FMO DATABASE

FMODB ID: M3LKZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3349542.416346
FMO2-HF: Nuclear repulsion	3250533.413344
FMO2-HF: Total energy	-99009.003002
FMO2-MP2: Total energy	-99297.175687

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.
-5.915	-9.707	18.397	-4.912	-9.694	-0.022

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 : -0.043 / q_NPA : -0.026

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	0.015	-0.002	2.279	-3.142	-1.438	3.140	-1.551	-3.293	-0.011
4	A	62	VAL	0	0.046	0.021	1.687	3.015	-2.932	15.233	-3.827	-5.460	-0.009
5	A	63	ASP	-1	-0.919	-0.947	3.076	-2.027	-1.703	0.025	0.471	-0.820	-0.002
6	A	64	LEU	0	-0.075	-0.056	5.157	1.421	1.548	-0.001	-0.005	-0.121	0.000
7	A	65	GLU	-1	-0.858	-0.929	6.204	-2.451	-2.451	0.000	0.000	0.000	0.000
8	A	66	GLN	0	0.053	0.026	6.810	0.304	0.304	0.000	0.000	0.000	0.000
9	A	67	LYS	1	0.944	0.974	8.456	1.829	1.829	0.000	0.000	0.000	0.000
10	A	68	LEU	0	-0.025	-0.020	10.439	0.264	0.264	0.000	0.000	0.000	0.000
11	A	69	GLU	-1	-0.846	-0.926	10.830	-0.913	-0.913	0.000	0.000	0.000	0.000
12	A	70	GLU	-1	-0.973	-0.986	12.085	-0.559	-0.559	0.000	0.000	0.000	0.000
13	A	71	LYS	1	0.818	0.926	14.854	0.714	0.714	0.000	0.000	0.000	0.000
14	A	72	PHE	0	-0.048	-0.049	16.131	0.069	0.069	0.000	0.000	0.000	0.000
15	A	73	GLY	0	0.005	0.028	17.539	0.049	0.049	0.000	0.000	0.000	0.000
16	A	74	LEU	0	-0.080	-0.035	14.977	0.021	0.021	0.000	0.000	0.000	0.000
17	A	75	GLU	-1	-0.871	-0.932	16.156	-0.370	-0.370	0.000	0.000	0.000	0.000
18	A	76	GLU	-1	-0.950	-0.989	11.883	-0.811	-0.811	0.000	0.000	0.000	0.000
19	A	77	ALA	0	-0.036	-0.015	10.816	0.045	0.045	0.000	0.000	0.000	0.000
20	A	78	ILE	0	-0.001	0.012	9.743	-0.155	-0.155	0.000	0.000	0.000	0.000
21	A	79	VAL	0	-0.039	-0.031	7.107	0.249	0.249	0.000	0.000	0.000	0.000
22	A	80	VAL	0	-0.073	-0.033	7.255	-0.664	-0.664	0.000	0.000	0.000	0.000
23	A	81	ALA	0	0.005	-0.002	6.157	0.146	0.146	0.000	0.000	0.000	0.000
24	A	82	THR	0	-0.061	-0.053	8.230	0.435	0.435	0.000	0.000	0.000	0.000
25	A	83	HIS	0	-0.032	-0.008	11.479	-0.067	-0.067	0.000	0.000	0.000	0.000
26	A	84	ASP	-1	-0.906	-0.959	12.817	-0.589	-0.589	0.000	0.000	0.000	0.000
27	A	85	MET	0	-0.056	-0.007	13.520	0.020	0.020	0.000	0.000	0.000	0.000
28	A	86	SER	0	0.056	0.010	17.772	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	87	GLU	-1	-0.917	-0.975	19.414	-0.624	-0.624	0.000	0.000	0.000	0.000
30	A	88	GLU	-1	-0.912	-0.966	20.267	-0.457	-0.457	0.000	0.000	0.000	0.000
31	A	89	GLU	-1	-0.887	-0.935	19.404	-0.557	-0.557	0.000	0.000	0.000	0.000
32	A	90	ALA	0	0.007	0.003	16.032	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	91	LEU	0	-0.036	-0.006	16.571	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	92	ASN	0	0.036	0.006	18.858	0.015	0.015	0.000	0.000	0.000	0.000
35	A	93	PHE	0	0.024	0.028	10.483	0.088	0.088	0.000	0.000	0.000	0.000
36	A	94	LEU	0	0.022	0.011	13.917	-0.055	-0.055	0.000	0.000	0.000	0.000
37	A	95	ALA	0	-0.018	-0.006	15.315	0.001	0.001	0.000	0.000	0.000	0.000
38	A	96	LYS	1	0.913	0.955	16.060	0.650	0.650	0.000	0.000	0.000	0.000
39	A	97	GLU	-1	-0.908	-0.966	11.397	-1.252	-1.252	0.000	0.000	0.000	0.000
40	A	98	ALA	0	0.003	0.004	13.785	0.008	0.008	0.000	0.000	0.000	0.000
41	A	99	ALA	0	0.005	0.003	15.698	0.071	0.071	0.000	0.000	0.000	0.000
42	A	100	TYR	0	-0.031	-0.011	11.374	0.201	0.201	0.000	0.000	0.000	0.000
43	A	101	THR	0	0.036	0.011	12.104	0.087	0.087	0.000	0.000	0.000	0.000
44	A	102	LEU	0	-0.001	-0.003	14.395	0.103	0.103	0.000	0.000	0.000	0.000
45	A	103	SER	0	-0.069	-0.026	17.579	0.095	0.095	0.000	0.000	0.000	0.000
46	A	104	LYS	1	0.922	0.955	14.439	0.486	0.486	0.000	0.000	0.000	0.000
47	A	105	ARG	1	0.855	0.946	16.043	0.562	0.562	0.000	0.000	0.000	0.000
48	A	106	ILE	0	0.028	0.001	19.644	0.047	0.047	0.000	0.000	0.000	0.000
49	A	107	ALA	0	-0.051	-0.028	21.941	0.034	0.034	0.000	0.000	0.000	0.000
50	A	108	LYS	1	0.906	0.952	19.404	0.196	0.196	0.000	0.000	0.000	0.000
51	A	109	VAL	0	-0.041	0.013	24.242	0.018	0.018	0.000	0.000	0.000	0.000
52	A	110	LYS	1	0.867	0.921	26.736	0.159	0.159	0.000	0.000	0.000	0.000
53	A	111	THR	0	0.029	0.008	29.787	0.002	0.002	0.000	0.000	0.000	0.000
54	A	112	LEU	0	0.016	0.016	24.928	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	113	GLY	0	0.043	0.029	28.344	0.016	0.016	0.000	0.000	0.000	0.000
56	A	114	ILE	0	-0.035	-0.025	26.208	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	115	SER	0	0.023	-0.004	27.782	0.019	0.019	0.000	0.000	0.000	0.000
58	A	116	TRP	0	0.003	-0.012	29.520	0.008	0.008	0.000	0.000	0.000	0.000
59	A	117	GLY	0	0.052	0.031	28.413	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	118	LYS	1	0.967	0.971	26.950	0.323	0.323	0.000	0.000	0.000	0.000
61	A	119	THR	0	0.004	0.000	21.253	0.005	0.005	0.000	0.000	0.000	0.000
62	A	120	ILE	0	0.051	0.029	22.989	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	121	ARG	1	0.822	0.921	24.742	0.306	0.306	0.000	0.000	0.000	0.000
64	A	122	LYS	1	0.848	0.917	22.331	0.481	0.481	0.000	0.000	0.000	0.000
65	A	123	PHE	0	0.050	0.029	19.365	0.002	0.002	0.000	0.000	0.000	0.000
66	A	124	ALA	0	0.023	0.006	21.966	0.008	0.008	0.000	0.000	0.000	0.000
67	A	125	ASN	0	-0.025	-0.011	24.933	0.039	0.039	0.000	0.000	0.000	0.000
68	A	126	GLU	-1	-0.880	-0.945	20.025	-0.516	-0.516	0.000	0.000	0.000	0.000
69	A	127	PHE	0	-0.025	0.004	21.333	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	128	PRO	0	0.024	0.020	20.640	0.039	0.039	0.000	0.000	0.000	0.000
71	A	129	PHE	0	-0.020	-0.026	23.193	0.016	0.016	0.000	0.000	0.000	0.000
72	A	130	ILE	0	0.007	0.005	21.337	0.023	0.023	0.000	0.000	0.000	0.000
73	A	131	PRO	0	-0.047	-0.029	25.846	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	132	HIS	0	0.011	0.002	26.258	0.013	0.013	0.000	0.000	0.000	0.000
75	A	133	LYS	1	0.935	0.955	29.133	0.098	0.098	0.000	0.000	0.000	0.000
76	A	134	ASP	-1	-0.927	-0.970	32.132	-0.104	-0.104	0.000	0.000	0.000	0.000
77	A	135	LEU	0	0.007	0.032	27.572	0.001	0.001	0.000	0.000	0.000	0.000
78	A	136	THR	0	-0.047	-0.038	31.384	0.012	0.012	0.000	0.000	0.000	0.000
79	A	137	ILE	0	-0.005	-0.009	29.333	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	138	ILE	0	-0.003	-0.010	31.732	0.016	0.016	0.000	0.000	0.000	0.000
81	A	139	PRO	0	0.013	0.008	32.117	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	140	LEU	0	0.002	0.001	29.544	0.013	0.013	0.000	0.000	0.000	0.000
83	A	141	ILE	0	-0.006	0.006	33.139	0.003	0.003	0.000	0.000	0.000	0.000
84	A	142	GLY	0	-0.012	-0.004	35.588	0.000	0.000	0.000	0.000	0.000	0.000
85	A	143	GLY	0	-0.005	-0.002	37.451	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	144	MET	0	-0.044	-0.032	38.854	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	145	GLY	0	0.029	0.016	41.011	0.004	0.004	0.000	0.000	0.000	0.000
88	A	146	SER	0	-0.014	-0.016	42.156	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	147	SER	0	-0.031	-0.030	42.389	0.005	0.005	0.000	0.000	0.000	0.000
90	A	148	ASP	-1	-0.855	-0.903	39.204	-0.184	-0.184	0.000	0.000	0.000	0.000
91	A	149	ILE	0	-0.045	-0.009	37.396	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	150	ASP	-1	-0.923	-0.957	32.714	-0.265	-0.265	0.000	0.000	0.000	0.000
93	A	151	LEU	0	0.013	-0.030	29.951	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	152	HIS	0	0.053	0.035	31.877	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	153	SER	0	0.081	0.033	31.735	0.002	0.002	0.000	0.000	0.000	0.000
96	A	154	ASN	0	0.034	0.020	32.994	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	155	GLN	0	-0.028	-0.004	33.868	0.014	0.014	0.000	0.000	0.000	0.000
98	A	156	ILE	0	0.034	0.015	28.186	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	157	CYS	0	-0.013	0.013	30.323	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	158	TYR	0	-0.031	-0.017	31.852	0.009	0.009	0.000	0.000	0.000	0.000
101	A	159	ASP	-1	-0.789	-0.898	30.499	-0.237	-0.237	0.000	0.000	0.000	0.000
102	A	160	LEU	0	0.011	-0.001	25.429	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	161	LYS	1	0.914	0.972	29.153	0.169	0.169	0.000	0.000	0.000	0.000
104	A	162	LYS	1	0.873	0.928	32.149	0.194	0.194	0.000	0.000	0.000	0.000
105	A	163	LYS	1	0.738	0.885	25.456	0.350	0.350	0.000	0.000	0.000	0.000
106	A	164	MET	0	0.014	0.024	26.443	0.003	0.003	0.000	0.000	0.000	0.000
107	A	165	LYS	1	0.882	0.944	29.413	0.166	0.166	0.000	0.000	0.000	0.000
108	A	166	CYS	0	-0.029	0.029	31.464	0.007	0.007	0.000	0.000	0.000	0.000
109	A	167	HIS	0	-0.011	-0.002	33.535	0.005	0.005	0.000	0.000	0.000	0.000
110	A	168	SER	0	-0.020	-0.019	34.052	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	169	LYS	1	0.851	0.949	35.798	0.156	0.156	0.000	0.000	0.000	0.000
112	A	170	TYR	0	-0.004	-0.011	37.015	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	171	LEU	0	0.054	0.015	37.540	0.009	0.009	0.000	0.000	0.000	0.000
114	A	172	TYR	0	-0.029	-0.016	40.119	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	173	ALA	0	0.008	-0.003	42.398	0.008	0.008	0.000	0.000	0.000	0.000
116	A	174	PRO	0	0.020	0.016	41.734	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	175	ALA	0	0.024	0.013	38.055	0.001	0.001	0.000	0.000	0.000	0.000
118	A	176	LEU	0	0.052	0.045	39.867	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	177	VAL	0	-0.068	-0.040	42.120	0.005	0.005	0.000	0.000	0.000	0.000
120	A	178	GLU	-1	-0.836	-0.931	45.828	-0.147	-0.147	0.000	0.000	0.000	0.000
121	A	179	ASP	-1	-0.899	-0.942	47.584	-0.108	-0.108	0.000	0.000	0.000	0.000
122	A	180	THR	0	0.046	0.009	49.536	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	181	GLU	-1	-0.927	-0.929	50.614	-0.096	-0.096	0.000	0.000	0.000	0.000
124	A	182	MET	0	0.030	0.019	50.207	0.000	0.000	0.000	0.000	0.000	0.000
125	A	183	LYS	1	0.906	0.966	43.437	0.150	0.150	0.000	0.000	0.000	0.000
126	A	184	THR	0	-0.066	-0.063	47.863	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	185	ASP	-1	-0.925	-0.960	49.983	-0.101	-0.101	0.000	0.000	0.000	0.000
128	A	186	LEU	0	-0.066	-0.033	46.659	0.001	0.001	0.000	0.000	0.000	0.000
129	A	187	SER	0	-0.002	-0.013	45.336	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	188	LYS	1	0.951	0.992	46.440	0.096	0.096	0.000	0.000	0.000	0.000
131	A	189	ASN	0	-0.009	0.001	48.093	0.003	0.003	0.000	0.000	0.000	0.000
132	A	190	LYS	1	0.950	0.960	47.624	0.087	0.087	0.000	0.000	0.000	0.000
133	A	191	TYR	0	-0.003	0.002	41.854	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	192	ILE	0	0.012	0.010	43.092	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	193	SER	0	-0.011	-0.009	42.650	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	194	GLU	-1	-0.886	-0.948	42.335	-0.130	-0.130	0.000	0.000	0.000	0.000
137	A	195	VAL	0	-0.007	0.007	38.160	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	196	LEU	0	-0.037	-0.026	38.209	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	197	GLU	-1	-0.877	-0.940	38.101	-0.149	-0.149	0.000	0.000	0.000	0.000
140	A	198	GLU	-1	-0.885	-0.957	36.972	-0.148	-0.148	0.000	0.000	0.000	0.000
141	A	199	GLY	0	-0.027	-0.019	34.123	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	200	LYS	1	0.818	0.912	33.266	0.144	0.144	0.000	0.000	0.000	0.000
143	A	201	THR	0	-0.069	-0.024	33.796	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	202	VAL	0	-0.069	-0.016	29.457	0.004	0.004	0.000	0.000	0.000	0.000
145	A	203	ASP	-1	-0.754	-0.886	27.514	-0.183	-0.183	0.000	0.000	0.000	0.000
146	A	204	MET	0	-0.017	-0.011	20.769	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	205	ALA	0	0.029	0.017	25.157	0.018	0.018	0.000	0.000	0.000	0.000
148	A	206	ILE	0	-0.033	-0.001	21.860	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	207	VAL	0	0.000	-0.016	23.526	0.038	0.038	0.000	0.000	0.000	0.000
150	A	208	GLY	0	-0.007	0.000	23.083	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	209	VAL	0	0.042	0.018	22.869	0.027	0.027	0.000	0.000	0.000	0.000
152	A	210	SER	0	-0.078	-0.048	24.839	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	211	SER	0	0.079	0.034	27.308	0.012	0.012	0.000	0.000	0.000	0.000
154	A	212	PRO	0	0.002	0.010	29.399	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	213	TYR	0	-0.034	-0.021	31.897	0.020	0.020	0.000	0.000	0.000	0.000
156	A	214	ASN	0	-0.081	-0.057	29.628	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	215	HIS	0	0.005	0.020	31.993	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	216	SER	0	0.057	0.052	31.327	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	217	THR	0	-0.025	-0.042	29.840	0.009	0.009	0.000	0.000	0.000	0.000
160	A	218	MET	0	-0.008	0.003	32.267	0.016	0.016	0.000	0.000	0.000	0.000
161	A	219	GLU	-1	-0.857	-0.920	35.146	-0.215	-0.215	0.000	0.000	0.000	0.000
162	A	220	GLU	-1	-0.904	-0.955	34.659	-0.232	-0.232	0.000	0.000	0.000	0.000
163	A	221	ILE	0	-0.177	-0.094	34.859	0.006	0.006	0.000	0.000	0.000	0.000
164	A	222	GLY	0	-0.005	-0.003	38.003	0.009	0.009	0.000	0.000	0.000	0.000
165	A	223	TYR	0	-0.144	-0.083	36.687	0.010	0.010	0.000	0.000	0.000	0.000
166	A	224	ILE	0	0.023	0.023	36.318	0.002	0.002	0.000	0.000	0.000	0.000
167	A	225	ASN	0	0.040	0.019	40.301	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	226	SER	0	0.069	0.013	41.564	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	227	GLU	-1	-0.955	-0.979	42.670	-0.154	-0.154	0.000	0.000	0.000	0.000
170	A	228	ASP	-1	-0.822	-0.912	41.083	-0.178	-0.178	0.000	0.000	0.000	0.000
171	A	229	ILE	0	-0.062	-0.035	37.586	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	230	GLU	-1	-0.858	-0.945	39.643	-0.197	-0.197	0.000	0.000	0.000	0.000
173	A	231	GLU	-1	-0.810	-0.858	42.158	-0.161	-0.161	0.000	0.000	0.000	0.000
174	A	232	LEU	0	-0.047	-0.035	36.366	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	233	ARG	1	0.932	0.965	35.339	0.221	0.221	0.000	0.000	0.000	0.000
176	A	234	TYR	0	-0.070	-0.021	38.731	0.005	0.005	0.000	0.000	0.000	0.000
177	A	235	LYS	1	0.713	0.838	39.944	0.167	0.167	0.000	0.000	0.000	0.000
178	A	236	ASP	-1	-0.919	-0.945	36.498	-0.200	-0.200	0.000	0.000	0.000	0.000
179	A	237	VAL	0	-0.071	-0.037	33.775	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	238	VAL	0	0.000	-0.002	29.298	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	239	GLY	0	-0.019	-0.023	28.832	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	240	ASP	-1	-0.912	-0.957	29.228	-0.299	-0.299	0.000	0.000	0.000	0.000
183	A	241	ILE	0	0.054	0.020	25.613	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	242	ASN	0	-0.040	-0.010	29.124	0.012	0.012	0.000	0.000	0.000	0.000
185	A	243	SER	0	0.032	0.017	31.410	0.021	0.021	0.000	0.000	0.000	0.000
186	A	244	ARG	1	0.830	0.945	32.879	0.229	0.229	0.000	0.000	0.000	0.000
187	A	245	PHE	0	0.044	0.009	32.493	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	246	PHE	0	0.003	0.002	27.083	0.016	0.016	0.000	0.000	0.000	0.000
189	A	247	THR	0	0.054	0.014	32.620	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	248	ALA	0	0.031	0.004	30.311	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	249	ASP	-1	-0.924	-0.945	29.591	-0.246	-0.246	0.000	0.000	0.000	0.000
192	A	250	GLY	0	0.007	-0.002	29.428	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	251	LYS	1	0.908	0.956	30.231	0.224	0.224	0.000	0.000	0.000	0.000
194	A	252	GLU	-1	-0.775	-0.889	33.752	-0.220	-0.220	0.000	0.000	0.000	0.000
195	A	253	ALA	0	0.038	0.021	35.875	0.012	0.012	0.000	0.000	0.000	0.000
196	A	254	LYS	1	0.917	0.951	38.182	0.153	0.153	0.000	0.000	0.000	0.000
197	A	255	THR	0	-0.021	-0.028	39.592	0.005	0.005	0.000	0.000	0.000	0.000
198	A	256	GLU	-1	-0.881	-0.947	42.449	-0.160	-0.160	0.000	0.000	0.000	0.000
199	A	257	ILE	0	0.155	0.090	38.996	0.000	0.000	0.000	0.000	0.000	0.000
200	A	258	ASN	0	0.005	-0.001	36.957	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	259	THR	0	-0.107	-0.046	39.920	0.004	0.004	0.000	0.000	0.000	0.000
202	A	260	HIS	1	0.793	0.865	42.618	0.155	0.155	0.000	0.000	0.000	0.000
203	A	261	VAL	0	0.050	0.036	37.129	0.002	0.002	0.000	0.000	0.000	0.000
204	A	262	ILE	0	-0.102	-0.048	40.592	0.006	0.006	0.000	0.000	0.000	0.000
205	A	263	GLY	0	0.056	-0.006	36.728	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	264	LEU	0	-0.042	0.009	31.554	0.008	0.008	0.000	0.000	0.000	0.000
207	A	265	SER	0	-0.015	0.001	34.566	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	266	LEU	0	0.042	0.002	30.203	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	267	GLU	-1	-0.955	-0.987	31.504	-0.214	-0.214	0.000	0.000	0.000	0.000
210	A	268	GLU	-1	-0.936	-0.979	33.110	-0.183	-0.183	0.000	0.000	0.000	0.000
211	A	269	LEU	0	-0.010	-0.005	27.059	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	270	LYS	1	0.929	0.976	27.978	0.250	0.250	0.000	0.000	0.000	0.000
213	A	271	ASN	0	-0.049	-0.023	28.847	0.002	0.002	0.000	0.000	0.000	0.000
214	A	272	ILE	0	-0.066	-0.018	26.925	0.011	0.011	0.000	0.000	0.000	0.000
215	A	273	PRO	0	-0.049	-0.015	26.332	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	274	THR	0	0.018	0.019	20.809	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	275	VAL	0	-0.028	-0.010	23.223	0.000	0.000	0.000	0.000	0.000	0.000
218	A	276	VAL	0	0.007	-0.013	18.395	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	277	ALA	0	0.013	0.005	19.698	0.045	0.045	0.000	0.000	0.000	0.000
220	A	278	LEU	0	-0.038	-0.014	18.306	-0.093	-0.093	0.000	0.000	0.000	0.000
221	A	279	ALA	0	-0.010	-0.016	18.211	0.081	0.081	0.000	0.000	0.000	0.000
222	A	280	ASN	0	-0.003	-0.021	17.787	-0.165	-0.165	0.000	0.000	0.000	0.000
223	A	281	GLY	0	0.054	0.043	19.192	0.071	0.071	0.000	0.000	0.000	0.000
224	A	282	LEU	0	0.051	0.007	17.695	0.015	0.015	0.000	0.000	0.000	0.000
225	A	283	GLN	0	0.010	0.002	21.482	0.017	0.017	0.000	0.000	0.000	0.000
226	A	284	LYS	1	0.876	0.947	22.426	0.562	0.562	0.000	0.000	0.000	0.000
227	A	285	LYS	1	0.867	0.958	20.490	0.570	0.570	0.000	0.000	0.000	0.000
228	A	286	GLU	-1	-0.934	-0.968	22.313	-0.345	-0.345	0.000	0.000	0.000	0.000
229	A	287	ALA	0	0.040	0.024	25.429	0.007	0.007	0.000	0.000	0.000	0.000
230	A	288	LEU	0	-0.015	-0.015	18.100	0.006	0.006	0.000	0.000	0.000	0.000
231	A	289	VAL	0	-0.006	-0.010	20.530	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	290	ALA	0	0.011	0.013	22.561	0.014	0.014	0.000	0.000	0.000	0.000
233	A	291	ALA	0	-0.003	-0.005	23.864	0.020	0.020	0.000	0.000	0.000	0.000
234	A	292	LEU	0	-0.042	-0.021	18.263	0.013	0.013	0.000	0.000	0.000	0.000
235	A	293	ASN	0	0.008	-0.005	22.062	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	294	ALA	0	-0.054	-0.002	24.158	0.028	0.028	0.000	0.000	0.000	0.000
237	A	295	GLY	0	-0.006	-0.005	23.816	0.028	0.028	0.000	0.000	0.000	0.000
238	A	296	LEU	0	-0.050	-0.033	24.884	0.017	0.017	0.000	0.000	0.000	0.000
239	A	297	ILE	0	-0.068	-0.029	19.463	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	298	ASP	-1	-0.752	-0.862	20.168	-0.391	-0.391	0.000	0.000	0.000	0.000
241	A	299	VAL	0	0.005	0.004	15.458	-0.038	-0.038	0.000	0.000	0.000	0.000
242	A	300	ILE	0	-0.013	-0.004	14.053	0.055	0.055	0.000	0.000	0.000	0.000
243	A	301	VAL	0	-0.007	0.007	13.300	-0.126	-0.126	0.000	0.000	0.000	0.000
244	A	302	ILE	0	-0.037	-0.031	12.386	0.177	0.177	0.000	0.000	0.000	0.000
245	A	303	THR	0	0.029	0.023	11.751	-0.241	-0.241	0.000	0.000	0.000	0.000
246	A	304	ASP	-1	-0.724	-0.877	8.196	-2.201	-2.201	0.000	0.000	0.000	0.000
247	A	305	ARG	1	0.913	0.952	10.211	1.106	1.106	0.000	0.000	0.000	0.000
248	A	306	MET	0	-0.048	-0.024	13.610	0.153	0.153	0.000	0.000	0.000	0.000
249	A	307	ALA	0	0.059	0.017	10.778	0.119	0.119	0.000	0.000	0.000	0.000
250	A	308	GLU	-1	-0.950	-0.974	10.736	-1.397	-1.397	0.000	0.000	0.000	0.000
251	A	309	TYR	0	-0.064	-0.020	13.448	0.179	0.179	0.000	0.000	0.000	0.000
252	A	310	ILE	0	-0.017	-0.017	15.590	0.129	0.129	0.000	0.000	0.000	0.000
253	A	311	LEU	0	-0.037	-0.001	11.414	0.148	0.148	0.000	0.000	0.000	0.000

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