FMO DATABASE

FMODB ID: YZYJ2

Calculation Name: 3K8W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K8W

Chain ID: A

ChEMBL ID:

UniProt ID: Q2PHB2

Base Structure: X-ray

Registration Date: 2023-06-21

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	296
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3251343.76086
FMO2-HF: Nuclear repulsion	3144224.845781
FMO2-HF: Total energy	-107118.915079
FMO2-MP2: Total energy	-107433.004064

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:44:ASP)

Summations of interaction energy for fragment #1(A:44:ASP)

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.
-47.559	-41.893	9.24	-7.355	-7.551	0.084

Interaction energy analysis for fragmet #1(A:44:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.819 / q_NPA : -0.911

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	46	ALA	0	0.006	0.006	2.795	-17.221	-11.532	0.931	-3.360	-3.260	0.029
4	A	47	GLY	0	0.034	0.011	1.855	-25.167	-26.090	8.259	-3.738	-3.598	0.052
5	A	48	LEU	0	-0.005	-0.007	3.474	-13.508	-12.608	0.050	-0.257	-0.693	0.003
6	A	49	ALA	0	0.051	0.037	5.403	-5.398	-5.398	0.000	0.000	0.000	0.000
7	A	50	ILE	0	-0.062	-0.028	5.662	-5.781	-5.781	0.000	0.000	0.000	0.000
8	A	51	SER	0	0.033	0.013	6.950	-4.698	-4.698	0.000	0.000	0.000	0.000
9	A	52	ASP	-1	-0.888	-0.933	9.274	22.672	22.672	0.000	0.000	0.000	0.000
10	A	53	ARG	1	0.904	0.956	10.039	-28.902	-28.902	0.000	0.000	0.000	0.000
11	A	54	MET	0	0.002	-0.006	11.397	-1.680	-1.680	0.000	0.000	0.000	0.000
12	A	55	THR	0	0.016	0.011	12.561	-2.060	-2.060	0.000	0.000	0.000	0.000
13	A	56	ALA	0	-0.033	-0.021	15.086	-1.450	-1.450	0.000	0.000	0.000	0.000
14	A	57	GLN	0	-0.001	-0.006	16.222	-0.560	-0.560	0.000	0.000	0.000	0.000
15	A	58	ILE	0	0.064	0.040	16.115	-1.077	-1.077	0.000	0.000	0.000	0.000
16	A	59	LYS	1	0.917	0.966	18.013	-15.899	-15.899	0.000	0.000	0.000	0.000
17	A	60	GLY	0	0.015	0.014	20.931	-0.745	-0.745	0.000	0.000	0.000	0.000
18	A	61	LEU	0	0.025	-0.002	21.351	-0.698	-0.698	0.000	0.000	0.000	0.000
19	A	62	THR	0	-0.023	-0.025	22.823	-0.629	-0.629	0.000	0.000	0.000	0.000
20	A	63	GLN	0	-0.030	-0.019	25.223	-0.282	-0.282	0.000	0.000	0.000	0.000
21	A	64	ALA	0	-0.009	0.010	26.763	-0.495	-0.495	0.000	0.000	0.000	0.000
22	A	65	GLN	0	0.014	0.003	26.301	-0.825	-0.825	0.000	0.000	0.000	0.000
23	A	66	ARG	1	0.869	0.936	25.883	-11.347	-11.347	0.000	0.000	0.000	0.000
24	A	67	ASN	0	0.035	0.020	30.482	-0.459	-0.459	0.000	0.000	0.000	0.000
25	A	68	ALA	0	-0.009	-0.003	32.632	-0.315	-0.315	0.000	0.000	0.000	0.000
26	A	69	ASN	0	-0.007	0.008	34.318	-0.407	-0.407	0.000	0.000	0.000	0.000
27	A	70	ASP	-1	-0.899	-0.924	35.790	8.394	8.394	0.000	0.000	0.000	0.000
28	A	71	GLY	0	-0.027	-0.017	37.094	-0.258	-0.258	0.000	0.000	0.000	0.000
29	A	72	ILE	0	-0.019	-0.013	38.458	-0.242	-0.242	0.000	0.000	0.000	0.000
30	A	73	SER	0	-0.023	-0.030	39.850	-0.282	-0.282	0.000	0.000	0.000	0.000
31	A	74	LEU	0	-0.037	0.011	41.782	-0.235	-0.235	0.000	0.000	0.000	0.000
32	A	75	ALA	0	0.003	-0.013	43.183	-0.210	-0.210	0.000	0.000	0.000	0.000
33	A	76	GLN	0	0.025	0.005	43.252	-0.106	-0.106	0.000	0.000	0.000	0.000
34	A	77	THR	0	-0.044	-0.025	45.806	-0.189	-0.189	0.000	0.000	0.000	0.000
35	A	78	ALA	0	-0.017	-0.010	47.870	-0.170	-0.170	0.000	0.000	0.000	0.000
36	A	79	GLU	-1	-0.881	-0.935	48.787	6.390	6.390	0.000	0.000	0.000	0.000
37	A	80	GLY	0	0.006	0.002	50.526	-0.142	-0.142	0.000	0.000	0.000	0.000
38	A	81	ALA	0	0.021	0.010	52.323	-0.142	-0.142	0.000	0.000	0.000	0.000
39	A	82	LEU	0	-0.001	-0.008	52.402	-0.149	-0.149	0.000	0.000	0.000	0.000
40	A	83	GLY	0	-0.012	-0.008	55.241	-0.123	-0.123	0.000	0.000	0.000	0.000
41	A	84	GLU	-1	-0.907	-0.951	56.482	5.403	5.403	0.000	0.000	0.000	0.000
42	A	85	ILE	0	-0.002	0.001	57.813	-0.129	-0.129	0.000	0.000	0.000	0.000
43	A	86	SER	0	0.004	-0.004	59.711	-0.108	-0.108	0.000	0.000	0.000	0.000
44	A	87	ASN	0	-0.019	-0.010	60.198	-0.123	-0.123	0.000	0.000	0.000	0.000
45	A	88	ASN	0	-0.031	-0.024	62.405	-0.173	-0.173	0.000	0.000	0.000	0.000
46	A	89	LEU	0	0.000	0.000	62.353	-0.092	-0.092	0.000	0.000	0.000	0.000
47	A	90	GLN	0	-0.004	-0.005	63.862	-0.167	-0.167	0.000	0.000	0.000	0.000
48	A	91	ARG	1	0.972	0.998	66.481	-4.822	-4.822	0.000	0.000	0.000	0.000
49	A	92	ILE	0	0.027	0.021	68.072	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	93	ARG	1	0.807	0.871	68.761	-4.692	-4.692	0.000	0.000	0.000	0.000
51	A	94	GLU	-1	-0.954	-0.974	71.426	4.399	4.399	0.000	0.000	0.000	0.000
52	A	95	LEU	0	0.042	0.019	73.188	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	96	ALA	0	0.000	0.005	74.595	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	97	VAL	0	-0.034	-0.010	74.875	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	98	GLN	0	0.000	0.008	77.485	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	99	ALA	0	0.005	-0.005	79.266	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	100	SER	0	-0.067	-0.039	79.228	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	101	ASN	0	-0.021	-0.005	81.873	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	102	GLY	0	0.026	-0.001	84.651	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	103	THR	0	-0.029	-0.017	87.867	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	104	ASN	0	-0.094	-0.019	83.567	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	105	THR	0	0.007	0.004	87.625	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	106	GLN	0	0.037	0.004	84.841	0.009	0.009	0.000	0.000	0.000	0.000
64	A	107	THR	0	0.019	0.007	86.022	0.037	0.037	0.000	0.000	0.000	0.000
65	A	108	ASP	-1	-0.832	-0.915	85.179	3.768	3.768	0.000	0.000	0.000	0.000
66	A	109	ARG	1	0.857	0.921	82.492	-3.731	-3.731	0.000	0.000	0.000	0.000
67	A	110	ASP	-1	-0.869	-0.927	81.294	3.905	3.905	0.000	0.000	0.000	0.000
68	A	111	ALA	0	-0.034	-0.014	80.801	0.052	0.052	0.000	0.000	0.000	0.000
69	A	112	LEU	0	0.029	0.017	78.498	0.054	0.054	0.000	0.000	0.000	0.000
70	A	113	GLN	0	0.064	0.025	75.306	0.075	0.075	0.000	0.000	0.000	0.000
71	A	114	ALA	0	-0.026	-0.014	76.179	0.066	0.066	0.000	0.000	0.000	0.000
72	A	115	GLU	-1	-0.907	-0.951	74.219	4.319	4.319	0.000	0.000	0.000	0.000
73	A	116	VAL	0	-0.022	-0.013	72.200	0.094	0.094	0.000	0.000	0.000	0.000
74	A	117	THR	0	-0.012	-0.005	71.338	0.075	0.075	0.000	0.000	0.000	0.000
75	A	118	GLN	0	-0.007	-0.009	70.706	0.074	0.074	0.000	0.000	0.000	0.000
76	A	119	LEU	0	0.015	0.020	67.934	0.094	0.094	0.000	0.000	0.000	0.000
77	A	120	GLN	0	-0.030	-0.016	66.648	0.068	0.068	0.000	0.000	0.000	0.000
78	A	121	SER	0	-0.070	-0.040	66.159	0.080	0.080	0.000	0.000	0.000	0.000
79	A	122	GLU	-1	-0.813	-0.884	62.460	5.211	5.211	0.000	0.000	0.000	0.000
80	A	123	ILE	0	-0.017	-0.016	61.873	0.113	0.113	0.000	0.000	0.000	0.000
81	A	124	GLN	0	-0.032	-0.035	61.123	0.084	0.084	0.000	0.000	0.000	0.000
82	A	125	ARG	1	0.849	0.915	58.417	-5.236	-5.236	0.000	0.000	0.000	0.000
83	A	126	VAL	0	-0.003	0.001	56.645	0.118	0.118	0.000	0.000	0.000	0.000
84	A	127	ALA	0	0.004	0.014	56.440	0.144	0.144	0.000	0.000	0.000	0.000
85	A	128	GLU	-1	-0.893	-0.931	56.143	5.377	5.377	0.000	0.000	0.000	0.000
86	A	129	GLN	0	-0.019	-0.020	55.538	0.140	0.140	0.000	0.000	0.000	0.000
87	A	130	THR	0	-0.038	-0.026	51.160	0.121	0.121	0.000	0.000	0.000	0.000
88	A	131	SER	0	-0.046	-0.032	48.988	0.062	0.062	0.000	0.000	0.000	0.000
89	A	132	PHE	0	0.036	0.020	40.732	0.000	0.000	0.000	0.000	0.000	0.000
90	A	133	ASN	0	-0.014	-0.012	40.636	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	134	GLY	0	0.019	0.011	44.226	0.076	0.076	0.000	0.000	0.000	0.000
92	A	135	GLN	0	-0.028	-0.008	42.583	-0.125	-0.125	0.000	0.000	0.000	0.000
93	A	136	LYS	1	0.902	0.946	46.893	-5.949	-5.949	0.000	0.000	0.000	0.000
94	A	137	LEU	0	-0.019	-0.015	46.291	0.090	0.090	0.000	0.000	0.000	0.000
95	A	138	LEU	0	0.011	0.001	50.120	0.011	0.011	0.000	0.000	0.000	0.000
96	A	139	ASP	-1	-0.781	-0.859	53.404	5.929	5.929	0.000	0.000	0.000	0.000
97	A	140	GLY	0	0.010	-0.005	53.901	-0.098	-0.098	0.000	0.000	0.000	0.000
98	A	141	SER	0	-0.087	-0.055	51.313	0.082	0.082	0.000	0.000	0.000	0.000
99	A	142	PHE	0	0.009	0.013	43.669	0.154	0.154	0.000	0.000	0.000	0.000
100	A	143	ASN	0	-0.022	-0.034	47.701	-0.133	-0.133	0.000	0.000	0.000	0.000
101	A	144	GLY	0	0.000	0.009	44.496	0.016	0.016	0.000	0.000	0.000	0.000
102	A	145	VAL	0	-0.027	0.005	40.576	0.060	0.060	0.000	0.000	0.000	0.000
103	A	146	GLN	0	0.017	-0.012	35.884	0.220	0.220	0.000	0.000	0.000	0.000
104	A	147	PHE	0	0.019	0.014	35.515	0.017	0.017	0.000	0.000	0.000	0.000
105	A	148	GLN	0	-0.045	-0.039	27.443	-0.222	-0.222	0.000	0.000	0.000	0.000
106	A	149	ILE	0	-0.001	-0.011	30.478	0.039	0.039	0.000	0.000	0.000	0.000
107	A	150	GLY	0	0.070	0.036	26.720	0.120	0.120	0.000	0.000	0.000	0.000
108	A	151	ALA	0	-0.041	-0.016	21.777	-0.099	-0.099	0.000	0.000	0.000	0.000
109	A	152	ASN	0	-0.064	-0.025	21.463	0.632	0.632	0.000	0.000	0.000	0.000
110	A	153	ALA	0	0.038	0.013	24.462	-0.505	-0.505	0.000	0.000	0.000	0.000
111	A	154	GLY	0	0.002	-0.001	27.472	0.130	0.130	0.000	0.000	0.000	0.000
112	A	155	GLU	-1	-0.855	-0.917	25.100	12.424	12.424	0.000	0.000	0.000	0.000
113	A	156	THR	0	-0.026	-0.024	29.518	0.083	0.083	0.000	0.000	0.000	0.000
114	A	157	ILE	0	-0.033	-0.008	32.923	-0.109	-0.109	0.000	0.000	0.000	0.000
115	A	158	GLY	0	-0.005	0.001	36.072	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	159	VAL	0	-0.002	0.010	39.404	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	160	SER	0	0.005	-0.014	42.413	0.030	0.030	0.000	0.000	0.000	0.000
118	A	161	LYS	1	0.951	0.975	45.262	-6.240	-6.240	0.000	0.000	0.000	0.000
119	A	162	ILE	0	0.011	0.025	47.323	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	163	MET	0	-0.065	-0.020	50.578	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	164	ASN	0	0.046	0.003	54.281	0.031	0.031	0.000	0.000	0.000	0.000
122	A	165	ALA	0	0.020	0.010	56.670	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	166	GLN	0	0.015	0.013	58.149	-0.183	-0.183	0.000	0.000	0.000	0.000
124	A	167	THR	0	0.028	0.021	60.890	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	168	ALA	0	0.002	0.012	64.012	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	169	SER	0	-0.040	-0.020	60.364	0.001	0.001	0.000	0.000	0.000	0.000
127	A	170	LEU	0	-0.018	-0.016	59.721	0.000	0.000	0.000	0.000	0.000	0.000
128	A	171	GLY	0	0.028	0.019	62.036	-0.097	-0.097	0.000	0.000	0.000	0.000
129	A	172	GLY	0	0.008	0.020	63.273	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	173	SER	0	-0.037	-0.038	63.962	-0.068	-0.068	0.000	0.000	0.000	0.000
131	A	174	LEU	0	0.010	0.015	67.020	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	175	THR	0	-0.022	-0.026	70.583	0.002	0.002	0.000	0.000	0.000	0.000
133	A	176	ARG	1	0.895	0.955	72.973	-4.421	-4.421	0.000	0.000	0.000	0.000
134	A	177	THR	0	-0.011	0.011	77.126	0.014	0.014	0.000	0.000	0.000	0.000
135	A	178	THR	0	-0.030	-0.023	78.007	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	179	SER	0	0.017	0.000	81.053	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	180	THR	0	0.009	0.008	80.174	0.009	0.009	0.000	0.000	0.000	0.000
138	A	181	ILE	0	-0.020	0.016	83.587	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	182	ASP	-1	-0.775	-0.888	84.201	3.912	3.912	0.000	0.000	0.000	0.000
140	A	183	ALA	0	-0.024	-0.031	86.556	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	184	THR	0	-0.032	-0.031	88.515	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	185	ASP	-1	-0.868	-0.929	88.893	3.627	3.627	0.000	0.000	0.000	0.000
143	A	186	LEU	0	-0.091	-0.021	91.504	-0.045	-0.045	0.000	0.000	0.000	0.000
144	A	187	THR	0	-0.005	-0.038	94.256	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	188	LYS	1	0.909	0.974	96.930	-3.219	-3.219	0.000	0.000	0.000	0.000
146	A	189	TYR	0	0.012	0.002	96.427	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	190	ASP	-1	-0.910	-0.940	98.341	3.187	3.187	0.000	0.000	0.000	0.000
148	A	191	THR	0	-0.037	-0.013	101.584	-0.052	-0.052	0.000	0.000	0.000	0.000
149	A	192	ALA	0	-0.033	-0.023	101.822	0.033	0.033	0.000	0.000	0.000	0.000
150	A	193	MET	0	-0.008	0.017	97.250	0.004	0.004	0.000	0.000	0.000	0.000
151	A	194	ALA	0	-0.018	-0.010	102.617	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	195	ALA	0	-0.018	-0.019	102.722	0.029	0.029	0.000	0.000	0.000	0.000
153	A	196	GLY	0	0.012	0.003	102.003	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	197	ASP	-1	-0.856	-0.924	101.541	3.148	3.148	0.000	0.000	0.000	0.000
155	A	198	LEU	0	-0.007	-0.006	93.923	0.017	0.017	0.000	0.000	0.000	0.000
156	A	199	THR	0	-0.049	-0.025	96.857	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	200	ILE	0	0.053	0.012	90.166	0.023	0.023	0.000	0.000	0.000	0.000
158	A	201	ASN	0	-0.026	-0.026	88.490	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	202	GLY	0	-0.014	-0.006	92.984	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	203	VAL	0	-0.049	-0.018	94.172	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	204	ASP	-1	-0.809	-0.907	96.202	3.260	3.260	0.000	0.000	0.000	0.000
162	A	205	VAL	0	-0.019	-0.005	94.131	0.016	0.016	0.000	0.000	0.000	0.000
163	A	206	GLY	0	-0.034	-0.011	96.797	0.004	0.004	0.000	0.000	0.000	0.000
164	A	207	LYS	1	0.895	0.945	100.112	-3.081	-3.081	0.000	0.000	0.000	0.000
165	A	208	ILE	0	-0.008	-0.012	96.248	0.030	0.030	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.911	-0.946	100.311	3.148	3.148	0.000	0.000	0.000	0.000
167	A	210	ALA	0	-0.030	-0.023	100.471	0.032	0.032	0.000	0.000	0.000	0.000
168	A	211	ALA	0	-0.007	0.016	97.172	0.000	0.000	0.000	0.000	0.000	0.000
169	A	212	SER	0	-0.013	-0.030	98.262	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	213	THR	0	-0.041	-0.022	93.928	0.021	0.021	0.000	0.000	0.000	0.000
171	A	214	ALA	0	0.062	0.027	92.528	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	215	GLN	0	0.020	-0.002	88.921	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	216	GLU	-1	-0.873	-0.922	90.850	3.383	3.383	0.000	0.000	0.000	0.000
174	A	217	ARG	1	0.855	0.926	93.406	-3.318	-3.318	0.000	0.000	0.000	0.000
175	A	218	ALA	0	0.026	0.011	88.791	0.009	0.009	0.000	0.000	0.000	0.000
176	A	219	ALA	0	-0.035	-0.012	89.358	0.032	0.032	0.000	0.000	0.000	0.000
177	A	220	GLN	0	0.059	0.027	90.366	0.017	0.017	0.000	0.000	0.000	0.000
178	A	221	LEU	0	-0.012	-0.001	91.661	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	222	THR	0	-0.019	-0.020	86.172	0.028	0.028	0.000	0.000	0.000	0.000
180	A	223	GLU	-1	-0.965	-0.982	89.128	3.545	3.545	0.000	0.000	0.000	0.000
181	A	224	ALA	0	-0.059	-0.033	90.868	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	225	ILE	0	-0.007	-0.004	88.498	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	226	ASN	0	-0.027	-0.035	85.435	0.016	0.016	0.000	0.000	0.000	0.000
184	A	227	ARG	1	0.926	0.984	88.781	-3.428	-3.428	0.000	0.000	0.000	0.000
185	A	228	VAL	0	0.049	0.024	91.596	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	229	SER	0	0.005	0.017	85.669	0.027	0.027	0.000	0.000	0.000	0.000
187	A	230	SER	0	-0.030	-0.026	86.665	0.012	0.012	0.000	0.000	0.000	0.000
188	A	231	GLN	0	-0.012	0.005	87.661	0.006	0.006	0.000	0.000	0.000	0.000
189	A	232	THR	0	-0.021	-0.017	89.315	0.018	0.018	0.000	0.000	0.000	0.000
190	A	233	ASN	0	-0.005	0.001	84.578	0.035	0.035	0.000	0.000	0.000	0.000
191	A	234	VAL	0	0.014	0.020	84.659	0.050	0.050	0.000	0.000	0.000	0.000
192	A	235	GLY	0	-0.023	-0.004	83.721	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	236	ALA	0	0.020	0.004	84.068	0.019	0.019	0.000	0.000	0.000	0.000
194	A	237	SER	0	0.021	0.006	80.232	0.017	0.017	0.000	0.000	0.000	0.000
195	A	238	TYR	0	-0.008	-0.004	82.689	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	239	ASP	-1	-0.851	-0.920	77.585	4.186	4.186	0.000	0.000	0.000	0.000
197	A	240	LYS	1	0.955	0.951	81.057	-3.811	-3.811	0.000	0.000	0.000	0.000
198	A	241	THR	0	-0.040	0.002	76.321	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	242	THR	0	-0.018	-0.015	77.268	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	243	GLY	0	-0.016	0.008	80.003	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	244	GLN	0	-0.037	-0.012	79.925	0.001	0.001	0.000	0.000	0.000	0.000
202	A	245	VAL	0	-0.025	-0.006	83.076	0.021	0.021	0.000	0.000	0.000	0.000
203	A	246	THR	0	-0.025	-0.014	79.642	0.005	0.005	0.000	0.000	0.000	0.000
204	A	247	LEU	0	-0.019	-0.001	82.818	0.003	0.003	0.000	0.000	0.000	0.000
205	A	248	THR	0	-0.031	-0.030	78.393	0.067	0.067	0.000	0.000	0.000	0.000
206	A	249	SER	0	0.018	-0.001	81.341	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	250	ASN	0	0.010	-0.003	79.870	0.023	0.023	0.000	0.000	0.000	0.000
208	A	251	ALA	0	-0.034	-0.014	80.893	0.028	0.028	0.000	0.000	0.000	0.000
209	A	252	ALA	0	0.001	0.004	83.464	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	253	ILE	0	0.001	0.010	84.765	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	254	ALA	0	0.004	0.007	88.339	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	255	VAL	0	-0.002	0.008	91.155	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	256	ALA	0	-0.009	-0.011	93.825	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	257	GLY	0	0.042	0.024	97.628	0.014	0.014	0.000	0.000	0.000	0.000
215	A	258	ALA	0	-0.038	-0.023	100.687	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	259	ALA	0	0.001	0.009	100.228	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	260	ASN	0	-0.019	-0.008	98.906	0.024	0.024	0.000	0.000	0.000	0.000
218	A	261	ASP	-1	-0.789	-0.887	98.743	3.273	3.273	0.000	0.000	0.000	0.000
219	A	262	ALA	0	0.010	0.011	93.257	0.007	0.007	0.000	0.000	0.000	0.000
220	A	263	THR	0	-0.049	-0.038	94.475	0.017	0.017	0.000	0.000	0.000	0.000
221	A	264	VAL	0	-0.020	0.003	96.544	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	265	ALA	0	0.041	-0.008	96.088	0.013	0.013	0.000	0.000	0.000	0.000
223	A	266	GLY	0	0.015	0.012	92.070	0.030	0.030	0.000	0.000	0.000	0.000
224	A	267	TRP	0	-0.035	-0.039	86.751	0.020	0.020	0.000	0.000	0.000	0.000
225	A	268	ALA	0	-0.023	0.000	92.755	-0.035	-0.035	0.000	0.000	0.000	0.000
226	A	269	ASN	0	-0.009	-0.029	94.225	0.056	0.056	0.000	0.000	0.000	0.000
227	A	270	ASN	0	-0.019	-0.016	90.287	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	271	ALA	0	0.008	0.009	92.568	0.022	0.022	0.000	0.000	0.000	0.000
229	A	272	THR	0	-0.036	-0.020	88.222	0.011	0.011	0.000	0.000	0.000	0.000
230	A	273	THR	0	-0.001	0.002	87.485	0.024	0.024	0.000	0.000	0.000	0.000
231	A	274	GLY	0	0.030	0.006	84.456	0.023	0.023	0.000	0.000	0.000	0.000
232	A	275	THR	0	-0.016	-0.002	79.102	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	276	ALA	0	0.002	0.002	77.904	0.023	0.023	0.000	0.000	0.000	0.000
234	A	277	THR	0	-0.019	-0.010	74.376	0.030	0.030	0.000	0.000	0.000	0.000
235	A	278	THR	0	0.018	0.001	69.623	0.003	0.003	0.000	0.000	0.000	0.000
236	A	279	THR	0	-0.011	0.004	69.577	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	280	THR	0	-0.035	-0.029	64.348	0.010	0.010	0.000	0.000	0.000	0.000
238	A	281	GLY	0	-0.005	0.020	65.128	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	282	ILE	0	0.004	-0.022	65.464	-0.072	-0.072	0.000	0.000	0.000	0.000
240	A	283	ASN	0	0.019	-0.007	67.742	-0.054	-0.054	0.000	0.000	0.000	0.000
241	A	284	SER	0	-0.035	-0.001	69.456	-0.069	-0.069	0.000	0.000	0.000	0.000
242	A	285	LEU	0	-0.052	-0.010	69.957	-0.070	-0.070	0.000	0.000	0.000	0.000
243	A	286	THR	0	0.021	0.016	73.503	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	287	VAL	0	0.021	0.005	75.881	0.005	0.005	0.000	0.000	0.000	0.000
245	A	288	SER	0	0.029	0.007	78.514	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	289	SER	0	0.017	0.003	81.487	-0.063	-0.063	0.000	0.000	0.000	0.000
247	A	290	PHE	0	0.063	0.035	81.633	0.050	0.050	0.000	0.000	0.000	0.000
248	A	291	THR	0	0.023	0.000	81.032	0.042	0.042	0.000	0.000	0.000	0.000
249	A	292	ASN	0	-0.049	-0.008	78.136	0.000	0.000	0.000	0.000	0.000	0.000
250	A	293	ALA	0	0.050	0.030	77.154	0.071	0.071	0.000	0.000	0.000	0.000
251	A	294	GLN	0	0.002	-0.009	76.539	0.062	0.062	0.000	0.000	0.000	0.000
252	A	295	GLN	0	-0.033	-0.015	74.168	0.017	0.017	0.000	0.000	0.000	0.000
253	A	296	THR	0	-0.024	-0.026	72.323	0.098	0.098	0.000	0.000	0.000	0.000
254	A	297	ILE	0	-0.003	0.003	71.666	0.081	0.081	0.000	0.000	0.000	0.000
255	A	298	THR	0	-0.010	0.003	70.885	0.068	0.068	0.000	0.000	0.000	0.000
256	A	299	GLN	0	0.005	-0.001	67.425	0.044	0.044	0.000	0.000	0.000	0.000
257	A	300	ILE	0	0.002	-0.003	67.035	0.099	0.099	0.000	0.000	0.000	0.000
258	A	301	ASP	-1	-0.772	-0.856	66.003	4.821	4.821	0.000	0.000	0.000	0.000
259	A	302	ASN	0	-0.064	-0.030	64.857	0.127	0.127	0.000	0.000	0.000	0.000
260	A	303	ALA	0	0.016	0.009	62.866	0.101	0.101	0.000	0.000	0.000	0.000
261	A	304	LEU	0	-0.015	-0.007	61.348	0.121	0.121	0.000	0.000	0.000	0.000
262	A	305	LYS	1	0.947	0.980	60.360	-5.072	-5.072	0.000	0.000	0.000	0.000
263	A	306	ASP	-1	-0.880	-0.951	58.554	5.477	5.477	0.000	0.000	0.000	0.000
264	A	307	ILE	0	-0.036	-0.017	56.659	0.141	0.141	0.000	0.000	0.000	0.000
265	A	308	ASN	0	-0.019	-0.025	55.545	0.164	0.164	0.000	0.000	0.000	0.000
266	A	309	THR	0	-0.027	-0.012	53.942	0.101	0.101	0.000	0.000	0.000	0.000
267	A	310	ALA	0	0.022	0.016	52.364	0.129	0.129	0.000	0.000	0.000	0.000
268	A	311	ARG	1	0.931	0.960	50.824	-5.653	-5.653	0.000	0.000	0.000	0.000
269	A	312	ALA	0	-0.006	0.019	50.072	0.136	0.136	0.000	0.000	0.000	0.000
270	A	313	ASP	-1	-0.926	-0.955	47.927	6.629	6.629	0.000	0.000	0.000	0.000
271	A	314	LEU	0	-0.047	-0.037	46.194	0.224	0.224	0.000	0.000	0.000	0.000
272	A	315	GLY	0	0.083	0.042	45.442	0.167	0.167	0.000	0.000	0.000	0.000
273	A	316	ALA	0	-0.031	-0.014	44.769	0.181	0.181	0.000	0.000	0.000	0.000
274	A	317	VAL	0	-0.044	-0.032	40.474	0.239	0.239	0.000	0.000	0.000	0.000
275	A	318	GLN	0	0.005	-0.013	40.446	0.295	0.295	0.000	0.000	0.000	0.000
276	A	319	ASN	0	0.037	0.020	40.478	0.254	0.254	0.000	0.000	0.000	0.000
277	A	320	ARG	1	0.913	0.964	36.839	-8.171	-8.171	0.000	0.000	0.000	0.000
278	A	321	PHE	0	0.024	0.020	35.751	0.349	0.349	0.000	0.000	0.000	0.000
279	A	322	THR	0	0.027	0.012	35.503	0.286	0.286	0.000	0.000	0.000	0.000
280	A	323	SER	0	-0.041	-0.018	35.584	0.294	0.294	0.000	0.000	0.000	0.000
281	A	324	THR	0	-0.013	-0.022	31.057	0.326	0.326	0.000	0.000	0.000	0.000
282	A	325	VAL	0	0.008	-0.001	30.979	0.429	0.429	0.000	0.000	0.000	0.000
283	A	326	ALA	0	0.028	0.022	30.971	0.316	0.316	0.000	0.000	0.000	0.000
284	A	327	ASN	0	0.005	-0.005	28.886	0.303	0.303	0.000	0.000	0.000	0.000
285	A	328	LEU	0	-0.043	-0.026	26.684	0.547	0.547	0.000	0.000	0.000	0.000
286	A	329	GLN	0	0.016	0.022	26.053	0.496	0.496	0.000	0.000	0.000	0.000
287	A	330	SER	0	0.019	0.026	26.400	0.443	0.443	0.000	0.000	0.000	0.000
288	A	331	MET	0	-0.043	-0.029	22.862	0.642	0.642	0.000	0.000	0.000	0.000
289	A	332	THR	0	-0.030	-0.039	21.617	0.854	0.854	0.000	0.000	0.000	0.000
290	A	333	GLU	-1	-0.925	-0.951	21.406	12.242	12.242	0.000	0.000	0.000	0.000
291	A	334	ASN	0	-0.008	-0.004	20.803	0.464	0.464	0.000	0.000	0.000	0.000
292	A	335	LEU	0	-0.047	-0.020	16.042	0.913	0.913	0.000	0.000	0.000	0.000
293	A	336	SER	0	-0.035	-0.033	16.639	1.100	1.100	0.000	0.000	0.000	0.000
294	A	337	SER	0	-0.062	-0.030	17.470	0.210	0.210	0.000	0.000	0.000	0.000
295	A	338	ALA	0	-0.065	-0.015	13.912	0.424	0.424	0.000	0.000	0.000	0.000
296	A	339	LEU	0	-0.025	0.002	10.486	2.003	2.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:ASP)