FMO DATABASE

FMODB ID: 2NKNR

Calculation Name: 3FKD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FKD

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MXY2

Base Structure: X-ray

Registration Date: 2023-09-20

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	326
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5167746.590001
FMO2-HF: Nuclear repulsion	5036725.995556
FMO2-HF: Total energy	-131020.594446
FMO2-MP2: Total energy	-131402.965044

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:16:GLU)

Summations of interaction energy for fragment #1(A:16:GLU)

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.
16.391	17.979	-0.01	-0.705	-0.873	0.003

Interaction energy analysis for fragmet #1(A:16:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.930 / q_NPA : -0.976

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	18	VAL	0	-0.044	-0.014	3.780	-2.788	-1.381	-0.009	-0.692	-0.706	0.003
4	A	19	ASN	0	0.021	0.003	5.965	-3.310	-3.310	0.000	0.000	0.000	0.000
5	A	20	PHE	0	0.049	0.028	8.546	-0.765	-0.765	0.000	0.000	0.000	0.000
6	A	21	SER	0	-0.029	-0.021	11.889	-1.925	-1.925	0.000	0.000	0.000	0.000
7	A	22	THR	0	-0.003	0.000	12.020	-1.291	-1.291	0.000	0.000	0.000	0.000
8	A	23	THR	0	0.005	0.027	14.544	0.323	0.323	0.000	0.000	0.000	0.000
9	A	24	VAL	0	-0.038	-0.030	14.185	-0.806	-0.806	0.000	0.000	0.000	0.000
10	A	25	TRP	0	-0.016	-0.011	14.328	1.044	1.044	0.000	0.000	0.000	0.000
11	A	26	THR	0	-0.015	-0.026	9.153	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	27	ASP	-1	-0.851	-0.904	10.703	23.611	23.611	0.000	0.000	0.000	0.000
13	A	28	GLY	0	-0.095	-0.032	12.764	-0.582	-0.582	0.000	0.000	0.000	0.000
14	A	29	ASP	-1	-0.864	-0.932	14.492	16.414	16.414	0.000	0.000	0.000	0.000
15	A	30	LYS	1	0.877	0.929	13.819	-17.367	-17.367	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.848	-0.897	15.223	17.612	17.612	0.000	0.000	0.000	0.000
17	A	32	HIS	0	-0.014	-0.021	17.441	-0.933	-0.933	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.027	-0.013	18.640	-0.529	-0.529	0.000	0.000	0.000	0.000
19	A	34	GLU	-1	-0.968	-0.990	14.540	17.474	17.474	0.000	0.000	0.000	0.000
20	A	35	LYS	1	0.918	0.969	19.089	-12.980	-12.980	0.000	0.000	0.000	0.000
21	A	36	HIS	0	0.002	-0.013	21.444	-0.348	-0.348	0.000	0.000	0.000	0.000
22	A	37	LEU	0	-0.017	-0.018	19.967	-0.448	-0.448	0.000	0.000	0.000	0.000
23	A	38	VAL	0	-0.049	-0.014	20.092	-0.255	-0.255	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.940	-0.972	23.106	10.714	10.714	0.000	0.000	0.000	0.000
25	A	40	ASN	0	-0.067	-0.029	26.386	-0.732	-0.732	0.000	0.000	0.000	0.000
26	A	41	LEU	0	0.056	0.032	23.279	-0.171	-0.171	0.000	0.000	0.000	0.000
27	A	42	ASN	0	-0.004	-0.029	26.548	0.051	0.051	0.000	0.000	0.000	0.000
28	A	43	CYS	0	-0.012	0.005	27.635	-0.229	-0.229	0.000	0.000	0.000	0.000
29	A	44	ILE	0	-0.001	-0.001	25.804	-0.164	-0.164	0.000	0.000	0.000	0.000
30	A	45	ARG	1	0.880	0.956	29.204	-9.487	-9.487	0.000	0.000	0.000	0.000
31	A	46	HIS	0	-0.071	-0.035	32.493	-0.286	-0.286	0.000	0.000	0.000	0.000
32	A	47	TYR	0	0.017	0.023	33.274	0.177	0.177	0.000	0.000	0.000	0.000
33	A	48	PRO	0	0.023	0.026	31.573	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	49	GLU	-1	-0.822	-0.903	33.994	7.757	7.757	0.000	0.000	0.000	0.000
35	A	50	PRO	0	-0.037	-0.024	35.476	0.187	0.187	0.000	0.000	0.000	0.000
36	A	51	ASP	-1	-0.782	-0.910	37.028	7.525	7.525	0.000	0.000	0.000	0.000
37	A	52	ALA	0	0.005	0.021	33.031	0.096	0.096	0.000	0.000	0.000	0.000
38	A	53	GLY	0	0.076	0.032	34.966	0.056	0.056	0.000	0.000	0.000	0.000
39	A	54	THR	0	-0.067	-0.061	35.766	-0.099	-0.099	0.000	0.000	0.000	0.000
40	A	55	LEU	0	-0.028	-0.014	29.515	0.020	0.020	0.000	0.000	0.000	0.000
41	A	56	ARG	1	0.831	0.906	33.861	-7.375	-7.375	0.000	0.000	0.000	0.000
42	A	57	GLN	0	-0.017	-0.020	36.073	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	58	MET	0	-0.026	-0.015	34.297	0.028	0.028	0.000	0.000	0.000	0.000
44	A	59	LEU	0	0.007	0.008	30.615	0.028	0.028	0.000	0.000	0.000	0.000
45	A	60	ALA	0	-0.002	0.012	34.648	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	61	LYS	1	0.983	0.997	38.174	-7.504	-7.504	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.911	0.962	31.575	-8.933	-8.933	0.000	0.000	0.000	0.000
48	A	63	ASN	0	0.000	-0.008	32.819	0.117	0.117	0.000	0.000	0.000	0.000
49	A	64	SER	0	-0.027	-0.001	36.570	-0.175	-0.175	0.000	0.000	0.000	0.000
50	A	65	VAL	0	-0.015	-0.002	38.761	-0.189	-0.189	0.000	0.000	0.000	0.000
51	A	66	ASP	-1	-0.828	-0.910	41.025	6.602	6.602	0.000	0.000	0.000	0.000
52	A	67	ASN	0	0.005	-0.006	40.832	0.178	0.178	0.000	0.000	0.000	0.000
53	A	68	ASN	0	-0.002	-0.005	40.964	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	69	ALA	0	0.055	0.036	40.481	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	70	ILE	0	-0.015	0.007	34.739	0.162	0.162	0.000	0.000	0.000	0.000
56	A	71	LEU	0	0.014	0.009	35.495	-0.155	-0.155	0.000	0.000	0.000	0.000
57	A	72	VAL	0	-0.036	-0.022	30.515	0.203	0.203	0.000	0.000	0.000	0.000
58	A	73	THR	0	0.046	0.028	28.969	-0.093	-0.093	0.000	0.000	0.000	0.000
59	A	74	ASN	0	0.054	0.019	27.065	0.440	0.440	0.000	0.000	0.000	0.000
60	A	75	GLY	0	-0.040	-0.016	25.208	0.271	0.271	0.000	0.000	0.000	0.000
61	A	76	PRO	0	-0.012	-0.020	24.097	-0.283	-0.283	0.000	0.000	0.000	0.000
62	A	77	THR	0	0.048	0.009	25.296	-0.154	-0.154	0.000	0.000	0.000	0.000
63	A	78	ALA	0	0.001	0.020	27.376	-0.286	-0.286	0.000	0.000	0.000	0.000
64	A	79	ALA	0	0.022	0.001	29.879	-0.306	-0.306	0.000	0.000	0.000	0.000
65	A	80	PHE	0	0.022	0.022	27.251	-0.233	-0.233	0.000	0.000	0.000	0.000
66	A	81	TYR	0	0.034	-0.002	29.118	-0.398	-0.398	0.000	0.000	0.000	0.000
67	A	82	GLN	0	-0.055	-0.028	33.714	-0.067	-0.067	0.000	0.000	0.000	0.000
68	A	83	ILE	0	-0.044	-0.016	34.892	-0.255	-0.255	0.000	0.000	0.000	0.000
69	A	84	ALA	0	0.029	0.014	36.287	-0.218	-0.218	0.000	0.000	0.000	0.000
70	A	85	GLN	0	0.000	0.005	37.704	-0.088	-0.088	0.000	0.000	0.000	0.000
71	A	86	ALA	0	-0.069	-0.027	39.613	-0.205	-0.205	0.000	0.000	0.000	0.000
72	A	87	PHE	0	-0.098	-0.049	41.357	-0.251	-0.251	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.912	0.958	42.516	-6.753	-6.753	0.000	0.000	0.000	0.000
74	A	89	GLY	0	-0.060	-0.026	43.485	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	90	SER	0	-0.012	0.002	42.940	-0.091	-0.091	0.000	0.000	0.000	0.000
76	A	91	ARG	1	0.910	0.982	43.783	-6.086	-6.086	0.000	0.000	0.000	0.000
77	A	92	SER	0	0.012	-0.010	38.831	0.027	0.027	0.000	0.000	0.000	0.000
78	A	93	LEU	0	0.015	0.026	39.921	0.051	0.051	0.000	0.000	0.000	0.000
79	A	94	ILE	0	-0.015	-0.036	33.755	0.142	0.142	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.018	0.002	33.979	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	96	ILE	0	-0.092	-0.004	31.898	0.274	0.274	0.000	0.000	0.000	0.000
82	A	97	PRO	0	0.112	0.039	28.020	-0.132	-0.132	0.000	0.000	0.000	0.000
83	A	98	SER	0	-0.053	-0.046	28.149	0.012	0.012	0.000	0.000	0.000	0.000
84	A	99	PHE	0	-0.054	-0.035	22.671	0.340	0.340	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.068	0.032	26.120	-0.273	-0.273	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.848	-0.931	25.802	10.333	10.333	0.000	0.000	0.000	0.000
87	A	102	TYR	0	-0.058	-0.068	28.039	-0.204	-0.204	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.877	-0.947	31.489	8.599	8.599	0.000	0.000	0.000	0.000
89	A	104	ASP	-1	-0.929	-0.957	28.987	9.524	9.524	0.000	0.000	0.000	0.000
90	A	105	ALA	0	-0.039	-0.018	32.323	-0.239	-0.239	0.000	0.000	0.000	0.000
91	A	106	CYS	0	0.012	0.001	33.953	-0.284	-0.284	0.000	0.000	0.000	0.000
92	A	107	ARG	1	0.979	1.006	32.052	-8.979	-8.979	0.000	0.000	0.000	0.000
93	A	108	MET	0	-0.091	-0.032	34.601	-0.087	-0.087	0.000	0.000	0.000	0.000
94	A	109	TYR	0	-0.051	-0.040	35.808	-0.189	-0.189	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.896	-0.958	39.859	6.712	6.712	0.000	0.000	0.000	0.000
96	A	111	HIS	0	0.041	0.037	39.770	-0.124	-0.124	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.931	-0.973	41.691	6.435	6.435	0.000	0.000	0.000	0.000
98	A	113	VAL	0	-0.018	-0.023	37.120	0.022	0.022	0.000	0.000	0.000	0.000
99	A	114	CYS	0	0.005	0.021	40.583	-0.073	-0.073	0.000	0.000	0.000	0.000
100	A	115	PHE	0	0.014	-0.004	34.606	0.159	0.159	0.000	0.000	0.000	0.000
101	A	116	TYR	0	0.047	0.008	37.294	-0.190	-0.190	0.000	0.000	0.000	0.000
102	A	117	PRO	0	0.042	0.046	35.781	0.294	0.294	0.000	0.000	0.000	0.000
103	A	118	SER	0	-0.065	-0.074	31.309	-0.137	-0.137	0.000	0.000	0.000	0.000
104	A	119	ASN	0	-0.043	-0.038	31.019	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	120	GLU	-1	-0.899	-0.933	35.149	7.629	7.629	0.000	0.000	0.000	0.000
106	A	121	ASP	-1	-0.839	-0.912	38.269	7.426	7.426	0.000	0.000	0.000	0.000
107	A	122	ILE	0	-0.018	-0.028	37.185	-0.073	-0.073	0.000	0.000	0.000	0.000
108	A	123	GLY	0	-0.045	-0.034	40.281	-0.110	-0.110	0.000	0.000	0.000	0.000
109	A	124	GLU	-1	-1.016	-1.000	43.151	6.609	6.609	0.000	0.000	0.000	0.000
110	A	125	ALA	0	-0.018	0.003	42.223	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	126	ASP	-1	-0.874	-0.917	44.361	6.080	6.080	0.000	0.000	0.000	0.000
112	A	127	PHE	0	-0.008	-0.041	41.786	0.128	0.128	0.000	0.000	0.000	0.000
113	A	128	SER	0	-0.077	-0.053	46.721	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	129	ASN	0	-0.058	-0.033	48.987	-0.148	-0.148	0.000	0.000	0.000	0.000
115	A	130	MET	0	-0.009	0.010	43.743	0.091	0.091	0.000	0.000	0.000	0.000
116	A	131	ASP	-1	-0.789	-0.882	44.767	6.425	6.425	0.000	0.000	0.000	0.000
117	A	132	PHE	0	-0.083	-0.050	39.680	0.076	0.076	0.000	0.000	0.000	0.000
118	A	133	CYS	0	0.010	0.035	39.177	0.040	0.040	0.000	0.000	0.000	0.000
119	A	134	TRP	0	-0.042	-0.013	33.396	0.222	0.222	0.000	0.000	0.000	0.000
120	A	135	LEU	0	0.007	-0.001	33.443	0.147	0.147	0.000	0.000	0.000	0.000
121	A	136	CYS	0	-0.045	-0.020	27.585	0.234	0.234	0.000	0.000	0.000	0.000
122	A	137	ASN	0	-0.021	0.021	30.011	0.137	0.137	0.000	0.000	0.000	0.000
123	A	138	PRO	0	-0.007	-0.011	25.684	-0.051	-0.051	0.000	0.000	0.000	0.000
124	A	139	ASN	0	-0.012	-0.032	26.799	0.239	0.239	0.000	0.000	0.000	0.000
125	A	140	ASN	0	0.003	0.036	22.597	0.698	0.698	0.000	0.000	0.000	0.000
126	A	141	PRO	0	0.016	-0.014	23.176	-0.193	-0.193	0.000	0.000	0.000	0.000
127	A	142	ASP	-1	-0.774	-0.881	23.874	10.394	10.394	0.000	0.000	0.000	0.000
128	A	143	GLY	0	-0.042	-0.004	25.979	0.052	0.052	0.000	0.000	0.000	0.000
129	A	144	ARG	1	0.871	0.960	26.441	-9.081	-9.081	0.000	0.000	0.000	0.000
130	A	145	LEU	0	0.007	-0.018	29.353	0.125	0.125	0.000	0.000	0.000	0.000
131	A	146	LEU	0	0.008	0.017	31.635	-0.173	-0.173	0.000	0.000	0.000	0.000
132	A	147	GLN	0	0.021	0.006	34.586	0.043	0.043	0.000	0.000	0.000	0.000
133	A	148	ARG	1	0.836	0.911	36.585	-7.713	-7.713	0.000	0.000	0.000	0.000
134	A	149	THR	0	-0.022	-0.034	37.731	-0.098	-0.098	0.000	0.000	0.000	0.000
135	A	150	GLU	-1	-0.854	-0.931	39.001	7.059	7.059	0.000	0.000	0.000	0.000
136	A	151	ILE	0	0.023	-0.003	35.241	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	152	LEU	0	-0.054	-0.041	39.836	-0.143	-0.143	0.000	0.000	0.000	0.000
138	A	153	ARG	1	0.902	0.971	42.778	-6.778	-6.778	0.000	0.000	0.000	0.000
139	A	154	LEU	0	0.105	0.091	40.040	-0.096	-0.096	0.000	0.000	0.000	0.000
140	A	155	LEU	0	-0.111	-0.049	40.336	-0.071	-0.071	0.000	0.000	0.000	0.000
141	A	156	ASN	0	-0.031	-0.029	44.256	-0.139	-0.139	0.000	0.000	0.000	0.000
142	A	157	ASP	-1	-0.898	-0.942	47.253	6.161	6.161	0.000	0.000	0.000	0.000
143	A	158	HIS	0	-0.010	-0.002	45.184	-0.173	-0.173	0.000	0.000	0.000	0.000
144	A	159	PRO	0	-0.024	-0.021	46.698	0.126	0.126	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.930	-0.960	48.341	5.920	5.920	0.000	0.000	0.000	0.000
146	A	161	THR	0	-0.029	-0.003	42.657	0.034	0.034	0.000	0.000	0.000	0.000
147	A	162	THR	0	-0.073	-0.048	40.562	0.028	0.028	0.000	0.000	0.000	0.000
148	A	163	PHE	0	0.018	-0.010	38.755	0.172	0.172	0.000	0.000	0.000	0.000
149	A	164	VAL	0	-0.039	-0.028	34.156	0.051	0.051	0.000	0.000	0.000	0.000
150	A	165	LEU	0	-0.003	-0.010	32.370	0.186	0.186	0.000	0.000	0.000	0.000
151	A	166	ASP	-1	-0.729	-0.830	27.374	10.538	10.538	0.000	0.000	0.000	0.000
152	A	167	GLN	0	-0.016	-0.029	29.219	-0.107	-0.107	0.000	0.000	0.000	0.000
153	A	168	SER	0	-0.051	-0.056	23.733	0.238	0.238	0.000	0.000	0.000	0.000
154	A	169	TYR	0	0.006	0.015	20.541	0.685	0.685	0.000	0.000	0.000	0.000
155	A	170	VAL	0	0.019	0.024	24.757	0.035	0.035	0.000	0.000	0.000	0.000
156	A	171	SER	0	0.000	-0.010	23.492	-0.064	-0.064	0.000	0.000	0.000	0.000
157	A	172	PHE	0	-0.080	-0.046	19.062	0.341	0.341	0.000	0.000	0.000	0.000
158	A	173	THR	0	0.100	0.057	23.760	0.059	0.059	0.000	0.000	0.000	0.000
159	A	174	THR	0	-0.060	-0.015	27.038	0.000	0.000	0.000	0.000	0.000	0.000
160	A	175	GLU	-1	-0.889	-0.944	29.397	8.720	8.720	0.000	0.000	0.000	0.000
161	A	176	GLU	-1	-0.928	-0.962	32.284	7.838	7.838	0.000	0.000	0.000	0.000
162	A	177	VAL	0	-0.011	-0.001	30.581	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	178	ILE	0	0.000	-0.010	34.052	-0.212	-0.212	0.000	0.000	0.000	0.000
164	A	179	ARG	1	0.900	0.945	34.206	-7.594	-7.594	0.000	0.000	0.000	0.000
165	A	180	PRO	0	0.033	0.005	34.190	-0.195	-0.195	0.000	0.000	0.000	0.000
166	A	181	ALA	0	-0.025	-0.027	36.881	-0.178	-0.178	0.000	0.000	0.000	0.000
167	A	182	ASP	-1	-0.687	-0.825	38.903	7.344	7.344	0.000	0.000	0.000	0.000
168	A	183	ILE	0	-0.032	-0.004	39.548	-0.148	-0.148	0.000	0.000	0.000	0.000
169	A	184	LYS	1	0.859	0.919	42.237	-7.034	-7.034	0.000	0.000	0.000	0.000
170	A	185	GLY	0	-0.005	0.010	45.372	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	186	ARG	1	0.911	0.951	42.950	-6.817	-6.817	0.000	0.000	0.000	0.000
172	A	187	LYN	0	0.045	0.023	45.178	0.103	0.103	0.000	0.000	0.000	0.000
173	A	188	ASN	0	-0.012	0.019	44.295	0.097	0.097	0.000	0.000	0.000	0.000
174	A	189	LEU	0	0.003	0.019	37.777	0.130	0.130	0.000	0.000	0.000	0.000
175	A	190	VAL	0	0.006	0.001	36.331	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	191	MET	0	-0.083	-0.013	33.763	0.072	0.072	0.000	0.000	0.000	0.000
177	A	192	VAL	0	0.013	0.019	29.092	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	193	TYR	0	0.052	0.011	28.704	0.153	0.153	0.000	0.000	0.000	0.000
179	A	194	SER	0	-0.009	-0.026	22.932	0.089	0.089	0.000	0.000	0.000	0.000
180	A	195	PHE	0	0.017	0.004	22.836	0.001	0.001	0.000	0.000	0.000	0.000
181	A	196	SER	0	-0.025	-0.014	19.277	0.480	0.480	0.000	0.000	0.000	0.000
182	A	197	HIS	0	0.057	0.037	18.088	0.462	0.462	0.000	0.000	0.000	0.000
183	A	198	ALA	0	0.063	0.035	18.177	0.658	0.658	0.000	0.000	0.000	0.000
184	A	199	TYR	0	0.043	0.016	18.944	0.157	0.157	0.000	0.000	0.000	0.000
185	A	200	GLY	0	0.092	0.045	15.127	0.355	0.355	0.000	0.000	0.000	0.000
186	A	201	ILE	0	-0.050	-0.024	15.077	0.676	0.676	0.000	0.000	0.000	0.000
187	A	202	PRO	0	0.068	0.015	14.886	-0.812	-0.812	0.000	0.000	0.000	0.000
188	A	203	GLY	0	-0.011	-0.010	16.798	-0.544	-0.544	0.000	0.000	0.000	0.000
189	A	204	LEU	0	0.033	0.015	18.044	-0.374	-0.374	0.000	0.000	0.000	0.000
190	A	205	ARG	1	0.821	0.932	21.050	-12.807	-12.807	0.000	0.000	0.000	0.000
191	A	206	ILE	0	0.074	0.033	23.235	-0.387	-0.387	0.000	0.000	0.000	0.000
192	A	207	GLY	0	-0.019	-0.017	24.868	0.367	0.367	0.000	0.000	0.000	0.000
193	A	208	TYR	0	-0.031	-0.022	27.557	-0.149	-0.149	0.000	0.000	0.000	0.000
194	A	209	ILE	0	0.054	0.045	31.212	0.106	0.106	0.000	0.000	0.000	0.000
195	A	210	VAL	0	-0.016	-0.005	34.341	-0.108	-0.108	0.000	0.000	0.000	0.000
196	A	211	ALA	0	0.044	0.016	36.769	0.007	0.007	0.000	0.000	0.000	0.000
197	A	212	ASN	0	0.026	0.018	40.161	-0.112	-0.112	0.000	0.000	0.000	0.000
198	A	213	LYS	1	0.884	0.905	43.788	-6.234	-6.234	0.000	0.000	0.000	0.000
199	A	214	ASP	-1	-0.887	-0.936	45.288	6.009	6.009	0.000	0.000	0.000	0.000
200	A	215	PHE	0	0.012	-0.003	39.091	0.023	0.023	0.000	0.000	0.000	0.000
201	A	216	MET	0	-0.042	-0.019	37.689	0.049	0.049	0.000	0.000	0.000	0.000
202	A	217	LYS	1	0.949	0.961	42.212	-6.093	-6.093	0.000	0.000	0.000	0.000
203	A	218	ARG	1	0.943	0.990	44.381	-6.481	-6.481	0.000	0.000	0.000	0.000
204	A	219	VAL	0	0.029	0.015	37.820	0.040	0.040	0.000	0.000	0.000	0.000
205	A	220	ALA	0	-0.038	-0.023	40.439	0.093	0.093	0.000	0.000	0.000	0.000
206	A	221	ALA	0	-0.050	-0.014	41.700	0.014	0.014	0.000	0.000	0.000	0.000
207	A	222	PHE	0	-0.012	0.000	39.939	-0.086	-0.086	0.000	0.000	0.000	0.000
208	A	223	SER	0	0.001	0.003	37.992	0.223	0.223	0.000	0.000	0.000	0.000
209	A	224	THR	0	0.005	0.004	35.834	-0.113	-0.113	0.000	0.000	0.000	0.000
210	A	225	PRO	0	-0.009	0.000	36.628	0.152	0.152	0.000	0.000	0.000	0.000
211	A	226	TRP	0	-0.004	-0.027	34.296	0.072	0.072	0.000	0.000	0.000	0.000
212	A	227	ALA	0	0.007	0.026	32.530	0.206	0.206	0.000	0.000	0.000	0.000
213	A	228	VAL	0	-0.033	-0.008	28.692	0.321	0.321	0.000	0.000	0.000	0.000
214	A	229	ASN	0	0.029	0.004	24.757	-0.065	-0.065	0.000	0.000	0.000	0.000
215	A	230	ALA	0	0.038	0.012	28.196	0.089	0.089	0.000	0.000	0.000	0.000
216	A	231	LEU	0	0.101	0.033	22.604	-0.065	-0.065	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.004	0.019	24.231	0.195	0.195	0.000	0.000	0.000	0.000
218	A	233	ILE	0	-0.031	-0.022	25.194	-0.071	-0.071	0.000	0.000	0.000	0.000
219	A	234	GLU	-1	-0.867	-0.926	26.423	9.818	9.818	0.000	0.000	0.000	0.000
220	A	235	ALA	0	0.009	0.000	22.392	0.051	0.051	0.000	0.000	0.000	0.000
221	A	236	ALA	0	-0.016	-0.006	24.316	0.024	0.024	0.000	0.000	0.000	0.000
222	A	237	LYS	1	0.949	0.964	26.429	-9.051	-9.051	0.000	0.000	0.000	0.000
223	A	238	PHE	0	0.019	0.030	23.338	-0.241	-0.241	0.000	0.000	0.000	0.000
224	A	239	ILE	0	0.037	0.017	21.682	-0.098	-0.098	0.000	0.000	0.000	0.000
225	A	240	LEU	0	-0.036	-0.024	25.552	-0.183	-0.183	0.000	0.000	0.000	0.000
226	A	241	ILE	0	-0.041	-0.012	29.223	-0.241	-0.241	0.000	0.000	0.000	0.000
227	A	242	HIS	1	0.799	0.903	26.229	-10.586	-10.586	0.000	0.000	0.000	0.000
228	A	243	PRO	0	0.043	0.016	26.415	0.355	0.355	0.000	0.000	0.000	0.000
229	A	244	ALA	0	0.021	0.019	26.548	0.258	0.258	0.000	0.000	0.000	0.000
230	A	245	GLN	0	0.008	0.002	22.286	0.619	0.619	0.000	0.000	0.000	0.000
231	A	246	PHE	0	0.010	0.009	19.917	0.446	0.446	0.000	0.000	0.000	0.000
232	A	247	THR	0	-0.030	-0.018	22.618	-0.103	-0.103	0.000	0.000	0.000	0.000
233	A	248	LEU	0	0.020	0.026	19.405	0.359	0.359	0.000	0.000	0.000	0.000
234	A	249	PRO	0	-0.014	0.002	18.704	-0.563	-0.563	0.000	0.000	0.000	0.000
235	A	250	ILE	0	0.043	0.009	21.107	0.475	0.475	0.000	0.000	0.000	0.000
236	A	251	ARG	1	0.979	0.991	23.155	-9.971	-9.971	0.000	0.000	0.000	0.000
237	A	252	LYS	1	0.946	0.965	17.518	-15.626	-15.626	0.000	0.000	0.000	0.000
238	A	253	TRP	0	-0.031	-0.016	15.934	-0.064	-0.064	0.000	0.000	0.000	0.000
239	A	254	GLN	0	0.033	0.010	19.966	0.211	0.211	0.000	0.000	0.000	0.000
240	A	255	ARG	1	0.978	0.974	22.822	-12.833	-12.833	0.000	0.000	0.000	0.000
241	A	256	ASN	0	-0.006	-0.004	17.873	-0.216	-0.216	0.000	0.000	0.000	0.000
242	A	257	THR	0	0.026	0.016	20.033	0.611	0.611	0.000	0.000	0.000	0.000
243	A	258	VAL	0	-0.003	0.018	21.112	-0.078	-0.078	0.000	0.000	0.000	0.000
244	A	259	ASP	-1	-0.923	-0.963	21.520	13.081	13.081	0.000	0.000	0.000	0.000
245	A	260	PHE	0	-0.058	-0.029	16.076	0.285	0.285	0.000	0.000	0.000	0.000
246	A	261	ILE	0	0.042	0.010	20.671	0.017	0.017	0.000	0.000	0.000	0.000
247	A	262	THR	0	-0.037	-0.013	23.505	-0.462	-0.462	0.000	0.000	0.000	0.000
248	A	263	ALA	0	-0.031	-0.022	21.445	-0.278	-0.278	0.000	0.000	0.000	0.000
249	A	264	LEU	0	0.024	-0.002	19.246	-0.076	-0.076	0.000	0.000	0.000	0.000
250	A	265	ASN	0	0.024	0.012	23.045	-0.161	-0.161	0.000	0.000	0.000	0.000
251	A	266	ARG	1	0.881	0.951	25.875	-11.713	-11.713	0.000	0.000	0.000	0.000
252	A	267	LEU	0	-0.019	0.012	20.796	-0.143	-0.143	0.000	0.000	0.000	0.000
253	A	268	ASP	-1	-0.842	-0.915	25.424	9.966	9.966	0.000	0.000	0.000	0.000
254	A	269	GLY	0	-0.120	-0.073	26.468	0.165	0.165	0.000	0.000	0.000	0.000
255	A	270	VAL	0	-0.023	-0.011	22.755	0.112	0.112	0.000	0.000	0.000	0.000
256	A	271	GLU	-1	-0.899	-0.928	26.076	9.693	9.693	0.000	0.000	0.000	0.000
257	A	272	VAL	0	-0.020	-0.015	23.307	0.322	0.322	0.000	0.000	0.000	0.000
258	A	273	HIS	0	-0.043	-0.019	26.151	-0.575	-0.575	0.000	0.000	0.000	0.000
259	A	274	PRO	0	-0.013	-0.011	26.755	0.348	0.348	0.000	0.000	0.000	0.000
260	A	275	SER	0	0.013	-0.007	24.099	-0.134	-0.134	0.000	0.000	0.000	0.000
261	A	276	GLY	0	0.020	0.021	27.072	-0.043	-0.043	0.000	0.000	0.000	0.000
262	A	277	THR	0	-0.073	-0.065	22.668	0.109	0.109	0.000	0.000	0.000	0.000
263	A	278	THR	0	-0.032	-0.029	19.103	-0.040	-0.040	0.000	0.000	0.000	0.000
264	A	279	PHE	0	-0.026	-0.001	18.565	0.881	0.881	0.000	0.000	0.000	0.000
265	A	280	PHE	0	0.008	0.011	19.149	-0.637	-0.637	0.000	0.000	0.000	0.000
266	A	281	LEU	0	0.055	0.021	21.261	0.632	0.632	0.000	0.000	0.000	0.000
267	A	282	LEU	0	-0.032	-0.005	20.880	-0.165	-0.165	0.000	0.000	0.000	0.000
268	A	283	ARG	1	0.967	0.967	23.800	-9.800	-9.800	0.000	0.000	0.000	0.000
269	A	284	LEU	0	-0.023	-0.004	21.759	0.098	0.098	0.000	0.000	0.000	0.000
270	A	285	LYS	1	0.952	0.962	25.786	-10.616	-10.616	0.000	0.000	0.000	0.000
271	A	286	LYS	1	0.883	0.923	27.467	-9.935	-9.935	0.000	0.000	0.000	0.000
272	A	287	GLY	0	0.083	0.069	24.583	0.368	0.368	0.000	0.000	0.000	0.000
273	A	288	THR	0	0.008	0.001	24.051	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	289	ALA	0	0.001	-0.003	21.444	0.606	0.606	0.000	0.000	0.000	0.000
275	A	290	ALA	0	0.004	0.000	19.878	0.818	0.818	0.000	0.000	0.000	0.000
276	A	291	GLU	-1	-0.931	-0.979	19.242	13.001	13.001	0.000	0.000	0.000	0.000
277	A	292	LEU	0	0.017	0.011	17.430	0.773	0.773	0.000	0.000	0.000	0.000
278	A	293	LYS	1	0.929	0.942	15.132	-15.984	-15.984	0.000	0.000	0.000	0.000
279	A	294	LYS	1	0.897	0.955	14.115	-14.457	-14.457	0.000	0.000	0.000	0.000
280	A	295	TYR	0	0.051	0.033	13.824	1.087	1.087	0.000	0.000	0.000	0.000
281	A	296	MET	0	0.011	0.016	12.326	1.195	1.195	0.000	0.000	0.000	0.000
282	A	297	LEU	0	-0.056	-0.007	8.568	2.203	2.203	0.000	0.000	0.000	0.000
283	A	298	GLU	-1	-0.915	-0.983	8.855	21.025	21.025	0.000	0.000	0.000	0.000
284	A	299	GLU	-1	-0.946	-0.965	9.983	21.875	21.875	0.000	0.000	0.000	0.000
285	A	300	TYR	0	-0.026	-0.023	8.842	1.880	1.880	0.000	0.000	0.000	0.000
286	A	301	ASN	0	-0.037	0.008	4.314	2.731	2.912	-0.001	-0.013	-0.167	0.000
287	A	302	MET	0	-0.058	-0.035	6.116	1.563	1.563	0.000	0.000	0.000	0.000
288	A	303	LEU	0	-0.025	-0.006	8.920	-2.193	-2.193	0.000	0.000	0.000	0.000
289	A	304	ILE	0	0.061	0.034	10.851	-0.289	-0.289	0.000	0.000	0.000	0.000
290	A	305	ARG	1	0.798	0.871	14.274	-13.665	-13.665	0.000	0.000	0.000	0.000
291	A	306	ASP	-1	-0.816	-0.911	17.087	12.791	12.791	0.000	0.000	0.000	0.000
292	A	307	ALA	0	-0.038	-0.032	20.120	-0.084	-0.084	0.000	0.000	0.000	0.000
293	A	308	SER	0	0.053	0.030	22.832	-0.611	-0.611	0.000	0.000	0.000	0.000
294	A	309	ASN	0	-0.021	0.011	23.266	-0.135	-0.135	0.000	0.000	0.000	0.000
295	A	310	PHE	0	-0.052	-0.009	22.385	-0.029	-0.029	0.000	0.000	0.000	0.000
296	A	311	ARG	1	0.923	0.948	27.434	-8.829	-8.829	0.000	0.000	0.000	0.000
297	A	312	GLY	0	0.022	0.006	31.113	0.003	0.003	0.000	0.000	0.000	0.000
298	A	313	LEU	0	-0.066	-0.016	26.148	0.047	0.047	0.000	0.000	0.000	0.000
299	A	314	ASP	-1	-0.779	-0.871	29.627	10.029	10.029	0.000	0.000	0.000	0.000
300	A	315	GLU	-1	-0.935	-0.984	26.388	11.251	11.251	0.000	0.000	0.000	0.000
301	A	316	SER	0	-0.044	-0.023	25.502	0.458	0.458	0.000	0.000	0.000	0.000
302	A	317	TYR	0	0.033	0.038	24.932	0.176	0.176	0.000	0.000	0.000	0.000
303	A	318	VAL	0	0.007	0.007	19.170	0.323	0.323	0.000	0.000	0.000	0.000
304	A	319	ARG	1	0.823	0.911	17.303	-14.744	-14.744	0.000	0.000	0.000	0.000
305	A	320	ILE	0	-0.018	-0.015	15.636	1.025	1.025	0.000	0.000	0.000	0.000
306	A	321	THR	0	-0.026	-0.057	14.418	-1.166	-1.166	0.000	0.000	0.000	0.000
307	A	322	THR	0	-0.017	-0.017	14.329	1.195	1.195	0.000	0.000	0.000	0.000
308	A	323	GLN	0	0.052	0.057	9.786	-1.311	-1.311	0.000	0.000	0.000	0.000
309	A	324	ARG	1	0.873	0.916	9.380	-27.569	-27.569	0.000	0.000	0.000	0.000
310	A	325	PRO	0	0.033	0.018	13.074	0.438	0.438	0.000	0.000	0.000	0.000
311	A	326	ALA	0	0.027	0.011	12.142	-0.072	-0.072	0.000	0.000	0.000	0.000
312	A	327	GLN	0	0.046	0.018	6.930	-2.059	-2.059	0.000	0.000	0.000	0.000
313	A	328	ASN	0	0.030	0.010	11.090	0.660	0.660	0.000	0.000	0.000	0.000
314	A	329	GLN	0	-0.009	-0.010	14.475	-0.605	-0.605	0.000	0.000	0.000	0.000
315	A	330	LEU	0	-0.047	-0.035	8.791	-0.761	-0.761	0.000	0.000	0.000	0.000
316	A	331	PHE	0	0.071	0.023	12.716	0.270	0.270	0.000	0.000	0.000	0.000
317	A	332	ILE	0	0.006	0.000	13.769	-0.779	-0.779	0.000	0.000	0.000	0.000
318	A	333	LYS	1	0.962	0.990	14.968	-19.075	-19.075	0.000	0.000	0.000	0.000
319	A	334	ALA	0	0.020	0.032	12.419	-0.552	-0.552	0.000	0.000	0.000	0.000
320	A	335	LEU	0	0.015	-0.008	14.371	-0.640	-0.640	0.000	0.000	0.000	0.000
321	A	336	GLU	-1	-0.950	-0.972	17.479	13.572	13.572	0.000	0.000	0.000	0.000
322	A	337	THR	0	-0.009	-0.016	16.336	-0.119	-0.119	0.000	0.000	0.000	0.000
323	A	338	PHE	0	-0.029	-0.009	17.669	-0.415	-0.415	0.000	0.000	0.000	0.000
324	A	339	LEU	0	-0.005	-0.006	19.252	-0.665	-0.665	0.000	0.000	0.000	0.000
325	A	340	GLU	-1	-1.013	-0.981	21.293	13.741	13.741	0.000	0.000	0.000	0.000
326	A	341	LYS	1	0.850	0.926	19.274	-14.865	-14.865	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:GLU)