FMO DATABASE

FMODB ID: 22MZR

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	OptAll
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	-3357692.836942
FMO2-HF: Nuclear repulsion	3258681.690115
FMO2-HF: Total energy	-99011.146827
FMO2-MP2: Total energy	-99299.237014

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.
-9.188	-4.335	1.985	-2.231	-4.606	-0.011

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 : -0.026 / 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	0.012	0.010	2.821	-4.352	-1.166	0.267	-1.389	-2.064	-0.006
4	A	62	VAL	0	0.081	0.041	2.332	-0.025	1.086	1.717	-0.694	-2.133	-0.005
5	A	63	ASP	-1	-0.882	-0.925	3.931	0.490	1.046	0.001	-0.148	-0.409	0.000
6	A	64	LEU	0	-0.009	-0.005	5.810	1.278	1.278	0.000	0.000	0.000	0.000
7	A	65	GLU	-1	-0.835	-0.929	5.726	-4.276	-4.276	0.000	0.000	0.000	0.000
8	A	66	GLN	0	-0.017	-0.018	7.753	0.394	0.394	0.000	0.000	0.000	0.000
9	A	67	LYS	1	0.834	0.910	8.494	1.493	1.493	0.000	0.000	0.000	0.000
10	A	68	LEU	0	-0.040	-0.019	11.144	0.240	0.240	0.000	0.000	0.000	0.000
11	A	69	GLU	-1	-0.859	-0.941	11.562	-1.214	-1.214	0.000	0.000	0.000	0.000
12	A	70	GLU	-1	-0.913	-0.953	12.448	-0.568	-0.568	0.000	0.000	0.000	0.000
13	A	71	LYS	1	0.782	0.900	15.505	0.679	0.679	0.000	0.000	0.000	0.000
14	A	72	PHE	0	-0.034	-0.039	16.602	0.072	0.072	0.000	0.000	0.000	0.000
15	A	73	GLY	0	-0.010	0.015	18.178	0.042	0.042	0.000	0.000	0.000	0.000
16	A	74	LEU	0	-0.076	-0.028	15.285	0.022	0.022	0.000	0.000	0.000	0.000
17	A	75	GLU	-1	-0.821	-0.879	16.982	-0.587	-0.587	0.000	0.000	0.000	0.000
18	A	76	GLU	-1	-0.864	-0.933	12.766	-1.086	-1.086	0.000	0.000	0.000	0.000
19	A	77	ALA	0	-0.029	-0.011	11.276	0.096	0.096	0.000	0.000	0.000	0.000
20	A	78	ILE	0	-0.039	-0.010	9.826	-0.251	-0.251	0.000	0.000	0.000	0.000
21	A	79	VAL	0	-0.028	-0.019	7.604	0.378	0.378	0.000	0.000	0.000	0.000
22	A	80	VAL	0	-0.037	-0.024	7.879	-0.730	-0.730	0.000	0.000	0.000	0.000
23	A	81	ALA	0	0.008	0.000	6.410	0.264	0.264	0.000	0.000	0.000	0.000
24	A	82	THR	0	-0.103	-0.087	8.520	0.361	0.361	0.000	0.000	0.000	0.000
25	A	83	HIS	0	-0.009	-0.022	11.364	-0.087	-0.087	0.000	0.000	0.000	0.000
26	A	84	ASP	-1	-0.903	-0.946	13.649	-0.414	-0.414	0.000	0.000	0.000	0.000
27	A	85	MET	0	-0.055	-0.002	13.857	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	86	SER	0	0.025	-0.031	18.437	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	87	GLU	-1	-0.860	-0.948	19.706	-0.628	-0.628	0.000	0.000	0.000	0.000
30	A	88	GLU	-1	-0.908	-0.957	20.865	-0.452	-0.452	0.000	0.000	0.000	0.000
31	A	89	GLU	-1	-0.856	-0.894	19.340	-0.535	-0.535	0.000	0.000	0.000	0.000
32	A	90	ALA	0	0.016	0.018	16.530	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	91	LEU	0	-0.009	-0.004	16.896	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	92	ASN	0	-0.010	-0.005	19.369	0.006	0.006	0.000	0.000	0.000	0.000
35	A	93	PHE	0	0.014	0.005	11.008	0.038	0.038	0.000	0.000	0.000	0.000
36	A	94	LEU	0	0.005	0.017	14.301	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	95	ALA	0	-0.016	-0.010	15.699	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	96	LYS	1	0.820	0.898	16.195	0.728	0.728	0.000	0.000	0.000	0.000
39	A	97	GLU	-1	-0.849	-0.934	11.321	-1.352	-1.352	0.000	0.000	0.000	0.000
40	A	98	ALA	0	0.014	0.020	13.912	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	99	ALA	0	-0.010	-0.005	16.020	0.060	0.060	0.000	0.000	0.000	0.000
42	A	100	TYR	0	0.012	0.000	12.016	0.187	0.187	0.000	0.000	0.000	0.000
43	A	101	THR	0	0.013	-0.001	12.016	0.047	0.047	0.000	0.000	0.000	0.000
44	A	102	LEU	0	0.036	0.015	14.520	0.091	0.091	0.000	0.000	0.000	0.000
45	A	103	SER	0	-0.065	-0.030	17.714	0.102	0.102	0.000	0.000	0.000	0.000
46	A	104	LYS	1	0.837	0.920	14.319	0.875	0.875	0.000	0.000	0.000	0.000
47	A	105	ARG	1	0.743	0.845	16.705	0.781	0.781	0.000	0.000	0.000	0.000
48	A	106	ILE	0	0.048	0.008	19.932	0.057	0.057	0.000	0.000	0.000	0.000
49	A	107	ALA	0	-0.050	-0.030	22.134	0.045	0.045	0.000	0.000	0.000	0.000
50	A	108	LYS	1	0.886	0.952	20.090	0.446	0.446	0.000	0.000	0.000	0.000
51	A	109	VAL	0	-0.009	0.020	24.560	0.018	0.018	0.000	0.000	0.000	0.000
52	A	110	LYS	1	0.822	0.884	27.091	0.258	0.258	0.000	0.000	0.000	0.000
53	A	111	THR	0	0.013	0.009	30.166	0.004	0.004	0.000	0.000	0.000	0.000
54	A	112	LEU	0	0.013	0.007	24.995	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	113	GLY	0	0.033	0.025	28.506	0.020	0.020	0.000	0.000	0.000	0.000
56	A	114	ILE	0	-0.018	-0.021	26.342	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	115	SER	0	0.026	0.002	28.128	0.026	0.026	0.000	0.000	0.000	0.000
58	A	116	TRP	0	0.001	-0.015	29.902	0.011	0.011	0.000	0.000	0.000	0.000
59	A	117	GLY	0	0.070	0.042	28.805	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	118	LYS	1	0.911	0.936	27.512	0.312	0.312	0.000	0.000	0.000	0.000
61	A	119	THR	0	-0.007	0.000	21.597	0.003	0.003	0.000	0.000	0.000	0.000
62	A	120	ILE	0	0.049	0.032	23.249	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	121	ARG	1	0.772	0.875	25.155	0.341	0.341	0.000	0.000	0.000	0.000
64	A	122	LYS	1	0.868	0.929	22.622	0.510	0.510	0.000	0.000	0.000	0.000
65	A	123	PHE	0	0.055	0.032	19.720	0.003	0.003	0.000	0.000	0.000	0.000
66	A	124	ALA	0	0.031	0.012	22.225	0.000	0.000	0.000	0.000	0.000	0.000
67	A	125	ASN	0	-0.023	-0.004	25.384	0.032	0.032	0.000	0.000	0.000	0.000
68	A	126	GLU	-1	-0.773	-0.878	20.198	-0.607	-0.607	0.000	0.000	0.000	0.000
69	A	127	PHE	0	-0.025	0.005	21.412	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	128	PRO	0	0.029	0.030	20.158	0.051	0.051	0.000	0.000	0.000	0.000
71	A	129	PHE	0	-0.010	-0.020	22.863	0.021	0.021	0.000	0.000	0.000	0.000
72	A	130	ILE	0	0.000	0.001	21.173	0.028	0.028	0.000	0.000	0.000	0.000
73	A	131	PRO	0	-0.045	-0.030	25.695	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	132	HIS	0	-0.002	-0.004	26.560	0.012	0.012	0.000	0.000	0.000	0.000
75	A	133	LYS	1	0.831	0.890	29.168	0.178	0.178	0.000	0.000	0.000	0.000
76	A	134	ASP	-1	-0.828	-0.900	32.231	-0.180	-0.180	0.000	0.000	0.000	0.000
77	A	135	LEU	0	0.005	0.020	27.506	0.004	0.004	0.000	0.000	0.000	0.000
78	A	136	THR	0	-0.027	-0.027	31.332	0.017	0.017	0.000	0.000	0.000	0.000
79	A	137	ILE	0	-0.017	-0.012	29.094	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	138	ILE	0	0.003	-0.006	31.828	0.020	0.020	0.000	0.000	0.000	0.000
81	A	139	PRO	0	-0.002	-0.001	32.277	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	140	LEU	0	-0.006	0.006	29.708	0.015	0.015	0.000	0.000	0.000	0.000
83	A	141	ILE	0	-0.017	-0.003	33.549	0.006	0.006	0.000	0.000	0.000	0.000
84	A	142	GLY	0	0.015	0.015	35.982	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	143	GLY	0	-0.012	-0.014	37.526	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	144	MET	0	-0.044	-0.015	39.030	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	145	GLY	0	0.030	0.018	41.142	0.005	0.005	0.000	0.000	0.000	0.000
88	A	146	SER	0	-0.030	-0.022	42.711	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	147	SER	0	-0.037	-0.040	42.532	0.006	0.006	0.000	0.000	0.000	0.000
90	A	148	ASP	-1	-0.834	-0.891	39.214	-0.201	-0.201	0.000	0.000	0.000	0.000
91	A	149	ILE	0	-0.034	-0.007	37.522	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	150	ASP	-1	-0.894	-0.952	32.649	-0.309	-0.309	0.000	0.000	0.000	0.000
93	A	151	LEU	0	0.032	-0.001	30.475	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	152	HIS	0	0.037	0.023	32.333	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	153	SER	0	0.051	0.027	32.048	0.003	0.003	0.000	0.000	0.000	0.000
96	A	154	ASN	0	0.026	0.005	33.189	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	155	GLN	0	-0.048	-0.022	33.792	0.014	0.014	0.000	0.000	0.000	0.000
98	A	156	ILE	0	0.032	0.012	28.367	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	157	CYS	0	-0.017	0.009	30.249	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	158	TYR	0	-0.006	-0.001	31.956	0.005	0.005	0.000	0.000	0.000	0.000
101	A	159	ASP	-1	-0.799	-0.894	30.309	-0.287	-0.287	0.000	0.000	0.000	0.000
102	A	160	LEU	0	0.021	0.008	25.287	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	161	LYS	1	0.855	0.922	28.922	0.222	0.222	0.000	0.000	0.000	0.000
104	A	162	LYS	1	0.854	0.929	31.901	0.243	0.243	0.000	0.000	0.000	0.000
105	A	163	LYS	1	0.717	0.853	25.150	0.436	0.436	0.000	0.000	0.000	0.000
106	A	164	MET	0	0.016	0.017	26.241	0.004	0.004	0.000	0.000	0.000	0.000
107	A	165	LYS	1	0.847	0.929	29.255	0.256	0.256	0.000	0.000	0.000	0.000
108	A	166	CYS	0	-0.019	0.030	31.512	0.009	0.009	0.000	0.000	0.000	0.000
109	A	167	HIS	0	0.028	0.031	33.601	0.011	0.011	0.000	0.000	0.000	0.000
110	A	168	SER	0	0.025	0.005	34.049	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	169	LYS	1	0.697	0.854	35.930	0.202	0.202	0.000	0.000	0.000	0.000
112	A	170	TYR	0	0.004	-0.023	37.211	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	171	LEU	0	0.074	0.040	37.943	0.013	0.013	0.000	0.000	0.000	0.000
114	A	172	TYR	0	-0.053	-0.025	40.407	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	173	ALA	0	0.018	0.004	42.466	0.010	0.010	0.000	0.000	0.000	0.000
116	A	174	PRO	0	0.017	0.005	41.953	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	175	ALA	0	0.009	0.014	38.054	0.001	0.001	0.000	0.000	0.000	0.000
118	A	176	LEU	0	0.032	0.021	39.895	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	177	VAL	0	-0.045	-0.033	42.257	0.005	0.005	0.000	0.000	0.000	0.000
120	A	178	GLU	-1	-0.874	-0.938	46.074	-0.154	-0.154	0.000	0.000	0.000	0.000
121	A	179	ASP	-1	-0.848	-0.912	47.901	-0.121	-0.121	0.000	0.000	0.000	0.000
122	A	180	THR	0	0.045	0.002	49.743	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	181	GLU	-1	-0.937	-0.935	50.805	-0.108	-0.108	0.000	0.000	0.000	0.000
124	A	182	MET	0	-0.001	-0.010	50.188	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	183	LYS	1	0.878	0.962	43.411	0.172	0.172	0.000	0.000	0.000	0.000
126	A	184	THR	0	-0.032	-0.006	47.804	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	185	ASP	-1	-0.828	-0.921	49.971	-0.118	-0.118	0.000	0.000	0.000	0.000
128	A	186	LEU	0	-0.036	-0.020	46.736	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	187	SER	0	-0.018	-0.035	45.692	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	188	LYS	1	0.802	0.906	46.670	0.114	0.114	0.000	0.000	0.000	0.000
131	A	189	ASN	0	-0.034	-0.007	48.277	0.003	0.003	0.000	0.000	0.000	0.000
132	A	190	LYS	1	0.977	0.970	47.534	0.110	0.110	0.000	0.000	0.000	0.000
133	A	191	TYR	0	0.004	0.003	42.362	0.000	0.000	0.000	0.000	0.000	0.000
134	A	192	ILE	0	-0.008	0.006	43.510	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	193	SER	0	-0.006	0.001	42.675	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	194	GLU	-1	-0.856	-0.924	42.275	-0.172	-0.172	0.000	0.000	0.000	0.000
137	A	195	VAL	0	0.000	0.000	38.154	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	196	LEU	0	-0.012	0.000	38.080	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	197	GLU	-1	-0.867	-0.935	38.029	-0.194	-0.194	0.000	0.000	0.000	0.000
140	A	198	GLU	-1	-0.765	-0.878	36.732	-0.207	-0.207	0.000	0.000	0.000	0.000
141	A	199	GLY	0	-0.012	-0.012	34.273	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	200	LYS	1	0.790	0.897	33.254	0.180	0.180	0.000	0.000	0.000	0.000
143	A	201	THR	0	-0.068	-0.035	34.105	0.001	0.001	0.000	0.000	0.000	0.000
144	A	202	VAL	0	-0.050	-0.024	29.618	0.004	0.004	0.000	0.000	0.000	0.000
145	A	203	ASP	-1	-0.739	-0.854	27.710	-0.280	-0.280	0.000	0.000	0.000	0.000
146	A	204	MET	0	-0.013	0.002	21.015	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	205	ALA	0	0.032	0.016	25.220	0.029	0.029	0.000	0.000	0.000	0.000
148	A	206	ILE	0	-0.027	0.000	22.138	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	207	VAL	0	0.008	-0.008	23.757	0.049	0.049	0.000	0.000	0.000	0.000
150	A	208	GLY	0	0.010	0.008	23.155	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	209	VAL	0	0.006	0.011	22.601	0.038	0.038	0.000	0.000	0.000	0.000
152	A	210	SER	0	-0.108	-0.074	24.941	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	211	SER	0	0.041	0.006	27.637	0.004	0.004	0.000	0.000	0.000	0.000
154	A	212	PRO	0	-0.026	0.013	30.134	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	213	TYR	0	-0.006	-0.032	32.386	0.025	0.025	0.000	0.000	0.000	0.000
156	A	214	ASN	0	-0.059	-0.051	30.269	0.002	0.002	0.000	0.000	0.000	0.000
157	A	215	HIS	0	-0.049	-0.017	33.041	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	216	SER	0	0.051	0.051	32.073	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	217	THR	0	-0.023	-0.044	30.648	0.006	0.006	0.000	0.000	0.000	0.000
160	A	218	MET	0	-0.007	0.007	32.704	0.009	0.009	0.000	0.000	0.000	0.000
161	A	219	GLU	-1	-0.788	-0.880	35.652	-0.224	-0.224	0.000	0.000	0.000	0.000
162	A	220	GLU	-1	-0.948	-0.977	34.666	-0.231	-0.231	0.000	0.000	0.000	0.000
163	A	221	ILE	0	-0.129	-0.063	35.522	0.001	0.001	0.000	0.000	0.000	0.000
164	A	222	GLY	0	-0.009	0.000	38.804	0.007	0.007	0.000	0.000	0.000	0.000
165	A	223	TYR	0	-0.092	-0.059	36.811	0.009	0.009	0.000	0.000	0.000	0.000
166	A	224	ILE	0	-0.005	0.002	36.704	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	225	ASN	0	-0.011	-0.004	40.655	0.001	0.001	0.000	0.000	0.000	0.000
168	A	226	SER	0	0.023	-0.037	41.896	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	227	GLU	-1	-0.891	-0.921	43.142	-0.155	-0.155	0.000	0.000	0.000	0.000
170	A	228	ASP	-1	-0.811	-0.904	41.605	-0.182	-0.182	0.000	0.000	0.000	0.000
171	A	229	ILE	0	-0.040	-0.010	38.003	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	230	GLU	-1	-0.820	-0.905	39.789	-0.188	-0.188	0.000	0.000	0.000	0.000
173	A	231	GLU	-1	-0.806	-0.856	42.386	-0.164	-0.164	0.000	0.000	0.000	0.000
174	A	232	LEU	0	-0.030	-0.031	37.054	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	233	ARG	1	0.822	0.906	36.588	0.204	0.204	0.000	0.000	0.000	0.000
176	A	234	TYR	0	-0.080	-0.034	39.147	0.006	0.006	0.000	0.000	0.000	0.000
177	A	235	LYS	1	0.736	0.852	40.105	0.171	0.171	0.000	0.000	0.000	0.000
178	A	236	ASP	-1	-0.909	-0.949	36.680	-0.195	-0.195	0.000	0.000	0.000	0.000
179	A	237	VAL	0	-0.053	-0.023	33.993	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	238	VAL	0	0.008	0.020	29.592	0.000	0.000	0.000	0.000	0.000	0.000
181	A	239	GLY	0	-0.009	-0.025	29.226	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	240	ASP	-1	-0.861	-0.907	29.514	-0.324	-0.324	0.000	0.000	0.000	0.000
183	A	241	ILE	0	0.051	0.017	25.701	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	242	ASN	0	-0.016	0.000	29.205	0.010	0.010	0.000	0.000	0.000	0.000
185	A	243	SER	0	0.003	0.004	31.417	0.023	0.023	0.000	0.000	0.000	0.000
186	A	244	ARG	1	0.811	0.919	33.069	0.256	0.256	0.000	0.000	0.000	0.000
187	A	245	PHE	0	0.064	0.013	32.726	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	246	PHE	0	-0.004	-0.010	27.344	0.013	0.013	0.000	0.000	0.000	0.000
189	A	247	THR	0	0.047	0.009	32.896	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	248	ALA	0	0.040	0.007	30.816	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	249	ASP	-1	-0.857	-0.894	30.097	-0.250	-0.250	0.000	0.000	0.000	0.000
192	A	250	GLY	0	0.009	0.008	29.633	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	251	LYS	1	0.833	0.898	30.495	0.243	0.243	0.000	0.000	0.000	0.000
194	A	252	GLU	-1	-0.749	-0.868	33.903	-0.244	-0.244	0.000	0.000	0.000	0.000
195	A	253	ALA	0	0.032	0.029	36.167	0.013	0.013	0.000	0.000	0.000	0.000
196	A	254	LYS	1	0.927	0.952	38.353	0.168	0.168	0.000	0.000	0.000	0.000
197	A	255	THR	0	-0.033	-0.042	39.521	0.006	0.006	0.000	0.000	0.000	0.000
198	A	256	GLU	-1	-0.842	-0.905	42.638	-0.164	-0.164	0.000	0.000	0.000	0.000
199	A	257	ILE	0	0.119	0.061	39.815	0.000	0.000	0.000	0.000	0.000	0.000
200	A	258	ASN	0	0.003	-0.008	37.184	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	259	THR	0	-0.110	-0.056	40.142	0.002	0.002	0.000	0.000	0.000	0.000
202	A	260	HIS	1	0.820	0.879	43.039	0.163	0.163	0.000	0.000	0.000	0.000
203	A	261	VAL	0	0.047	0.030	37.097	0.003	0.003	0.000	0.000	0.000	0.000
204	A	262	ILE	0	-0.075	-0.036	40.439	0.008	0.008	0.000	0.000	0.000	0.000
205	A	263	GLY	0	0.060	0.005	36.773	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	264	LEU	0	-0.049	0.008	31.593	0.010	0.010	0.000	0.000	0.000	0.000
207	A	265	SER	0	-0.022	-0.039	34.681	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	266	LEU	0	-0.003	-0.019	30.098	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	267	GLU	-1	-0.898	-0.950	31.483	-0.260	-0.260	0.000	0.000	0.000	0.000
210	A	268	GLU	-1	-0.860	-0.907	33.365	-0.223	-0.223	0.000	0.000	0.000	0.000
211	A	269	LEU	0	-0.021	-0.018	27.515	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	270	LYS	1	0.842	0.918	28.040	0.312	0.312	0.000	0.000	0.000	0.000
213	A	271	ASN	0	-0.090	-0.043	29.809	0.015	0.015	0.000	0.000	0.000	0.000
214	A	272	ILE	0	-0.050	-0.009	27.006	0.009	0.009	0.000	0.000	0.000	0.000
215	A	273	PRO	0	-0.064	-0.031	26.490	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	274	THR	0	0.009	0.005	20.744	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	275	VAL	0	-0.037	-0.014	23.720	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	276	VAL	0	0.013	-0.003	18.492	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	277	ALA	0	-0.003	-0.005	19.768	0.059	0.059	0.000	0.000	0.000	0.000
220	A	278	LEU	0	-0.021	-0.006	18.394	-0.091	-0.091	0.000	0.000	0.000	0.000
221	A	279	ALA	0	-0.022	-0.028	18.198	0.097	0.097	0.000	0.000	0.000	0.000
222	A	280	ASN	0	0.021	0.001	17.747	-0.171	-0.171	0.000	0.000	0.000	0.000
223	A	281	GLY	0	0.030	0.019	19.548	0.063	0.063	0.000	0.000	0.000	0.000
224	A	282	LEU	0	0.025	0.000	18.571	0.007	0.007	0.000	0.000	0.000	0.000
225	A	283	GLN	0	0.011	0.003	21.949	0.027	0.027	0.000	0.000	0.000	0.000
226	A	284	LYS	1	0.867	0.937	22.783	0.567	0.567	0.000	0.000	0.000	0.000
227	A	285	LYS	1	0.848	0.937	20.995	0.482	0.482	0.000	0.000	0.000	0.000
228	A	286	GLU	-1	-0.906	-0.955	22.869	-0.324	-0.324	0.000	0.000	0.000	0.000
229	A	287	ALA	0	0.038	0.029	25.997	0.002	0.002	0.000	0.000	0.000	0.000
230	A	288	LEU	0	-0.014	-0.012	18.329	0.002	0.002	0.000	0.000	0.000	0.000
231	A	289	VAL	0	0.009	-0.001	20.994	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	290	ALA	0	0.009	0.015	22.970	0.011	0.011	0.000	0.000	0.000	0.000
233	A	291	ALA	0	0.006	-0.002	24.387	0.016	0.016	0.000	0.000	0.000	0.000
234	A	292	LEU	0	-0.028	-0.005	18.761	0.002	0.002	0.000	0.000	0.000	0.000
235	A	293	ASN	0	-0.004	-0.009	22.683	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	294	ALA	0	-0.029	0.007	24.915	0.027	0.027	0.000	0.000	0.000	0.000
237	A	295	GLY	0	0.024	0.010	24.205	0.024	0.024	0.000	0.000	0.000	0.000
238	A	296	LEU	0	-0.059	-0.032	25.292	0.022	0.022	0.000	0.000	0.000	0.000
239	A	297	ILE	0	-0.058	-0.037	20.259	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	298	ASP	-1	-0.773	-0.857	21.045	-0.493	-0.493	0.000	0.000	0.000	0.000
241	A	299	VAL	0	-0.003	-0.006	15.851	-0.049	-0.049	0.000	0.000	0.000	0.000
242	A	300	ILE	0	-0.012	0.000	14.432	0.062	0.062	0.000	0.000	0.000	0.000
243	A	301	VAL	0	0.003	0.003	13.582	-0.152	-0.152	0.000	0.000	0.000	0.000
244	A	302	ILE	0	0.003	-0.008	12.939	0.194	0.194	0.000	0.000	0.000	0.000
245	A	303	THR	0	0.019	0.004	12.444	-0.218	-0.218	0.000	0.000	0.000	0.000
246	A	304	ASP	-1	-0.725	-0.836	9.031	-1.772	-1.772	0.000	0.000	0.000	0.000
247	A	305	ARG	1	0.873	0.928	10.926	0.949	0.949	0.000	0.000	0.000	0.000
248	A	306	MET	0	-0.057	-0.015	14.362	0.181	0.181	0.000	0.000	0.000	0.000
249	A	307	ALA	0	0.041	0.008	11.287	0.110	0.110	0.000	0.000	0.000	0.000
250	A	308	GLU	-1	-0.905	-0.953	11.864	-0.870	-0.870	0.000	0.000	0.000	0.000
251	A	309	TYR	0	-0.029	-0.008	14.000	0.166	0.166	0.000	0.000	0.000	0.000
252	A	310	ILE	0	-0.001	0.000	15.916	0.118	0.118	0.000	0.000	0.000	0.000
253	A	311	LEU	0	-0.070	-0.016	11.594	0.211	0.211	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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