FMO DATABASE

FMODB ID: V5RJ1

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	OptHSide
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	-3254047.85793
FMO2-HF: Nuclear repulsion	3146927.817743
FMO2-HF: Total energy	-107120.040187
FMO2-MP2: Total energy	-107434.056071

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.
-54.877	-53.558	15.264	-7.463	-9.12	0.098

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 : -0.820 / q_NPA : -0.907

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	0.011	0.008	2.144	-23.416	-20.167	6.283	-4.385	-5.147	0.052
4	A	47	GLY	0	0.028	0.006	1.826	-27.199	-30.134	8.956	-2.673	-3.348	0.044
5	A	48	LEU	0	0.004	0.007	3.451	-13.711	-12.706	0.025	-0.405	-0.625	0.002
6	A	49	ALA	0	0.054	0.037	5.487	-5.816	-5.816	0.000	0.000	0.000	0.000
7	A	50	ILE	0	-0.058	-0.027	5.691	-6.177	-6.177	0.000	0.000	0.000	0.000
8	A	51	SER	0	0.026	0.002	6.792	-4.585	-4.585	0.000	0.000	0.000	0.000
9	A	52	ASP	-1	-0.892	-0.933	9.372	22.934	22.934	0.000	0.000	0.000	0.000
10	A	53	ARG	1	0.891	0.950	10.117	-28.556	-28.556	0.000	0.000	0.000	0.000
11	A	54	MET	0	0.010	-0.001	11.639	-1.861	-1.861	0.000	0.000	0.000	0.000
12	A	55	THR	0	0.008	0.000	12.619	-2.140	-2.140	0.000	0.000	0.000	0.000
13	A	56	ALA	0	-0.032	-0.020	15.169	-1.463	-1.463	0.000	0.000	0.000	0.000
14	A	57	GLN	0	0.006	-0.004	15.954	-0.254	-0.254	0.000	0.000	0.000	0.000
15	A	58	ILE	0	0.057	0.037	16.307	-1.060	-1.060	0.000	0.000	0.000	0.000
16	A	59	LYS	1	0.914	0.965	17.708	-16.115	-16.115	0.000	0.000	0.000	0.000
17	A	60	GLY	0	0.016	0.014	21.024	-0.740	-0.740	0.000	0.000	0.000	0.000
18	A	61	LEU	0	0.019	-0.002	21.393	-0.684	-0.684	0.000	0.000	0.000	0.000
19	A	62	THR	0	-0.020	-0.021	22.939	-0.640	-0.640	0.000	0.000	0.000	0.000
20	A	63	GLN	0	-0.015	-0.007	25.305	-0.357	-0.357	0.000	0.000	0.000	0.000
21	A	64	ALA	0	-0.007	0.014	26.856	-0.492	-0.492	0.000	0.000	0.000	0.000
22	A	65	GLN	0	0.022	0.004	26.512	-0.747	-0.747	0.000	0.000	0.000	0.000
23	A	66	ARG	1	0.881	0.932	26.198	-11.259	-11.259	0.000	0.000	0.000	0.000
24	A	67	ASN	0	0.003	0.003	30.035	-0.414	-0.414	0.000	0.000	0.000	0.000
25	A	68	ALA	0	-0.001	0.004	32.729	-0.318	-0.318	0.000	0.000	0.000	0.000
26	A	69	ASN	0	-0.045	-0.008	34.407	-0.346	-0.346	0.000	0.000	0.000	0.000
27	A	70	ASP	-1	-0.872	-0.931	35.838	8.399	8.399	0.000	0.000	0.000	0.000
28	A	71	GLY	0	-0.012	-0.008	37.188	-0.255	-0.255	0.000	0.000	0.000	0.000
29	A	72	ILE	0	-0.025	-0.016	38.488	-0.243	-0.243	0.000	0.000	0.000	0.000
30	A	73	SER	0	-0.025	-0.023	40.007	-0.291	-0.291	0.000	0.000	0.000	0.000
31	A	74	LEU	0	-0.042	0.009	41.873	-0.233	-0.233	0.000	0.000	0.000	0.000
32	A	75	ALA	0	0.012	-0.009	43.275	-0.206	-0.206	0.000	0.000	0.000	0.000
33	A	76	GLN	0	0.020	0.008	43.130	-0.151	-0.151	0.000	0.000	0.000	0.000
34	A	77	THR	0	-0.052	-0.030	45.909	-0.193	-0.193	0.000	0.000	0.000	0.000
35	A	78	ALA	0	-0.018	-0.010	47.964	-0.171	-0.171	0.000	0.000	0.000	0.000
36	A	79	GLU	-1	-0.872	-0.936	49.031	6.348	6.348	0.000	0.000	0.000	0.000
37	A	80	GLY	0	0.013	0.003	50.621	-0.143	-0.143	0.000	0.000	0.000	0.000
38	A	81	ALA	0	0.011	0.004	52.414	-0.144	-0.144	0.000	0.000	0.000	0.000
39	A	82	LEU	0	0.001	-0.006	52.322	-0.149	-0.149	0.000	0.000	0.000	0.000
40	A	83	GLY	0	-0.004	-0.007	55.332	-0.122	-0.122	0.000	0.000	0.000	0.000
41	A	84	GLU	-1	-0.846	-0.917	56.744	5.363	5.363	0.000	0.000	0.000	0.000
42	A	85	ILE	0	-0.015	-0.003	57.756	-0.130	-0.130	0.000	0.000	0.000	0.000
43	A	86	SER	0	-0.014	-0.011	59.614	-0.097	-0.097	0.000	0.000	0.000	0.000
44	A	87	ASN	0	-0.037	-0.025	59.924	-0.126	-0.126	0.000	0.000	0.000	0.000
45	A	88	ASN	0	-0.015	-0.017	62.523	-0.183	-0.183	0.000	0.000	0.000	0.000
46	A	89	LEU	0	0.004	0.005	62.474	-0.090	-0.090	0.000	0.000	0.000	0.000
47	A	90	GLN	0	-0.007	-0.009	64.424	-0.146	-0.146	0.000	0.000	0.000	0.000
48	A	91	ARG	1	0.947	0.987	66.543	-4.835	-4.835	0.000	0.000	0.000	0.000
49	A	92	ILE	0	0.025	0.015	68.065	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	93	ARG	1	0.798	0.856	68.804	-4.692	-4.692	0.000	0.000	0.000	0.000
51	A	94	GLU	-1	-0.955	-0.975	71.498	4.418	4.418	0.000	0.000	0.000	0.000
52	A	95	LEU	0	0.041	0.019	73.212	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	96	ALA	0	-0.002	0.004	74.599	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	97	VAL	0	-0.025	-0.004	74.997	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	98	GLN	0	-0.014	0.004	77.569	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	99	ALA	0	0.003	-0.002	79.336	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	100	SER	0	-0.055	-0.035	79.279	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	101	ASN	0	-0.027	-0.008	81.932	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	102	GLY	0	0.036	0.011	84.730	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	103	THR	0	-0.025	-0.014	87.956	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	104	ASN	0	-0.114	-0.044	83.788	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	105	THR	0	-0.005	-0.034	87.694	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	106	GLN	0	0.020	-0.002	84.683	0.022	0.022	0.000	0.000	0.000	0.000
64	A	107	THR	0	0.013	0.002	86.114	0.047	0.047	0.000	0.000	0.000	0.000
65	A	108	ASP	-1	-0.811	-0.866	85.266	3.761	3.761	0.000	0.000	0.000	0.000
66	A	109	ARG	1	0.868	0.926	82.579	-3.736	-3.736	0.000	0.000	0.000	0.000
67	A	110	ASP	-1	-0.863	-0.928	81.386	3.920	3.920	0.000	0.000	0.000	0.000
68	A	111	ALA	0	-0.022	-0.005	80.889	0.052	0.052	0.000	0.000	0.000	0.000
69	A	112	LEU	0	0.036	0.021	78.589	0.054	0.054	0.000	0.000	0.000	0.000
70	A	113	GLN	0	0.054	0.022	75.181	0.068	0.068	0.000	0.000	0.000	0.000
71	A	114	ALA	0	-0.017	-0.001	76.268	0.068	0.068	0.000	0.000	0.000	0.000
72	A	115	GLU	-1	-0.900	-0.948	74.250	4.330	4.330	0.000	0.000	0.000	0.000
73	A	116	VAL	0	-0.025	-0.018	72.242	0.092	0.092	0.000	0.000	0.000	0.000
74	A	117	THR	0	-0.009	-0.015	71.428	0.073	0.073	0.000	0.000	0.000	0.000
75	A	118	GLN	0	-0.011	-0.006	70.790	0.079	0.079	0.000	0.000	0.000	0.000
76	A	119	LEU	0	0.010	0.017	68.064	0.096	0.096	0.000	0.000	0.000	0.000
77	A	120	GLN	0	-0.022	-0.019	66.737	0.068	0.068	0.000	0.000	0.000	0.000
78	A	121	SER	0	-0.066	-0.036	66.248	0.078	0.078	0.000	0.000	0.000	0.000
79	A	122	GLU	-1	-0.769	-0.845	62.434	5.233	5.233	0.000	0.000	0.000	0.000
80	A	123	ILE	0	-0.020	-0.017	61.997	0.112	0.112	0.000	0.000	0.000	0.000
81	A	124	GLN	0	-0.023	-0.025	61.213	0.075	0.075	0.000	0.000	0.000	0.000
82	A	125	ARG	1	0.819	0.877	58.503	-5.225	-5.225	0.000	0.000	0.000	0.000
83	A	126	VAL	0	0.010	0.005	56.723	0.120	0.120	0.000	0.000	0.000	0.000
84	A	127	ALA	0	0.002	0.018	56.527	0.145	0.145	0.000	0.000	0.000	0.000
85	A	128	GLU	-1	-0.916	-0.945	56.233	5.381	5.381	0.000	0.000	0.000	0.000
86	A	129	GLN	0	0.012	0.005	55.616	0.106	0.106	0.000	0.000	0.000	0.000
87	A	130	THR	0	-0.036	-0.028	51.234	0.122	0.122	0.000	0.000	0.000	0.000
88	A	131	SER	0	-0.039	-0.031	49.026	0.062	0.062	0.000	0.000	0.000	0.000
89	A	132	PHE	0	0.026	0.017	40.729	0.002	0.002	0.000	0.000	0.000	0.000
90	A	133	ASN	0	-0.014	-0.012	40.951	0.007	0.007	0.000	0.000	0.000	0.000
91	A	134	GLY	0	0.019	0.010	44.299	0.081	0.081	0.000	0.000	0.000	0.000
92	A	135	GLN	0	-0.024	-0.004	42.734	-0.095	-0.095	0.000	0.000	0.000	0.000
93	A	136	LYS	1	0.854	0.910	46.975	-5.936	-5.936	0.000	0.000	0.000	0.000
94	A	137	LEU	0	-0.024	-0.015	46.515	0.094	0.094	0.000	0.000	0.000	0.000
95	A	138	LEU	0	0.015	0.004	50.143	0.012	0.012	0.000	0.000	0.000	0.000
96	A	139	ASP	-1	-0.749	-0.833	53.423	5.940	5.940	0.000	0.000	0.000	0.000
97	A	140	GLY	0	0.028	0.006	53.846	-0.095	-0.095	0.000	0.000	0.000	0.000
98	A	141	SER	0	-0.074	-0.050	51.141	0.084	0.084	0.000	0.000	0.000	0.000
99	A	142	PHE	0	0.014	0.016	43.676	0.149	0.149	0.000	0.000	0.000	0.000
100	A	143	ASN	0	-0.049	-0.057	47.555	-0.115	-0.115	0.000	0.000	0.000	0.000
101	A	144	GLY	0	0.005	0.016	44.414	0.015	0.015	0.000	0.000	0.000	0.000
102	A	145	VAL	0	-0.024	0.003	40.355	0.063	0.063	0.000	0.000	0.000	0.000
103	A	146	GLN	0	0.013	0.001	35.753	0.178	0.178	0.000	0.000	0.000	0.000
104	A	147	PHE	0	0.025	0.018	35.474	0.013	0.013	0.000	0.000	0.000	0.000
105	A	148	GLN	0	-0.037	-0.038	27.481	-0.201	-0.201	0.000	0.000	0.000	0.000
106	A	149	ILE	0	-0.006	-0.013	30.511	0.029	0.029	0.000	0.000	0.000	0.000
107	A	150	GLY	0	0.069	0.035	26.747	0.107	0.107	0.000	0.000	0.000	0.000
108	A	151	ALA	0	-0.043	-0.012	21.731	-0.102	-0.102	0.000	0.000	0.000	0.000
109	A	152	ASN	0	-0.091	-0.059	21.356	0.739	0.739	0.000	0.000	0.000	0.000
110	A	153	ALA	0	0.039	0.012	24.343	-0.520	-0.520	0.000	0.000	0.000	0.000
111	A	154	GLY	0	0.006	0.002	27.298	0.134	0.134	0.000	0.000	0.000	0.000
112	A	155	GLU	-1	-0.832	-0.882	24.850	12.576	12.576	0.000	0.000	0.000	0.000
113	A	156	THR	0	-0.020	-0.032	29.441	0.066	0.066	0.000	0.000	0.000	0.000
114	A	157	ILE	0	-0.028	-0.001	32.864	-0.107	-0.107	0.000	0.000	0.000	0.000
115	A	158	GLY	0	-0.008	-0.001	36.050	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	159	VAL	0	-0.005	0.007	39.355	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	160	SER	0	0.019	-0.006	42.390	0.040	0.040	0.000	0.000	0.000	0.000
118	A	161	LYS	1	0.938	0.971	45.213	-6.267	-6.267	0.000	0.000	0.000	0.000
119	A	162	ILE	0	0.009	0.023	47.296	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	163	MET	0	-0.057	-0.018	50.538	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	164	ASN	0	0.030	-0.001	54.233	0.032	0.032	0.000	0.000	0.000	0.000
122	A	165	ALA	0	0.039	0.015	56.615	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	166	GLN	0	-0.001	0.007	58.024	-0.165	-0.165	0.000	0.000	0.000	0.000
124	A	167	THR	0	0.026	0.012	60.847	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	168	ALA	0	-0.005	0.005	63.869	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	169	SER	0	-0.051	-0.024	60.380	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	170	LEU	0	-0.020	-0.015	59.893	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	171	GLY	0	0.029	0.019	62.012	-0.097	-0.097	0.000	0.000	0.000	0.000
129	A	172	GLY	0	0.003	0.016	63.212	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	173	SER	0	-0.027	-0.030	63.908	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	174	LEU	0	0.018	0.022	66.948	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	175	THR	0	-0.001	-0.007	70.521	0.000	0.000	0.000	0.000	0.000	0.000
133	A	176	ARG	1	0.875	0.940	72.403	-4.452	-4.452	0.000	0.000	0.000	0.000
134	A	177	THR	0	-0.001	0.020	77.055	0.011	0.011	0.000	0.000	0.000	0.000
135	A	178	THR	0	-0.030	-0.023	78.015	0.007	0.007	0.000	0.000	0.000	0.000
136	A	179	SER	0	0.009	0.000	80.964	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	180	THR	0	0.004	0.010	80.048	0.007	0.007	0.000	0.000	0.000	0.000
138	A	181	ILE	0	-0.020	0.016	83.485	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	182	ASP	-1	-0.774	-0.878	84.119	3.925	3.925	0.000	0.000	0.000	0.000
140	A	183	ALA	0	-0.013	-0.022	86.447	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	184	THR	0	-0.025	-0.028	88.472	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	185	ASP	-1	-0.867	-0.927	88.734	3.639	3.639	0.000	0.000	0.000	0.000
143	A	186	LEU	0	-0.089	-0.023	91.378	-0.045	-0.045	0.000	0.000	0.000	0.000
144	A	187	THR	0	-0.004	-0.039	94.155	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	188	LYS	1	0.833	0.924	96.818	-3.252	-3.252	0.000	0.000	0.000	0.000
146	A	189	TYR	0	0.008	-0.002	96.382	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	190	ASP	-1	-0.908	-0.941	98.289	3.188	3.188	0.000	0.000	0.000	0.000
148	A	191	THR	0	-0.033	-0.007	101.522	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	192	ALA	0	-0.028	-0.018	101.756	0.035	0.035	0.000	0.000	0.000	0.000
150	A	193	MET	0	-0.006	0.013	97.258	0.005	0.005	0.000	0.000	0.000	0.000
151	A	194	ALA	0	-0.010	-0.006	102.567	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	195	ALA	0	-0.010	-0.017	102.696	0.029	0.029	0.000	0.000	0.000	0.000
153	A	196	GLY	0	0.010	0.003	101.957	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	197	ASP	-1	-0.855	-0.919	101.340	3.156	3.156	0.000	0.000	0.000	0.000
155	A	198	LEU	0	-0.017	-0.011	93.824	0.018	0.018	0.000	0.000	0.000	0.000
156	A	199	THR	0	-0.052	-0.028	96.802	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	200	ILE	0	0.057	0.014	90.147	0.024	0.024	0.000	0.000	0.000	0.000
158	A	201	ASN	0	-0.018	-0.023	88.400	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	202	GLY	0	-0.009	-0.002	92.938	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	203	VAL	0	-0.046	-0.016	94.110	-0.042	-0.042	0.000	0.000	0.000	0.000
161	A	204	ASP	-1	-0.804	-0.909	96.173	3.269	3.269	0.000	0.000	0.000	0.000
162	A	205	VAL	0	-0.024	-0.008	94.205	0.016	0.016	0.000	0.000	0.000	0.000
163	A	206	GLY	0	-0.033	-0.007	96.778	0.004	0.004	0.000	0.000	0.000	0.000
164	A	207	LYS	1	0.765	0.862	100.087	-3.124	-3.124	0.000	0.000	0.000	0.000
165	A	208	ILE	0	-0.006	-0.009	96.166	0.031	0.031	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.837	-0.895	100.286	3.126	3.126	0.000	0.000	0.000	0.000
167	A	210	ALA	0	0.012	0.005	100.467	0.031	0.031	0.000	0.000	0.000	0.000
168	A	211	ALA	0	-0.027	0.006	97.224	0.000	0.000	0.000	0.000	0.000	0.000
169	A	212	SER	0	-0.011	-0.026	98.330	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	213	THR	0	-0.044	-0.026	94.076	0.021	0.021	0.000	0.000	0.000	0.000
171	A	214	ALA	0	0.069	0.031	92.654	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	215	GLN	0	0.030	0.006	89.003	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	216	GLU	-1	-0.845	-0.919	90.937	3.384	3.384	0.000	0.000	0.000	0.000
174	A	217	ARG	1	0.849	0.916	93.470	-3.319	-3.319	0.000	0.000	0.000	0.000
175	A	218	ALA	0	0.031	0.017	88.754	0.008	0.008	0.000	0.000	0.000	0.000
176	A	219	ALA	0	-0.027	-0.009	89.381	0.032	0.032	0.000	0.000	0.000	0.000
177	A	220	GLN	0	0.024	0.016	90.400	0.012	0.012	0.000	0.000	0.000	0.000
178	A	221	LEU	0	0.003	0.008	91.672	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	222	THR	0	-0.013	-0.021	86.144	0.027	0.027	0.000	0.000	0.000	0.000
180	A	223	GLU	-1	-0.885	-0.938	89.114	3.539	3.539	0.000	0.000	0.000	0.000
181	A	224	ALA	0	-0.043	-0.023	90.864	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	225	ILE	0	0.003	-0.002	88.567	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	226	ASN	0	-0.021	-0.034	85.354	0.018	0.018	0.000	0.000	0.000	0.000
184	A	227	ARG	1	0.845	0.931	88.782	-3.440	-3.440	0.000	0.000	0.000	0.000
185	A	228	VAL	0	0.058	0.029	91.605	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	229	SER	0	-0.005	-0.005	85.769	0.031	0.031	0.000	0.000	0.000	0.000
187	A	230	SER	0	-0.017	-0.017	86.682	0.016	0.016	0.000	0.000	0.000	0.000
188	A	231	GLN	0	-0.035	-0.008	87.685	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	232	THR	0	-0.025	-0.021	89.427	0.017	0.017	0.000	0.000	0.000	0.000
190	A	233	ASN	0	-0.011	-0.004	84.539	0.047	0.047	0.000	0.000	0.000	0.000
191	A	234	VAL	0	0.024	0.030	84.632	0.052	0.052	0.000	0.000	0.000	0.000
192	A	235	GLY	0	-0.009	0.022	83.698	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	236	ALA	0	0.013	0.006	84.030	0.020	0.020	0.000	0.000	0.000	0.000
194	A	237	SER	0	0.008	0.007	79.520	0.001	0.001	0.000	0.000	0.000	0.000
195	A	238	TYR	0	0.005	0.006	82.656	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	239	ASP	-1	-0.773	-0.847	78.242	4.171	4.171	0.000	0.000	0.000	0.000
197	A	240	LYS	1	0.877	0.924	81.077	-3.858	-3.858	0.000	0.000	0.000	0.000
198	A	241	THR	0	-0.064	-0.025	76.414	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	242	THR	0	-0.053	-0.063	77.263	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	243	GLY	0	-0.026	0.007	80.042	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	244	GLN	0	-0.047	-0.027	79.982	0.001	0.001	0.000	0.000	0.000	0.000
202	A	245	VAL	0	-0.034	-0.012	83.009	0.020	0.020	0.000	0.000	0.000	0.000
203	A	246	THR	0	-0.012	-0.008	79.443	0.008	0.008	0.000	0.000	0.000	0.000
204	A	247	LEU	0	-0.015	0.002	82.748	0.003	0.003	0.000	0.000	0.000	0.000
205	A	248	THR	0	-0.032	-0.029	78.477	0.070	0.070	0.000	0.000	0.000	0.000
206	A	249	SER	0	0.020	-0.004	81.284	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	250	ASN	0	0.007	-0.001	79.820	0.029	0.029	0.000	0.000	0.000	0.000
208	A	251	ALA	0	-0.040	-0.017	80.845	0.027	0.027	0.000	0.000	0.000	0.000
209	A	252	ALA	0	0.004	0.004	83.395	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	253	ILE	0	0.003	0.011	84.738	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	254	ALA	0	0.002	0.005	88.263	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	255	VAL	0	0.003	0.010	91.068	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	256	ALA	0	-0.011	-0.016	93.744	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	257	GLY	0	0.043	0.027	97.548	0.015	0.015	0.000	0.000	0.000	0.000
215	A	258	ALA	0	-0.035	-0.020	100.614	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	259	ALA	0	0.008	0.014	100.126	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	260	ASN	0	-0.014	-0.006	98.849	0.025	0.025	0.000	0.000	0.000	0.000
218	A	261	ASP	-1	-0.736	-0.837	98.600	3.280	3.280	0.000	0.000	0.000	0.000
219	A	262	ALA	0	0.017	0.014	93.159	0.007	0.007	0.000	0.000	0.000	0.000
220	A	263	THR	0	-0.045	-0.045	94.370	0.017	0.017	0.000	0.000	0.000	0.000
221	A	264	VAL	0	-0.028	-0.001	96.432	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	265	ALA	0	0.051	-0.007	96.009	0.013	0.013	0.000	0.000	0.000	0.000
223	A	266	GLY	0	0.012	0.010	91.986	0.029	0.029	0.000	0.000	0.000	0.000
224	A	267	TRP	0	-0.024	-0.038	86.517	0.018	0.018	0.000	0.000	0.000	0.000
225	A	268	ALA	0	-0.028	-0.001	92.656	-0.036	-0.036	0.000	0.000	0.000	0.000
226	A	269	ASN	0	-0.022	-0.037	94.117	0.046	0.046	0.000	0.000	0.000	0.000
227	A	270	ASN	0	-0.003	-0.008	89.742	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	271	ALA	0	-0.001	0.007	92.467	0.022	0.022	0.000	0.000	0.000	0.000
229	A	272	THR	0	-0.031	-0.020	88.129	0.011	0.011	0.000	0.000	0.000	0.000
230	A	273	THR	0	0.003	0.006	87.408	0.025	0.025	0.000	0.000	0.000	0.000
231	A	274	GLY	0	0.018	-0.001	84.355	0.023	0.023	0.000	0.000	0.000	0.000
232	A	275	THR	0	-0.037	-0.013	78.946	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	276	ALA	0	-0.009	-0.005	77.839	0.019	0.019	0.000	0.000	0.000	0.000
234	A	277	THR	0	0.006	-0.004	74.439	0.030	0.030	0.000	0.000	0.000	0.000
235	A	278	THR	0	0.000	-0.019	69.520	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	279	THR	0	-0.009	0.011	69.449	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	280	THR	0	-0.033	-0.027	64.170	0.008	0.008	0.000	0.000	0.000	0.000
238	A	281	GLY	0	-0.019	0.013	65.082	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	282	ILE	0	0.023	-0.009	65.238	-0.072	-0.072	0.000	0.000	0.000	0.000
240	A	283	ASN	0	0.004	-0.010	67.684	-0.078	-0.078	0.000	0.000	0.000	0.000
241	A	284	SER	0	-0.007	0.009	69.415	-0.063	-0.063	0.000	0.000	0.000	0.000
242	A	285	LEU	0	-0.077	-0.015	69.996	-0.073	-0.073	0.000	0.000	0.000	0.000
243	A	286	THR	0	0.009	0.002	73.484	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	287	VAL	0	0.017	0.004	75.860	0.005	0.005	0.000	0.000	0.000	0.000
245	A	288	SER	0	0.013	-0.005	78.536	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	289	SER	0	0.020	0.000	81.498	-0.063	-0.063	0.000	0.000	0.000	0.000
247	A	290	PHE	0	0.066	0.038	81.652	0.051	0.051	0.000	0.000	0.000	0.000
248	A	291	THR	0	0.030	0.003	81.084	0.051	0.051	0.000	0.000	0.000	0.000
249	A	292	ASN	0	-0.078	-0.020	78.552	0.005	0.005	0.000	0.000	0.000	0.000
250	A	293	ALA	0	0.059	0.032	77.160	0.072	0.072	0.000	0.000	0.000	0.000
251	A	294	GLN	0	0.012	-0.002	76.572	0.068	0.068	0.000	0.000	0.000	0.000
252	A	295	GLN	0	-0.019	-0.012	74.217	0.041	0.041	0.000	0.000	0.000	0.000
253	A	296	THR	0	-0.018	-0.020	72.404	0.099	0.099	0.000	0.000	0.000	0.000
254	A	297	ILE	0	-0.002	0.004	71.692	0.082	0.082	0.000	0.000	0.000	0.000
255	A	298	THR	0	-0.013	0.003	70.928	0.067	0.067	0.000	0.000	0.000	0.000
256	A	299	GLN	0	-0.007	-0.019	67.247	0.069	0.069	0.000	0.000	0.000	0.000
257	A	300	ILE	0	-0.001	-0.003	67.161	0.100	0.100	0.000	0.000	0.000	0.000
258	A	301	ASP	-1	-0.761	-0.836	66.042	4.813	4.813	0.000	0.000	0.000	0.000
259	A	302	ASN	0	-0.023	-0.005	64.898	0.159	0.159	0.000	0.000	0.000	0.000
260	A	303	ALA	0	0.021	0.009	62.872	0.103	0.103	0.000	0.000	0.000	0.000
261	A	304	LEU	0	-0.011	-0.005	61.375	0.121	0.121	0.000	0.000	0.000	0.000
262	A	305	LYS	1	0.829	0.916	60.417	-5.123	-5.123	0.000	0.000	0.000	0.000
263	A	306	ASP	-1	-0.828	-0.914	58.575	5.458	5.458	0.000	0.000	0.000	0.000
264	A	307	ILE	0	-0.023	-0.012	56.804	0.140	0.140	0.000	0.000	0.000	0.000
265	A	308	ASN	0	-0.007	-0.010	55.596	0.175	0.175	0.000	0.000	0.000	0.000
266	A	309	THR	0	-0.028	-0.015	53.974	0.096	0.096	0.000	0.000	0.000	0.000
267	A	310	ALA	0	0.014	0.011	52.376	0.130	0.130	0.000	0.000	0.000	0.000
268	A	311	ARG	1	0.923	0.954	50.859	-5.646	-5.646	0.000	0.000	0.000	0.000
269	A	312	ALA	0	-0.001	0.020	50.152	0.137	0.137	0.000	0.000	0.000	0.000
270	A	313	ASP	-1	-0.926	-0.954	47.941	6.667	6.667	0.000	0.000	0.000	0.000
271	A	314	LEU	0	-0.035	-0.028	46.238	0.224	0.224	0.000	0.000	0.000	0.000
272	A	315	GLY	0	0.067	0.043	45.520	0.171	0.171	0.000	0.000	0.000	0.000
273	A	316	ALA	0	-0.033	-0.016	44.892	0.181	0.181	0.000	0.000	0.000	0.000
274	A	317	VAL	0	-0.041	-0.029	40.518	0.235	0.235	0.000	0.000	0.000	0.000
275	A	318	GLN	0	0.001	-0.021	40.526	0.286	0.286	0.000	0.000	0.000	0.000
276	A	319	ASN	0	0.014	0.014	40.611	0.253	0.253	0.000	0.000	0.000	0.000
277	A	320	ARG	1	0.931	0.974	37.221	-8.121	-8.121	0.000	0.000	0.000	0.000
278	A	321	PHE	0	0.021	0.017	35.808	0.343	0.343	0.000	0.000	0.000	0.000
279	A	322	THR	0	0.025	0.008	35.641	0.276	0.276	0.000	0.000	0.000	0.000
280	A	323	SER	0	-0.051	-0.017	35.733	0.236	0.236	0.000	0.000	0.000	0.000
281	A	324	THR	0	-0.011	-0.030	31.217	0.326	0.326	0.000	0.000	0.000	0.000
282	A	325	VAL	0	0.008	-0.001	31.136	0.420	0.420	0.000	0.000	0.000	0.000
283	A	326	ALA	0	0.029	0.023	31.183	0.310	0.310	0.000	0.000	0.000	0.000
284	A	327	ASN	0	-0.001	-0.007	29.092	0.355	0.355	0.000	0.000	0.000	0.000
285	A	328	LEU	0	-0.037	-0.018	26.788	0.536	0.536	0.000	0.000	0.000	0.000
286	A	329	GLN	0	0.008	0.018	26.258	0.439	0.439	0.000	0.000	0.000	0.000
287	A	330	SER	0	0.045	0.037	26.421	0.441	0.441	0.000	0.000	0.000	0.000
288	A	331	MET	0	-0.034	-0.019	23.045	0.654	0.654	0.000	0.000	0.000	0.000
289	A	332	THR	0	-0.026	-0.035	21.866	0.843	0.843	0.000	0.000	0.000	0.000
290	A	333	GLU	-1	-0.920	-0.939	21.498	12.095	12.095	0.000	0.000	0.000	0.000
291	A	334	ASN	0	-0.044	-0.029	21.066	0.666	0.666	0.000	0.000	0.000	0.000
292	A	335	LEU	0	-0.042	-0.015	15.824	0.897	0.897	0.000	0.000	0.000	0.000
293	A	336	SER	0	-0.026	-0.036	16.661	1.064	1.064	0.000	0.000	0.000	0.000
294	A	337	SER	0	-0.064	-0.034	17.541	0.174	0.174	0.000	0.000	0.000	0.000
295	A	338	ALA	0	-0.040	0.003	14.046	0.451	0.451	0.000	0.000	0.000	0.000
296	A	339	LEU	0	-0.065	-0.025	11.325	3.097	3.097	0.000	0.000	0.000	0.000

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