FMO DATABASE

FMODB ID: G6NZ1

Calculation Name: 3K8V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K8V

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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3559397.613982
FMO2-HF: Nuclear repulsion	3441961.326844
FMO2-HF: Total energy	-117436.287138
FMO2-MP2: Total energy	-117781.107915

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.
-5.836	0.41899999999992	0.804	-2.882	-4.174	0.027

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 : -0.832 / q_NPA : -0.933

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	-0.002	-0.012	3.831	-6.935	-5.324	0.006	-0.710	-0.907	0.003
4	A	47	GLY	0	0.060	0.037	2.660	-12.165	-9.331	0.753	-1.655	-1.931	0.019
5	A	48	LEU	0	0.033	0.006	3.536	-12.709	-10.965	0.046	-0.513	-1.276	0.005
6	A	49	ALA	0	-0.002	0.001	5.375	-7.417	-7.351	-0.001	-0.004	-0.060	0.000
7	A	50	ILE	0	-0.030	-0.018	7.204	-4.811	-4.811	0.000	0.000	0.000	0.000
8	A	51	SER	0	0.028	0.014	5.878	-6.077	-6.077	0.000	0.000	0.000	0.000
9	A	52	ASP	-1	-0.912	-0.955	8.467	22.752	22.752	0.000	0.000	0.000	0.000
10	A	53	ARG	1	0.963	0.974	10.922	-26.349	-26.349	0.000	0.000	0.000	0.000
11	A	54	MET	0	-0.023	0.000	11.248	-2.508	-2.508	0.000	0.000	0.000	0.000
12	A	55	THR	0	-0.007	0.009	12.394	-1.950	-1.950	0.000	0.000	0.000	0.000
13	A	56	ALA	0	-0.003	0.008	14.581	-1.533	-1.533	0.000	0.000	0.000	0.000
14	A	57	GLN	0	0.011	0.001	16.339	-1.744	-1.744	0.000	0.000	0.000	0.000
15	A	58	ILE	0	0.038	0.026	15.521	-1.019	-1.019	0.000	0.000	0.000	0.000
16	A	59	LYS	1	0.942	0.979	17.606	-18.465	-18.465	0.000	0.000	0.000	0.000
17	A	60	GLY	0	0.023	0.015	20.383	-0.813	-0.813	0.000	0.000	0.000	0.000
18	A	61	LEU	0	-0.001	-0.015	21.508	-0.788	-0.788	0.000	0.000	0.000	0.000
19	A	62	THR	0	0.007	-0.013	22.394	-0.628	-0.628	0.000	0.000	0.000	0.000
20	A	63	GLN	0	-0.038	-0.030	24.831	-0.955	-0.955	0.000	0.000	0.000	0.000
21	A	64	ALA	0	0.010	0.033	26.288	-0.549	-0.549	0.000	0.000	0.000	0.000
22	A	65	GLN	0	0.037	0.021	27.719	-0.135	-0.135	0.000	0.000	0.000	0.000
23	A	66	ARG	1	0.905	0.954	29.245	-10.604	-10.604	0.000	0.000	0.000	0.000
24	A	67	ASN	0	-0.006	-0.008	30.108	-0.471	-0.471	0.000	0.000	0.000	0.000
25	A	68	ALA	0	0.001	0.000	32.063	-0.347	-0.347	0.000	0.000	0.000	0.000
26	A	69	ASN	0	0.006	-0.016	32.897	-0.555	-0.555	0.000	0.000	0.000	0.000
27	A	70	ASP	-1	-0.922	-0.954	35.326	8.828	8.828	0.000	0.000	0.000	0.000
28	A	71	GLY	0	-0.012	-0.009	36.657	-0.283	-0.283	0.000	0.000	0.000	0.000
29	A	72	ILE	0	-0.069	-0.028	36.737	-0.266	-0.266	0.000	0.000	0.000	0.000
30	A	73	SER	0	0.009	0.012	39.630	-0.268	-0.268	0.000	0.000	0.000	0.000
31	A	74	LEU	0	-0.017	0.013	41.413	-0.233	-0.233	0.000	0.000	0.000	0.000
32	A	75	ALA	0	0.019	0.001	42.730	-0.213	-0.213	0.000	0.000	0.000	0.000
33	A	76	GLN	0	0.034	0.008	43.658	-0.102	-0.102	0.000	0.000	0.000	0.000
34	A	77	THR	0	-0.047	-0.013	45.594	-0.196	-0.196	0.000	0.000	0.000	0.000
35	A	78	ALA	0	-0.017	-0.019	47.279	-0.173	-0.173	0.000	0.000	0.000	0.000
36	A	79	GLU	-1	-0.893	-0.959	48.564	6.205	6.205	0.000	0.000	0.000	0.000
37	A	80	GLY	0	0.065	0.027	50.133	-0.147	-0.147	0.000	0.000	0.000	0.000
38	A	81	ALA	0	-0.019	-0.004	51.950	-0.148	-0.148	0.000	0.000	0.000	0.000
39	A	82	LEU	0	-0.006	-0.012	51.758	-0.156	-0.156	0.000	0.000	0.000	0.000
40	A	83	GLY	0	-0.001	0.002	54.497	-0.131	-0.131	0.000	0.000	0.000	0.000
41	A	84	GLU	-1	-0.877	-0.940	56.281	5.470	5.470	0.000	0.000	0.000	0.000
42	A	85	ILE	0	-0.036	-0.010	56.929	-0.135	-0.135	0.000	0.000	0.000	0.000
43	A	86	SER	0	-0.002	-0.005	58.780	-0.129	-0.129	0.000	0.000	0.000	0.000
44	A	87	ASN	0	-0.028	-0.017	59.600	-0.132	-0.132	0.000	0.000	0.000	0.000
45	A	88	ASN	0	-0.004	-0.014	61.826	-0.174	-0.174	0.000	0.000	0.000	0.000
46	A	89	LEU	0	0.026	0.006	61.887	-0.097	-0.097	0.000	0.000	0.000	0.000
47	A	90	GLN	0	-0.018	-0.008	63.250	-0.176	-0.176	0.000	0.000	0.000	0.000
48	A	91	ARG	1	0.964	1.003	64.801	-5.071	-5.071	0.000	0.000	0.000	0.000
49	A	92	ILE	0	0.022	0.014	67.216	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	93	ARG	1	0.806	0.881	68.163	-4.781	-4.781	0.000	0.000	0.000	0.000
51	A	94	GLU	-1	-0.945	-0.979	70.708	4.503	4.503	0.000	0.000	0.000	0.000
52	A	95	LEU	0	0.032	0.014	72.470	-0.083	-0.083	0.000	0.000	0.000	0.000
53	A	96	ALA	0	-0.014	-0.007	73.831	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	97	VAL	0	-0.034	-0.014	74.207	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	98	GLN	0	0.002	0.010	76.866	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	99	ALA	0	0.045	0.013	78.493	-0.075	-0.075	0.000	0.000	0.000	0.000
57	A	100	SER	0	-0.086	-0.051	78.886	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	101	ASN	0	0.001	0.037	81.480	-0.078	-0.078	0.000	0.000	0.000	0.000
59	A	102	GLY	0	0.012	-0.005	83.993	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	103	THR	0	-0.095	-0.073	87.334	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	104	ASN	0	-0.054	0.000	82.842	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	105	THR	0	0.008	0.008	87.109	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	106	GLN	0	0.037	0.003	84.203	0.008	0.008	0.000	0.000	0.000	0.000
64	A	107	THR	0	0.026	0.009	85.292	0.032	0.032	0.000	0.000	0.000	0.000
65	A	108	ASP	-1	-0.843	-0.921	84.458	3.841	3.841	0.000	0.000	0.000	0.000
66	A	109	ARG	1	0.835	0.914	81.777	-3.785	-3.785	0.000	0.000	0.000	0.000
67	A	110	ASP	-1	-0.864	-0.934	80.563	3.988	3.988	0.000	0.000	0.000	0.000
68	A	111	ALA	0	-0.024	-0.004	80.242	0.051	0.051	0.000	0.000	0.000	0.000
69	A	112	LEU	0	0.009	0.010	77.612	0.060	0.060	0.000	0.000	0.000	0.000
70	A	113	GLN	0	0.071	0.030	74.507	0.071	0.071	0.000	0.000	0.000	0.000
71	A	114	ALA	0	-0.005	0.007	75.557	0.063	0.063	0.000	0.000	0.000	0.000
72	A	115	GLU	-1	-0.907	-0.952	72.402	4.555	4.555	0.000	0.000	0.000	0.000
73	A	116	VAL	0	-0.017	-0.015	71.461	0.093	0.093	0.000	0.000	0.000	0.000
74	A	117	THR	0	-0.024	-0.018	70.707	0.076	0.076	0.000	0.000	0.000	0.000
75	A	118	GLN	0	-0.038	-0.013	69.471	0.102	0.102	0.000	0.000	0.000	0.000
76	A	119	LEU	0	0.015	-0.003	67.143	0.101	0.101	0.000	0.000	0.000	0.000
77	A	120	GLN	0	-0.029	-0.014	65.977	0.078	0.078	0.000	0.000	0.000	0.000
78	A	121	SER	0	-0.011	-0.003	65.580	0.077	0.077	0.000	0.000	0.000	0.000
79	A	122	GLU	-1	-0.809	-0.891	61.395	5.413	5.413	0.000	0.000	0.000	0.000
80	A	123	ILE	0	-0.028	-0.021	61.221	0.113	0.113	0.000	0.000	0.000	0.000
81	A	124	GLN	0	-0.011	-0.024	60.534	0.082	0.082	0.000	0.000	0.000	0.000
82	A	125	ARG	1	0.849	0.902	57.876	-5.410	-5.410	0.000	0.000	0.000	0.000
83	A	126	VAL	0	0.008	0.021	56.213	0.130	0.130	0.000	0.000	0.000	0.000
84	A	127	ALA	0	0.002	0.041	55.971	0.158	0.158	0.000	0.000	0.000	0.000
85	A	128	GLU	-1	-0.915	-0.947	55.741	5.507	5.507	0.000	0.000	0.000	0.000
86	A	129	GLN	0	-0.041	-0.026	55.381	0.128	0.128	0.000	0.000	0.000	0.000
87	A	130	THR	0	-0.052	-0.062	50.813	0.123	0.123	0.000	0.000	0.000	0.000
88	A	131	SER	0	-0.043	-0.029	48.641	0.080	0.080	0.000	0.000	0.000	0.000
89	A	132	PHE	0	0.044	0.029	40.636	0.004	0.004	0.000	0.000	0.000	0.000
90	A	133	ASN	0	-0.014	-0.014	40.300	-0.069	-0.069	0.000	0.000	0.000	0.000
91	A	134	GLY	0	0.025	0.012	43.706	0.109	0.109	0.000	0.000	0.000	0.000
92	A	135	GLN	0	-0.053	-0.013	41.504	0.004	0.004	0.000	0.000	0.000	0.000
93	A	136	LYS	1	0.933	0.959	46.530	-6.125	-6.125	0.000	0.000	0.000	0.000
94	A	137	LEU	0	-0.029	-0.018	45.826	0.104	0.104	0.000	0.000	0.000	0.000
95	A	138	LEU	0	-0.010	-0.006	49.563	0.005	0.005	0.000	0.000	0.000	0.000
96	A	139	ASP	-1	-0.772	-0.854	52.725	6.106	6.106	0.000	0.000	0.000	0.000
97	A	140	GLY	0	-0.003	-0.015	53.432	-0.096	-0.096	0.000	0.000	0.000	0.000
98	A	141	SER	0	-0.110	-0.057	51.051	0.084	0.084	0.000	0.000	0.000	0.000
99	A	142	PHE	0	0.035	0.025	43.264	0.162	0.162	0.000	0.000	0.000	0.000
100	A	143	ASN	0	-0.026	-0.036	46.230	-0.145	-0.145	0.000	0.000	0.000	0.000
101	A	144	GLY	0	0.009	0.010	44.149	0.033	0.033	0.000	0.000	0.000	0.000
102	A	145	VAL	0	-0.031	-0.005	39.692	0.037	0.037	0.000	0.000	0.000	0.000
103	A	146	GLN	0	0.016	0.001	35.622	-0.148	-0.148	0.000	0.000	0.000	0.000
104	A	147	PHE	0	-0.004	0.011	34.207	0.071	0.071	0.000	0.000	0.000	0.000
105	A	148	GLN	0	-0.054	-0.066	26.435	-0.273	-0.273	0.000	0.000	0.000	0.000
106	A	149	ILE	0	-0.006	-0.017	29.779	0.041	0.041	0.000	0.000	0.000	0.000
107	A	150	GLY	0	0.084	0.046	26.085	0.114	0.114	0.000	0.000	0.000	0.000
108	A	151	ALA	0	-0.043	-0.005	21.047	-0.084	-0.084	0.000	0.000	0.000	0.000
109	A	152	ASN	0	-0.045	-0.008	20.846	0.641	0.641	0.000	0.000	0.000	0.000
110	A	153	ALA	0	0.035	0.021	23.915	-0.544	-0.544	0.000	0.000	0.000	0.000
111	A	154	GLY	0	0.016	0.007	26.870	0.058	0.058	0.000	0.000	0.000	0.000
112	A	155	GLU	-1	-0.876	-0.935	24.780	12.792	12.792	0.000	0.000	0.000	0.000
113	A	156	THR	0	-0.029	-0.022	29.113	-0.110	-0.110	0.000	0.000	0.000	0.000
114	A	157	ILE	0	0.001	0.003	32.461	-0.129	-0.129	0.000	0.000	0.000	0.000
115	A	158	GLY	0	-0.028	-0.007	35.541	0.003	0.003	0.000	0.000	0.000	0.000
116	A	159	VAL	0	-0.015	-0.005	38.935	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	160	SER	0	0.004	-0.008	41.779	0.053	0.053	0.000	0.000	0.000	0.000
118	A	161	LYS	1	0.970	0.985	44.846	-6.612	-6.612	0.000	0.000	0.000	0.000
119	A	162	ILE	0	0.005	0.013	46.837	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	163	MET	0	-0.024	0.000	50.106	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	164	ASN	0	0.056	0.008	53.865	0.051	0.051	0.000	0.000	0.000	0.000
122	A	165	ALA	0	-0.027	-0.012	56.178	-0.097	-0.097	0.000	0.000	0.000	0.000
123	A	166	GLN	0	0.062	0.039	57.659	-0.173	-0.173	0.000	0.000	0.000	0.000
124	A	167	THR	0	0.007	0.020	60.342	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	168	ALA	0	-0.012	-0.001	63.555	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	169	SER	0	-0.038	-0.034	60.215	0.004	0.004	0.000	0.000	0.000	0.000
127	A	170	LEU	0	-0.016	-0.024	60.099	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	171	GLY	0	0.031	0.036	61.497	-0.101	-0.101	0.000	0.000	0.000	0.000
129	A	172	GLY	0	-0.001	0.026	63.029	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	173	SER	0	-0.030	-0.037	63.787	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	174	LEU	0	0.073	0.042	66.942	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	175	THR	0	-0.035	-0.020	70.531	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	176	ARG	1	0.878	0.949	73.527	-4.426	-4.426	0.000	0.000	0.000	0.000
134	A	177	THR	0	-0.013	0.009	77.116	0.018	0.018	0.000	0.000	0.000	0.000
135	A	178	THR	0	-0.043	-0.020	77.900	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	179	SER	0	0.029	-0.001	81.094	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	180	THR	0	0.012	0.017	80.587	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	181	ILE	0	-0.001	0.031	83.789	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	182	ASP	-1	-0.826	-0.926	85.040	3.901	3.901	0.000	0.000	0.000	0.000
140	A	183	ALA	0	0.012	-0.008	86.924	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	184	THR	0	-0.068	-0.034	88.614	-0.070	-0.070	0.000	0.000	0.000	0.000
142	A	185	ASP	-1	-0.867	-0.934	89.345	3.655	3.655	0.000	0.000	0.000	0.000
143	A	186	LEU	0	-0.095	-0.022	91.706	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	187	THR	0	-0.009	-0.041	94.493	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	188	LYS	1	0.891	0.961	97.252	-3.290	-3.290	0.000	0.000	0.000	0.000
146	A	189	TYR	0	-0.014	-0.007	96.692	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	190	ASP	-1	-0.909	-0.951	98.637	3.203	3.203	0.000	0.000	0.000	0.000
148	A	191	THR	0	-0.043	-0.014	102.165	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	192	ALA	0	-0.050	-0.021	101.839	0.036	0.036	0.000	0.000	0.000	0.000
150	A	193	MET	0	0.019	0.023	97.032	0.004	0.004	0.000	0.000	0.000	0.000
151	A	194	ALA	0	-0.026	-0.002	102.468	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	195	ALA	0	-0.012	-0.013	101.970	0.018	0.018	0.000	0.000	0.000	0.000
153	A	196	GLY	0	0.007	0.010	101.569	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	197	ASP	-1	-0.875	-0.933	101.352	3.185	3.185	0.000	0.000	0.000	0.000
155	A	198	LEU	0	0.011	0.000	93.707	0.015	0.015	0.000	0.000	0.000	0.000
156	A	199	THR	0	-0.061	-0.043	96.678	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	200	ILE	0	0.038	-0.001	89.948	0.022	0.022	0.000	0.000	0.000	0.000
158	A	201	ASN	0	-0.047	-0.044	88.255	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	202	GLY	0	-0.012	-0.004	92.791	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	203	VAL	0	-0.025	-0.008	93.608	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	204	ASP	-1	-0.821	-0.918	95.685	3.311	3.311	0.000	0.000	0.000	0.000
162	A	205	VAL	0	-0.006	0.003	93.858	0.020	0.020	0.000	0.000	0.000	0.000
163	A	206	GLY	0	-0.024	-0.003	96.345	0.007	0.007	0.000	0.000	0.000	0.000
164	A	207	LYS	1	0.821	0.894	99.697	-3.199	-3.199	0.000	0.000	0.000	0.000
165	A	208	ILE	0	-0.036	-0.030	95.847	0.032	0.032	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.852	-0.911	99.902	3.180	3.180	0.000	0.000	0.000	0.000
167	A	210	ALA	0	-0.010	-0.015	100.412	0.029	0.029	0.000	0.000	0.000	0.000
168	A	211	ALA	0	-0.007	0.023	97.196	0.009	0.009	0.000	0.000	0.000	0.000
169	A	212	SER	0	-0.044	-0.034	98.222	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	213	THR	0	-0.004	-0.004	94.321	0.018	0.018	0.000	0.000	0.000	0.000
171	A	214	ALA	0	0.082	0.034	93.009	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	215	GLN	0	0.029	0.000	89.230	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	216	GLU	-1	-0.854	-0.927	90.917	3.430	3.430	0.000	0.000	0.000	0.000
174	A	217	ARG	1	0.847	0.932	93.444	-3.355	-3.355	0.000	0.000	0.000	0.000
175	A	218	ALA	0	0.044	0.015	88.875	0.009	0.009	0.000	0.000	0.000	0.000
176	A	219	ALA	0	-0.026	-0.007	89.331	0.033	0.033	0.000	0.000	0.000	0.000
177	A	220	GLN	0	0.054	0.024	90.378	0.013	0.013	0.000	0.000	0.000	0.000
178	A	221	LEU	0	-0.012	-0.004	91.645	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	222	THR	0	-0.044	-0.027	85.957	0.031	0.031	0.000	0.000	0.000	0.000
180	A	223	GLU	-1	-0.935	-0.980	88.894	3.591	3.591	0.000	0.000	0.000	0.000
181	A	224	ALA	0	-0.072	-0.018	90.577	0.002	0.002	0.000	0.000	0.000	0.000
182	A	225	ILE	0	0.014	0.007	88.082	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	226	ASN	0	-0.035	-0.047	84.871	0.017	0.017	0.000	0.000	0.000	0.000
184	A	227	ARG	1	0.925	0.971	88.284	-3.473	-3.473	0.000	0.000	0.000	0.000
185	A	228	VAL	0	0.023	0.026	91.024	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	229	SER	0	-0.005	0.014	85.230	0.030	0.030	0.000	0.000	0.000	0.000
187	A	230	SER	0	-0.028	-0.028	86.019	0.013	0.013	0.000	0.000	0.000	0.000
188	A	231	GLN	0	-0.011	-0.002	87.035	0.043	0.043	0.000	0.000	0.000	0.000
189	A	232	THR	0	-0.021	0.001	88.932	0.007	0.007	0.000	0.000	0.000	0.000
190	A	233	ASN	0	0.002	0.007	84.247	0.033	0.033	0.000	0.000	0.000	0.000
191	A	234	VAL	0	0.026	0.026	84.242	0.055	0.055	0.000	0.000	0.000	0.000
192	A	235	GLY	0	-0.041	-0.011	83.451	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	236	ALA	0	0.037	0.006	83.795	0.018	0.018	0.000	0.000	0.000	0.000
194	A	237	SER	0	0.002	0.000	80.097	0.034	0.034	0.000	0.000	0.000	0.000
195	A	238	TYR	0	-0.009	0.014	82.142	0.005	0.005	0.000	0.000	0.000	0.000
196	A	239	ASP	-1	-0.835	-0.928	77.768	4.239	4.239	0.000	0.000	0.000	0.000
197	A	240	LYS	1	0.886	0.928	80.954	-3.972	-3.972	0.000	0.000	0.000	0.000
198	A	241	THR	0	-0.027	0.003	76.418	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	242	THR	0	-0.036	-0.022	77.896	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	243	GLY	0	0.022	0.017	80.909	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	244	GLN	0	0.009	0.012	79.942	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	245	VAL	0	-0.015	-0.001	82.956	0.026	0.026	0.000	0.000	0.000	0.000
203	A	246	THR	0	-0.012	-0.008	79.620	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	247	LEU	0	-0.026	-0.009	82.720	0.008	0.008	0.000	0.000	0.000	0.000
205	A	248	THR	0	-0.029	-0.021	79.289	0.065	0.065	0.000	0.000	0.000	0.000
206	A	249	SER	0	0.041	0.002	81.226	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	250	ASN	0	-0.020	-0.015	79.437	0.014	0.014	0.000	0.000	0.000	0.000
208	A	251	ALA	0	-0.013	-0.008	80.590	0.023	0.023	0.000	0.000	0.000	0.000
209	A	252	ALA	0	-0.005	-0.006	83.431	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	253	ILE	0	0.011	0.014	84.752	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	254	ALA	0	0.005	0.011	88.426	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	255	VAL	0	-0.005	-0.001	91.331	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	256	ALA	0	0.008	0.005	93.997	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	257	GLY	0	0.041	0.031	97.779	0.017	0.017	0.000	0.000	0.000	0.000
215	A	258	ALA	0	-0.025	-0.021	100.750	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	259	ALA	0	0.007	0.007	100.445	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	260	ASN	0	-0.012	0.002	99.306	0.033	0.033	0.000	0.000	0.000	0.000
218	A	261	ASP	-1	-0.776	-0.878	99.157	3.288	3.288	0.000	0.000	0.000	0.000
219	A	262	ALA	0	0.006	0.005	93.702	0.008	0.008	0.000	0.000	0.000	0.000
220	A	263	THR	0	-0.071	-0.049	94.951	0.013	0.013	0.000	0.000	0.000	0.000
221	A	264	VAL	0	0.022	0.020	96.946	0.000	0.000	0.000	0.000	0.000	0.000
222	A	265	ALA	0	0.046	0.000	96.120	0.011	0.011	0.000	0.000	0.000	0.000
223	A	266	GLY	0	0.014	0.014	92.256	0.029	0.029	0.000	0.000	0.000	0.000
224	A	267	TRP	0	-0.061	-0.052	86.882	0.016	0.016	0.000	0.000	0.000	0.000
225	A	268	ALA	0	-0.010	0.002	93.027	-0.032	-0.032	0.000	0.000	0.000	0.000
226	A	269	ASN	0	-0.040	-0.047	94.655	0.059	0.059	0.000	0.000	0.000	0.000
227	A	270	ASN	0	-0.019	-0.022	91.103	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	271	ALA	0	0.024	0.022	93.033	0.020	0.020	0.000	0.000	0.000	0.000
229	A	272	THR	0	-0.035	-0.017	88.530	0.016	0.016	0.000	0.000	0.000	0.000
230	A	273	THR	0	-0.013	0.007	87.748	0.023	0.023	0.000	0.000	0.000	0.000
231	A	274	GLY	0	0.036	0.006	84.677	0.023	0.023	0.000	0.000	0.000	0.000
232	A	275	THR	0	-0.023	-0.005	79.564	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	276	ALA	0	-0.006	0.005	77.910	0.026	0.026	0.000	0.000	0.000	0.000
234	A	277	THR	0	0.000	-0.013	74.802	0.013	0.013	0.000	0.000	0.000	0.000
235	A	278	THR	0	-0.022	-0.018	69.681	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	279	THR	0	-0.033	-0.008	69.893	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	280	THR	0	-0.054	-0.024	63.463	0.021	0.021	0.000	0.000	0.000	0.000
238	A	281	GLY	0	0.019	0.017	64.652	-0.031	-0.031	0.000	0.000	0.000	0.000
239	A	282	ILE	0	0.009	-0.025	65.412	-0.073	-0.073	0.000	0.000	0.000	0.000
240	A	283	ASN	0	0.027	0.000	67.362	-0.073	-0.073	0.000	0.000	0.000	0.000
241	A	284	SER	0	-0.038	-0.004	69.072	-0.067	-0.067	0.000	0.000	0.000	0.000
242	A	285	LEU	0	-0.035	-0.002	69.653	-0.064	-0.064	0.000	0.000	0.000	0.000
243	A	286	THR	0	0.004	-0.007	73.095	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	287	VAL	0	0.010	-0.007	75.143	0.003	0.003	0.000	0.000	0.000	0.000
245	A	288	SER	0	0.012	0.005	77.817	-0.054	-0.054	0.000	0.000	0.000	0.000
246	A	289	SER	0	0.018	0.005	80.964	-0.063	-0.063	0.000	0.000	0.000	0.000
247	A	290	PHE	0	0.087	0.042	81.025	0.054	0.054	0.000	0.000	0.000	0.000
248	A	291	THR	0	0.016	0.000	80.672	0.044	0.044	0.000	0.000	0.000	0.000
249	A	292	ASN	0	-0.012	0.004	77.853	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	293	ALA	0	0.032	0.023	76.690	0.074	0.074	0.000	0.000	0.000	0.000
251	A	294	GLN	0	-0.009	-0.012	75.950	0.065	0.065	0.000	0.000	0.000	0.000
252	A	295	GLN	0	-0.040	-0.028	74.628	0.106	0.106	0.000	0.000	0.000	0.000
253	A	296	THR	0	0.006	0.001	71.623	0.096	0.096	0.000	0.000	0.000	0.000
254	A	297	ILE	0	-0.009	0.003	71.043	0.083	0.083	0.000	0.000	0.000	0.000
255	A	298	THR	0	-0.016	-0.001	70.288	0.071	0.071	0.000	0.000	0.000	0.000
256	A	299	GLN	0	0.038	0.020	67.222	0.037	0.037	0.000	0.000	0.000	0.000
257	A	300	ILE	0	-0.011	-0.009	66.365	0.103	0.103	0.000	0.000	0.000	0.000
258	A	301	ASP	-1	-0.801	-0.876	65.447	4.906	4.906	0.000	0.000	0.000	0.000
259	A	302	ASN	0	-0.076	-0.033	64.425	0.119	0.119	0.000	0.000	0.000	0.000
260	A	303	ALA	0	0.026	0.008	62.420	0.105	0.105	0.000	0.000	0.000	0.000
261	A	304	LEU	0	-0.029	-0.018	60.903	0.127	0.127	0.000	0.000	0.000	0.000
262	A	305	LYS	1	0.910	0.970	59.781	-5.077	-5.077	0.000	0.000	0.000	0.000
263	A	306	ASP	-1	-0.845	-0.930	57.992	5.606	5.606	0.000	0.000	0.000	0.000
264	A	307	ILE	0	-0.008	-0.012	56.299	0.140	0.140	0.000	0.000	0.000	0.000
265	A	308	ASN	0	-0.032	-0.028	55.182	0.158	0.158	0.000	0.000	0.000	0.000
266	A	309	THR	0	-0.049	-0.021	54.095	0.131	0.131	0.000	0.000	0.000	0.000
267	A	310	ALA	0	0.060	0.041	51.791	0.145	0.145	0.000	0.000	0.000	0.000
268	A	311	ARG	1	0.871	0.930	50.472	-5.784	-5.784	0.000	0.000	0.000	0.000
269	A	312	ALA	0	-0.035	-0.008	50.031	0.130	0.130	0.000	0.000	0.000	0.000
270	A	313	ASP	-1	-0.918	-0.955	47.661	6.786	6.786	0.000	0.000	0.000	0.000
271	A	314	LEU	0	-0.033	-0.028	45.759	0.239	0.239	0.000	0.000	0.000	0.000
272	A	315	GLY	0	0.071	0.039	45.199	0.166	0.166	0.000	0.000	0.000	0.000
273	A	316	ALA	0	-0.003	-0.004	44.542	0.182	0.182	0.000	0.000	0.000	0.000
274	A	317	VAL	0	-0.046	-0.030	41.416	0.255	0.255	0.000	0.000	0.000	0.000
275	A	318	GLN	0	0.017	0.012	40.181	0.157	0.157	0.000	0.000	0.000	0.000
276	A	319	ASN	0	0.006	0.009	39.913	0.258	0.258	0.000	0.000	0.000	0.000
277	A	320	ARG	1	0.955	0.996	36.932	-8.215	-8.215	0.000	0.000	0.000	0.000
278	A	321	PHE	0	0.041	0.017	35.274	0.352	0.352	0.000	0.000	0.000	0.000
279	A	322	THR	0	-0.038	-0.021	35.125	0.240	0.240	0.000	0.000	0.000	0.000
280	A	323	SER	0	-0.016	-0.010	35.299	0.261	0.261	0.000	0.000	0.000	0.000
281	A	324	THR	0	-0.018	-0.017	30.872	0.363	0.363	0.000	0.000	0.000	0.000
282	A	325	VAL	0	0.003	-0.001	30.705	0.445	0.445	0.000	0.000	0.000	0.000
283	A	326	ALA	0	-0.003	0.006	30.486	0.339	0.339	0.000	0.000	0.000	0.000
284	A	327	ASN	0	0.004	-0.003	28.093	0.441	0.441	0.000	0.000	0.000	0.000
285	A	328	LEU	0	-0.005	-0.002	26.141	0.508	0.508	0.000	0.000	0.000	0.000
286	A	329	GLN	0	0.017	0.026	25.615	0.414	0.414	0.000	0.000	0.000	0.000
287	A	330	SER	0	0.012	0.010	25.933	0.574	0.574	0.000	0.000	0.000	0.000
288	A	331	MET	0	-0.019	-0.010	22.696	0.568	0.568	0.000	0.000	0.000	0.000
289	A	332	THR	0	0.000	-0.021	21.424	1.052	1.052	0.000	0.000	0.000	0.000
290	A	333	GLU	-1	-0.935	-0.941	21.069	12.801	12.801	0.000	0.000	0.000	0.000
291	A	334	ASN	0	0.000	0.008	20.693	0.407	0.407	0.000	0.000	0.000	0.000
292	A	335	LEU	0	-0.025	-0.017	16.340	1.097	1.097	0.000	0.000	0.000	0.000
293	A	336	SER	0	-0.021	-0.037	16.395	1.229	1.229	0.000	0.000	0.000	0.000
294	A	337	SER	0	-0.005	-0.003	17.585	0.491	0.491	0.000	0.000	0.000	0.000
295	A	338	ALA	0	-0.045	-0.022	14.553	0.521	0.521	0.000	0.000	0.000	0.000
296	A	339	ARG	1	0.875	0.916	10.957	-23.792	-23.792	0.000	0.000	0.000	0.000
297	A	340	GLY	0	0.036	0.017	13.305	1.222	1.222	0.000	0.000	0.000	0.000
298	A	341	ARG	1	0.942	0.971	14.602	-16.717	-16.717	0.000	0.000	0.000	0.000
299	A	342	VAL	0	-0.012	0.005	8.454	0.168	0.168	0.000	0.000	0.000	0.000
300	A	343	THR	0	0.043	0.014	10.820	0.880	0.880	0.000	0.000	0.000	0.000
301	A	344	ASP	-1	-0.940	-0.956	12.332	18.148	18.148	0.000	0.000	0.000	0.000
302	A	345	ALA	0	-0.040	-0.023	11.336	-0.554	-0.554	0.000	0.000	0.000	0.000
303	A	346	ASP	-1	-0.863	-0.915	8.176	38.525	38.525	0.000	0.000	0.000	0.000
304	A	347	PHE	0	0.011	0.007	10.780	-1.048	-1.048	0.000	0.000	0.000	0.000
305	A	348	ALA	0	-0.013	0.006	13.956	-1.103	-1.103	0.000	0.000	0.000	0.000
306	A	349	SER	0	-0.038	-0.045	11.033	-0.056	-0.056	0.000	0.000	0.000	0.000
307	A	350	GLU	-1	-0.952	-0.969	10.251	26.470	26.470	0.000	0.000	0.000	0.000
308	A	351	THR	0	-0.048	-0.041	13.068	-1.611	-1.611	0.000	0.000	0.000	0.000
309	A	352	ALA	0	-0.007	-0.002	16.039	-1.134	-1.134	0.000	0.000	0.000	0.000
310	A	353	ASN	0	-0.041	-0.035	11.685	-2.102	-2.102	0.000	0.000	0.000	0.000
311	A	354	LEU	0	0.005	0.001	15.344	-1.005	-1.005	0.000	0.000	0.000	0.000
312	A	355	SER	0	-0.012	-0.001	17.473	-1.102	-1.102	0.000	0.000	0.000	0.000
313	A	356	ARG	1	0.955	0.981	14.932	-19.366	-19.366	0.000	0.000	0.000	0.000
314	A	357	ALA	0	-0.020	-0.016	18.304	-0.636	-0.636	0.000	0.000	0.000	0.000
315	A	358	GLN	0	0.032	0.019	20.309	-1.049	-1.049	0.000	0.000	0.000	0.000
316	A	359	ILE	0	0.007	0.009	23.384	-0.637	-0.637	0.000	0.000	0.000	0.000
317	A	360	LEU	0	-0.028	-0.016	21.500	-0.468	-0.468	0.000	0.000	0.000	0.000
318	A	361	GLN	0	-0.013	-0.001	24.410	-0.082	-0.082	0.000	0.000	0.000	0.000
319	A	362	GLN	0	-0.005	-0.007	26.028	-0.172	-0.172	0.000	0.000	0.000	0.000
320	A	363	ALA	0	-0.030	-0.017	27.937	-0.381	-0.381	0.000	0.000	0.000	0.000
321	A	364	LEU	0	-0.065	-0.038	25.305	-0.295	-0.295	0.000	0.000	0.000	0.000
322	A	365	GLU	-1	-0.960	-0.970	29.312	10.389	10.389	0.000	0.000	0.000	0.000
323	A	366	HIS	0	-0.081	-0.020	31.819	-0.391	-0.391	0.000	0.000	0.000	0.000

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