FMO DATABASE

FMODB ID: V5KM1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2861428.775837
FMO2-HF: Nuclear repulsion	2763467.416573
FMO2-HF: Total energy	-97961.359265
FMO2-MP2: Total energy	-98249.342178

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.
-4.189	-0.523	0.007	-1.761	-1.912	0.001

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 : 0.005 / q_NPA : -0.011

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	0.063	0.041	3.351	-2.295	1.214	0.008	-1.705	-1.812	0.001
4	A	61	ASN	0	-0.002	0.003	5.253	-0.705	-0.705	0.000	0.000	0.000	0.000
5	A	62	VAL	0	0.015	-0.005	6.724	-0.174	-0.174	0.000	0.000	0.000	0.000
6	A	63	ALA	0	0.021	0.034	7.672	0.013	0.013	0.000	0.000	0.000	0.000
7	A	64	THR	0	0.032	-0.009	9.192	0.014	0.014	0.000	0.000	0.000	0.000
8	A	65	LYS	1	0.888	0.954	10.347	-0.723	-0.723	0.000	0.000	0.000	0.000
9	A	66	ASN	0	0.003	-0.007	11.897	0.059	0.059	0.000	0.000	0.000	0.000
10	A	67	ALA	0	0.024	0.013	13.602	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	68	ASN	0	-0.024	-0.020	14.833	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	69	ASP	-1	-0.903	-0.945	16.903	0.122	0.122	0.000	0.000	0.000	0.000
13	A	70	GLY	0	-0.025	-0.013	18.218	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	71	ILE	0	0.000	-0.004	19.239	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	72	SER	0	0.012	0.003	21.250	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	73	LEU	0	-0.032	0.018	22.795	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	74	ALA	0	0.019	0.001	24.209	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	75	GLN	0	-0.019	-0.012	25.580	0.006	0.006	0.000	0.000	0.000	0.000
19	A	76	THR	0	-0.059	-0.034	26.790	0.003	0.003	0.000	0.000	0.000	0.000
20	A	77	ALA	0	0.005	-0.001	28.795	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	78	GLU	-1	-0.787	-0.867	30.202	0.031	0.031	0.000	0.000	0.000	0.000
22	A	79	GLY	0	-0.016	-0.011	31.776	0.001	0.001	0.000	0.000	0.000	0.000
23	A	80	ALA	0	-0.005	-0.003	33.434	0.000	0.000	0.000	0.000	0.000	0.000
24	A	81	LEU	0	0.052	0.017	33.673	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	82	GLN	0	0.004	0.014	36.123	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	83	GLN	0	-0.034	-0.029	37.983	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	84	SER	0	0.026	0.007	39.009	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	85	THR	0	0.017	0.007	39.733	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	86	ASN	0	-0.041	-0.027	41.641	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	87	ILE	0	-0.012	0.007	42.998	0.000	0.000	0.000	0.000	0.000	0.000
31	A	88	LEU	0	0.030	0.013	43.710	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	89	GLN	0	0.032	0.011	45.033	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	90	ARG	1	0.930	0.987	48.520	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	91	MET	0	0.011	-0.005	49.318	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	92	ARG	1	0.863	0.939	50.248	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	93	ASP	-1	-0.892	-0.950	52.602	0.014	0.014	0.000	0.000	0.000	0.000
37	A	94	LEU	0	-0.059	-0.032	53.844	0.000	0.000	0.000	0.000	0.000	0.000
38	A	95	SER	0	0.003	-0.011	54.764	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	96	LEU	0	-0.021	-0.012	55.638	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	97	GLN	0	-0.013	0.000	58.728	0.001	0.001	0.000	0.000	0.000	0.000
41	A	98	SER	0	-0.023	-0.020	60.308	0.000	0.000	0.000	0.000	0.000	0.000
42	A	99	ALA	0	0.012	0.019	61.134	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	100	ASN	0	-0.025	-0.001	62.913	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	101	GLY	0	0.019	-0.009	65.543	0.000	0.000	0.000	0.000	0.000	0.000
45	A	102	SER	0	-0.026	-0.013	68.866	0.000	0.000	0.000	0.000	0.000	0.000
46	A	103	ASN	0	-0.121	-0.027	64.584	0.002	0.002	0.000	0.000	0.000	0.000
47	A	104	SER	0	-0.020	-0.023	68.612	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	105	ASP	-1	-0.850	-0.952	68.194	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	106	SER	0	-0.031	-0.029	67.133	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	107	GLU	-1	-0.837	-0.902	66.050	0.006	0.006	0.000	0.000	0.000	0.000
51	A	108	ARG	1	0.897	0.944	63.460	0.004	0.004	0.000	0.000	0.000	0.000
52	A	109	THR	0	-0.050	-0.017	62.348	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	110	ALA	0	-0.026	-0.019	61.825	0.000	0.000	0.000	0.000	0.000	0.000
54	A	111	LEU	0	0.025	0.020	59.541	0.001	0.001	0.000	0.000	0.000	0.000
55	A	112	ASN	0	0.050	0.022	57.885	0.000	0.000	0.000	0.000	0.000	0.000
56	A	113	GLY	0	-0.048	-0.017	57.008	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	114	GLU	-1	-0.926	-0.968	55.379	0.012	0.012	0.000	0.000	0.000	0.000
58	A	115	VAL	0	0.033	0.013	52.800	0.001	0.001	0.000	0.000	0.000	0.000
59	A	116	LYS	1	0.977	0.987	52.202	0.009	0.009	0.000	0.000	0.000	0.000
60	A	117	GLN	0	-0.123	-0.070	51.695	0.000	0.000	0.000	0.000	0.000	0.000
61	A	118	LEU	0	0.023	0.018	48.840	0.001	0.001	0.000	0.000	0.000	0.000
62	A	119	GLN	0	0.011	-0.007	47.543	0.001	0.001	0.000	0.000	0.000	0.000
63	A	120	LYS	1	0.927	0.961	46.880	0.000	0.000	0.000	0.000	0.000	0.000
64	A	121	GLU	-1	-0.859	-0.891	44.361	0.016	0.016	0.000	0.000	0.000	0.000
65	A	122	LEU	0	-0.007	-0.005	42.865	0.001	0.001	0.000	0.000	0.000	0.000
66	A	123	ASP	-1	-0.785	-0.904	41.896	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	124	ARG	1	0.792	0.886	40.104	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	125	ILE	0	-0.031	-0.013	37.408	0.000	0.000	0.000	0.000	0.000	0.000
69	A	126	SER	0	0.063	0.057	37.288	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	127	ASN	0	-0.019	-0.002	36.926	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	128	THR	0	-0.133	-0.080	36.555	0.001	0.001	0.000	0.000	0.000	0.000
72	A	129	THR	0	-0.006	-0.026	32.029	0.010	0.010	0.000	0.000	0.000	0.000
73	A	130	THR	0	-0.053	-0.028	30.310	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	131	PHE	0	0.056	0.023	21.737	0.013	0.013	0.000	0.000	0.000	0.000
75	A	132	GLY	0	-0.002	0.002	24.619	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	133	GLY	0	-0.026	-0.015	25.312	0.006	0.006	0.000	0.000	0.000	0.000
77	A	134	ARG	1	0.918	0.952	23.279	0.166	0.166	0.000	0.000	0.000	0.000
78	A	135	LYS	1	0.966	0.995	28.190	0.060	0.060	0.000	0.000	0.000	0.000
79	A	136	LEU	0	-0.036	-0.032	27.487	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	137	LEU	0	0.022	0.006	30.994	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	138	ASP	-1	-0.771	-0.862	34.342	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	139	GLY	0	0.046	0.040	34.879	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	140	SER	0	-0.165	-0.103	32.846	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	141	PHE	0	-0.062	-0.022	25.090	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	142	GLY	0	0.040	0.025	28.295	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	143	VAL	0	0.017	-0.013	24.603	0.012	0.012	0.000	0.000	0.000	0.000
87	A	144	ALA	0	-0.010	0.024	22.188	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	145	SER	0	-0.011	-0.020	18.745	0.006	0.006	0.000	0.000	0.000	0.000
89	A	146	PHE	0	-0.013	0.002	16.681	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	147	GLN	0	-0.015	-0.018	9.841	0.167	0.167	0.000	0.000	0.000	0.000
91	A	148	VAL	0	-0.010	-0.016	11.924	0.045	0.045	0.000	0.000	0.000	0.000
92	A	149	GLY	0	0.061	0.035	9.017	0.247	0.247	0.000	0.000	0.000	0.000
93	A	150	SER	0	-0.072	-0.037	3.954	0.110	0.267	-0.001	-0.056	-0.100	0.000
94	A	151	ALA	0	0.000	0.023	5.870	-1.217	-1.217	0.000	0.000	0.000	0.000
95	A	152	ALA	0	0.004	-0.019	8.376	0.423	0.423	0.000	0.000	0.000	0.000
96	A	153	ASN	0	-0.048	-0.020	10.862	0.170	0.170	0.000	0.000	0.000	0.000
97	A	154	GLU	-1	-0.851	-0.920	9.451	-1.363	-1.363	0.000	0.000	0.000	0.000
98	A	155	ILE	0	-0.012	-0.013	13.409	0.044	0.044	0.000	0.000	0.000	0.000
99	A	156	ILE	0	-0.023	0.004	16.320	0.041	0.041	0.000	0.000	0.000	0.000
100	A	157	SER	0	-0.006	-0.011	18.661	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	158	VAL	0	-0.011	-0.011	21.924	0.029	0.029	0.000	0.000	0.000	0.000
102	A	159	GLY	0	-0.004	-0.002	24.373	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	160	ILE	0	-0.066	-0.035	27.828	0.020	0.020	0.000	0.000	0.000	0.000
104	A	161	ASP	-1	-0.855	-0.916	30.595	-0.120	-0.120	0.000	0.000	0.000	0.000
105	A	162	GLU	-1	-0.890	-0.919	34.075	-0.059	-0.059	0.000	0.000	0.000	0.000
106	A	163	MET	0	-0.083	-0.038	35.847	0.006	0.006	0.000	0.000	0.000	0.000
107	A	164	SER	0	-0.015	-0.039	38.543	0.009	0.009	0.000	0.000	0.000	0.000
108	A	165	ALA	0	-0.019	-0.020	41.639	0.000	0.000	0.000	0.000	0.000	0.000
109	A	166	GLU	-1	-0.940	-0.980	44.143	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	167	SER	0	-0.023	-0.001	39.936	0.000	0.000	0.000	0.000	0.000	0.000
111	A	168	LEU	0	0.000	0.018	40.938	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	169	ASN	0	-0.027	-0.018	43.965	0.002	0.002	0.000	0.000	0.000	0.000
113	A	170	GLY	0	0.032	0.026	46.686	0.001	0.001	0.000	0.000	0.000	0.000
114	A	171	THR	0	0.037	0.020	49.333	0.000	0.000	0.000	0.000	0.000	0.000
115	A	172	TYR	0	-0.129	-0.080	51.660	0.003	0.003	0.000	0.000	0.000	0.000
116	A	173	PHE	0	0.049	0.034	54.372	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	174	LYS	1	0.945	0.969	58.444	0.033	0.033	0.000	0.000	0.000	0.000
118	A	175	ALA	0	0.027	0.018	61.658	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	176	ASP	-1	-0.903	-0.953	65.241	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	177	GLY	0	-0.028	-0.019	68.663	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	178	GLY	0	-0.020	-0.011	72.041	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	179	GLY	0	-0.034	-0.023	74.119	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	180	ALA	0	-0.040	-0.014	76.505	0.001	0.001	0.000	0.000	0.000	0.000
124	A	181	VAL	0	-0.014	0.002	77.159	0.000	0.000	0.000	0.000	0.000	0.000
125	A	182	THR	0	-0.028	-0.050	79.812	0.000	0.000	0.000	0.000	0.000	0.000
126	A	183	ALA	0	-0.013	-0.023	83.612	0.000	0.000	0.000	0.000	0.000	0.000
127	A	184	ALA	0	-0.010	0.010	85.126	0.000	0.000	0.000	0.000	0.000	0.000
128	A	185	THR	0	-0.055	-0.031	86.953	0.001	0.001	0.000	0.000	0.000	0.000
129	A	186	ALA	0	0.008	0.010	89.797	0.001	0.001	0.000	0.000	0.000	0.000
130	A	187	SER	0	-0.047	-0.026	89.025	0.000	0.000	0.000	0.000	0.000	0.000
131	A	188	GLY	0	0.022	0.007	87.747	0.000	0.000	0.000	0.000	0.000	0.000
132	A	189	THR	0	-0.030	-0.017	82.032	0.000	0.000	0.000	0.000	0.000	0.000
133	A	190	VAL	0	-0.027	0.001	79.035	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	191	ASP	-1	-0.841	-0.897	78.454	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	192	ILE	0	-0.003	-0.009	72.651	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	193	ALA	0	-0.006	0.008	72.878	0.001	0.001	0.000	0.000	0.000	0.000
137	A	194	ILE	0	0.000	-0.012	66.565	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	195	ASP	-1	-0.910	-0.959	66.766	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	196	ILE	0	-0.004	0.005	62.173	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	197	THR	0	0.047	0.007	59.047	0.000	0.000	0.000	0.000	0.000	0.000
141	A	198	GLY	0	-0.033	-0.013	59.939	0.000	0.000	0.000	0.000	0.000	0.000
142	A	199	GLY	0	-0.036	-0.011	60.979	0.001	0.001	0.000	0.000	0.000	0.000
143	A	200	SER	0	-0.043	-0.021	63.861	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	201	ALA	0	0.032	0.015	66.997	0.000	0.000	0.000	0.000	0.000	0.000
145	A	202	VAL	0	-0.005	-0.003	66.829	0.001	0.001	0.000	0.000	0.000	0.000
146	A	203	ASN	0	-0.059	-0.029	69.867	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	204	VAL	0	0.016	0.015	71.704	0.001	0.001	0.000	0.000	0.000	0.000
148	A	205	LYS	1	0.943	0.965	74.637	0.008	0.008	0.000	0.000	0.000	0.000
149	A	206	VAL	0	0.024	0.019	77.567	0.001	0.001	0.000	0.000	0.000	0.000
150	A	207	ASP	-1	-0.928	-0.954	79.774	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	208	MET	0	-0.074	-0.023	80.677	0.001	0.001	0.000	0.000	0.000	0.000
152	A	209	LYS	1	0.905	0.913	85.131	0.003	0.003	0.000	0.000	0.000	0.000
153	A	210	GLY	0	-0.020	0.001	87.833	0.000	0.000	0.000	0.000	0.000	0.000
154	A	211	ASN	0	-0.057	-0.032	88.279	0.000	0.000	0.000	0.000	0.000	0.000
155	A	212	GLU	-1	-0.713	-0.818	83.564	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	213	THR	0	0.040	0.000	83.525	0.000	0.000	0.000	0.000	0.000	0.000
157	A	214	ALA	0	0.057	0.028	81.781	0.000	0.000	0.000	0.000	0.000	0.000
158	A	215	GLU	-1	-0.903	-0.958	79.240	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	216	GLN	0	-0.034	-0.006	78.797	0.000	0.000	0.000	0.000	0.000	0.000
160	A	217	ALA	0	0.039	0.019	80.176	0.000	0.000	0.000	0.000	0.000	0.000
161	A	218	ALA	0	0.013	0.000	76.157	0.000	0.000	0.000	0.000	0.000	0.000
162	A	219	ALA	0	-0.012	-0.008	75.243	0.000	0.000	0.000	0.000	0.000	0.000
163	A	220	LYS	1	0.845	0.897	75.275	0.006	0.006	0.000	0.000	0.000	0.000
164	A	221	ILE	0	0.030	0.020	74.504	0.000	0.000	0.000	0.000	0.000	0.000
165	A	222	ALA	0	0.013	-0.002	71.327	0.000	0.000	0.000	0.000	0.000	0.000
166	A	223	ALA	0	-0.022	-0.011	71.169	0.000	0.000	0.000	0.000	0.000	0.000
167	A	224	ALA	0	0.042	0.032	72.061	0.000	0.000	0.000	0.000	0.000	0.000
168	A	225	VAL	0	-0.025	-0.020	68.117	0.000	0.000	0.000	0.000	0.000	0.000
169	A	226	ASN	0	0.001	-0.001	67.360	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	227	ASP	-1	-0.913	-0.951	67.565	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	228	ALA	0	-0.083	-0.040	68.270	0.001	0.001	0.000	0.000	0.000	0.000
172	A	229	ASN	0	-0.064	-0.024	63.803	0.000	0.000	0.000	0.000	0.000	0.000
173	A	230	VAL	0	0.015	0.006	63.006	0.000	0.000	0.000	0.000	0.000	0.000
174	A	231	GLY	0	-0.066	-0.035	60.227	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	232	ILE	0	-0.007	0.002	60.453	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	233	GLY	0	0.010	0.017	63.227	0.002	0.002	0.000	0.000	0.000	0.000
177	A	234	ALA	0	-0.006	-0.017	64.725	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	235	PHE	0	-0.019	-0.026	63.385	0.002	0.002	0.000	0.000	0.000	0.000
179	A	236	THR	0	-0.019	-0.007	68.833	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	237	ASP	-1	-0.921	-0.947	71.098	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	238	GLY	0	0.019	0.000	72.993	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	239	ALA	0	-0.005	-0.016	76.634	0.000	0.000	0.000	0.000	0.000	0.000
183	A	240	GLN	0	0.001	0.011	73.310	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	241	ILE	0	0.023	0.013	70.336	0.001	0.001	0.000	0.000	0.000	0.000
185	A	242	SER	0	-0.015	0.026	66.853	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	243	TYR	0	-0.022	-0.057	65.512	0.002	0.002	0.000	0.000	0.000	0.000
187	A	244	VAL	0	-0.020	0.002	59.426	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	245	SER	0	-0.007	0.005	59.317	0.003	0.003	0.000	0.000	0.000	0.000
189	A	246	LYS	1	0.977	0.997	55.255	0.018	0.018	0.000	0.000	0.000	0.000
190	A	247	ALA	0	0.064	0.029	52.504	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	248	SER	0	-0.038	-0.021	54.271	0.003	0.003	0.000	0.000	0.000	0.000
192	A	249	ALA	0	0.004	-0.012	51.894	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	250	ASP	-1	-0.869	-0.894	49.508	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	251	GLY	0	-0.006	-0.006	49.317	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	252	THR	0	-0.089	-0.073	50.290	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	253	THR	0	0.007	0.006	52.447	0.000	0.000	0.000	0.000	0.000	0.000
197	A	254	SER	0	0.028	0.004	55.823	0.002	0.002	0.000	0.000	0.000	0.000
198	A	255	ALA	0	-0.054	-0.034	57.471	0.000	0.000	0.000	0.000	0.000	0.000
199	A	256	VAL	0	-0.021	0.011	58.899	0.001	0.001	0.000	0.000	0.000	0.000
200	A	257	SER	0	-0.014	-0.019	62.202	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	258	GLY	0	-0.003	0.006	63.954	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	259	VAL	0	-0.016	-0.001	67.520	0.001	0.001	0.000	0.000	0.000	0.000
203	A	260	ALA	0	0.004	0.005	70.290	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	261	ILE	0	0.000	0.010	73.846	0.001	0.001	0.000	0.000	0.000	0.000
205	A	262	THR	0	0.018	-0.002	76.971	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	263	ASP	-1	-0.772	-0.871	80.376	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	264	THR	0	-0.060	-0.070	82.385	0.000	0.000	0.000	0.000	0.000	0.000
208	A	265	GLY	0	-0.034	-0.021	84.840	0.000	0.000	0.000	0.000	0.000	0.000
209	A	266	SER	0	-0.076	-0.033	86.983	0.000	0.000	0.000	0.000	0.000	0.000
210	A	267	THR	0	-0.046	-0.032	85.148	0.000	0.000	0.000	0.000	0.000	0.000
211	A	268	GLY	0	0.039	0.011	86.798	0.000	0.000	0.000	0.000	0.000	0.000
212	A	269	ALA	0	-0.006	0.028	81.838	0.000	0.000	0.000	0.000	0.000	0.000
213	A	270	GLY	0	0.018	0.014	82.158	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	271	THR	0	-0.031	-0.037	78.897	0.000	0.000	0.000	0.000	0.000	0.000
215	A	272	ALA	0	0.009	0.016	77.546	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	273	ALA	0	0.044	0.028	74.475	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	274	GLY	0	0.002	0.030	72.791	0.000	0.000	0.000	0.000	0.000	0.000
218	A	275	THR	0	-0.012	-0.018	67.972	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	276	THR	0	0.029	0.001	68.698	0.001	0.001	0.000	0.000	0.000	0.000
220	A	277	THR	0	-0.038	-0.013	64.251	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	278	PHE	0	0.016	0.028	61.385	0.001	0.001	0.000	0.000	0.000	0.000
222	A	279	THR	0	-0.037	-0.024	60.142	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	280	GLU	-1	-0.912	-0.960	52.145	-0.053	-0.053	0.000	0.000	0.000	0.000
224	A	281	ALA	0	-0.059	-0.024	55.770	0.000	0.000	0.000	0.000	0.000	0.000
225	A	282	ASN	0	0.013	-0.024	48.450	0.000	0.000	0.000	0.000	0.000	0.000
226	A	283	ASP	-1	-0.864	-0.904	51.921	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	284	THR	0	0.070	0.030	47.646	0.001	0.001	0.000	0.000	0.000	0.000
228	A	285	VAL	0	0.053	0.005	46.504	0.004	0.004	0.000	0.000	0.000	0.000
229	A	286	ALA	0	-0.022	-0.007	48.227	0.004	0.004	0.000	0.000	0.000	0.000
230	A	287	LYS	1	0.797	0.907	49.970	0.041	0.041	0.000	0.000	0.000	0.000
231	A	288	ILE	0	-0.013	0.013	50.991	0.001	0.001	0.000	0.000	0.000	0.000
232	A	289	ASP	-1	-0.859	-0.901	54.262	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	290	ILE	0	-0.040	-0.024	56.626	0.000	0.000	0.000	0.000	0.000	0.000
234	A	291	SER	0	-0.053	-0.050	59.470	0.002	0.002	0.000	0.000	0.000	0.000
235	A	292	THR	0	0.025	0.017	62.599	0.000	0.000	0.000	0.000	0.000	0.000
236	A	293	ALA	0	0.056	0.014	62.722	0.000	0.000	0.000	0.000	0.000	0.000
237	A	294	LYS	1	0.933	0.957	62.459	0.022	0.022	0.000	0.000	0.000	0.000
238	A	295	GLY	0	0.015	0.020	59.812	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	296	ALA	0	0.002	-0.001	58.292	0.000	0.000	0.000	0.000	0.000	0.000
240	A	297	GLN	0	0.030	-0.005	57.919	0.000	0.000	0.000	0.000	0.000	0.000
241	A	298	SER	0	-0.029	-0.024	57.230	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	299	ALA	0	0.015	0.016	54.317	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	300	VAL	0	-0.024	-0.013	52.994	0.000	0.000	0.000	0.000	0.000	0.000
244	A	301	LEU	0	-0.003	0.002	52.499	0.000	0.000	0.000	0.000	0.000	0.000
245	A	302	VAL	0	-0.016	0.000	49.739	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	303	ILE	0	-0.002	-0.009	48.190	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	304	ASP	-1	-0.827	-0.902	47.499	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	305	GLU	-1	-0.948	-0.974	46.615	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	306	ALA	0	0.024	0.018	44.399	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	307	ILE	0	-0.036	-0.030	42.852	0.000	0.000	0.000	0.000	0.000	0.000
251	A	308	LYS	1	0.912	0.968	41.937	0.025	0.025	0.000	0.000	0.000	0.000
252	A	309	GLN	0	-0.008	-0.010	40.233	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	310	ILE	0	0.006	-0.001	37.667	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	311	ASP	-1	-0.923	-0.969	36.964	0.002	0.002	0.000	0.000	0.000	0.000
255	A	312	ALA	0	-0.014	0.003	36.391	0.002	0.002	0.000	0.000	0.000	0.000
256	A	313	GLN	0	0.046	0.028	30.984	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	314	ARG	1	0.832	0.875	32.287	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	315	ALA	0	-0.020	0.003	32.033	0.008	0.008	0.000	0.000	0.000	0.000
259	A	316	ASP	-1	-0.914	-0.948	29.633	-0.069	-0.069	0.000	0.000	0.000	0.000
260	A	317	LEU	0	-0.065	-0.045	27.517	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	318	GLY	0	0.033	0.015	27.168	0.013	0.013	0.000	0.000	0.000	0.000
262	A	319	ALA	0	-0.009	-0.011	27.077	0.012	0.012	0.000	0.000	0.000	0.000
263	A	320	VAL	0	-0.068	-0.041	22.469	0.001	0.001	0.000	0.000	0.000	0.000
264	A	321	GLN	0	0.021	0.012	22.396	0.022	0.022	0.000	0.000	0.000	0.000
265	A	322	ASN	0	0.062	0.036	22.258	0.042	0.042	0.000	0.000	0.000	0.000
266	A	323	ARG	1	0.907	0.964	20.294	0.126	0.126	0.000	0.000	0.000	0.000
267	A	324	PHE	0	0.025	0.011	17.224	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	325	ASP	-1	-0.859	-0.923	17.433	0.258	0.258	0.000	0.000	0.000	0.000
269	A	326	ASN	0	-0.077	-0.045	18.018	0.095	0.095	0.000	0.000	0.000	0.000
270	A	327	THR	0	-0.007	-0.007	12.941	0.023	0.023	0.000	0.000	0.000	0.000
271	A	328	ILE	0	0.026	0.013	13.345	0.104	0.104	0.000	0.000	0.000	0.000
272	A	329	ASN	0	-0.005	0.000	13.661	0.238	0.238	0.000	0.000	0.000	0.000
273	A	330	ASN	0	-0.008	-0.015	12.848	0.158	0.158	0.000	0.000	0.000	0.000
274	A	331	LEU	0	-0.028	-0.014	8.284	0.132	0.132	0.000	0.000	0.000	0.000
275	A	332	LYS	1	0.875	0.942	9.308	-0.315	-0.315	0.000	0.000	0.000	0.000
276	A	333	ASN	0	-0.066	-0.039	11.424	0.234	0.234	0.000	0.000	0.000	0.000
277	A	334	ILE	0	-0.056	0.004	6.283	0.224	0.224	0.000	0.000	0.000	0.000

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