FMO DATABASE

FMODB ID: 3JK2L

Calculation Name: 2HAG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HAG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EIU4

Base Structure: X-ray

Registration Date: 2023-09-22

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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4823899.862252
FMO2-HF: Nuclear repulsion	4698089.722186
FMO2-HF: Total energy	-125810.140066
FMO2-MP2: Total energy	-126171.233705

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:5:ASN)

Summations of interaction energy for fragment #1(A:5: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.
-20.129	-30.837	28.265	-8.204	-9.354	-0.031

Interaction energy analysis for fragmet #1(A:5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : 0.005

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	7	PRO	0	-0.031	0.002	2.085	-3.852	-0.173	1.973	-2.517	-3.135	0.001
4	A	8	ARG	1	0.890	0.935	2.510	-5.460	-3.043	0.702	-1.564	-1.556	-0.021
5	A	9	GLU	-1	-0.894	-0.941	4.799	-2.919	-2.846	-0.001	-0.005	-0.067	0.000
6	A	10	GLN	0	-0.011	-0.013	7.098	0.522	0.522	0.000	0.000	0.000	0.000
7	A	11	LEU	0	0.031	0.008	9.241	0.162	0.162	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.048	-0.004	11.525	0.058	0.058	0.000	0.000	0.000	0.000
9	A	13	VAL	0	0.027	0.035	11.770	0.159	0.159	0.000	0.000	0.000	0.000
10	A	14	CYS	0	-0.022	0.000	11.279	0.229	0.229	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.003	0.044	13.413	0.154	0.154	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.824	-0.910	15.410	0.052	0.052	0.000	0.000	0.000	0.000
13	A	17	GLY	0	-0.013	-0.006	18.328	-0.051	-0.051	0.000	0.000	0.000	0.000
14	A	18	ASN	0	0.025	0.013	20.679	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.069	-0.044	23.640	0.021	0.021	0.000	0.000	0.000	0.000
16	A	20	HIS	0	-0.011	-0.005	26.054	0.015	0.015	0.000	0.000	0.000	0.000
17	A	21	SER	0	0.039	-0.002	24.510	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.000	-0.005	24.721	0.037	0.037	0.000	0.000	0.000	0.000
19	A	23	TYR	0	-0.041	-0.010	23.420	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.048	0.020	25.076	0.036	0.036	0.000	0.000	0.000	0.000
21	A	25	MET	0	-0.002	0.024	24.991	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	26	PHE	0	0.038	0.007	25.177	0.029	0.029	0.000	0.000	0.000	0.000
23	A	27	ASN	0	0.027	0.013	27.335	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.007	-0.005	27.319	0.004	0.004	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.024	-0.002	29.357	0.031	0.031	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.920	-0.977	31.427	-0.336	-0.336	0.000	0.000	0.000	0.000
27	A	31	ASN	0	-0.095	-0.045	31.535	0.001	0.001	0.000	0.000	0.000	0.000
28	A	32	VAL	0	0.052	0.043	28.013	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.867	-0.945	25.740	-0.508	-0.508	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.028	-0.024	25.181	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	35	GLN	0	0.005	0.020	25.514	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.060	0.038	23.533	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.904	0.961	20.490	0.680	0.680	0.000	0.000	0.000	0.000
34	A	38	PRO	0	0.008	0.018	19.840	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	39	CYS	0	-0.032	0.003	20.734	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	40	ILE	0	0.043	0.006	17.522	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.024	0.004	16.426	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.006	-0.008	16.907	-0.125	-0.125	0.000	0.000	0.000	0.000
39	A	43	VAL	0	0.043	0.027	19.123	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.014	-0.010	14.274	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	45	GLN	0	-0.012	-0.005	14.753	-0.157	-0.157	0.000	0.000	0.000	0.000
42	A	46	TYR	0	0.022	0.006	15.806	0.055	0.055	0.000	0.000	0.000	0.000
43	A	47	ILE	0	-0.028	-0.018	15.625	0.070	0.070	0.000	0.000	0.000	0.000
44	A	48	TYR	0	-0.027	-0.018	8.732	-0.209	-0.209	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.892	-0.960	14.277	-0.897	-0.897	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.030	-0.018	16.467	0.124	0.124	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.074	-0.036	14.419	0.045	0.045	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.948	-0.971	14.980	-0.658	-0.658	0.000	0.000	0.000	0.000
49	A	53	GLN	0	-0.069	-0.026	17.703	0.055	0.055	0.000	0.000	0.000	0.000
50	A	54	TYR	0	-0.010	-0.014	20.506	0.078	0.078	0.000	0.000	0.000	0.000
51	A	55	SER	0	0.017	0.013	18.978	0.036	0.036	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.970	-0.975	20.617	-0.203	-0.203	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.053	-0.041	23.600	0.036	0.036	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.023	0.003	19.904	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	59	PHE	0	0.024	0.017	18.456	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.052	-0.045	15.659	-0.091	-0.091	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.025	0.003	15.966	0.109	0.109	0.000	0.000	0.000	0.000
58	A	62	PHE	0	-0.020	-0.005	14.629	-0.130	-0.130	0.000	0.000	0.000	0.000
59	A	63	VAL	0	0.043	0.021	15.843	0.158	0.158	0.000	0.000	0.000	0.000
60	A	64	ALA	0	-0.053	-0.029	15.990	-0.174	-0.174	0.000	0.000	0.000	0.000
61	A	65	ILE	0	0.005	0.007	16.867	0.081	0.081	0.000	0.000	0.000	0.000
62	A	66	GLY	0	0.053	0.025	19.891	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.010	-0.025	22.144	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	68	ASN	0	-0.041	-0.035	23.105	0.003	0.003	0.000	0.000	0.000	0.000
65	A	69	TYR	0	0.014	0.011	23.716	0.003	0.003	0.000	0.000	0.000	0.000
66	A	70	TRP	0	-0.043	-0.031	15.062	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	71	ASP	-1	-0.826	-0.919	22.145	-0.584	-0.584	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.071	-0.021	24.069	0.028	0.028	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.004	-0.007	20.740	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	74	TYR	0	-0.026	-0.024	17.908	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	75	PRO	0	0.004	0.018	20.748	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-1.001	-1.006	20.350	-0.688	-0.688	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.062	-0.037	16.118	0.041	0.041	0.000	0.000	0.000	0.000
74	A	78	ARG	1	0.860	0.933	18.152	0.545	0.545	0.000	0.000	0.000	0.000
75	A	79	PRO	0	0.012	0.027	15.021	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.944	-0.965	15.687	-0.225	-0.225	0.000	0.000	0.000	0.000
77	A	81	MET	0	-0.080	-0.045	17.593	0.079	0.079	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.016	0.004	18.736	0.042	0.042	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.925	0.955	20.378	0.341	0.341	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.020	0.018	23.794	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	85	PHE	0	-0.022	-0.009	26.006	0.011	0.011	0.000	0.000	0.000	0.000
82	A	86	PRO	0	-0.029	-0.002	26.259	0.018	0.018	0.000	0.000	0.000	0.000
83	A	87	ALA	0	-0.003	-0.003	29.308	0.017	0.017	0.000	0.000	0.000	0.000
84	A	88	MET	0	-0.067	-0.024	30.288	0.022	0.022	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.003	-0.013	34.986	0.000	0.000	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.887	-0.947	38.498	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	91	GLY	0	-0.001	0.011	41.533	0.004	0.004	0.000	0.000	0.000	0.000
88	A	92	ASN	0	-0.060	-0.038	42.954	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.801	0.905	38.494	0.074	0.074	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.887	-0.950	37.003	-0.156	-0.156	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.030	-0.010	32.185	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	96	PRO	0	0.050	0.035	33.601	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.010	-0.014	30.756	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	98	ILE	0	-0.057	-0.025	30.732	0.015	0.015	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.798	-0.878	26.875	-0.409	-0.409	0.000	0.000	0.000	0.000
96	A	100	TYR	0	0.012	-0.008	26.520	0.027	0.027	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.775	-0.885	25.468	-0.494	-0.494	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.014	-0.006	21.230	-0.077	-0.077	0.000	0.000	0.000	0.000
99	A	103	PHE	0	-0.019	-0.013	20.806	0.063	0.063	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.006	0.016	20.531	-0.099	-0.099	0.000	0.000	0.000	0.000
101	A	105	HIS	0	-0.027	-0.003	18.883	0.106	0.106	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.024	0.016	19.622	-0.072	-0.072	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.833	0.903	19.377	0.501	0.501	0.000	0.000	0.000	0.000
104	A	108	CYS	0	-0.010	0.041	21.221	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	109	ASP	-1	-0.825	-0.921	23.473	-0.201	-0.201	0.000	0.000	0.000	0.000
106	A	110	ARG	1	0.792	0.846	25.956	0.265	0.265	0.000	0.000	0.000	0.000
107	A	111	TYR	0	0.018	0.009	27.398	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.798	-0.882	29.814	-0.258	-0.258	0.000	0.000	0.000	0.000
109	A	113	ILE	0	0.022	0.003	24.952	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	114	LEU	0	0.007	0.018	23.567	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	115	HIS	0	-0.006	0.022	26.743	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.030	-0.015	27.781	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.021	0.015	22.675	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.024	0.009	25.974	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	119	ASN	0	-0.037	-0.027	27.248	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	120	GLU	-1	-0.947	-0.959	26.042	-0.445	-0.445	0.000	0.000	0.000	0.000
117	A	121	ILE	0	0.009	-0.009	22.132	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.053	-0.024	25.711	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	123	GLN	0	-0.011	-0.010	28.794	0.005	0.005	0.000	0.000	0.000	0.000
120	A	124	MET	0	-0.050	-0.025	22.232	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	125	PHE	0	-0.012	-0.011	22.568	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-1.003	-0.987	27.577	-0.412	-0.412	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.935	-0.959	31.148	-0.352	-0.352	0.000	0.000	0.000	0.000
124	A	128	LEU	0	-0.008	-0.016	27.082	0.005	0.005	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.043	-0.028	26.837	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.899	-0.939	30.249	-0.306	-0.306	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.065	-0.036	29.655	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.075	-0.034	30.927	0.024	0.024	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.940	-0.980	30.748	-0.254	-0.254	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.865	-0.939	30.123	-0.369	-0.369	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.938	-0.968	29.817	-0.227	-0.227	0.000	0.000	0.000	0.000
132	A	136	ARG	1	0.800	0.891	29.142	0.278	0.278	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.020	0.000	28.472	0.026	0.026	0.000	0.000	0.000	0.000
134	A	138	PHE	0	-0.059	-0.030	29.020	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	139	ARG	1	0.926	0.975	24.807	0.153	0.153	0.000	0.000	0.000	0.000
136	A	140	PHE	0	-0.014	-0.002	29.723	0.009	0.009	0.000	0.000	0.000	0.000
137	A	141	MET	0	-0.025	-0.021	32.963	0.011	0.011	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.837	-0.913	31.364	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.034	-0.023	26.950	0.000	0.000	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.776	0.886	29.470	0.039	0.039	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.683	-0.837	31.777	-0.143	-0.143	0.000	0.000	0.000	0.000
142	A	146	LEU	0	0.009	0.014	32.955	0.016	0.016	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.027	-0.013	35.174	0.012	0.012	0.000	0.000	0.000	0.000
144	A	148	GLY	0	-0.059	-0.055	36.495	0.011	0.011	0.000	0.000	0.000	0.000
145	A	149	PHE	0	-0.020	-0.011	34.676	0.011	0.011	0.000	0.000	0.000	0.000
146	A	150	VAL	0	0.011	0.010	29.626	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.920	-0.963	27.435	-0.132	-0.132	0.000	0.000	0.000	0.000
148	A	152	GLY	0	-0.001	-0.009	25.060	0.002	0.002	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.005	-0.003	24.581	0.012	0.012	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.898	-0.935	25.404	0.090	0.090	0.000	0.000	0.000	0.000
151	A	155	ASN	0	-0.039	-0.013	20.632	0.010	0.010	0.000	0.000	0.000	0.000
152	A	156	PRO	0	0.024	0.047	17.225	0.052	0.052	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.864	0.897	17.922	-0.106	-0.106	0.000	0.000	0.000	0.000
154	A	158	GLY	0	0.039	0.004	15.525	0.078	0.078	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.988	1.000	5.818	-3.130	-3.130	0.000	0.000	0.000	0.000
156	A	160	HIS	1	0.816	0.890	11.671	-0.450	-0.450	0.000	0.000	0.000	0.000
157	A	161	ARG	1	0.835	0.916	13.121	0.070	0.070	0.000	0.000	0.000	0.000
158	A	162	GLN	0	0.110	0.036	7.740	0.300	0.300	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.966	-0.967	10.435	1.123	1.123	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.037	-0.010	11.554	-0.077	-0.077	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.025	0.006	12.359	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.012	0.000	6.862	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	167	VAL	0	0.006	0.010	9.416	0.417	0.417	0.000	0.000	0.000	0.000
164	A	168	GLY	0	0.021	-0.001	7.083	-0.599	-0.599	0.000	0.000	0.000	0.000
165	A	169	SER	0	-0.049	-0.049	6.827	-0.153	-0.153	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.914	-0.969	8.290	-0.078	-0.078	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.773	-0.878	10.431	-0.959	-0.959	0.000	0.000	0.000	0.000
168	A	172	PRO	0	-0.062	-0.037	7.948	-0.352	-0.352	0.000	0.000	0.000	0.000
169	A	173	GLU	-1	-0.896	-0.921	7.871	-2.016	-2.016	0.000	0.000	0.000	0.000
170	A	174	PHE	0	0.022	0.004	9.970	-0.435	-0.435	0.000	0.000	0.000	0.000
171	A	175	LYN	0	-0.027	-0.002	1.617	7.135	-9.742	25.591	-4.118	-4.596	-0.011
172	A	176	GLY	0	-0.036	-0.021	5.654	-1.246	-1.246	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.032	0.019	6.147	0.493	0.493	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.072	-0.048	9.920	0.287	0.287	0.000	0.000	0.000	0.000
175	A	179	TYR	0	0.029	0.015	13.000	0.011	0.011	0.000	0.000	0.000	0.000
176	A	180	ILE	0	-0.041	-0.031	15.499	0.081	0.081	0.000	0.000	0.000	0.000
177	A	181	HIS	0	0.004	0.011	18.890	0.025	0.025	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.004	-0.010	22.564	0.010	0.010	0.000	0.000	0.000	0.000
179	A	183	GLN	0	0.021	0.043	25.088	0.025	0.025	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.969	1.007	28.744	0.243	0.243	0.000	0.000	0.000	0.000
181	A	185	TYR	0	-0.102	-0.075	29.723	0.025	0.025	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.068	0.028	33.555	0.001	0.001	0.000	0.000	0.000	0.000
183	A	187	HIS	0	-0.060	-0.047	33.704	0.009	0.009	0.000	0.000	0.000	0.000
184	A	188	ASN	0	-0.002	-0.004	38.525	0.002	0.002	0.000	0.000	0.000	0.000
185	A	189	LEU	0	0.058	0.011	38.709	0.011	0.011	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.015	0.002	42.383	0.007	0.007	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.889	0.949	44.901	0.080	0.080	0.000	0.000	0.000	0.000
188	A	192	TRP	0	0.023	0.007	39.690	0.006	0.006	0.000	0.000	0.000	0.000
189	A	193	HIS	0	-0.007	-0.016	40.648	0.014	0.014	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.877	0.956	45.228	0.055	0.055	0.000	0.000	0.000	0.000
191	A	195	LEU	0	-0.070	-0.022	43.855	0.005	0.005	0.000	0.000	0.000	0.000
192	A	196	PRO	0	0.018	0.000	46.983	0.000	0.000	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.044	0.022	42.780	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	198	LYS	1	1.012	1.010	44.164	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.950	0.979	44.751	0.020	0.020	0.000	0.000	0.000	0.000
196	A	200	GLN	0	0.056	0.043	41.418	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	GLU	-1	-0.804	-0.917	40.213	0.002	0.002	0.000	0.000	0.000	0.000
198	A	202	ASP	-1	-0.843	-0.889	40.123	0.010	0.010	0.000	0.000	0.000	0.000
199	A	203	ILE	0	-0.077	-0.030	38.904	0.000	0.000	0.000	0.000	0.000	0.000
200	A	204	ILE	0	-0.018	-0.009	34.735	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	205	GLY	0	-0.012	-0.009	35.664	0.002	0.002	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.846	0.910	30.138	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	207	THR	0	0.021	0.022	36.950	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.836	0.921	37.362	0.041	0.041	0.000	0.000	0.000	0.000
205	A	209	GLN	0	-0.056	-0.028	37.345	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.858	-0.929	36.923	0.030	0.030	0.000	0.000	0.000	0.000
207	A	211	ASN	0	-0.031	-0.026	30.995	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	ILE	0	-0.008	-0.014	33.978	0.007	0.007	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.847	-0.911	31.654	0.076	0.076	0.000	0.000	0.000	0.000
210	A	214	TYR	0	-0.074	-0.079	35.177	0.004	0.004	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.817	-0.899	37.018	0.106	0.106	0.000	0.000	0.000	0.000
212	A	216	SER	0	-0.106	-0.065	36.164	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	217	GLU	-1	-0.965	-0.987	37.956	0.071	0.071	0.000	0.000	0.000	0.000
214	A	218	ASP	-1	-0.875	-0.941	41.204	0.046	0.046	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.711	0.851	33.387	-0.074	-0.074	0.000	0.000	0.000	0.000
216	A	220	PRO	0	0.040	0.037	39.881	0.001	0.001	0.000	0.000	0.000	0.000
217	A	221	LEU	0	0.016	-0.004	39.237	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	222	THR	0	-0.018	-0.006	38.920	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	223	SER	0	-0.036	-0.016	37.574	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	224	HIS	1	0.906	0.911	30.542	0.082	0.082	0.000	0.000	0.000	0.000
221	A	225	ILE	0	-0.019	0.003	31.441	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	226	LYS	1	0.895	0.960	32.262	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	227	ARG	1	0.825	0.927	33.489	0.026	0.026	0.000	0.000	0.000	0.000
224	A	228	VAL	0	0.042	0.026	27.957	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	229	ASN	0	0.013	0.013	27.893	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	230	LEU	0	-0.016	-0.004	27.222	0.015	0.015	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.910	0.945	26.097	-0.153	-0.153	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.827	-0.911	22.892	0.181	0.181	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.900	-0.938	26.088	0.106	0.106	0.000	0.000	0.000	0.000
230	A	234	ASN	0	-0.036	-0.013	23.895	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	235	GLY	0	0.003	-0.001	27.174	0.028	0.028	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.824	0.899	22.294	-0.289	-0.289	0.000	0.000	0.000	0.000
233	A	237	SER	0	0.007	-0.009	22.906	-0.033	-0.033	0.000	0.000	0.000	0.000
234	A	238	ILE	0	-0.004	0.009	21.818	0.020	0.020	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.863	-0.921	19.367	0.204	0.204	0.000	0.000	0.000	0.000
236	A	240	ILE	0	0.028	0.014	19.123	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.031	-0.007	14.849	0.086	0.086	0.000	0.000	0.000	0.000
238	A	242	ARG	1	0.904	0.961	18.568	0.034	0.034	0.000	0.000	0.000	0.000
239	A	243	GLN	0	0.024	-0.005	16.179	0.100	0.100	0.000	0.000	0.000	0.000
240	A	244	SER	0	-0.007	-0.003	21.038	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	245	MET	0	-0.022	0.016	24.646	0.003	0.003	0.000	0.000	0.000	0.000
242	A	246	PRO	0	-0.014	-0.006	27.217	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	247	TYR	0	-0.008	0.000	30.157	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	248	GLY	0	0.048	0.038	32.264	0.018	0.018	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.032	-0.036	35.492	0.009	0.009	0.000	0.000	0.000	0.000
246	A	250	LEU	0	-0.010	-0.015	39.006	0.004	0.004	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.888	0.945	41.364	0.159	0.159	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.803	-0.907	36.458	-0.198	-0.198	0.000	0.000	0.000	0.000
249	A	253	GLN	0	0.015	0.017	36.407	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	254	GLY	0	0.019	-0.002	34.918	0.011	0.011	0.000	0.000	0.000	0.000
251	A	255	LEU	0	-0.036	0.000	28.464	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	256	MET	0	0.050	0.030	26.848	0.007	0.007	0.000	0.000	0.000	0.000
253	A	257	PHE	0	-0.044	-0.029	24.892	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	258	ILE	0	0.058	0.025	20.530	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	259	SER	0	-0.056	-0.026	21.125	0.026	0.026	0.000	0.000	0.000	0.000
256	A	260	THR	0	0.032	0.021	15.578	-0.067	-0.067	0.000	0.000	0.000	0.000
257	A	261	CYS	0	-0.096	-0.049	15.959	0.147	0.147	0.000	0.000	0.000	0.000
258	A	262	ARG	1	1.015	1.022	9.537	-0.311	-0.311	0.000	0.000	0.000	0.000
259	A	263	THR	0	0.052	0.026	14.352	-0.097	-0.097	0.000	0.000	0.000	0.000
260	A	264	PRO	0	0.006	0.012	17.670	0.022	0.022	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.885	-0.968	20.397	-0.135	-0.135	0.000	0.000	0.000	0.000
262	A	266	HIS	0	-0.024	-0.036	19.059	0.060	0.060	0.000	0.000	0.000	0.000
263	A	267	PHE	0	0.014	0.001	22.277	0.023	0.023	0.000	0.000	0.000	0.000
264	A	268	GLU	-1	-0.874	-0.933	24.037	-0.192	-0.192	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.913	0.979	26.235	0.009	0.009	0.000	0.000	0.000	0.000
266	A	270	MET	0	-0.049	-0.033	23.947	0.006	0.006	0.000	0.000	0.000	0.000
267	A	271	LEU	0	0.032	0.024	28.296	0.013	0.013	0.000	0.000	0.000	0.000
268	A	272	HIS	0	0.037	0.001	30.178	0.015	0.015	0.000	0.000	0.000	0.000
269	A	273	SER	0	-0.045	-0.030	31.646	0.007	0.007	0.000	0.000	0.000	0.000
270	A	274	MET	0	-0.025	-0.016	31.370	0.011	0.011	0.000	0.000	0.000	0.000
271	A	275	VAL	0	0.018	0.008	34.186	0.008	0.008	0.000	0.000	0.000	0.000
272	A	276	PHE	0	0.006	0.002	35.343	0.006	0.006	0.000	0.000	0.000	0.000
273	A	277	GLY	0	-0.036	-0.011	36.460	0.009	0.009	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.858	-0.954	36.557	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	279	GLY	0	-0.016	0.007	37.871	0.008	0.008	0.000	0.000	0.000	0.000
276	A	280	ALA	0	-0.048	-0.030	40.001	0.001	0.001	0.000	0.000	0.000	0.000
277	A	281	GLY	0	0.001	0.008	42.110	0.001	0.001	0.000	0.000	0.000	0.000
278	A	282	ASN	0	-0.097	-0.046	40.971	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	283	HIS	0	0.071	0.026	38.565	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	284	ASP	-1	-0.721	-0.851	34.673	-0.061	-0.061	0.000	0.000	0.000	0.000
281	A	285	HIS	0	-0.085	-0.052	37.700	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	286	LEU	0	0.080	0.039	34.261	0.000	0.000	0.000	0.000	0.000	0.000
283	A	287	MET	0	0.060	0.045	35.272	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	288	HIS	1	0.742	0.875	38.521	0.066	0.066	0.000	0.000	0.000	0.000
285	A	289	PHE	0	-0.078	-0.057	40.132	0.003	0.003	0.000	0.000	0.000	0.000
286	A	290	THR	0	0.018	0.012	35.561	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	291	SER	0	-0.001	0.006	37.727	0.009	0.009	0.000	0.000	0.000	0.000
288	A	292	ALA	0	0.010	0.033	32.833	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	293	LEU	0	-0.017	-0.014	34.526	0.006	0.006	0.000	0.000	0.000	0.000
290	A	294	THR	0	0.024	0.010	30.327	0.004	0.004	0.000	0.000	0.000	0.000
291	A	295	GLY	0	0.039	0.004	28.831	0.013	0.013	0.000	0.000	0.000	0.000
292	A	296	SER	0	-0.061	-0.029	25.747	0.005	0.005	0.000	0.000	0.000	0.000
293	A	297	SER	0	-0.019	-0.024	22.588	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	298	PHE	0	0.009	-0.005	19.569	0.008	0.008	0.000	0.000	0.000	0.000
295	A	299	PHE	0	0.033	0.023	11.832	0.011	0.011	0.000	0.000	0.000	0.000
296	A	300	ALA	0	-0.006	0.004	13.847	0.031	0.031	0.000	0.000	0.000	0.000
297	A	301	PRO	0	-0.005	0.005	11.672	-0.210	-0.210	0.000	0.000	0.000	0.000
298	A	302	SER	0	0.006	0.019	6.538	0.289	0.289	0.000	0.000	0.000	0.000
299	A	303	LEU	0	0.027	-0.002	8.419	0.437	0.437	0.000	0.000	0.000	0.000
300	A	304	ASP	-1	-0.813	-0.935	6.993	-5.026	-5.026	0.000	0.000	0.000	0.000
301	A	305	PHE	0	0.003	0.021	9.250	0.404	0.404	0.000	0.000	0.000	0.000
302	A	306	LEU	0	0.028	0.001	11.173	0.350	0.350	0.000	0.000	0.000	0.000
303	A	307	MET	0	-0.025	-0.017	12.189	0.105	0.105	0.000	0.000	0.000	0.000
304	A	308	GLN	0	-0.092	-0.019	13.460	-0.028	-0.028	0.000	0.000	0.000	0.000
305	A	309	PHE	0	-0.005	-0.020	15.291	0.162	0.162	0.000	0.000	0.000	0.000
306	A	310	ASP	-1	-0.853	-0.898	18.739	-0.841	-0.841	0.000	0.000	0.000	0.000
307	A	311	ASN	0	-0.120	-0.101	21.667	0.031	0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASN)