	132	THR	0	-0.008	-0.037	30.612	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	133	THR	0	0.030	0.011	31.893	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	134	GLU	-1	-0.832	-0.904	32.461	-0.080	-0.080	0.000	0.000	0.000	0.000
120	A	135	ASN	0	-0.012	-0.011	27.676	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	136	ILE	0	0.038	0.013	28.970	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	137	LYS	1	0.927	0.970	31.191	0.068	0.068	0.000	0.000	0.000	0.000
123	A	138	ASP	-1	-0.866	-0.914	27.510	-0.126	-0.126	0.000	0.000	0.000	0.000
124	A	139	ILE	0	0.051	0.030	26.359	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	140	ILE	0	0.028	0.023	28.381	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	141	ALA	0	-0.001	0.008	30.621	0.000	0.000	0.000	0.000	0.000	0.000
127	A	142	MET	0	-0.096	-0.048	22.972	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	143	GLY	0	-0.066	-0.033	28.619	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	144	PHE	0	-0.072	-0.034	24.713	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	145	ASP	-1	-0.753	-0.874	30.597	-0.124	-0.124	0.000	0.000	0.000	0.000
131	A	146	PRO	0	0.018	-0.004	33.512	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	147	GLU	-1	-0.941	-0.973	35.714	-0.100	-0.100	0.000	0.000	0.000	0.000
133	A	148	LEU	0	-0.103	-0.052	32.386	0.000	0.000	0.000	0.000	0.000	0.000
134	A	149	THR	0	-0.056	-0.012	30.149	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	150	PHE	0	0.006	-0.002	31.468	0.010	0.010	0.000	0.000	0.000	0.000
136	A	151	ILE	0	0.006	0.014	29.976	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	152	PHE	0	0.007	-0.004	29.433	0.008	0.008	0.000	0.000	0.000	0.000
138	A	153	ARG	1	0.992	1.000	31.242	0.072	0.072	0.000	0.000	0.000	0.000
139	A	154	ASP	-1	-0.732	-0.847	29.772	-0.111	-0.111	0.000	0.000	0.000	0.000
140	A	155	PHE	0	-0.045	-0.039	33.057	0.005	0.005	0.000	0.000	0.000	0.000
141	A	156	ASP	-1	-0.900	-0.932	36.275	-0.067	-0.067	0.000	0.000	0.000	0.000
142	A	157	TYR	0	-0.048	-0.087	33.830	0.002	0.002	0.000	0.000	0.000	0.000
143	A	158	MET	0	0.030	0.006	33.320	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	159	GLY	0	-0.044	-0.020	36.534	0.004	0.004	0.000	0.000	0.000	0.000
145	A	160	CYS	0	-0.050	-0.019	37.895	0.002	0.002	0.000	0.000	0.000	0.000
146	A	161	MET	0	-0.004	0.013	31.153	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	162	TYR	0	0.049	0.020	35.876	0.000	0.000	0.000	0.000	0.000	0.000
148	A	163	ARG	1	0.977	0.986	37.379	0.063	0.063	0.000	0.000	0.000	0.000
149	A	164	THR	0	-0.046	-0.016	32.886	0.002	0.002	0.000	0.000	0.000	0.000
150	A	165	VAL	0	0.109	0.050	32.353	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	166	ALA	0	-0.014	-0.003	33.834	0.002	0.002	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.853	0.924	35.173	0.087	0.087	0.000	0.000	0.000	0.000
153	A	168	ILE	0	0.002	0.017	28.845	0.001	0.001	0.000	0.000	0.000	0.000
154	A	169	GLU	-1	-0.834	-0.928	31.873	-0.061	-0.061	0.000	0.000	0.000	0.000
155	A	170	ARG	1	0.885	0.949	33.406	0.059	0.059	0.000	0.000	0.000	0.000
156	A	171	ALA	0	-0.129	-0.070	31.444	0.004	0.004	0.000	0.000	0.000	0.000
157	A	172	PHE	0	0.021	0.018	26.291	0.000	0.000	0.000	0.000	0.000	0.000
158	A	173	THR	0	0.018	0.009	30.515	0.009	0.009	0.000	0.000	0.000	0.000
159	A	174	ALA	0	0.069	0.023	30.176	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	175	SER	0	-0.016	-0.011	29.821	0.005	0.005	0.000	0.000	0.000	0.000
161	A	176	GLN	0	0.045	0.018	26.835	0.004	0.004	0.000	0.000	0.000	0.000
162	A	177	VAL	0	0.046	0.029	25.535	0.001	0.001	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.962	0.985	25.179	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	179	GLY	0	-0.055	-0.022	24.531	0.012	0.012	0.000	0.000	0.000	0.000
165	A	180	CYS	0	-0.087	-0.030	20.884	0.013	0.013	0.000	0.000	0.000	0.000
166	A	181	PHE	0	0.003	-0.016	20.443	0.006	0.006	0.000	0.000	0.000	0.000
167	A	182	GLY	0	-0.014	0.019	22.269	0.011	0.011	0.000	0.000	0.000	0.000
168	A	183	PHE	0	-0.051	-0.025	23.884	0.004	0.004	0.000	0.000	0.000	0.000
169	A	184	ALA	0	0.018	0.000	27.103	0.005	0.005	0.000	0.000	0.000	0.000
170	A	185	MET	0	-0.038	-0.030	29.884	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	186	GLU	-1	-0.909	-0.955	32.226	0.042	0.042	0.000	0.000	0.000	0.000
172	A	187	ASP	-1	-0.896	-0.924	28.729	0.027	0.027	0.000	0.000	0.000	0.000
173	A	188	ASN	0	-0.021	-0.022	31.934	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	189	CYS	0	0.022	-0.028	32.533	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	190	GLY	0	0.039	0.038	33.159	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	191	ARG	1	0.913	0.954	24.613	0.027	0.027	0.000	0.000	0.000	0.000
177	A	192	TRP	0	-0.061	-0.037	28.555	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	193	MET	0	-0.008	0.001	29.856	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	194	PHE	0	0.008	0.020	24.733	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	195	PRO	0	0.005	0.001	25.218	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	196	ALA	0	0.010	0.004	26.387	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	197	ILE	0	0.007	0.005	29.005	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	198	GLN	0	-0.005	0.006	22.230	0.002	0.002	0.000	0.000	0.000	0.000
184	A	199	ALA	0	-0.019	-0.002	25.216	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	200	ALA	0	-0.004	-0.002	26.219	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	201	PRO	0	0.029	0.015	26.771	0.001	0.001	0.000	0.000	0.000	0.000
187	A	202	SER	0	-0.053	-0.010	24.716	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	203	PHE	0	-0.040	-0.022	26.389	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	204	SER	0	0.103	0.054	29.959	0.007	0.007	0.000	0.000	0.000	0.000
190	A	205	ALA	0	-0.029	-0.015	32.455	0.006	0.006	0.000	0.000	0.000	0.000
191	A	206	ALA	0	-0.042	-0.020	32.099	0.009	0.009	0.000	0.000	0.000	0.000
192	A	207	PHE	0	0.005	0.035	30.192	0.003	0.003	0.000	0.000	0.000	0.000
193	A	208	PRO	0	0.042	0.036	35.564	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	209	HIS	0	-0.055	-0.012	35.726	0.005	0.005	0.000	0.000	0.000	0.000
195	A	210	ILE	0	0.035	0.003	33.188	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	211	PHE	0	-0.021	-0.028	31.703	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	212	PRO	0	0.027	0.026	37.202	0.003	0.003	0.000	0.000	0.000	0.000
198	A	213	PRO	0	0.049	0.002	39.813	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	214	SER	0	-0.063	-0.030	40.857	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	215	MET	0	-0.037	-0.022	39.313	0.000	0.000	0.000	0.000	0.000	0.000
201	A	216	GLY	0	-0.007	0.022	38.239	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	217	ASN	0	-0.076	-0.037	32.678	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	218	VAL	0	0.013	0.015	30.977	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	219	PHE	0	0.029	0.000	24.688	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	220	CYS	0	-0.001	0.024	25.439	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	221	LEU	0	0.007	0.002	19.429	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	222	ILE	0	0.028	0.000	18.840	0.007	0.007	0.000	0.000	0.000	0.000
208	A	223	PRO	0	-0.035	-0.014	16.775	-0.056	-0.056	0.000	0.000	0.000	0.000
209	A	224	GLN	0	-0.008	-0.012	14.153	0.046	0.046	0.000	0.000	0.000	0.000
210	A	225	ALA	0	0.025	0.024	10.058	-0.107	-0.107	0.000	0.000	0.000	0.000
211	A	226	ILE	0	-0.011	-0.017	6.254	0.065	0.065	0.000	0.000	0.000	0.000
212	A	227	ASP	-1	-0.865	-0.952	9.044	-0.498	-0.498	0.000	0.000	0.000	0.000
213	A	228	GLN	0	0.007	0.012	10.220	0.222	0.222	0.000	0.000	0.000	0.000
214	A	229	ASP	-1	-0.810	-0.908	12.903	-0.399	-0.399	0.000	0.000	0.000	0.000
215	A	230	PRO	0	-0.083	-0.064	12.921	0.067	0.067	0.000	0.000	0.000	0.000
216	A	231	TYR	0	0.048	0.042	15.828	0.054	0.054	0.000	0.000	0.000	0.000
217	A	232	PHE	0	-0.027	-0.027	17.509	0.027	0.027	0.000	0.000	0.000	0.000
218	A	233	ARG	1	0.951	0.959	15.604	0.195	0.195	0.000	0.000	0.000	0.000
219	A	234	LEU	0	0.030	0.032	20.430	0.011	0.011	0.000	0.000	0.000	0.000
220	A	235	THR	0	0.000	0.014	22.519	0.000	0.000	0.000	0.000	0.000	0.000
221	A	236	ARG	1	0.826	0.890	20.063	0.286	0.286	0.000	0.000	0.000	0.000
222	A	237	ASP	-1	-0.959	-0.977	24.003	-0.122	-0.122	0.000	0.000	0.000	0.000
223	A	238	ILE	0	0.018	0.012	25.909	0.013	0.013	0.000	0.000	0.000	0.000
224	A	239	ALA	0	0.022	0.007	27.906	0.008	0.008	0.000	0.000	0.000	0.000
225	A	240	PRO	0	0.021	0.006	28.685	0.008	0.008	0.000	0.000	0.000	0.000
226	A	241	ARG	1	0.937	0.988	31.976	0.077	0.077	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.065	-0.029	31.568	0.009	0.009	0.000	0.000	0.000	0.000
228	A	243	GLY	0	-0.022	0.008	34.414	0.002	0.002	0.000	0.000	0.000	0.000
229	A	244	TYR	0	-0.034	-0.025	31.145	0.002	0.002	0.000	0.000	0.000	0.000
230	A	245	LEU	0	0.027	0.000	29.007	0.002	0.002	0.000	0.000	0.000	0.000
231	A	246	LYS	1	0.928	0.957	24.001	0.184	0.184	0.000	0.000	0.000	0.000
232	A	247	PRO	0	0.006	0.046	22.741	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	248	ALA	0	0.028	0.016	21.130	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	249	VAL	0	-0.026	-0.006	15.692	0.003	0.003	0.000	0.000	0.000	0.000
235	A	250	ILE	0	-0.008	0.005	14.971	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	251	HIS	0	0.015	-0.008	10.296	-0.049	-0.049	0.000	0.000	0.000	0.000
237	A	252	SER	0	0.005	-0.004	10.522	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.872	0.944	4.870	2.689	2.689	0.000	0.000	0.000	0.000
239	A	254	PHE	0	-0.011	-0.009	3.965	0.284	0.454	-0.001	-0.013	-0.156	0.000
240	A	255	PHE	0	0.017	0.018	7.482	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	256	PRO	0	-0.020	0.003	9.444	0.129	0.129	0.000	0.000	0.000	0.000
242	A	257	GLY	0	0.030	0.007	10.693	0.034	0.034	0.000	0.000	0.000	0.000
243	A	258	LEU	0	0.001	0.001	13.919	0.002	0.002	0.000	0.000	0.000	0.000
244	A	272	ALA	0	0.059	0.034	19.114	0.005	0.005	0.000	0.000	0.000	0.000
245	A	273	VAL	0	-0.058	-0.030	20.269	0.014	0.014	0.000	0.000	0.000	0.000
246	A	274	LEU	0	0.013	-0.010	21.703	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	275	LEU	0	0.036	0.016	24.369	0.003	0.003	0.000	0.000	0.000	0.000
248	A	276	THR	0	0.024	0.020	26.338	0.004	0.004	0.000	0.000	0.000	0.000
249	A	277	ASP	-1	-0.823	-0.874	26.052	-0.066	-0.066	0.000	0.000	0.000	0.000
250	A	278	THR	0	0.065	0.014	29.140	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	279	GLU	-1	-0.768	-0.886	30.129	-0.076	-0.076	0.000	0.000	0.000	0.000
252	A	280	LYS	1	0.833	0.908	30.203	0.015	0.015	0.000	0.000	0.000	0.000
253	A	281	MET	0	0.004	0.016	28.699	0.004	0.004	0.000	0.000	0.000	0.000
254	A	282	VAL	0	0.065	0.041	24.799	0.003	0.003	0.000	0.000	0.000	0.000
255	A	283	LYS	1	0.892	0.939	25.614	0.029	0.029	0.000	0.000	0.000	0.000
256	A	284	ASP	-1	-0.870	-0.940	27.169	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	285	LYS	1	0.790	0.875	23.361	0.068	0.068	0.000	0.000	0.000	0.000
258	A	286	ILE	0	0.001	0.026	21.482	0.007	0.007	0.000	0.000	0.000	0.000
259	A	287	ASN	0	-0.040	-0.021	22.500	0.016	0.016	0.000	0.000	0.000	0.000
260	A	310	VAL	0	0.008	-0.018	16.662	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	311	ASP	-1	-0.856	-0.913	11.097	-0.094	-0.094	0.000	0.000	0.000	0.000
262	A	312	VAL	0	0.074	0.013	12.155	-0.108	-0.108	0.000	0.000	0.000	0.000
263	A	313	PRO	0	-0.035	-0.002	13.554	-0.082	-0.082	0.000	0.000	0.000	0.000
264	A	314	ILE	0	0.055	0.012	13.920	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	315	GLN	0	-0.007	-0.005	8.660	-0.406	-0.406	0.000	0.000	0.000	0.000
266	A	316	TRP	0	0.018	0.002	12.804	-0.068	-0.068	0.000	0.000	0.000	0.000
267	A	317	LEU	0	0.003	-0.005	15.547	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	318	SER	0	-0.034	-0.013	12.857	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	319	PHE	0	-0.018	-0.008	10.077	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	320	PHE	0	-0.008	-0.015	15.404	0.016	0.016	0.000	0.000	0.000	0.000
271	A	321	LEU	0	0.002	0.028	19.122	0.032	0.032	0.000	0.000	0.000	0.000
272	A	322	GLU	-1	-0.911	-0.959	20.106	-0.292	-0.292	0.000	0.000	0.000	0.000
273	A	323	ASP	-1	-0.918	-0.969	22.201	-0.202	-0.202	0.000	0.000	0.000	0.000
274	A	324	ASP	-1	-0.784	-0.877	20.449	-0.330	-0.330	0.000	0.000	0.000	0.000
275	A	325	GLU	-1	-0.823	-0.889	21.427	-0.148	-0.148	0.000	0.000	0.000	0.000
276	A	326	GLU	-1	-0.811	-0.885	23.882	-0.122	-0.122	0.000	0.000	0.000	0.000
277	A	327	LEU	0	-0.027	-0.016	15.991	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	328	ALA	0	-0.036	-0.020	19.737	0.002	0.002	0.000	0.000	0.000	0.000
279	A	329	ARG	1	0.740	0.846	20.761	0.145	0.145	0.000	0.000	0.000	0.000
280	A	330	VAL	0	-0.002	0.002	19.820	0.017	0.017	0.000	0.000	0.000	0.000
281	A	331	LYS	1	0.887	0.960	13.032	0.440	0.440	0.000	0.000	0.000	0.000
282	A	332	LYS	1	0.932	0.961	19.060	0.112	0.112	0.000	0.000	0.000	0.000
283	A	340	MET	0	0.031	0.026	26.054	0.004	0.004	0.000	0.000	0.000	0.000
284	A	341	THR	0	0.046	0.006	22.286	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	342	GLY	0	0.031	-0.015	23.706	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	343	GLU	-1	-0.795	-0.872	26.372	-0.057	-0.057	0.000	0.000	0.000	0.000
287	A	344	VAL	0	0.034	0.017	20.234	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	345	LYS	1	0.897	0.950	21.456	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	346	LYS	1	0.837	0.916	23.887	0.051	0.051	0.000	0.000	0.000	0.000
290	A	347	LEU	0	0.024	0.022	23.139	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	348	LEU	0	-0.002	-0.003	19.025	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	349	ILE	0	0.010	0.000	22.754	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	350	ASN	0	-0.010	0.002	25.521	0.005	0.005	0.000	0.000	0.000	0.000
294	A	351	THR	0	-0.025	-0.014	23.090	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	352	ILE	0	0.030	0.011	20.489	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	353	THR	0	-0.018	0.003	24.341	0.004	0.004	0.000	0.000	0.000	0.000
297	A	354	ALA	0	-0.017	0.011	27.750	0.004	0.004	0.000	0.000	0.000	0.000
298	A	355	ILE	0	0.018	0.022	22.365	0.003	0.003	0.000	0.000	0.000	0.000
299	A	356	THR	0	0.026	0.002	25.417	0.006	0.006	0.000	0.000	0.000	0.000
300	A	357	LYS	1	0.878	0.935	27.761	0.095	0.095	0.000	0.000	0.000	0.000
301	A	358	THR	0	-0.016	-0.019	29.571	0.006	0.006	0.000	0.000	0.000	0.000
302	A	359	HIS	0	-0.081	-0.051	27.962	0.007	0.007	0.000	0.000	0.000	0.000
303	A	360	GLN	0	-0.065	-0.063	29.693	0.013	0.013	0.000	0.000	0.000	0.000
304	A	361	GLU	-1	-1.012	-1.021	32.615	-0.082	-0.082	0.000	0.000	0.000	0.000
305	A	362	LYS	1	0.939	0.967	30.994	0.149	0.149	0.000	0.000	0.000	0.000
306	A	363	ARG	1	0.824	0.889	31.447	0.099	0.099	0.000	0.000	0.000	0.000
307	A	364	LYS	1	0.887	0.960	34.322	0.078	0.078	0.000	0.000	0.000	0.000
308	A	365	LEU	0	-0.040	-0.019	37.521	0.005	0.005	0.000	0.000	0.000	0.000
309	A	366	VAL	0	-0.034	0.004	34.244	0.000	0.000	0.000	0.000	0.000	0.000
310	A	367	THR	0	-0.028	-0.019	37.689	0.005	0.005	0.000	0.000	0.000	0.000
311	A	368	ASP	-1	-0.897	-0.965	39.649	-0.069	-0.069	0.000	0.000	0.000	0.000
312	A	369	GLU	-1	-0.898	-0.954	41.207	-0.066	-0.066	0.000	0.000	0.000	0.000
313	A	370	ASP	-1	-0.822	-0.895	37.803	-0.092	-0.092	0.000	0.000	0.000	0.000
314	A	371	VAL	0	-0.013	-0.007	35.868	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	372	GLN	0	-0.002	0.013	37.653	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	373	LEU	0	-0.008	0.008	39.133	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	374	PHE	0	-0.001	-0.022	32.816	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	375	THR	0	-0.057	-0.054	34.907	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	376	SER	0	-0.036	-0.005	36.717	0.002	0.002	0.000	0.000	0.000	0.000
320	A	377	THR	0	-0.013	-0.018	38.482	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	378	ARG	1	0.842	0.938	35.710	0.114	0.114	0.000	0.000	0.000	0.000
322	A	379	ILE	0	-0.002	-0.006	40.034	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	380	MET	0	-0.009	0.012	34.323	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	381	GLY	0	0.080	0.032	36.210	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	382	PRO	0	-0.024	-0.031	35.654	0.007	0.007	0.000	0.000	0.000	0.000
326	A	383	ALA	0	0.006	0.041	38.621	0.006	0.006	0.000	0.000	0.000	0.000
327	A	384	LYS	1	1.020	0.996	39.985	0.104	0.104	0.000	0.000	0.000	0.000
328	A	385	LYS	1	0.859	0.946	43.307	0.084	0.084	0.000	0.000	0.000	0.000

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