FMO DATABASE

FMODB ID: G6Y11

Calculation Name: 4NX9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NX9

Chain ID: A

ChEMBL ID:

UniProt ID: O86266

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2869810.187906
FMO2-HF: Nuclear repulsion	2771847.322502
FMO2-HF: Total energy	-97962.865403
FMO2-MP2: Total energy	-98250.894465

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:58:ASN)

Summations of interaction energy for fragment #1(A:58: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.
-4.903	-1.348	0.034	-1.714	-1.875	0.003

Interaction energy analysis for fragmet #1(A:58: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 : -0.003

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	60	LEU	0	0.080	0.039	3.355	-2.018	1.425	0.035	-1.682	-1.796	0.003
4	A	61	ASN	0	0.019	0.021	5.356	-0.659	-0.659	0.000	0.000	0.000	0.000
5	A	62	VAL	0	-0.015	-0.012	6.750	-0.237	-0.237	0.000	0.000	0.000	0.000
6	A	63	ALA	0	0.018	0.028	7.880	-0.084	-0.084	0.000	0.000	0.000	0.000
7	A	64	THR	0	0.030	-0.007	9.392	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	65	LYS	1	0.864	0.945	10.279	-1.564	-1.564	0.000	0.000	0.000	0.000
9	A	66	ASN	0	0.016	-0.002	11.867	0.029	0.029	0.000	0.000	0.000	0.000
10	A	67	ALA	0	0.034	0.021	13.842	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	68	ASN	0	-0.051	-0.033	15.028	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	69	ASP	-1	-0.889	-0.938	17.043	0.377	0.377	0.000	0.000	0.000	0.000
13	A	70	GLY	0	-0.007	0.000	18.257	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	71	ILE	0	-0.019	-0.018	19.360	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	72	SER	0	-0.013	-0.015	21.070	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	73	LEU	0	-0.040	0.003	22.837	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	74	ALA	0	0.021	0.001	24.256	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	75	GLN	0	-0.030	-0.024	25.468	0.005	0.005	0.000	0.000	0.000	0.000
19	A	76	THR	0	-0.051	-0.033	26.810	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	77	ALA	0	0.000	0.005	28.853	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	78	GLU	-1	-0.775	-0.854	30.332	0.062	0.062	0.000	0.000	0.000	0.000
22	A	79	GLY	0	-0.017	-0.011	31.848	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	80	ALA	0	-0.020	0.002	33.622	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	81	LEU	0	0.054	0.015	33.516	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	82	GLN	0	0.014	0.025	36.028	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	83	GLN	0	-0.023	-0.007	37.006	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	84	SER	0	0.050	0.012	39.631	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	85	THR	0	0.015	-0.003	39.603	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	86	ASN	0	-0.066	-0.044	41.602	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	87	ILE	0	-0.029	-0.005	42.900	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	88	LEU	0	0.045	0.016	43.865	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	89	GLN	0	0.029	0.013	46.214	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	90	ARG	1	0.838	0.915	48.553	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	91	MET	0	-0.014	-0.012	48.977	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	92	ARG	1	0.841	0.909	50.116	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	93	ASP	-1	-0.909	-0.952	52.520	0.031	0.031	0.000	0.000	0.000	0.000
37	A	94	LEU	0	-0.056	-0.024	53.709	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	95	SER	0	-0.015	-0.020	54.474	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	96	LEU	0	-0.007	-0.008	55.480	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	97	GLN	0	-0.025	-0.006	58.674	0.000	0.000	0.000	0.000	0.000	0.000
41	A	98	SER	0	-0.034	-0.039	60.123	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	99	ALA	0	0.006	-0.009	60.923	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	100	ASN	0	-0.037	-0.007	62.762	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	101	GLY	0	0.042	0.026	65.273	0.000	0.000	0.000	0.000	0.000	0.000
45	A	102	SER	0	-0.031	-0.023	68.856	0.000	0.000	0.000	0.000	0.000	0.000
46	A	103	ASN	0	-0.063	-0.006	64.455	0.001	0.001	0.000	0.000	0.000	0.000
47	A	104	SER	0	-0.008	-0.045	68.713	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	105	ASP	-1	-0.793	-0.911	67.579	0.013	0.013	0.000	0.000	0.000	0.000
49	A	106	SER	0	-0.018	0.005	66.817	0.001	0.001	0.000	0.000	0.000	0.000
50	A	107	GLU	-1	-0.854	-0.889	65.693	0.023	0.023	0.000	0.000	0.000	0.000
51	A	108	ARG	1	0.802	0.905	63.299	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	109	THR	0	-0.041	-0.041	62.081	0.000	0.000	0.000	0.000	0.000	0.000
53	A	110	ALA	0	-0.033	-0.013	61.632	0.001	0.001	0.000	0.000	0.000	0.000
54	A	111	LEU	0	0.023	0.012	59.309	0.002	0.002	0.000	0.000	0.000	0.000
55	A	112	ASN	0	-0.011	-0.025	57.638	0.001	0.001	0.000	0.000	0.000	0.000
56	A	113	GLY	0	0.009	0.012	56.958	0.000	0.000	0.000	0.000	0.000	0.000
57	A	114	GLU	-1	-0.837	-0.912	55.019	0.040	0.040	0.000	0.000	0.000	0.000
58	A	115	VAL	0	0.022	0.010	52.767	0.002	0.002	0.000	0.000	0.000	0.000
59	A	116	LYS	1	0.916	0.951	52.040	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	117	GLN	0	-0.109	-0.059	52.119	0.004	0.004	0.000	0.000	0.000	0.000
61	A	118	LEU	0	0.027	0.013	48.762	0.003	0.003	0.000	0.000	0.000	0.000
62	A	119	GLN	0	0.017	0.001	47.495	0.003	0.003	0.000	0.000	0.000	0.000
63	A	120	LYS	1	0.901	0.944	46.620	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	121	GLU	-1	-0.852	-0.885	44.242	0.070	0.070	0.000	0.000	0.000	0.000
65	A	122	LEU	0	0.019	0.005	42.707	0.005	0.005	0.000	0.000	0.000	0.000
66	A	123	ASP	-1	-0.774	-0.887	41.578	0.028	0.028	0.000	0.000	0.000	0.000
67	A	124	ARG	1	0.785	0.878	39.322	-0.076	-0.076	0.000	0.000	0.000	0.000
68	A	125	ILE	0	-0.025	0.017	37.424	0.006	0.006	0.000	0.000	0.000	0.000
69	A	126	SER	0	0.036	0.028	37.205	0.006	0.006	0.000	0.000	0.000	0.000
70	A	127	ASN	0	-0.024	-0.010	36.778	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	128	THR	0	-0.070	-0.061	36.374	0.006	0.006	0.000	0.000	0.000	0.000
72	A	129	THR	0	-0.005	-0.013	31.949	0.015	0.015	0.000	0.000	0.000	0.000
73	A	130	THR	0	-0.041	-0.026	30.444	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	131	PHE	0	0.020	0.010	21.677	0.008	0.008	0.000	0.000	0.000	0.000
75	A	132	GLY	0	-0.007	-0.007	24.396	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	133	GLY	0	-0.016	-0.006	25.325	0.003	0.003	0.000	0.000	0.000	0.000
77	A	134	ARG	1	0.913	0.960	23.995	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	135	LYS	1	0.871	0.927	28.552	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	136	LEU	0	-0.039	-0.032	27.451	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	137	LEU	0	0.029	0.017	31.059	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	138	ASP	-1	-0.741	-0.834	34.635	0.023	0.023	0.000	0.000	0.000	0.000
82	A	139	GLY	0	0.049	0.029	34.770	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	140	SER	0	-0.148	-0.096	32.778	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	141	PHE	0	-0.068	-0.029	25.201	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	142	GLY	0	0.066	0.031	28.327	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	143	VAL	0	-0.020	-0.024	24.461	0.000	0.000	0.000	0.000	0.000	0.000
87	A	144	ALA	0	-0.021	0.025	22.196	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	145	SER	0	-0.019	-0.035	18.902	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	146	PHE	0	-0.005	0.002	16.258	0.010	0.010	0.000	0.000	0.000	0.000
90	A	147	GLN	0	-0.025	-0.026	9.576	0.065	0.065	0.000	0.000	0.000	0.000
91	A	148	VAL	0	-0.005	-0.015	11.691	0.123	0.123	0.000	0.000	0.000	0.000
92	A	149	GLY	0	0.082	0.045	9.007	0.148	0.148	0.000	0.000	0.000	0.000
93	A	150	SER	0	-0.077	-0.037	4.436	0.314	0.426	-0.001	-0.032	-0.079	0.000
94	A	151	ALA	0	-0.004	0.006	6.242	-0.596	-0.596	0.000	0.000	0.000	0.000
95	A	152	ALA	0	-0.002	-0.010	8.597	0.410	0.410	0.000	0.000	0.000	0.000
96	A	153	ASN	0	-0.020	-0.020	10.893	0.124	0.124	0.000	0.000	0.000	0.000
97	A	154	GLU	-1	-0.854	-0.910	9.342	-1.512	-1.512	0.000	0.000	0.000	0.000
98	A	155	ILE	0	-0.036	-0.017	13.377	0.077	0.077	0.000	0.000	0.000	0.000
99	A	156	ILE	0	0.011	0.024	16.321	0.003	0.003	0.000	0.000	0.000	0.000
100	A	157	SER	0	0.015	-0.006	18.475	0.012	0.012	0.000	0.000	0.000	0.000
101	A	158	VAL	0	-0.010	-0.002	21.759	0.011	0.011	0.000	0.000	0.000	0.000
102	A	159	GLY	0	0.009	0.011	24.456	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	160	ILE	0	-0.063	-0.037	27.573	0.012	0.012	0.000	0.000	0.000	0.000
104	A	161	ASP	-1	-0.854	-0.916	30.731	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	162	GLU	-1	-0.896	-0.925	34.229	0.008	0.008	0.000	0.000	0.000	0.000
106	A	163	MET	0	-0.069	-0.012	35.844	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	164	SER	0	-0.029	-0.037	38.615	0.008	0.008	0.000	0.000	0.000	0.000
108	A	165	ALA	0	-0.019	-0.026	41.591	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	166	GLU	-1	-0.968	-0.989	44.265	0.003	0.003	0.000	0.000	0.000	0.000
110	A	167	SER	0	-0.025	-0.036	39.893	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	168	LEU	0	0.002	0.021	40.639	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	169	ASN	0	-0.047	-0.031	43.858	0.000	0.000	0.000	0.000	0.000	0.000
113	A	170	GLY	0	0.046	0.031	46.727	0.000	0.000	0.000	0.000	0.000	0.000
114	A	171	THR	0	-0.004	-0.005	49.192	0.001	0.001	0.000	0.000	0.000	0.000
115	A	172	TYR	0	-0.099	-0.067	51.362	0.001	0.001	0.000	0.000	0.000	0.000
116	A	173	PHE	0	0.056	0.034	54.143	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	174	LYS	1	0.877	0.938	58.265	0.009	0.009	0.000	0.000	0.000	0.000
118	A	175	ALA	0	0.041	0.028	61.464	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	176	ASP	-1	-0.834	-0.940	65.096	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	177	GLY	0	-0.002	0.010	68.474	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	178	GLY	0	-0.028	-0.011	72.019	0.000	0.000	0.000	0.000	0.000	0.000
122	A	179	GLY	0	-0.049	-0.033	74.149	0.000	0.000	0.000	0.000	0.000	0.000
123	A	180	ALA	0	-0.002	0.006	76.190	0.000	0.000	0.000	0.000	0.000	0.000
124	A	181	VAL	0	-0.038	-0.004	77.294	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	182	THR	0	-0.030	-0.046	79.902	0.000	0.000	0.000	0.000	0.000	0.000
126	A	183	ALA	0	0.006	-0.018	83.686	0.000	0.000	0.000	0.000	0.000	0.000
127	A	184	ALA	0	-0.012	0.009	84.913	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	185	THR	0	-0.020	-0.018	86.857	0.000	0.000	0.000	0.000	0.000	0.000
129	A	186	ALA	0	-0.023	-0.006	89.679	0.000	0.000	0.000	0.000	0.000	0.000
130	A	187	SER	0	-0.040	-0.019	88.997	0.000	0.000	0.000	0.000	0.000	0.000
131	A	188	GLY	0	0.012	-0.004	87.655	0.000	0.000	0.000	0.000	0.000	0.000
132	A	189	THR	0	-0.049	-0.045	81.817	0.000	0.000	0.000	0.000	0.000	0.000
133	A	190	VAL	0	-0.031	-0.002	79.270	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	191	ASP	-1	-0.792	-0.861	78.444	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	192	ILE	0	-0.009	-0.016	72.600	0.000	0.000	0.000	0.000	0.000	0.000
136	A	193	ALA	0	0.008	0.021	72.627	0.000	0.000	0.000	0.000	0.000	0.000
137	A	194	ILE	0	0.011	-0.005	66.541	0.000	0.000	0.000	0.000	0.000	0.000
138	A	195	ASP	-1	-0.907	-0.962	66.350	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	196	ILE	0	-0.008	-0.001	61.986	0.000	0.000	0.000	0.000	0.000	0.000
140	A	197	THR	0	0.023	-0.005	59.311	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	198	GLY	0	-0.016	-0.001	59.961	0.000	0.000	0.000	0.000	0.000	0.000
142	A	199	GLY	0	-0.022	-0.003	61.036	0.000	0.000	0.000	0.000	0.000	0.000
143	A	200	SER	0	-0.064	-0.047	63.598	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	201	ALA	0	0.016	0.015	67.005	0.001	0.001	0.000	0.000	0.000	0.000
145	A	202	VAL	0	0.000	0.015	66.728	0.001	0.001	0.000	0.000	0.000	0.000
146	A	203	ASN	0	-0.027	-0.024	69.646	0.000	0.000	0.000	0.000	0.000	0.000
147	A	204	VAL	0	-0.003	0.005	71.779	0.001	0.001	0.000	0.000	0.000	0.000
148	A	205	LYS	1	0.860	0.896	74.658	0.005	0.005	0.000	0.000	0.000	0.000
149	A	206	VAL	0	0.044	0.022	77.583	0.001	0.001	0.000	0.000	0.000	0.000
150	A	207	ASP	-1	-0.898	-0.919	79.716	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	208	MET	0	-0.020	0.012	80.491	0.001	0.001	0.000	0.000	0.000	0.000
152	A	209	LYS	1	0.835	0.878	84.402	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	210	GLY	0	-0.010	0.013	88.133	0.000	0.000	0.000	0.000	0.000	0.000
154	A	211	ASN	0	-0.055	-0.036	88.056	0.000	0.000	0.000	0.000	0.000	0.000
155	A	212	GLU	-1	-0.755	-0.834	83.813	0.002	0.002	0.000	0.000	0.000	0.000
156	A	213	THR	0	-0.001	-0.035	83.280	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	214	ALA	0	0.038	0.022	82.027	0.000	0.000	0.000	0.000	0.000	0.000
158	A	215	GLU	-1	-0.823	-0.902	78.991	0.001	0.001	0.000	0.000	0.000	0.000
159	A	216	GLN	0	-0.031	-0.006	78.676	0.000	0.000	0.000	0.000	0.000	0.000
160	A	217	ALA	0	0.017	0.003	80.040	0.000	0.000	0.000	0.000	0.000	0.000
161	A	218	ALA	0	0.027	0.010	76.212	0.000	0.000	0.000	0.000	0.000	0.000
162	A	219	ALA	0	0.016	0.004	75.209	0.000	0.000	0.000	0.000	0.000	0.000
163	A	220	LYS	1	0.834	0.894	75.265	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	221	ILE	0	0.021	0.009	74.554	0.000	0.000	0.000	0.000	0.000	0.000
165	A	222	ALA	0	0.009	0.000	71.435	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	223	ALA	0	-0.031	-0.005	71.134	0.000	0.000	0.000	0.000	0.000	0.000
167	A	224	ALA	0	0.062	0.030	71.616	0.000	0.000	0.000	0.000	0.000	0.000
168	A	225	VAL	0	-0.023	-0.015	68.029	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	226	ASN	0	-0.039	-0.025	66.880	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	227	ASP	-1	-0.895	-0.948	67.192	0.004	0.004	0.000	0.000	0.000	0.000
171	A	228	ALA	0	-0.037	-0.009	67.921	0.000	0.000	0.000	0.000	0.000	0.000
172	A	229	ASN	0	-0.068	-0.046	63.874	0.000	0.000	0.000	0.000	0.000	0.000
173	A	230	VAL	0	-0.030	-0.002	62.731	0.000	0.000	0.000	0.000	0.000	0.000
174	A	231	GLY	0	-0.044	-0.020	59.838	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	232	ILE	0	-0.028	-0.018	60.058	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	233	GLY	0	0.030	0.026	62.842	0.001	0.001	0.000	0.000	0.000	0.000
177	A	234	ALA	0	-0.031	-0.031	64.642	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	235	PHE	0	0.005	-0.007	63.165	0.002	0.002	0.000	0.000	0.000	0.000
179	A	236	THR	0	-0.002	0.006	68.777	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	237	ASP	-1	-0.935	-0.962	71.083	0.002	0.002	0.000	0.000	0.000	0.000
181	A	238	GLY	0	0.018	0.002	73.039	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	239	ALA	0	0.004	0.000	76.805	0.000	0.000	0.000	0.000	0.000	0.000
183	A	240	GLN	0	0.008	0.015	72.957	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	241	ILE	0	-0.005	-0.001	70.694	0.001	0.001	0.000	0.000	0.000	0.000
185	A	242	SER	0	-0.060	-0.011	67.112	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	243	TYR	0	-0.014	-0.037	65.598	0.001	0.001	0.000	0.000	0.000	0.000
187	A	244	VAL	0	-0.026	-0.009	59.504	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	245	SER	0	0.007	0.005	59.172	0.001	0.001	0.000	0.000	0.000	0.000
189	A	246	LYS	1	0.914	0.966	54.619	0.012	0.012	0.000	0.000	0.000	0.000
190	A	247	ALA	0	0.066	0.038	52.544	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	248	SER	0	-0.013	-0.026	53.824	0.003	0.003	0.000	0.000	0.000	0.000
192	A	249	ALA	0	-0.035	-0.027	51.715	0.001	0.001	0.000	0.000	0.000	0.000
193	A	250	ASP	-1	-0.832	-0.877	49.469	-0.033	-0.033	0.000	0.000	0.000	0.000
194	A	251	GLY	0	0.004	0.001	49.370	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	252	THR	0	-0.077	-0.058	50.453	0.001	0.001	0.000	0.000	0.000	0.000
196	A	253	THR	0	0.007	-0.004	52.549	0.000	0.000	0.000	0.000	0.000	0.000
197	A	254	SER	0	0.036	0.013	55.812	0.002	0.002	0.000	0.000	0.000	0.000
198	A	255	ALA	0	-0.050	-0.020	57.498	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	256	VAL	0	-0.012	0.002	59.005	0.000	0.000	0.000	0.000	0.000	0.000
200	A	257	SER	0	0.001	0.003	62.193	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	258	GLY	0	-0.015	-0.011	63.809	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	259	VAL	0	-0.013	0.002	67.301	0.001	0.001	0.000	0.000	0.000	0.000
203	A	260	ALA	0	-0.008	0.003	70.096	0.000	0.000	0.000	0.000	0.000	0.000
204	A	261	ILE	0	0.030	0.018	73.714	0.001	0.001	0.000	0.000	0.000	0.000
205	A	262	THR	0	-0.032	-0.032	76.905	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	263	ASP	-1	-0.743	-0.827	80.451	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	264	THR	0	-0.045	-0.059	82.211	0.000	0.000	0.000	0.000	0.000	0.000
208	A	265	GLY	0	-0.028	-0.008	84.824	0.000	0.000	0.000	0.000	0.000	0.000
209	A	266	SER	0	-0.083	-0.043	87.101	0.000	0.000	0.000	0.000	0.000	0.000
210	A	267	THR	0	-0.025	-0.032	85.212	0.000	0.000	0.000	0.000	0.000	0.000
211	A	268	GLY	0	0.021	0.007	86.861	0.001	0.001	0.000	0.000	0.000	0.000
212	A	269	ALA	0	-0.007	0.017	81.809	0.000	0.000	0.000	0.000	0.000	0.000
213	A	270	GLY	0	0.008	0.009	82.083	0.000	0.000	0.000	0.000	0.000	0.000
214	A	271	THR	0	-0.020	-0.035	78.956	0.000	0.000	0.000	0.000	0.000	0.000
215	A	272	ALA	0	0.011	0.004	77.368	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	273	ALA	0	0.040	0.038	74.773	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	274	GLY	0	0.011	0.024	72.851	0.000	0.000	0.000	0.000	0.000	0.000
218	A	275	THR	0	-0.039	-0.036	67.796	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	276	THR	0	0.004	-0.005	68.924	0.000	0.000	0.000	0.000	0.000	0.000
220	A	277	THR	0	-0.013	-0.004	64.457	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	278	PHE	0	0.001	0.007	61.451	0.001	0.001	0.000	0.000	0.000	0.000
222	A	279	THR	0	-0.036	-0.008	60.302	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	280	GLU	-1	-0.852	-0.915	52.219	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	281	ALA	0	-0.056	-0.031	55.800	0.001	0.001	0.000	0.000	0.000	0.000
225	A	282	ASN	0	-0.005	-0.018	48.387	0.002	0.002	0.000	0.000	0.000	0.000
226	A	283	ASP	-1	-0.849	-0.887	51.736	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	284	THR	0	0.079	0.027	47.543	0.000	0.000	0.000	0.000	0.000	0.000
228	A	285	VAL	0	0.032	-0.001	46.266	0.002	0.002	0.000	0.000	0.000	0.000
229	A	286	ALA	0	0.001	0.001	48.255	0.003	0.003	0.000	0.000	0.000	0.000
230	A	287	LYS	1	0.801	0.897	50.009	0.008	0.008	0.000	0.000	0.000	0.000
231	A	288	ILE	0	-0.035	0.008	50.942	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	289	ASP	-1	-0.786	-0.850	54.173	0.017	0.017	0.000	0.000	0.000	0.000
233	A	290	ILE	0	-0.017	-0.008	56.586	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	291	SER	0	-0.044	-0.033	59.445	0.001	0.001	0.000	0.000	0.000	0.000
235	A	292	THR	0	0.021	0.011	62.621	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	293	ALA	0	0.061	0.025	62.747	0.000	0.000	0.000	0.000	0.000	0.000
237	A	294	LYS	1	0.909	0.960	62.701	0.003	0.003	0.000	0.000	0.000	0.000
238	A	295	GLY	0	0.004	0.022	59.845	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	296	ALA	0	-0.003	-0.011	58.418	0.000	0.000	0.000	0.000	0.000	0.000
240	A	297	GLN	0	0.050	0.006	57.934	0.001	0.001	0.000	0.000	0.000	0.000
241	A	298	SER	0	-0.038	-0.029	57.145	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	299	ALA	0	0.008	0.005	54.247	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	300	VAL	0	-0.012	-0.004	52.865	0.001	0.001	0.000	0.000	0.000	0.000
244	A	301	LEU	0	0.005	0.008	52.171	0.000	0.000	0.000	0.000	0.000	0.000
245	A	302	VAL	0	-0.018	-0.005	49.601	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	303	ILE	0	0.018	0.003	48.386	0.000	0.000	0.000	0.000	0.000	0.000
247	A	304	ASP	-1	-0.790	-0.862	47.372	0.011	0.011	0.000	0.000	0.000	0.000
248	A	305	GLU	-1	-0.878	-0.915	46.276	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	306	ALA	0	0.023	0.020	44.237	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	307	ILE	0	-0.009	-0.015	42.747	0.002	0.002	0.000	0.000	0.000	0.000
251	A	308	LYS	1	0.807	0.889	41.692	0.009	0.009	0.000	0.000	0.000	0.000
252	A	309	GLN	0	-0.019	-0.012	40.170	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	310	ILE	0	0.021	0.011	37.679	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	311	ASP	-1	-0.848	-0.933	36.895	0.030	0.030	0.000	0.000	0.000	0.000
255	A	312	ALA	0	-0.044	-0.012	36.247	0.000	0.000	0.000	0.000	0.000	0.000
256	A	313	GLN	0	0.013	0.006	30.858	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	314	ARG	1	0.785	0.838	32.216	-0.049	-0.049	0.000	0.000	0.000	0.000
258	A	315	ALA	0	-0.015	0.004	31.940	0.006	0.006	0.000	0.000	0.000	0.000
259	A	316	ASP	-1	-0.827	-0.905	28.345	-0.052	-0.052	0.000	0.000	0.000	0.000
260	A	317	LEU	0	0.003	0.010	27.612	0.000	0.000	0.000	0.000	0.000	0.000
261	A	318	GLY	0	0.030	0.026	27.346	0.018	0.018	0.000	0.000	0.000	0.000
262	A	319	ALA	0	-0.027	-0.014	26.944	0.009	0.009	0.000	0.000	0.000	0.000
263	A	320	VAL	0	-0.035	-0.028	22.416	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	321	GLN	0	0.003	0.004	22.128	0.023	0.023	0.000	0.000	0.000	0.000
265	A	322	ASN	0	0.045	0.024	21.611	0.017	0.017	0.000	0.000	0.000	0.000
266	A	323	ARG	1	0.824	0.913	20.554	0.067	0.067	0.000	0.000	0.000	0.000
267	A	324	PHE	0	0.029	0.025	17.001	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	325	ASP	-1	-0.851	-0.929	16.976	0.224	0.224	0.000	0.000	0.000	0.000
269	A	326	ASN	0	-0.089	-0.060	17.671	0.034	0.034	0.000	0.000	0.000	0.000
270	A	327	THR	0	-0.016	-0.010	12.877	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	328	ILE	0	0.012	0.002	13.004	0.051	0.051	0.000	0.000	0.000	0.000
272	A	329	ASN	0	-0.015	-0.007	13.477	0.175	0.175	0.000	0.000	0.000	0.000
273	A	330	ASN	0	-0.004	-0.010	12.719	0.089	0.089	0.000	0.000	0.000	0.000
274	A	331	LEU	0	-0.026	-0.011	7.977	0.012	0.012	0.000	0.000	0.000	0.000
275	A	332	LYS	1	0.837	0.919	8.909	-0.126	-0.126	0.000	0.000	0.000	0.000
276	A	333	ASN	0	-0.049	-0.021	11.456	0.162	0.162	0.000	0.000	0.000	0.000
277	A	334	ILE	0	-0.046	0.000	5.756	-0.132	-0.132	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:ASN)