FMO DATABASE

FMODB ID: 6NQKZ

Calculation Name: 3H49-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H49

Chain ID: A

ChEMBL ID:

UniProt ID: P77493

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4340670.199197
FMO2-HF: Nuclear repulsion	4223138.599917
FMO2-HF: Total energy	-117531.59928
FMO2-MP2: Total energy	-117869.96184

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:3:ASN)

Summations of interaction energy for fragment #1(A:3: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.
-28.624	-31.399	14.428	-5.462	-6.189	0.052

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.009

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	5	ASP	-1	-0.794	-0.869	3.805	-10.039	-8.337	-0.011	-0.612	-1.078	0.002
4	A	6	VAL	0	0.005	-0.001	5.828	0.586	0.586	0.000	0.000	0.000	0.000
5	A	7	ILE	0	0.030	0.027	9.131	0.594	0.594	0.000	0.000	0.000	0.000
6	A	8	CYS	0	-0.016	-0.001	11.620	-0.179	-0.179	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.018	0.007	14.698	0.155	0.155	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.087	0.030	17.913	-0.073	-0.073	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.002	0.035	20.076	0.082	0.082	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.017	0.007	19.305	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.012	-0.023	21.392	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.027	-0.016	24.069	0.039	0.039	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.873	-0.939	26.568	0.232	0.232	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.003	-0.019	29.215	0.021	0.021	0.000	0.000	0.000	0.000
15	A	17	PRO	0	-0.045	-0.010	31.359	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.004	0.000	34.365	0.005	0.005	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.029	0.017	35.658	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	20	PRO	0	-0.029	-0.014	39.466	0.008	0.008	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.007	-0.023	41.360	0.002	0.002	0.000	0.000	0.000	0.000
20	A	22	SER	0	0.112	0.039	43.916	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.971	0.962	46.582	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.010	-0.013	48.940	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.037	0.003	44.582	0.001	0.001	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.071	-0.045	45.760	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.904	-0.934	50.431	0.078	0.078	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.054	-0.022	50.667	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.919	-0.952	51.485	0.105	0.105	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.070	-0.046	48.304	0.008	0.008	0.000	0.000	0.000	0.000
29	A	31	TYR	0	0.022	0.013	44.960	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.043	-0.008	45.139	0.008	0.008	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.017	0.005	40.079	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.909	-0.957	40.566	0.146	0.146	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.892	0.933	30.571	-0.256	-0.256	0.000	0.000	0.000	0.000
34	A	36	ILE	0	0.042	0.033	35.586	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.075	-0.039	31.100	0.014	0.014	0.000	0.000	0.000	0.000
36	A	38	MET	0	0.035	0.024	28.061	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.030	-0.017	25.526	0.009	0.009	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.029	-0.007	20.697	0.004	0.004	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.035	0.020	23.337	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.027	0.015	22.685	0.039	0.039	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.786	-0.882	21.525	0.177	0.177	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.024	0.025	18.301	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	45	ILE	0	0.005	0.005	16.777	0.070	0.070	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.031	-0.017	16.896	0.127	0.127	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.802	-0.875	15.860	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.009	0.002	12.867	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.049	-0.016	12.275	0.191	0.191	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.012	-0.012	13.649	0.032	0.032	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.020	0.005	9.963	-0.112	-0.112	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.021	-0.019	9.016	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.686	0.804	9.792	-0.617	-0.617	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.069	-0.024	12.431	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.028	-0.008	8.862	-0.216	-0.216	0.000	0.000	0.000	0.000
54	A	56	HIS	1	0.779	0.873	6.066	1.581	1.581	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.962	0.975	1.720	-29.778	-34.535	14.432	-4.756	-4.918	0.050
56	A	58	THR	0	0.055	0.020	5.177	-1.418	-1.451	-0.001	-0.007	0.041	0.000
57	A	59	ALA	0	-0.008	0.006	8.250	1.032	1.032	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.029	-0.004	9.665	-0.490	-0.490	0.000	0.000	0.000	0.000
59	A	61	MET	0	-0.056	-0.007	12.674	0.073	0.073	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.024	-0.046	15.941	-0.105	-0.105	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.831	0.906	19.249	-0.284	-0.284	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.042	-0.005	19.768	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.104	0.053	23.336	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.850	0.925	22.698	-0.607	-0.607	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.756	-0.861	25.967	0.412	0.412	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.034	-0.001	25.696	0.047	0.047	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.031	0.021	25.633	0.036	0.036	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.034	0.011	23.037	0.037	0.037	0.000	0.000	0.000	0.000
69	A	71	GLN	0	-0.059	-0.047	20.197	0.055	0.055	0.000	0.000	0.000	0.000
70	A	72	PHE	0	-0.007	0.008	20.990	0.088	0.088	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.046	0.019	18.557	0.061	0.061	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.007	0.003	16.444	0.126	0.126	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.808	-0.892	16.246	1.143	1.143	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.070	-0.042	17.099	0.112	0.112	0.000	0.000	0.000	0.000
75	A	77	CYS	0	0.000	-0.005	13.262	0.022	0.022	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.838	0.903	12.546	-1.097	-1.097	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.877	0.949	12.738	-0.661	-0.661	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.800	-0.860	13.092	0.899	0.899	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.095	-0.039	8.008	0.431	0.431	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.018	0.005	7.965	0.940	0.940	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.854	-0.908	6.625	4.020	4.020	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.040	-0.009	8.680	-0.671	-0.671	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.061	-0.018	9.731	-0.346	-0.346	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.010	-0.017	12.232	-0.142	-0.142	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.051	0.007	14.277	-0.188	-0.188	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.948	0.978	16.420	-0.440	-0.440	0.000	0.000	0.000	0.000
87	A	89	GLN	0	0.003	-0.015	19.410	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.824	-0.894	22.590	0.314	0.314	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.025	-0.010	26.029	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.078	-0.038	29.052	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.046	-0.022	26.193	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.832	-0.908	29.549	0.283	0.283	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.050	-0.064	24.819	0.005	0.005	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.036	-0.019	27.191	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.009	-0.001	27.942	0.025	0.025	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.023	-0.007	30.017	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.014	0.005	31.901	0.010	0.010	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.011	0.007	34.719	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.023	-0.008	35.622	0.005	0.005	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.032	-0.028	35.953	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	103	THR	0	0.027	-0.007	39.088	0.005	0.005	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.887	-0.964	41.539	0.091	0.091	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.898	-0.914	42.743	0.067	0.067	0.000	0.000	0.000	0.000
104	A	106	GLY	0	-0.008	0.008	39.202	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.931	-0.956	37.786	0.058	0.058	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.876	0.910	32.847	-0.107	-0.107	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.040	0.001	37.878	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.013	-0.010	32.354	0.010	0.010	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.001	0.024	36.679	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.021	-0.021	33.387	0.013	0.013	0.000	0.000	0.000	0.000
111	A	113	ASN	0	0.067	0.031	32.824	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.954	0.979	33.332	-0.115	-0.115	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.016	-0.009	34.064	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.029	0.026	30.913	0.014	0.014	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.019	0.000	25.089	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.015	-0.005	26.113	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	TRP	0	0.007	-0.006	27.166	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.858	0.934	28.029	-0.237	-0.237	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.048	0.005	21.406	0.006	0.006	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.013	-0.033	24.708	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.067	0.032	23.321	0.025	0.025	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.897	-0.931	22.501	0.189	0.189	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.890	-0.940	20.693	0.371	0.371	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.027	-0.011	17.889	0.062	0.062	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.808	-0.909	13.793	0.549	0.549	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.066	0.006	14.799	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.060	-0.015	14.885	-0.115	-0.115	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.810	0.870	7.446	-2.167	-2.167	0.000	0.000	0.000	0.000
129	A	131	PHE	0	0.027	0.005	10.452	-0.148	-0.148	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.029	-0.007	10.685	-0.184	-0.184	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.079	-0.037	6.314	-0.391	-0.391	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.027	0.002	5.431	-0.724	-0.724	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.860	0.916	3.055	8.660	8.973	0.008	-0.087	-0.234	0.000
134	A	136	LEU	0	-0.035	-0.014	8.514	0.296	0.296	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.016	0.009	11.182	0.066	0.066	0.000	0.000	0.000	0.000
136	A	138	SER	0	-0.032	-0.053	13.893	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.001	-0.002	16.334	0.103	0.103	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.003	-0.007	18.676	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.059	-0.058	20.481	0.035	0.035	0.000	0.000	0.000	0.000
140	A	142	ILE	0	0.036	0.028	24.236	0.024	0.024	0.000	0.000	0.000	0.000
141	A	143	PHE	0	0.011	-0.013	26.229	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	ASN	0	-0.003	0.009	25.305	0.017	0.017	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.026	0.000	25.960	0.023	0.023	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.002	-0.020	27.895	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.036	-0.005	28.717	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.052	-0.004	23.269	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.781	-0.899	27.277	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.039	0.023	28.201	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.846	0.913	28.398	0.059	0.059	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.018	0.018	26.223	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.004	-0.011	23.391	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.026	-0.032	23.592	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.876	-0.901	23.718	-0.160	-0.160	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.013	-0.025	19.151	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.017	-0.019	19.470	-0.054	-0.054	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.006	0.000	20.072	-0.071	-0.071	0.000	0.000	0.000	0.000
157	A	159	GLN	0	-0.047	-0.017	18.338	-0.092	-0.092	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.001	-0.007	15.692	-0.071	-0.071	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.829	0.892	15.692	0.517	0.517	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.037	0.001	18.044	-0.054	-0.054	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.814	0.888	13.022	0.387	0.387	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.082	-0.043	12.986	-0.226	-0.226	0.000	0.000	0.000	0.000
163	A	165	MET	0	-0.005	0.039	10.708	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	166	ILE	0	-0.006	-0.010	12.691	0.152	0.152	0.000	0.000	0.000	0.000
165	A	167	ILE	0	-0.013	-0.012	14.534	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	168	CYS	0	-0.046	-0.012	16.137	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.043	0.019	18.484	0.040	0.040	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.823	-0.889	21.363	-0.090	-0.090	0.000	0.000	0.000	0.000
169	A	171	MET	0	-0.086	-0.057	23.483	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	ILE	0	0.045	0.043	27.116	0.005	0.005	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.833	0.889	29.659	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	174	PRO	0	-0.009	0.000	33.189	0.014	0.014	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.831	0.911	29.553	-0.116	-0.116	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.112	-0.069	35.341	0.009	0.009	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.061	-0.028	37.604	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.795	-0.877	33.598	0.027	0.027	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.019	-0.041	36.405	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	180	LEU	0	0.021	-0.013	32.358	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.892	-0.959	33.719	-0.085	-0.085	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.873	-0.896	34.344	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.040	-0.030	29.211	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	CYS	0	-0.074	-0.017	29.627	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.777	-0.876	29.425	-0.127	-0.127	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.037	0.035	25.930	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.011	-0.012	25.344	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.045	-0.002	26.038	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.024	-0.021	22.079	-0.044	-0.044	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.035	-0.011	21.381	-0.054	-0.054	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.833	-0.888	18.011	-0.631	-0.631	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.030	-0.044	18.156	0.023	0.023	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.031	0.019	21.318	0.010	0.010	0.000	0.000	0.000	0.000
192	A	194	PHE	0	-0.030	-0.032	19.423	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	195	PRO	0	0.025	0.036	24.534	0.029	0.029	0.000	0.000	0.000	0.000
194	A	196	ASN	0	0.028	0.005	26.944	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	197	PHE	0	0.037	0.003	29.992	0.004	0.004	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.019	0.004	33.194	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.792	-0.898	31.440	0.015	0.015	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.020	0.016	32.033	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.800	0.903	33.886	0.044	0.044	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.052	-0.017	37.321	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.016	0.001	32.730	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	THR	0	-0.047	-0.036	35.212	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.027	0.014	37.895	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.842	0.927	39.078	0.090	0.090	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.765	-0.870	39.923	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.067	-0.059	39.820	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	209	LEU	0	0.011	-0.015	33.473	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.846	-0.910	34.972	-0.164	-0.164	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.733	-0.860	36.328	-0.095	-0.095	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.028	-0.001	33.789	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.020	-0.021	32.065	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.825	-0.916	32.641	-0.175	-0.175	0.000	0.000	0.000	0.000
213	A	215	CYS	0	-0.097	-0.039	34.758	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	PHE	0	0.045	0.012	29.594	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.043	-0.013	29.146	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.041	-0.013	31.315	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.042	0.017	28.974	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	221	VAL	0	-0.044	0.005	25.164	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.766	0.882	22.836	0.365	0.365	0.000	0.000	0.000	0.000
220	A	223	THR	0	-0.023	-0.020	23.081	0.012	0.012	0.000	0.000	0.000	0.000
221	A	224	VAL	0	0.002	0.019	24.742	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.038	-0.029	22.843	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	226	ILE	0	0.046	0.027	26.039	0.016	0.016	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.915	0.978	25.587	0.094	0.094	0.000	0.000	0.000	0.000
225	A	228	THR	0	-0.020	-0.044	28.531	0.012	0.012	0.000	0.000	0.000	0.000
226	A	229	GLY	0	-0.031	-0.013	31.499	0.002	0.002	0.000	0.000	0.000	0.000
227	A	230	LYS	1	1.016	1.007	32.311	0.059	0.059	0.000	0.000	0.000	0.000
228	A	231	ASP	-1	-0.894	-0.941	33.799	-0.100	-0.100	0.000	0.000	0.000	0.000
229	A	232	GLY	0	-0.026	-0.014	29.305	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	233	CYS	0	-0.041	-0.010	26.664	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	234	PHE	0	-0.003	0.000	28.994	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	235	ILE	0	-0.021	-0.021	24.599	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.810	0.898	28.593	0.185	0.185	0.000	0.000	0.000	0.000
234	A	237	ARG	1	0.862	0.906	24.672	0.371	0.371	0.000	0.000	0.000	0.000
235	A	238	GLY	0	0.052	0.020	29.627	0.018	0.018	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.794	-0.872	29.574	-0.320	-0.320	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.054	-0.025	28.199	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	241	THR	0	0.046	0.024	31.726	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	242	MET	0	-0.065	-0.024	27.391	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.951	0.980	30.764	0.176	0.176	0.000	0.000	0.000	0.000
241	A	244	VAL	0	-0.033	-0.016	26.419	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	245	PRO	0	0.009	0.004	29.377	0.006	0.006	0.000	0.000	0.000	0.000
243	A	246	ALA	0	0.027	0.036	29.067	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.054	-0.019	27.466	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	248	ALA	0	0.011	-0.002	29.932	0.015	0.015	0.000	0.000	0.000	0.000
246	A	249	GLY	0	0.004	-0.004	32.924	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	250	ILE	0	-0.033	-0.011	29.677	0.009	0.009	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.038	-0.009	32.994	0.001	0.001	0.000	0.000	0.000	0.000
249	A	252	ALA	0	-0.017	-0.029	31.107	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	253	ILE	0	-0.019	0.009	31.308	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	254	ASP	-1	-0.792	-0.904	30.376	0.131	0.131	0.000	0.000	0.000	0.000
252	A	255	THR	0	0.001	-0.010	29.609	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	256	ILE	0	-0.012	0.009	27.637	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.064	0.027	24.591	0.018	0.018	0.000	0.000	0.000	0.000
255	A	258	ALA	0	-0.025	0.002	23.655	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	259	GLY	0	-0.010	-0.010	24.139	-0.030	-0.030	0.000	0.000	0.000	0.000
257	A	260	ASP	-1	-0.710	-0.858	20.715	0.095	0.095	0.000	0.000	0.000	0.000
258	A	261	ASN	0	-0.061	-0.055	19.625	-0.023	-0.023	0.000	0.000	0.000	0.000
259	A	262	PHE	0	-0.045	-0.032	19.624	-0.057	-0.057	0.000	0.000	0.000	0.000
260	A	263	ALA	0	0.083	0.044	19.231	-0.065	-0.065	0.000	0.000	0.000	0.000
261	A	264	SER	0	0.015	-0.012	15.691	-0.060	-0.060	0.000	0.000	0.000	0.000
262	A	265	GLY	0	-0.006	-0.002	15.021	-0.104	-0.104	0.000	0.000	0.000	0.000
263	A	266	PHE	0	-0.017	-0.022	16.447	-0.093	-0.093	0.000	0.000	0.000	0.000
264	A	267	ILE	0	0.053	0.021	12.201	-0.127	-0.127	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.016	-0.002	11.554	-0.227	-0.227	0.000	0.000	0.000	0.000
266	A	269	ALA	0	-0.050	-0.028	12.224	-0.188	-0.188	0.000	0.000	0.000	0.000
267	A	270	LEU	0	0.017	0.000	14.343	-0.088	-0.088	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.023	0.002	8.217	-0.148	-0.148	0.000	0.000	0.000	0.000
269	A	272	GLU	-1	-0.820	-0.862	10.291	-1.251	-1.251	0.000	0.000	0.000	0.000
270	A	273	GLY	0	-0.009	0.006	11.959	0.074	0.074	0.000	0.000	0.000	0.000
271	A	274	LYS	1	0.833	0.932	14.742	0.872	0.872	0.000	0.000	0.000	0.000
272	A	275	ASN	0	-0.006	-0.023	17.636	0.040	0.040	0.000	0.000	0.000	0.000
273	A	276	LEU	0	0.108	0.039	20.724	0.005	0.005	0.000	0.000	0.000	0.000
274	A	277	ARG	1	0.857	0.922	22.524	0.421	0.421	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.767	-0.873	20.015	-0.502	-0.502	0.000	0.000	0.000	0.000
276	A	279	CYS	0	-0.022	-0.001	18.260	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	280	ALA	0	0.044	0.024	19.817	0.040	0.040	0.000	0.000	0.000	0.000
278	A	281	ARG	1	0.937	0.966	23.073	0.302	0.302	0.000	0.000	0.000	0.000
279	A	282	PHE	0	0.006	0.010	15.498	0.033	0.033	0.000	0.000	0.000	0.000
280	A	283	ALA	0	0.015	0.030	20.260	0.046	0.046	0.000	0.000	0.000	0.000
281	A	284	ASN	0	0.008	-0.036	21.061	0.073	0.073	0.000	0.000	0.000	0.000
282	A	285	ALA	0	-0.017	0.003	21.991	0.036	0.036	0.000	0.000	0.000	0.000
283	A	286	THR	0	-0.009	-0.029	18.366	0.031	0.031	0.000	0.000	0.000	0.000
284	A	287	ALA	0	-0.007	-0.007	21.297	0.046	0.046	0.000	0.000	0.000	0.000
285	A	288	ALA	0	0.006	0.013	24.112	0.029	0.029	0.000	0.000	0.000	0.000
286	A	289	ILE	0	-0.004	-0.007	22.624	0.022	0.022	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.091	-0.054	22.845	0.027	0.027	0.000	0.000	0.000	0.000
288	A	291	VAL	0	0.066	0.030	24.611	0.017	0.017	0.000	0.000	0.000	0.000
289	A	292	LEU	0	-0.032	-0.001	27.818	0.003	0.003	0.000	0.000	0.000	0.000
290	A	293	SER	0	-0.072	-0.026	26.256	0.016	0.016	0.000	0.000	0.000	0.000
291	A	294	VAL	0	0.069	0.034	28.400	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	295	GLY	0	0.004	0.035	26.639	0.033	0.033	0.000	0.000	0.000	0.000
293	A	296	ALA	0	0.050	0.038	23.239	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	297	THR	0	-0.003	0.000	19.119	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	298	THR	0	-0.048	-0.045	20.822	0.039	0.039	0.000	0.000	0.000	0.000
296	A	299	GLY	0	0.013	0.010	23.173	0.006	0.006	0.000	0.000	0.000	0.000
297	A	300	VAL	0	0.024	0.001	17.536	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	301	LYS	1	0.943	0.983	18.475	-0.217	-0.217	0.000	0.000	0.000	0.000
299	A	302	ASN	0	0.033	0.008	15.471	0.012	0.012	0.000	0.000	0.000	0.000
300	A	303	ARG	1	0.801	0.855	12.265	0.621	0.621	0.000	0.000	0.000	0.000
301	A	304	LYS	1	0.876	0.927	16.718	0.156	0.156	0.000	0.000	0.000	0.000
302	A	305	LEU	0	0.026	0.016	19.485	-0.024	-0.024	0.000	0.000	0.000	0.000
303	A	306	VAL	0	0.056	0.031	18.835	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	307	GLU	-1	-0.816	-0.893	16.456	-0.411	-0.411	0.000	0.000	0.000	0.000
305	A	308	GLN	0	-0.075	-0.021	20.814	0.011	0.011	0.000	0.000	0.000	0.000
306	A	309	LEU	0	-0.105	-0.042	23.589	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)