FMO DATABASE

FMODB ID: 1748Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3259729.439903
FMO2-HF: Nuclear repulsion	3152609.331102
FMO2-HF: Total energy	-107120.108801
FMO2-MP2: Total energy	-107434.079971

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.
-61.818	-63.044	24.143	-11.78	-11.136	0.126

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 : -0.770 / q_NPA : -0.884

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	-0.004	-0.008	1.871	-30.402	-28.889	11.529	-6.751	-6.290	0.070
4	A	47	GLY	0	0.015	-0.005	1.771	-28.376	-32.189	12.567	-4.705	-4.049	0.053
5	A	48	LEU	0	0.001	0.016	3.466	-13.872	-12.908	0.048	-0.319	-0.694	0.003
6	A	49	ALA	0	0.061	0.033	5.218	-5.916	-5.806	-0.001	-0.005	-0.103	0.000
7	A	50	ILE	0	-0.070	-0.037	5.577	-6.475	-6.475	0.000	0.000	0.000	0.000
8	A	51	SER	0	0.030	0.005	6.431	-4.876	-4.876	0.000	0.000	0.000	0.000
9	A	52	ASP	-1	-0.902	-0.938	8.957	24.006	24.006	0.000	0.000	0.000	0.000
10	A	53	ARG	1	0.885	0.943	10.380	-28.399	-28.399	0.000	0.000	0.000	0.000
11	A	54	MET	0	0.000	-0.003	11.304	-1.910	-1.910	0.000	0.000	0.000	0.000
12	A	55	THR	0	0.007	-0.007	12.210	-2.297	-2.297	0.000	0.000	0.000	0.000
13	A	56	ALA	0	-0.035	-0.023	14.757	-1.503	-1.503	0.000	0.000	0.000	0.000
14	A	57	GLN	0	0.023	0.004	15.501	0.010	0.010	0.000	0.000	0.000	0.000
15	A	58	ILE	0	0.057	0.036	15.894	-1.091	-1.091	0.000	0.000	0.000	0.000
16	A	59	LYS	1	0.914	0.973	17.491	-16.452	-16.452	0.000	0.000	0.000	0.000
17	A	60	GLY	0	0.024	0.015	20.857	-0.756	-0.756	0.000	0.000	0.000	0.000
18	A	61	LEU	0	0.011	0.000	21.129	-0.689	-0.689	0.000	0.000	0.000	0.000
19	A	62	THR	0	-0.030	-0.030	22.547	-0.679	-0.679	0.000	0.000	0.000	0.000
20	A	63	GLN	0	-0.025	-0.010	25.045	-0.352	-0.352	0.000	0.000	0.000	0.000
21	A	64	ALA	0	-0.017	0.006	26.691	-0.509	-0.509	0.000	0.000	0.000	0.000
22	A	65	GLN	0	0.028	0.005	26.326	-0.768	-0.768	0.000	0.000	0.000	0.000
23	A	66	ARG	1	0.886	0.940	26.156	-11.320	-11.320	0.000	0.000	0.000	0.000
24	A	67	ASN	0	0.016	0.005	29.879	-0.416	-0.416	0.000	0.000	0.000	0.000
25	A	68	ALA	0	0.011	0.009	32.613	-0.308	-0.308	0.000	0.000	0.000	0.000
26	A	69	ASN	0	-0.048	-0.022	34.202	-0.342	-0.342	0.000	0.000	0.000	0.000
27	A	70	ASP	-1	-0.863	-0.919	35.524	8.490	8.490	0.000	0.000	0.000	0.000
28	A	71	GLY	0	-0.007	-0.003	37.109	-0.253	-0.253	0.000	0.000	0.000	0.000
29	A	72	ILE	0	-0.011	-0.011	38.264	-0.256	-0.256	0.000	0.000	0.000	0.000
30	A	73	SER	0	-0.051	-0.024	39.713	-0.281	-0.281	0.000	0.000	0.000	0.000
31	A	74	LEU	0	-0.036	0.004	41.633	-0.226	-0.226	0.000	0.000	0.000	0.000
32	A	75	ALA	0	-0.004	-0.012	43.008	-0.204	-0.204	0.000	0.000	0.000	0.000
33	A	76	GLN	0	0.030	0.004	42.629	-0.239	-0.239	0.000	0.000	0.000	0.000
34	A	77	THR	0	-0.057	-0.031	45.646	-0.198	-0.198	0.000	0.000	0.000	0.000
35	A	78	ALA	0	-0.007	-0.003	47.769	-0.169	-0.169	0.000	0.000	0.000	0.000
36	A	79	GLU	-1	-0.870	-0.936	48.912	6.388	6.388	0.000	0.000	0.000	0.000
37	A	80	GLY	0	0.015	0.005	50.473	-0.142	-0.142	0.000	0.000	0.000	0.000
38	A	81	ALA	0	0.004	0.005	52.308	-0.145	-0.145	0.000	0.000	0.000	0.000
39	A	82	LEU	0	0.004	-0.010	52.122	-0.146	-0.146	0.000	0.000	0.000	0.000
40	A	83	GLY	0	-0.004	-0.005	54.870	-0.116	-0.116	0.000	0.000	0.000	0.000
41	A	84	GLU	-1	-0.831	-0.909	56.644	5.373	5.373	0.000	0.000	0.000	0.000
42	A	85	ILE	0	-0.013	0.001	57.357	-0.128	-0.128	0.000	0.000	0.000	0.000
43	A	86	SER	0	-0.016	-0.006	59.023	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	87	ASN	0	-0.057	-0.042	59.573	-0.121	-0.121	0.000	0.000	0.000	0.000
45	A	88	ASN	0	-0.004	-0.017	62.287	-0.189	-0.189	0.000	0.000	0.000	0.000
46	A	89	LEU	0	0.019	0.011	62.194	-0.089	-0.089	0.000	0.000	0.000	0.000
47	A	90	GLN	0	0.011	-0.001	64.749	-0.147	-0.147	0.000	0.000	0.000	0.000
48	A	91	ARG	1	0.944	0.980	66.553	-4.844	-4.844	0.000	0.000	0.000	0.000
49	A	92	ILE	0	0.022	0.015	67.947	-0.079	-0.079	0.000	0.000	0.000	0.000
50	A	93	ARG	1	0.795	0.857	68.698	-4.717	-4.717	0.000	0.000	0.000	0.000
51	A	94	GLU	-1	-0.954	-0.974	71.396	4.456	4.456	0.000	0.000	0.000	0.000
52	A	95	LEU	0	0.033	0.016	72.763	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	96	ALA	0	0.018	0.004	74.405	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	97	VAL	0	-0.026	-0.008	74.905	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	98	GLN	0	-0.023	0.000	77.398	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	99	ALA	0	0.013	0.004	79.148	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	100	SER	0	-0.058	-0.037	79.137	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	101	ASN	0	-0.021	-0.003	81.776	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	102	GLY	0	0.031	0.010	84.590	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	103	THR	0	-0.028	-0.019	87.620	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	104	ASN	0	-0.102	-0.036	83.584	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	105	THR	0	-0.006	-0.031	87.324	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	106	GLN	0	-0.004	-0.016	84.484	0.021	0.021	0.000	0.000	0.000	0.000
64	A	107	THR	0	0.001	-0.002	85.703	0.049	0.049	0.000	0.000	0.000	0.000
65	A	108	ASP	-1	-0.819	-0.866	84.627	3.787	3.787	0.000	0.000	0.000	0.000
66	A	109	ARG	1	0.854	0.916	81.953	-3.762	-3.762	0.000	0.000	0.000	0.000
67	A	110	ASP	-1	-0.850	-0.922	80.898	3.951	3.951	0.000	0.000	0.000	0.000
68	A	111	ALA	0	-0.027	-0.010	80.476	0.051	0.051	0.000	0.000	0.000	0.000
69	A	112	LEU	0	0.030	0.013	78.125	0.057	0.057	0.000	0.000	0.000	0.000
70	A	113	GLN	0	0.052	0.022	74.590	0.062	0.062	0.000	0.000	0.000	0.000
71	A	114	ALA	0	-0.005	0.022	75.882	0.067	0.067	0.000	0.000	0.000	0.000
72	A	115	GLU	-1	-0.897	-0.950	73.798	4.369	4.369	0.000	0.000	0.000	0.000
73	A	116	VAL	0	-0.014	-0.013	72.090	0.092	0.092	0.000	0.000	0.000	0.000
74	A	117	THR	0	-0.003	-0.016	71.199	0.072	0.072	0.000	0.000	0.000	0.000
75	A	118	GLN	0	-0.027	-0.008	70.387	0.078	0.078	0.000	0.000	0.000	0.000
76	A	119	LEU	0	0.002	0.016	67.625	0.099	0.099	0.000	0.000	0.000	0.000
77	A	120	GLN	0	-0.022	-0.025	66.483	0.060	0.060	0.000	0.000	0.000	0.000
78	A	121	SER	0	-0.070	-0.045	66.041	0.080	0.080	0.000	0.000	0.000	0.000
79	A	122	GLU	-1	-0.773	-0.852	62.049	5.278	5.278	0.000	0.000	0.000	0.000
80	A	123	ILE	0	-0.019	-0.016	61.837	0.115	0.115	0.000	0.000	0.000	0.000
81	A	124	GLN	0	-0.020	-0.016	61.021	0.075	0.075	0.000	0.000	0.000	0.000
82	A	125	ARG	1	0.817	0.875	58.393	-5.245	-5.245	0.000	0.000	0.000	0.000
83	A	126	VAL	0	0.002	-0.002	56.625	0.121	0.121	0.000	0.000	0.000	0.000
84	A	127	ALA	0	0.006	0.019	56.372	0.149	0.149	0.000	0.000	0.000	0.000
85	A	128	GLU	-1	-0.918	-0.951	55.855	5.429	5.429	0.000	0.000	0.000	0.000
86	A	129	GLN	0	0.013	0.006	55.402	0.108	0.108	0.000	0.000	0.000	0.000
87	A	130	THR	0	-0.028	-0.023	50.981	0.124	0.124	0.000	0.000	0.000	0.000
88	A	131	SER	0	-0.037	-0.028	48.790	0.061	0.061	0.000	0.000	0.000	0.000
89	A	132	PHE	0	0.027	0.012	40.567	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	133	ASN	0	-0.016	-0.014	40.829	0.056	0.056	0.000	0.000	0.000	0.000
91	A	134	GLY	0	0.015	0.013	44.052	0.083	0.083	0.000	0.000	0.000	0.000
92	A	135	GLN	0	-0.016	-0.003	42.269	-0.114	-0.114	0.000	0.000	0.000	0.000
93	A	136	LYS	1	0.852	0.906	46.431	-6.000	-6.000	0.000	0.000	0.000	0.000
94	A	137	LEU	0	-0.032	-0.016	46.103	0.120	0.120	0.000	0.000	0.000	0.000
95	A	138	LEU	0	0.023	0.007	49.837	0.006	0.006	0.000	0.000	0.000	0.000
96	A	139	ASP	-1	-0.759	-0.829	53.252	6.017	6.017	0.000	0.000	0.000	0.000
97	A	140	GLY	0	0.048	0.019	53.883	-0.096	-0.096	0.000	0.000	0.000	0.000
98	A	141	SER	0	-0.087	-0.064	51.156	0.091	0.091	0.000	0.000	0.000	0.000
99	A	142	PHE	0	0.025	0.018	43.881	0.146	0.146	0.000	0.000	0.000	0.000
100	A	143	ASN	0	-0.053	-0.059	48.446	-0.078	-0.078	0.000	0.000	0.000	0.000
101	A	144	GLY	0	0.025	0.029	44.930	0.007	0.007	0.000	0.000	0.000	0.000
102	A	145	VAL	0	-0.035	-0.009	40.641	0.053	0.053	0.000	0.000	0.000	0.000
103	A	146	GLN	0	0.011	0.008	35.924	0.184	0.184	0.000	0.000	0.000	0.000
104	A	147	PHE	0	0.034	0.027	35.265	0.005	0.005	0.000	0.000	0.000	0.000
105	A	148	GLN	0	-0.026	-0.039	27.320	-0.213	-0.213	0.000	0.000	0.000	0.000
106	A	149	ILE	0	-0.032	-0.025	30.389	0.016	0.016	0.000	0.000	0.000	0.000
107	A	150	GLY	0	0.080	0.036	26.685	0.058	0.058	0.000	0.000	0.000	0.000
108	A	151	ALA	0	-0.040	-0.009	21.610	-0.115	-0.115	0.000	0.000	0.000	0.000
109	A	152	ASN	0	-0.086	-0.057	21.222	0.751	0.751	0.000	0.000	0.000	0.000
110	A	153	ALA	0	0.015	0.006	24.238	-0.535	-0.535	0.000	0.000	0.000	0.000
111	A	154	GLY	0	0.021	0.014	27.319	0.075	0.075	0.000	0.000	0.000	0.000
112	A	155	GLU	-1	-0.826	-0.884	24.531	12.901	12.901	0.000	0.000	0.000	0.000
113	A	156	THR	0	-0.038	-0.038	29.143	0.052	0.052	0.000	0.000	0.000	0.000
114	A	157	ILE	0	-0.018	0.000	32.678	-0.105	-0.105	0.000	0.000	0.000	0.000
115	A	158	GLY	0	-0.014	0.003	35.958	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	159	VAL	0	-0.012	-0.011	39.223	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	160	SER	0	0.029	-0.002	42.242	0.048	0.048	0.000	0.000	0.000	0.000
118	A	161	LYS	1	0.925	0.975	45.384	-6.327	-6.327	0.000	0.000	0.000	0.000
119	A	162	ILE	0	0.008	0.023	47.656	-0.051	-0.051	0.000	0.000	0.000	0.000
120	A	163	MET	0	-0.055	-0.016	50.656	-0.063	-0.063	0.000	0.000	0.000	0.000
121	A	164	ASN	0	0.034	-0.002	54.345	0.033	0.033	0.000	0.000	0.000	0.000
122	A	165	ALA	0	0.044	0.018	56.519	-0.102	-0.102	0.000	0.000	0.000	0.000
123	A	166	GLN	0	-0.003	0.004	57.959	-0.162	-0.162	0.000	0.000	0.000	0.000
124	A	167	THR	0	0.025	-0.001	60.747	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	168	ALA	0	-0.007	0.003	63.700	-0.068	-0.068	0.000	0.000	0.000	0.000
126	A	169	SER	0	-0.056	-0.020	60.341	0.000	0.000	0.000	0.000	0.000	0.000
127	A	170	LEU	0	-0.002	0.004	59.901	0.012	0.012	0.000	0.000	0.000	0.000
128	A	171	GLY	0	0.009	0.005	61.916	-0.098	-0.098	0.000	0.000	0.000	0.000
129	A	172	GLY	0	0.010	0.019	62.807	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	173	SER	0	-0.032	-0.037	63.566	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	174	LEU	0	0.008	0.016	66.598	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	175	THR	0	-0.002	0.002	70.184	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	176	ARG	1	0.850	0.934	72.324	-4.478	-4.478	0.000	0.000	0.000	0.000
134	A	177	THR	0	-0.024	0.002	76.858	0.009	0.009	0.000	0.000	0.000	0.000
135	A	178	THR	0	-0.033	-0.014	78.065	0.008	0.008	0.000	0.000	0.000	0.000
136	A	179	SER	0	0.031	0.005	81.119	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	180	THR	0	-0.011	-0.002	80.412	0.023	0.023	0.000	0.000	0.000	0.000
138	A	181	ILE	0	-0.017	0.024	83.849	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	182	ASP	-1	-0.788	-0.887	84.232	3.942	3.942	0.000	0.000	0.000	0.000
140	A	183	ALA	0	-0.038	-0.037	86.421	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	184	THR	0	-0.022	-0.028	88.493	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	185	ASP	-1	-0.836	-0.911	88.649	3.660	3.660	0.000	0.000	0.000	0.000
143	A	186	LEU	0	-0.071	-0.006	91.314	-0.046	-0.046	0.000	0.000	0.000	0.000
144	A	187	THR	0	-0.031	-0.055	94.152	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	188	LYS	1	0.823	0.913	96.645	-3.280	-3.280	0.000	0.000	0.000	0.000
146	A	189	TYR	0	0.010	0.002	96.269	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	190	ASP	-1	-0.878	-0.929	98.246	3.199	3.199	0.000	0.000	0.000	0.000
148	A	191	THR	0	-0.032	-0.012	101.790	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	192	ALA	0	-0.040	-0.013	101.722	0.035	0.035	0.000	0.000	0.000	0.000
150	A	193	MET	0	-0.007	0.012	97.553	0.004	0.004	0.000	0.000	0.000	0.000
151	A	194	ALA	0	-0.013	-0.014	102.910	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	195	ALA	0	-0.010	-0.011	102.567	0.031	0.031	0.000	0.000	0.000	0.000
153	A	196	GLY	0	0.008	0.003	101.739	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	197	ASP	-1	-0.864	-0.925	101.506	3.169	3.169	0.000	0.000	0.000	0.000
155	A	198	LEU	0	-0.019	-0.017	93.734	0.017	0.017	0.000	0.000	0.000	0.000
156	A	199	THR	0	-0.064	-0.035	96.632	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	200	ILE	0	0.055	0.008	90.089	0.026	0.026	0.000	0.000	0.000	0.000
158	A	201	ASN	0	-0.025	-0.025	88.139	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	202	GLY	0	-0.001	0.006	92.629	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	203	VAL	0	-0.046	-0.016	94.049	-0.042	-0.042	0.000	0.000	0.000	0.000
161	A	204	ASP	-1	-0.804	-0.914	95.985	3.293	3.293	0.000	0.000	0.000	0.000
162	A	205	VAL	0	-0.007	-0.001	94.144	0.021	0.021	0.000	0.000	0.000	0.000
163	A	206	GLY	0	-0.029	-0.005	96.469	0.008	0.008	0.000	0.000	0.000	0.000
164	A	207	LYS	1	0.754	0.861	99.849	-3.150	-3.150	0.000	0.000	0.000	0.000
165	A	208	ILE	0	-0.011	-0.010	96.266	0.024	0.024	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.818	-0.889	100.376	3.146	3.146	0.000	0.000	0.000	0.000
167	A	210	ALA	0	0.014	0.015	100.575	0.030	0.030	0.000	0.000	0.000	0.000
168	A	211	ALA	0	-0.029	0.008	96.901	0.001	0.001	0.000	0.000	0.000	0.000
169	A	212	SER	0	-0.008	-0.023	97.780	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	213	THR	0	-0.042	-0.033	93.826	0.020	0.020	0.000	0.000	0.000	0.000
171	A	214	ALA	0	0.051	0.029	92.583	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	215	GLN	0	0.051	0.018	88.567	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	216	GLU	-1	-0.824	-0.893	90.394	3.413	3.413	0.000	0.000	0.000	0.000
174	A	217	ARG	1	0.828	0.885	93.040	-3.327	-3.327	0.000	0.000	0.000	0.000
175	A	218	ALA	0	0.042	0.023	88.605	0.008	0.008	0.000	0.000	0.000	0.000
176	A	219	ALA	0	-0.028	-0.005	89.235	0.033	0.033	0.000	0.000	0.000	0.000
177	A	220	GLN	0	-0.009	-0.007	90.224	0.008	0.008	0.000	0.000	0.000	0.000
178	A	221	LEU	0	0.012	0.008	91.796	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	222	THR	0	-0.021	-0.021	86.042	0.029	0.029	0.000	0.000	0.000	0.000
180	A	223	GLU	-1	-0.827	-0.909	89.012	3.570	3.570	0.000	0.000	0.000	0.000
181	A	224	ALA	0	-0.030	-0.007	90.656	0.000	0.000	0.000	0.000	0.000	0.000
182	A	225	ILE	0	0.025	0.010	88.608	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	226	ASN	0	-0.021	-0.036	85.305	0.019	0.019	0.000	0.000	0.000	0.000
184	A	227	ARG	1	0.815	0.901	88.680	-3.460	-3.460	0.000	0.000	0.000	0.000
185	A	228	VAL	0	0.040	0.026	91.343	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	229	SER	0	-0.037	-0.025	85.632	0.035	0.035	0.000	0.000	0.000	0.000
187	A	230	SER	0	-0.012	-0.021	86.529	0.014	0.014	0.000	0.000	0.000	0.000
188	A	231	GLN	0	-0.024	0.000	87.541	0.002	0.002	0.000	0.000	0.000	0.000
189	A	232	THR	0	-0.024	-0.033	89.281	0.017	0.017	0.000	0.000	0.000	0.000
190	A	233	ASN	0	-0.027	-0.004	84.586	0.052	0.052	0.000	0.000	0.000	0.000
191	A	234	VAL	0	0.018	0.031	84.798	0.045	0.045	0.000	0.000	0.000	0.000
192	A	235	GLY	0	0.019	0.034	84.201	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	236	ALA	0	-0.002	0.006	84.257	0.020	0.020	0.000	0.000	0.000	0.000
194	A	237	SER	0	0.024	0.016	80.515	0.029	0.029	0.000	0.000	0.000	0.000
195	A	238	TYR	0	-0.022	-0.017	82.529	0.001	0.001	0.000	0.000	0.000	0.000
196	A	239	ASP	-1	-0.746	-0.820	78.316	4.184	4.184	0.000	0.000	0.000	0.000
197	A	240	LYS	1	0.864	0.925	80.771	-3.889	-3.889	0.000	0.000	0.000	0.000
198	A	241	THR	0	-0.076	-0.044	75.824	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	242	THR	0	-0.067	-0.068	77.258	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	243	GLY	0	-0.013	0.012	79.818	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	244	GLN	0	-0.053	-0.029	80.099	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	245	VAL	0	-0.034	-0.022	83.165	0.017	0.017	0.000	0.000	0.000	0.000
203	A	246	THR	0	-0.002	-0.006	79.478	0.005	0.005	0.000	0.000	0.000	0.000
204	A	247	LEU	0	-0.008	0.008	82.844	0.007	0.007	0.000	0.000	0.000	0.000
205	A	248	THR	0	-0.023	-0.024	78.726	0.076	0.076	0.000	0.000	0.000	0.000
206	A	249	SER	0	0.024	-0.002	81.206	-0.047	-0.047	0.000	0.000	0.000	0.000
207	A	250	ASN	0	0.021	0.006	79.631	0.033	0.033	0.000	0.000	0.000	0.000
208	A	251	ALA	0	-0.046	-0.022	80.649	0.030	0.030	0.000	0.000	0.000	0.000
209	A	252	ALA	0	-0.004	-0.005	83.341	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	253	ILE	0	0.012	0.016	84.886	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	254	ALA	0	0.006	0.003	88.283	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	255	VAL	0	-0.003	0.008	90.950	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	256	ALA	0	-0.020	-0.014	93.601	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	257	GLY	0	0.066	0.042	97.435	0.014	0.014	0.000	0.000	0.000	0.000
215	A	258	ALA	0	-0.026	-0.011	100.462	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	259	ALA	0	0.013	0.012	100.602	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	260	ASN	0	-0.035	-0.014	99.223	0.029	0.029	0.000	0.000	0.000	0.000
218	A	261	ASP	-1	-0.732	-0.822	98.626	3.317	3.317	0.000	0.000	0.000	0.000
219	A	262	ALA	0	0.036	0.019	93.265	0.006	0.006	0.000	0.000	0.000	0.000
220	A	263	THR	0	-0.042	-0.048	94.562	0.013	0.013	0.000	0.000	0.000	0.000
221	A	264	VAL	0	-0.028	0.000	96.570	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	265	ALA	0	0.041	0.000	96.050	0.009	0.009	0.000	0.000	0.000	0.000
223	A	266	GLY	0	0.023	0.007	91.955	0.030	0.030	0.000	0.000	0.000	0.000
224	A	267	TRP	0	-0.026	-0.042	86.541	0.016	0.016	0.000	0.000	0.000	0.000
225	A	268	ALA	0	-0.014	0.007	92.810	-0.034	-0.034	0.000	0.000	0.000	0.000
226	A	269	ASN	0	-0.042	-0.044	94.414	0.048	0.048	0.000	0.000	0.000	0.000
227	A	270	ASN	0	-0.003	-0.005	89.929	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	271	ALA	0	0.023	0.011	92.420	0.027	0.027	0.000	0.000	0.000	0.000
229	A	272	THR	0	-0.022	-0.013	88.288	0.012	0.012	0.000	0.000	0.000	0.000
230	A	273	THR	0	-0.019	-0.001	87.537	0.028	0.028	0.000	0.000	0.000	0.000
231	A	274	GLY	0	0.030	0.004	84.409	0.021	0.021	0.000	0.000	0.000	0.000
232	A	275	THR	0	-0.068	-0.029	78.883	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	276	ALA	0	0.012	0.012	77.590	0.013	0.013	0.000	0.000	0.000	0.000
234	A	277	THR	0	0.013	-0.002	74.695	0.030	0.030	0.000	0.000	0.000	0.000
235	A	278	THR	0	-0.012	-0.026	69.485	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	279	THR	0	-0.013	0.009	69.446	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	280	THR	0	-0.038	-0.039	64.063	0.015	0.015	0.000	0.000	0.000	0.000
238	A	281	GLY	0	-0.029	0.011	64.874	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	282	ILE	0	0.049	0.006	64.945	-0.068	-0.068	0.000	0.000	0.000	0.000
240	A	283	ASN	0	0.003	-0.008	67.599	-0.089	-0.089	0.000	0.000	0.000	0.000
241	A	284	SER	0	-0.011	0.012	69.327	-0.063	-0.063	0.000	0.000	0.000	0.000
242	A	285	LEU	0	-0.056	-0.007	69.753	-0.052	-0.052	0.000	0.000	0.000	0.000
243	A	286	THR	0	-0.014	-0.014	73.446	0.005	0.005	0.000	0.000	0.000	0.000
244	A	287	VAL	0	0.032	0.024	75.704	0.004	0.004	0.000	0.000	0.000	0.000
245	A	288	SER	0	0.030	0.007	78.371	-0.038	-0.038	0.000	0.000	0.000	0.000
246	A	289	SER	0	0.015	0.007	81.352	-0.067	-0.067	0.000	0.000	0.000	0.000
247	A	290	PHE	0	0.070	0.037	81.396	0.053	0.053	0.000	0.000	0.000	0.000
248	A	291	THR	0	0.017	0.006	80.967	0.050	0.050	0.000	0.000	0.000	0.000
249	A	292	ASN	0	-0.066	-0.016	78.436	0.004	0.004	0.000	0.000	0.000	0.000
250	A	293	ALA	0	0.058	0.034	77.019	0.071	0.071	0.000	0.000	0.000	0.000
251	A	294	GLN	0	0.020	0.003	76.295	0.074	0.074	0.000	0.000	0.000	0.000
252	A	295	GLN	0	-0.006	0.006	74.063	0.054	0.054	0.000	0.000	0.000	0.000
253	A	296	THR	0	-0.023	-0.033	72.341	0.097	0.097	0.000	0.000	0.000	0.000
254	A	297	ILE	0	-0.008	-0.005	71.544	0.082	0.082	0.000	0.000	0.000	0.000
255	A	298	THR	0	-0.011	-0.006	70.709	0.072	0.072	0.000	0.000	0.000	0.000
256	A	299	GLN	0	-0.011	-0.015	66.923	0.064	0.064	0.000	0.000	0.000	0.000
257	A	300	ILE	0	0.002	0.000	67.118	0.104	0.104	0.000	0.000	0.000	0.000
258	A	301	ASP	-1	-0.786	-0.849	65.973	4.825	4.825	0.000	0.000	0.000	0.000
259	A	302	ASN	0	-0.030	-0.009	64.739	0.172	0.172	0.000	0.000	0.000	0.000
260	A	303	ALA	0	0.030	0.014	62.779	0.101	0.101	0.000	0.000	0.000	0.000
261	A	304	LEU	0	-0.010	-0.007	61.301	0.124	0.124	0.000	0.000	0.000	0.000
262	A	305	LYS	1	0.818	0.904	60.274	-5.176	-5.176	0.000	0.000	0.000	0.000
263	A	306	ASP	-1	-0.811	-0.890	58.438	5.508	5.508	0.000	0.000	0.000	0.000
264	A	307	ILE	0	-0.027	-0.021	56.687	0.142	0.142	0.000	0.000	0.000	0.000
265	A	308	ASN	0	0.003	-0.003	55.534	0.169	0.169	0.000	0.000	0.000	0.000
266	A	309	THR	0	-0.039	-0.017	53.804	0.097	0.097	0.000	0.000	0.000	0.000
267	A	310	ALA	0	0.012	0.000	52.120	0.131	0.131	0.000	0.000	0.000	0.000
268	A	311	ARG	1	0.915	0.950	50.725	-5.653	-5.653	0.000	0.000	0.000	0.000
269	A	312	ALA	0	-0.003	0.019	50.039	0.140	0.140	0.000	0.000	0.000	0.000
270	A	313	ASP	-1	-0.925	-0.957	47.741	6.751	6.751	0.000	0.000	0.000	0.000
271	A	314	LEU	0	-0.024	-0.010	46.047	0.231	0.231	0.000	0.000	0.000	0.000
272	A	315	GLY	0	0.065	0.041	45.330	0.183	0.183	0.000	0.000	0.000	0.000
273	A	316	ALA	0	-0.015	0.000	44.828	0.188	0.188	0.000	0.000	0.000	0.000
274	A	317	VAL	0	-0.046	-0.033	40.428	0.246	0.246	0.000	0.000	0.000	0.000
275	A	318	GLN	0	0.006	-0.020	40.412	0.293	0.293	0.000	0.000	0.000	0.000
276	A	319	ASN	0	-0.020	-0.006	40.361	0.266	0.266	0.000	0.000	0.000	0.000
277	A	320	ARG	1	0.911	0.967	37.351	-8.132	-8.132	0.000	0.000	0.000	0.000
278	A	321	PHE	0	0.032	0.020	35.699	0.343	0.343	0.000	0.000	0.000	0.000
279	A	322	THR	0	0.012	-0.004	35.445	0.269	0.269	0.000	0.000	0.000	0.000
280	A	323	SER	0	-0.025	-0.010	35.492	0.271	0.271	0.000	0.000	0.000	0.000
281	A	324	THR	0	-0.013	-0.019	31.055	0.348	0.348	0.000	0.000	0.000	0.000
282	A	325	VAL	0	-0.001	-0.002	30.949	0.414	0.414	0.000	0.000	0.000	0.000
283	A	326	ALA	0	0.045	0.030	30.799	0.320	0.320	0.000	0.000	0.000	0.000
284	A	327	ASN	0	-0.040	-0.028	28.857	0.502	0.502	0.000	0.000	0.000	0.000
285	A	328	LEU	0	-0.031	-0.016	26.607	0.549	0.549	0.000	0.000	0.000	0.000
286	A	329	GLN	0	0.002	0.024	25.902	0.444	0.444	0.000	0.000	0.000	0.000
287	A	330	SER	0	0.063	0.045	25.807	0.531	0.531	0.000	0.000	0.000	0.000
288	A	331	MET	0	-0.032	-0.014	22.790	0.700	0.700	0.000	0.000	0.000	0.000
289	A	332	THR	0	-0.026	-0.035	21.580	0.845	0.845	0.000	0.000	0.000	0.000
290	A	333	GLU	-1	-0.904	-0.939	21.122	12.207	12.207	0.000	0.000	0.000	0.000
291	A	334	ASN	0	-0.042	-0.024	20.745	0.800	0.800	0.000	0.000	0.000	0.000
292	A	335	LEU	0	-0.029	-0.014	15.324	0.890	0.890	0.000	0.000	0.000	0.000
293	A	336	SER	0	-0.025	-0.040	16.313	1.121	1.121	0.000	0.000	0.000	0.000
294	A	337	SER	0	-0.071	-0.047	16.896	0.313	0.313	0.000	0.000	0.000	0.000
295	A	338	ALA	0	-0.042	0.000	13.977	0.374	0.374	0.000	0.000	0.000	0.000
296	A	339	LEU	0	-0.078	-0.030	11.112	3.023	3.023	0.000	0.000	0.000	0.000

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