FMO DATABASE

FMODB ID: 7GK8K

Calculation Name: 4R9N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R9N

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y9I1

Base Structure: X-ray

Registration Date: 2023-03-14

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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3350361.297056
FMO2-HF: Nuclear repulsion	3251350.94774
FMO2-HF: Total energy	-99010.349316
FMO2-MP2: Total energy	-99298.510387

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:59:ASN)

Summations of interaction energy for fragment #1(A:59: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.
-7.175	-5.898	9.502	-3.289	-7.488	-0.024

Interaction energy analysis for fragmet #1(A:59:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.029

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	61	THR	0	0.010	-0.004	2.331	-3.835	-1.492	1.874	-1.302	-2.915	-0.009
4	A	62	VAL	0	0.074	0.036	1.862	0.623	-1.003	7.612	-2.167	-3.818	-0.014
5	A	63	ASP	-1	-0.883	-0.923	3.298	0.081	0.508	0.017	0.185	-0.629	-0.001
6	A	64	LEU	0	-0.061	-0.041	5.327	1.180	1.313	-0.001	-0.005	-0.126	0.000
7	A	65	GLU	-1	-0.848	-0.920	5.807	-2.966	-2.966	0.000	0.000	0.000	0.000
8	A	66	GLN	0	0.031	0.004	7.311	0.490	0.490	0.000	0.000	0.000	0.000
9	A	67	LYS	1	0.847	0.924	7.876	1.669	1.669	0.000	0.000	0.000	0.000
10	A	68	LEU	0	-0.018	-0.017	10.822	0.238	0.238	0.000	0.000	0.000	0.000
11	A	69	GLU	-1	-0.845	-0.923	11.129	-0.937	-0.937	0.000	0.000	0.000	0.000
12	A	70	GLU	-1	-0.934	-0.966	11.808	-0.493	-0.493	0.000	0.000	0.000	0.000
13	A	71	LYS	1	0.789	0.903	15.096	0.648	0.648	0.000	0.000	0.000	0.000
14	A	72	PHE	0	-0.045	-0.049	16.257	0.064	0.064	0.000	0.000	0.000	0.000
15	A	73	GLY	0	0.007	0.028	17.757	0.043	0.043	0.000	0.000	0.000	0.000
16	A	74	LEU	0	-0.089	-0.036	15.125	0.018	0.018	0.000	0.000	0.000	0.000
17	A	75	GLU	-1	-0.824	-0.884	16.293	-0.416	-0.416	0.000	0.000	0.000	0.000
18	A	76	GLU	-1	-0.906	-0.952	12.119	-0.810	-0.810	0.000	0.000	0.000	0.000
19	A	77	ALA	0	-0.026	-0.011	10.903	0.058	0.058	0.000	0.000	0.000	0.000
20	A	78	ILE	0	-0.017	-0.001	9.975	-0.186	-0.186	0.000	0.000	0.000	0.000
21	A	79	VAL	0	-0.035	-0.037	7.302	0.255	0.255	0.000	0.000	0.000	0.000
22	A	80	VAL	0	-0.067	-0.032	7.552	-0.636	-0.636	0.000	0.000	0.000	0.000
23	A	81	ALA	0	-0.009	-0.010	6.196	0.134	0.134	0.000	0.000	0.000	0.000
24	A	82	THR	0	-0.067	-0.069	8.323	0.400	0.400	0.000	0.000	0.000	0.000
25	A	83	HIS	0	-0.045	-0.019	11.470	-0.076	-0.076	0.000	0.000	0.000	0.000
26	A	84	ASP	-1	-0.872	-0.938	12.744	-0.569	-0.569	0.000	0.000	0.000	0.000
27	A	85	MET	0	-0.059	-0.010	13.551	0.026	0.026	0.000	0.000	0.000	0.000
28	A	86	SER	0	0.028	-0.024	17.802	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	87	GLU	-1	-0.892	-0.967	19.497	-0.620	-0.620	0.000	0.000	0.000	0.000
30	A	88	GLU	-1	-0.913	-0.963	20.404	-0.452	-0.452	0.000	0.000	0.000	0.000
31	A	89	GLU	-1	-0.856	-0.899	19.263	-0.549	-0.549	0.000	0.000	0.000	0.000
32	A	90	ALA	0	0.004	0.002	16.135	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	91	LEU	0	-0.032	-0.005	16.717	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	92	ASN	0	0.015	-0.002	19.031	0.017	0.017	0.000	0.000	0.000	0.000
35	A	93	PHE	0	0.035	0.031	10.661	0.078	0.078	0.000	0.000	0.000	0.000
36	A	94	LEU	0	0.016	0.015	14.043	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	95	ALA	0	-0.021	-0.010	15.508	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	96	LYS	1	0.828	0.892	16.237	0.663	0.663	0.000	0.000	0.000	0.000
39	A	97	GLU	-1	-0.883	-0.951	11.291	-1.273	-1.273	0.000	0.000	0.000	0.000
40	A	98	ALA	0	-0.005	0.004	13.956	0.002	0.002	0.000	0.000	0.000	0.000
41	A	99	ALA	0	0.000	0.002	15.941	0.067	0.067	0.000	0.000	0.000	0.000
42	A	100	TYR	0	-0.007	-0.001	11.989	0.186	0.186	0.000	0.000	0.000	0.000
43	A	101	THR	0	0.021	-0.008	12.209	0.065	0.065	0.000	0.000	0.000	0.000
44	A	102	LEU	0	0.018	0.007	14.629	0.097	0.097	0.000	0.000	0.000	0.000
45	A	103	SER	0	-0.069	-0.025	17.850	0.095	0.095	0.000	0.000	0.000	0.000
46	A	104	LYS	1	0.884	0.945	14.533	0.606	0.606	0.000	0.000	0.000	0.000
47	A	105	ARG	1	0.782	0.865	16.255	0.591	0.591	0.000	0.000	0.000	0.000
48	A	106	ILE	0	0.020	-0.003	20.093	0.049	0.049	0.000	0.000	0.000	0.000
49	A	107	ALA	0	-0.057	-0.029	22.373	0.037	0.037	0.000	0.000	0.000	0.000
50	A	108	LYS	1	0.904	0.951	20.680	0.246	0.246	0.000	0.000	0.000	0.000
51	A	109	VAL	0	-0.040	0.015	24.579	0.020	0.020	0.000	0.000	0.000	0.000
52	A	110	LYS	1	0.827	0.878	27.203	0.181	0.181	0.000	0.000	0.000	0.000
53	A	111	THR	0	0.032	0.012	30.104	0.003	0.003	0.000	0.000	0.000	0.000
54	A	112	LEU	0	0.005	0.005	25.005	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	113	GLY	0	0.044	0.031	28.678	0.017	0.017	0.000	0.000	0.000	0.000
56	A	114	ILE	0	-0.031	-0.027	26.325	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	115	SER	0	0.025	-0.001	28.095	0.021	0.021	0.000	0.000	0.000	0.000
58	A	116	TRP	0	-0.009	-0.021	29.832	0.007	0.007	0.000	0.000	0.000	0.000
59	A	117	GLY	0	0.046	0.032	28.701	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	118	LYS	1	0.951	0.965	27.187	0.315	0.315	0.000	0.000	0.000	0.000
61	A	119	THR	0	0.008	0.003	21.383	0.007	0.007	0.000	0.000	0.000	0.000
62	A	120	ILE	0	0.035	0.019	23.225	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	121	ARG	1	0.801	0.905	25.000	0.310	0.310	0.000	0.000	0.000	0.000
64	A	122	LYS	1	0.863	0.921	22.516	0.484	0.484	0.000	0.000	0.000	0.000
65	A	123	PHE	0	0.042	0.024	19.734	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	124	ALA	0	0.027	0.009	22.182	0.004	0.004	0.000	0.000	0.000	0.000
67	A	125	ASN	0	-0.020	-0.006	25.266	0.032	0.032	0.000	0.000	0.000	0.000
68	A	126	GLU	-1	-0.777	-0.875	20.146	-0.550	-0.550	0.000	0.000	0.000	0.000
69	A	127	PHE	0	-0.022	0.011	21.467	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	128	PRO	0	0.035	0.029	20.813	0.040	0.040	0.000	0.000	0.000	0.000
71	A	129	PHE	0	-0.029	-0.028	23.386	0.019	0.019	0.000	0.000	0.000	0.000
72	A	130	ILE	0	0.008	0.006	21.658	0.023	0.023	0.000	0.000	0.000	0.000
73	A	131	PRO	0	-0.040	-0.025	26.222	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	132	HIS	0	0.013	0.001	26.815	0.011	0.011	0.000	0.000	0.000	0.000
75	A	133	LYS	1	0.843	0.895	29.599	0.120	0.120	0.000	0.000	0.000	0.000
76	A	134	ASP	-1	-0.862	-0.927	32.651	-0.124	-0.124	0.000	0.000	0.000	0.000
77	A	135	LEU	0	0.023	0.044	27.903	0.002	0.002	0.000	0.000	0.000	0.000
78	A	136	THR	0	-0.033	-0.030	31.776	0.012	0.012	0.000	0.000	0.000	0.000
79	A	137	ILE	0	-0.006	-0.009	29.271	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	138	ILE	0	-0.001	-0.008	32.032	0.016	0.016	0.000	0.000	0.000	0.000
81	A	139	PRO	0	0.016	0.008	32.428	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	140	LEU	0	-0.004	0.003	29.845	0.013	0.013	0.000	0.000	0.000	0.000
83	A	141	ILE	0	-0.013	-0.001	33.391	0.004	0.004	0.000	0.000	0.000	0.000
84	A	142	GLY	0	-0.006	-0.001	35.907	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	143	GLY	0	-0.002	0.000	37.747	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	144	MET	0	-0.044	-0.021	39.126	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	145	GLY	0	0.031	0.017	41.217	0.005	0.005	0.000	0.000	0.000	0.000
88	A	146	SER	0	-0.015	-0.016	42.495	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	147	SER	0	-0.044	-0.041	42.439	0.005	0.005	0.000	0.000	0.000	0.000
90	A	148	ASP	-1	-0.843	-0.895	39.301	-0.184	-0.184	0.000	0.000	0.000	0.000
91	A	149	ILE	0	-0.032	-0.006	37.564	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	150	ASP	-1	-0.911	-0.949	32.709	-0.276	-0.276	0.000	0.000	0.000	0.000
93	A	151	LEU	0	0.030	-0.018	30.161	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	152	HIS	0	0.035	0.025	32.134	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	153	SER	0	0.086	0.037	31.940	0.001	0.001	0.000	0.000	0.000	0.000
96	A	154	ASN	0	0.027	0.017	33.262	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	155	GLN	0	-0.027	-0.010	33.952	0.015	0.015	0.000	0.000	0.000	0.000
98	A	156	ILE	0	0.035	0.014	28.479	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	157	CYS	0	-0.022	0.007	30.558	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	158	TYR	0	0.003	-0.004	32.107	0.007	0.007	0.000	0.000	0.000	0.000
101	A	159	ASP	-1	-0.794	-0.892	30.646	-0.248	-0.248	0.000	0.000	0.000	0.000
102	A	160	LEU	0	0.008	-0.003	25.624	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	161	LYS	1	0.852	0.928	29.369	0.180	0.180	0.000	0.000	0.000	0.000
104	A	162	LYS	1	0.847	0.924	32.368	0.206	0.206	0.000	0.000	0.000	0.000
105	A	163	LYS	1	0.719	0.858	25.412	0.373	0.373	0.000	0.000	0.000	0.000
106	A	164	MET	0	0.004	0.021	26.622	0.001	0.001	0.000	0.000	0.000	0.000
107	A	165	LYS	1	0.883	0.944	29.739	0.193	0.193	0.000	0.000	0.000	0.000
108	A	166	CYS	0	-0.013	0.038	31.783	0.007	0.007	0.000	0.000	0.000	0.000
109	A	167	HIS	0	0.011	0.023	33.872	0.007	0.007	0.000	0.000	0.000	0.000
110	A	168	SER	0	0.030	-0.002	34.309	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	169	LYS	1	0.756	0.878	36.063	0.162	0.162	0.000	0.000	0.000	0.000
112	A	170	TYR	0	0.001	-0.022	37.295	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	171	LEU	0	0.057	0.022	37.991	0.009	0.009	0.000	0.000	0.000	0.000
114	A	172	TYR	0	-0.026	-0.018	40.419	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	173	ALA	0	0.012	-0.001	42.702	0.008	0.008	0.000	0.000	0.000	0.000
116	A	174	PRO	0	0.018	0.007	42.030	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	175	ALA	0	0.020	0.016	38.278	0.002	0.002	0.000	0.000	0.000	0.000
118	A	176	LEU	0	0.047	0.042	40.157	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	177	VAL	0	-0.066	-0.037	42.270	0.005	0.005	0.000	0.000	0.000	0.000
120	A	178	GLU	-1	-0.843	-0.933	45.971	-0.143	-0.143	0.000	0.000	0.000	0.000
121	A	179	ASP	-1	-0.877	-0.922	47.687	-0.107	-0.107	0.000	0.000	0.000	0.000
122	A	180	THR	0	0.054	0.004	49.624	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	181	GLU	-1	-0.919	-0.933	50.718	-0.095	-0.095	0.000	0.000	0.000	0.000
124	A	182	MET	0	-0.009	-0.008	50.343	0.000	0.000	0.000	0.000	0.000	0.000
125	A	183	LYS	1	0.883	0.950	43.337	0.149	0.149	0.000	0.000	0.000	0.000
126	A	184	THR	0	-0.043	-0.025	48.015	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	185	ASP	-1	-0.817	-0.917	50.079	-0.099	-0.099	0.000	0.000	0.000	0.000
128	A	186	LEU	0	-0.043	-0.011	46.990	0.000	0.000	0.000	0.000	0.000	0.000
129	A	187	SER	0	-0.026	-0.037	45.696	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	188	LYS	1	0.831	0.928	46.636	0.098	0.098	0.000	0.000	0.000	0.000
131	A	189	ASN	0	-0.020	-0.004	48.697	0.003	0.003	0.000	0.000	0.000	0.000
132	A	190	LYS	1	0.978	0.969	47.955	0.090	0.090	0.000	0.000	0.000	0.000
133	A	191	TYR	0	-0.013	0.003	42.382	0.000	0.000	0.000	0.000	0.000	0.000
134	A	192	ILE	0	-0.005	0.005	43.515	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	193	SER	0	0.020	0.006	42.981	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	194	GLU	-1	-0.948	-0.969	42.753	-0.131	-0.131	0.000	0.000	0.000	0.000
137	A	195	VAL	0	-0.010	-0.002	38.482	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	196	LEU	0	-0.027	-0.017	38.540	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	197	GLU	-1	-0.860	-0.927	38.198	-0.154	-0.154	0.000	0.000	0.000	0.000
140	A	198	GLU	-1	-0.790	-0.882	37.215	-0.160	-0.160	0.000	0.000	0.000	0.000
141	A	199	GLY	0	-0.025	-0.019	34.384	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	200	LYS	1	0.801	0.896	33.310	0.147	0.147	0.000	0.000	0.000	0.000
143	A	201	THR	0	-0.066	-0.026	33.852	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	202	VAL	0	-0.071	-0.017	29.434	0.002	0.002	0.000	0.000	0.000	0.000
145	A	203	ASP	-1	-0.722	-0.846	27.511	-0.200	-0.200	0.000	0.000	0.000	0.000
146	A	204	MET	0	-0.013	-0.006	21.096	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	205	ALA	0	0.027	0.017	25.202	0.019	0.019	0.000	0.000	0.000	0.000
148	A	206	ILE	0	-0.030	0.000	21.998	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	207	VAL	0	0.013	-0.012	23.780	0.039	0.039	0.000	0.000	0.000	0.000
150	A	208	GLY	0	0.001	0.006	23.285	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	209	VAL	0	0.044	0.021	22.862	0.028	0.028	0.000	0.000	0.000	0.000
152	A	210	SER	0	-0.085	-0.043	24.947	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	211	SER	0	0.085	0.037	27.418	0.011	0.011	0.000	0.000	0.000	0.000
154	A	212	PRO	0	-0.014	-0.001	29.518	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	213	TYR	0	-0.024	-0.027	32.012	0.019	0.019	0.000	0.000	0.000	0.000
156	A	214	ASN	0	-0.068	-0.059	29.833	0.000	0.000	0.000	0.000	0.000	0.000
157	A	215	HIS	0	-0.018	0.005	32.097	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	216	SER	0	0.042	0.049	31.440	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	217	THR	0	-0.001	-0.037	30.058	0.009	0.009	0.000	0.000	0.000	0.000
160	A	218	MET	0	0.000	0.009	32.328	0.015	0.015	0.000	0.000	0.000	0.000
161	A	219	GLU	-1	-0.813	-0.897	35.264	-0.212	-0.212	0.000	0.000	0.000	0.000
162	A	220	GLU	-1	-0.938	-0.965	34.622	-0.225	-0.225	0.000	0.000	0.000	0.000
163	A	221	ILE	0	-0.163	-0.089	35.110	0.005	0.005	0.000	0.000	0.000	0.000
164	A	222	GLY	0	-0.001	0.002	38.234	0.008	0.008	0.000	0.000	0.000	0.000
165	A	223	TYR	0	-0.133	-0.082	36.849	0.009	0.009	0.000	0.000	0.000	0.000
166	A	224	ILE	0	0.016	0.018	36.302	0.002	0.002	0.000	0.000	0.000	0.000
167	A	225	ASN	0	0.030	0.009	40.404	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	226	SER	0	0.041	-0.023	41.675	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	227	GLU	-1	-0.920	-0.942	42.782	-0.149	-0.149	0.000	0.000	0.000	0.000
170	A	228	ASP	-1	-0.829	-0.905	41.220	-0.171	-0.171	0.000	0.000	0.000	0.000
171	A	229	ILE	0	-0.050	-0.026	37.606	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	230	GLU	-1	-0.838	-0.918	39.768	-0.185	-0.185	0.000	0.000	0.000	0.000
173	A	231	GLU	-1	-0.792	-0.837	42.131	-0.153	-0.153	0.000	0.000	0.000	0.000
174	A	232	LEU	0	-0.035	-0.029	36.601	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	233	ARG	1	0.872	0.929	35.960	0.203	0.203	0.000	0.000	0.000	0.000
176	A	234	TYR	0	-0.065	-0.018	38.863	0.005	0.005	0.000	0.000	0.000	0.000
177	A	235	LYS	1	0.733	0.851	40.031	0.158	0.158	0.000	0.000	0.000	0.000
178	A	236	ASP	-1	-0.925	-0.949	36.595	-0.185	-0.185	0.000	0.000	0.000	0.000
179	A	237	VAL	0	-0.065	-0.037	33.838	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	238	VAL	0	-0.003	0.004	29.431	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	239	GLY	0	-0.020	-0.025	28.960	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	240	ASP	-1	-0.928	-0.958	29.332	-0.298	-0.298	0.000	0.000	0.000	0.000
183	A	241	ILE	0	0.064	0.025	25.659	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	242	ASN	0	-0.034	-0.006	29.233	0.010	0.010	0.000	0.000	0.000	0.000
185	A	243	SER	0	0.020	0.009	31.508	0.020	0.020	0.000	0.000	0.000	0.000
186	A	244	ARG	1	0.841	0.940	32.989	0.226	0.226	0.000	0.000	0.000	0.000
187	A	245	PHE	0	0.042	0.007	32.610	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	246	PHE	0	0.017	0.008	27.261	0.015	0.015	0.000	0.000	0.000	0.000
189	A	247	THR	0	0.057	0.022	32.753	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	248	ALA	0	0.037	0.005	30.453	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	249	ASP	-1	-0.862	-0.912	29.812	-0.228	-0.228	0.000	0.000	0.000	0.000
192	A	250	GLY	0	0.018	0.005	29.619	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	251	LYS	1	0.823	0.909	30.424	0.213	0.213	0.000	0.000	0.000	0.000
194	A	252	GLU	-1	-0.765	-0.874	33.936	-0.215	-0.215	0.000	0.000	0.000	0.000
195	A	253	ALA	0	0.033	0.020	36.030	0.012	0.012	0.000	0.000	0.000	0.000
196	A	254	LYS	1	0.909	0.946	38.313	0.147	0.147	0.000	0.000	0.000	0.000
197	A	255	THR	0	-0.020	-0.044	39.596	0.004	0.004	0.000	0.000	0.000	0.000
198	A	256	GLU	-1	-0.886	-0.959	42.571	-0.154	-0.154	0.000	0.000	0.000	0.000
199	A	257	ILE	0	0.151	0.085	39.419	0.000	0.000	0.000	0.000	0.000	0.000
200	A	258	ASN	0	-0.008	-0.008	37.072	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	259	THR	0	-0.088	-0.036	40.035	0.003	0.003	0.000	0.000	0.000	0.000
202	A	260	HIS	1	0.803	0.883	42.733	0.151	0.151	0.000	0.000	0.000	0.000
203	A	261	VAL	0	0.055	0.035	37.182	0.001	0.001	0.000	0.000	0.000	0.000
204	A	262	ILE	0	-0.111	-0.053	40.702	0.006	0.006	0.000	0.000	0.000	0.000
205	A	263	GLY	0	0.054	-0.005	36.917	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	264	LEU	0	-0.060	0.005	31.613	0.009	0.009	0.000	0.000	0.000	0.000
207	A	265	SER	0	-0.035	-0.044	34.666	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	266	LEU	0	0.015	-0.013	30.307	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	267	GLU	-1	-0.919	-0.966	31.635	-0.213	-0.213	0.000	0.000	0.000	0.000
210	A	268	GLU	-1	-0.865	-0.911	33.230	-0.183	-0.183	0.000	0.000	0.000	0.000
211	A	269	LEU	0	-0.004	-0.004	27.341	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	270	LYS	1	0.869	0.944	27.383	0.262	0.262	0.000	0.000	0.000	0.000
213	A	271	ASN	0	-0.098	-0.056	28.960	0.010	0.010	0.000	0.000	0.000	0.000
214	A	272	ILE	0	-0.063	-0.011	26.934	0.009	0.009	0.000	0.000	0.000	0.000
215	A	273	PRO	0	-0.040	-0.010	26.284	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	274	THR	0	0.004	0.011	20.854	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	275	VAL	0	-0.028	-0.015	23.268	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	276	VAL	0	-0.002	-0.017	18.453	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	277	ALA	0	0.011	0.009	19.801	0.044	0.044	0.000	0.000	0.000	0.000
220	A	278	LEU	0	-0.027	-0.012	18.376	-0.092	-0.092	0.000	0.000	0.000	0.000
221	A	279	ALA	0	-0.016	-0.018	18.307	0.080	0.080	0.000	0.000	0.000	0.000
222	A	280	ASN	0	0.000	-0.020	17.654	-0.161	-0.161	0.000	0.000	0.000	0.000
223	A	281	GLY	0	0.046	0.042	19.291	0.066	0.066	0.000	0.000	0.000	0.000
224	A	282	LEU	0	0.040	0.004	18.109	0.011	0.011	0.000	0.000	0.000	0.000
225	A	283	GLN	0	0.009	0.004	21.599	0.026	0.026	0.000	0.000	0.000	0.000
226	A	284	LYS	1	0.866	0.933	22.445	0.526	0.526	0.000	0.000	0.000	0.000
227	A	285	LYS	1	0.859	0.942	20.477	0.512	0.512	0.000	0.000	0.000	0.000
228	A	286	GLU	-1	-0.923	-0.963	22.448	-0.317	-0.317	0.000	0.000	0.000	0.000
229	A	287	ALA	0	0.032	0.021	25.600	0.007	0.007	0.000	0.000	0.000	0.000
230	A	288	LEU	0	-0.008	-0.011	18.122	0.005	0.005	0.000	0.000	0.000	0.000
231	A	289	VAL	0	-0.010	-0.012	20.704	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	290	ALA	0	0.013	0.014	22.703	0.013	0.013	0.000	0.000	0.000	0.000
233	A	291	ALA	0	-0.003	-0.005	24.015	0.019	0.019	0.000	0.000	0.000	0.000
234	A	292	LEU	0	-0.041	-0.018	18.475	0.011	0.011	0.000	0.000	0.000	0.000
235	A	293	ASN	0	0.005	-0.007	22.253	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	294	ALA	0	-0.039	0.005	24.372	0.027	0.027	0.000	0.000	0.000	0.000
237	A	295	GLY	0	0.006	-0.004	23.984	0.027	0.027	0.000	0.000	0.000	0.000
238	A	296	LEU	0	-0.038	-0.021	25.055	0.016	0.016	0.000	0.000	0.000	0.000
239	A	297	ILE	0	-0.064	-0.029	19.786	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	298	ASP	-1	-0.741	-0.847	20.283	-0.396	-0.396	0.000	0.000	0.000	0.000
241	A	299	VAL	0	0.013	0.002	15.396	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	300	ILE	0	-0.016	-0.003	14.225	0.056	0.056	0.000	0.000	0.000	0.000
243	A	301	VAL	0	-0.010	-0.001	13.381	-0.131	-0.131	0.000	0.000	0.000	0.000
244	A	302	ILE	0	-0.036	-0.030	12.533	0.173	0.173	0.000	0.000	0.000	0.000
245	A	303	THR	0	0.037	0.017	11.844	-0.223	-0.223	0.000	0.000	0.000	0.000
246	A	304	ASP	-1	-0.714	-0.845	8.417	-1.988	-1.988	0.000	0.000	0.000	0.000
247	A	305	ARG	1	0.889	0.933	10.319	1.041	1.041	0.000	0.000	0.000	0.000
248	A	306	MET	0	-0.039	-0.012	13.717	0.149	0.149	0.000	0.000	0.000	0.000
249	A	307	ALA	0	0.055	0.017	10.886	0.117	0.117	0.000	0.000	0.000	0.000
250	A	308	GLU	-1	-0.940	-0.968	11.014	-1.147	-1.147	0.000	0.000	0.000	0.000
251	A	309	TYR	0	-0.053	-0.019	13.586	0.171	0.171	0.000	0.000	0.000	0.000
252	A	310	ILE	0	-0.017	-0.008	15.609	0.122	0.122	0.000	0.000	0.000	0.000
253	A	311	LEU	0	-0.026	0.017	11.348	0.197	0.197	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:59:ASN)