FMO DATABASE

FMODB ID: 6Y3YZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5168098.536099
FMO2-HF: Nuclear repulsion	5037075.433674
FMO2-HF: Total energy	-131023.102425
FMO2-MP2: Total energy	-131405.273958

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.
13.513	15.025	-0.009	-0.687	-0.817	0.002

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 : -0.932 / 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	-0.039	-0.013	3.772	-2.351	-0.973	-0.008	-0.677	-0.694	0.002
4	A	19	ASN	0	0.018	0.010	5.959	-3.557	-3.557	0.000	0.000	0.000	0.000
5	A	20	PHE	0	0.058	0.025	8.538	-0.753	-0.753	0.000	0.000	0.000	0.000
6	A	21	SER	0	-0.025	-0.020	11.879	-1.795	-1.795	0.000	0.000	0.000	0.000
7	A	22	THR	0	0.005	0.014	11.822	-1.380	-1.380	0.000	0.000	0.000	0.000
8	A	23	THR	0	0.002	0.024	14.536	0.331	0.331	0.000	0.000	0.000	0.000
9	A	24	VAL	0	-0.032	-0.027	14.146	-0.873	-0.873	0.000	0.000	0.000	0.000
10	A	25	TRP	0	-0.009	-0.007	14.324	1.061	1.061	0.000	0.000	0.000	0.000
11	A	26	THR	0	-0.027	-0.032	9.164	0.019	0.019	0.000	0.000	0.000	0.000
12	A	27	ASP	-1	-0.832	-0.871	10.771	23.670	23.670	0.000	0.000	0.000	0.000
13	A	28	GLY	0	-0.068	-0.017	12.765	-0.575	-0.575	0.000	0.000	0.000	0.000
14	A	29	ASP	-1	-0.814	-0.908	14.495	15.880	15.880	0.000	0.000	0.000	0.000
15	A	30	LYS	1	0.851	0.916	13.399	-18.255	-18.255	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.848	-0.901	15.232	17.849	17.849	0.000	0.000	0.000	0.000
17	A	32	HIS	0	-0.016	-0.024	17.445	-0.933	-0.933	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.019	0.002	18.718	-0.516	-0.516	0.000	0.000	0.000	0.000
19	A	34	GLU	-1	-0.901	-0.964	14.756	17.585	17.585	0.000	0.000	0.000	0.000
20	A	35	LYS	1	0.879	0.933	19.091	-12.466	-12.466	0.000	0.000	0.000	0.000
21	A	36	HIS	0	-0.016	-0.024	21.447	-0.352	-0.352	0.000	0.000	0.000	0.000
22	A	37	LEU	0	-0.011	-0.015	20.124	-0.466	-0.466	0.000	0.000	0.000	0.000
23	A	38	VAL	0	-0.037	-0.010	20.093	-0.254	-0.254	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.894	-0.935	23.113	10.887	10.887	0.000	0.000	0.000	0.000
25	A	40	ASN	0	-0.063	-0.028	26.371	-0.746	-0.746	0.000	0.000	0.000	0.000
26	A	41	LEU	0	0.077	0.048	23.336	-0.178	-0.178	0.000	0.000	0.000	0.000
27	A	42	ASN	0	-0.010	-0.029	26.557	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	43	CYS	0	-0.031	-0.008	27.775	-0.206	-0.206	0.000	0.000	0.000	0.000
29	A	44	ILE	0	0.002	0.000	25.790	-0.166	-0.166	0.000	0.000	0.000	0.000
30	A	45	ARG	1	0.897	0.957	29.217	-9.650	-9.650	0.000	0.000	0.000	0.000
31	A	46	HIS	0	-0.081	-0.037	32.506	-0.334	-0.334	0.000	0.000	0.000	0.000
32	A	47	TYR	0	0.026	0.023	33.271	0.181	0.181	0.000	0.000	0.000	0.000
33	A	48	PRO	0	0.012	0.024	31.905	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	49	GLU	-1	-0.782	-0.887	33.991	8.043	8.043	0.000	0.000	0.000	0.000
35	A	50	PRO	0	-0.029	-0.016	35.472	0.182	0.182	0.000	0.000	0.000	0.000
36	A	51	ASP	-1	-0.763	-0.885	37.023	7.534	7.534	0.000	0.000	0.000	0.000
37	A	52	ALA	0	0.003	0.011	33.012	0.080	0.080	0.000	0.000	0.000	0.000
38	A	53	GLY	0	0.079	0.038	34.963	0.058	0.058	0.000	0.000	0.000	0.000
39	A	54	THR	0	-0.071	-0.064	35.733	-0.123	-0.123	0.000	0.000	0.000	0.000
40	A	55	LEU	0	-0.015	-0.007	29.589	0.010	0.010	0.000	0.000	0.000	0.000
41	A	56	ARG	1	0.827	0.892	33.859	-7.451	-7.451	0.000	0.000	0.000	0.000
42	A	57	GLN	0	-0.003	0.006	36.070	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	58	MET	0	-0.041	-0.025	34.191	0.013	0.013	0.000	0.000	0.000	0.000
44	A	59	LEU	0	0.019	0.015	30.608	0.015	0.015	0.000	0.000	0.000	0.000
45	A	60	ALA	0	-0.004	0.011	34.646	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	61	LYS	1	0.985	0.996	38.172	-7.473	-7.473	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.895	0.960	31.924	-8.922	-8.922	0.000	0.000	0.000	0.000
48	A	63	ASN	0	-0.007	-0.018	32.956	0.129	0.129	0.000	0.000	0.000	0.000
49	A	64	SER	0	-0.027	0.000	36.568	-0.157	-0.157	0.000	0.000	0.000	0.000
50	A	65	VAL	0	-0.015	-0.015	38.956	-0.199	-0.199	0.000	0.000	0.000	0.000
51	A	66	ASP	-1	-0.850	-0.917	41.022	6.607	6.607	0.000	0.000	0.000	0.000
52	A	67	ASN	0	0.004	-0.022	40.819	0.131	0.131	0.000	0.000	0.000	0.000
53	A	68	ASN	0	-0.028	-0.029	40.960	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	69	ALA	0	0.051	0.037	40.718	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	70	ILE	0	-0.029	0.000	34.717	0.160	0.160	0.000	0.000	0.000	0.000
56	A	71	LEU	0	0.021	0.013	35.562	-0.151	-0.151	0.000	0.000	0.000	0.000
57	A	72	VAL	0	-0.028	-0.015	30.585	0.198	0.198	0.000	0.000	0.000	0.000
58	A	73	THR	0	0.040	0.027	29.312	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	74	ASN	0	0.047	0.017	26.911	0.515	0.515	0.000	0.000	0.000	0.000
60	A	75	GLY	0	-0.034	-0.013	25.202	0.265	0.265	0.000	0.000	0.000	0.000
61	A	76	PRO	0	-0.011	-0.011	24.114	-0.296	-0.296	0.000	0.000	0.000	0.000
62	A	77	THR	0	0.037	0.002	24.941	-0.182	-0.182	0.000	0.000	0.000	0.000
63	A	78	ALA	0	0.006	0.021	27.368	-0.301	-0.301	0.000	0.000	0.000	0.000
64	A	79	ALA	0	0.018	0.002	29.871	-0.309	-0.309	0.000	0.000	0.000	0.000
65	A	80	PHE	0	0.020	0.015	27.088	-0.230	-0.230	0.000	0.000	0.000	0.000
66	A	81	TYR	0	0.047	-0.007	29.111	-0.387	-0.387	0.000	0.000	0.000	0.000
67	A	82	GLN	0	-0.072	-0.037	33.706	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	83	ILE	0	-0.023	-0.016	34.646	-0.260	-0.260	0.000	0.000	0.000	0.000
69	A	84	ALA	0	0.034	0.015	36.277	-0.222	-0.222	0.000	0.000	0.000	0.000
70	A	85	GLN	0	0.010	0.031	37.691	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	86	ALA	0	-0.078	-0.031	39.605	-0.210	-0.210	0.000	0.000	0.000	0.000
72	A	87	PHE	0	-0.052	-0.025	41.446	-0.260	-0.260	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.866	0.924	42.502	-6.775	-6.775	0.000	0.000	0.000	0.000
74	A	89	GLY	0	-0.043	-0.018	43.476	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	90	SER	0	-0.025	-0.010	42.832	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	91	ARG	1	0.825	0.904	43.774	-6.089	-6.089	0.000	0.000	0.000	0.000
77	A	92	SER	0	0.002	-0.012	38.809	0.040	0.040	0.000	0.000	0.000	0.000
78	A	93	LEU	0	0.018	0.022	39.869	0.050	0.050	0.000	0.000	0.000	0.000
79	A	94	ILE	0	-0.018	-0.036	33.681	0.143	0.143	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.022	0.006	33.990	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	96	ILE	0	-0.083	0.002	31.890	0.277	0.277	0.000	0.000	0.000	0.000
82	A	97	PRO	0	0.080	0.029	28.005	-0.141	-0.141	0.000	0.000	0.000	0.000
83	A	98	SER	0	-0.030	-0.040	28.154	0.009	0.009	0.000	0.000	0.000	0.000
84	A	99	PHE	0	-0.040	-0.030	22.765	0.314	0.314	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.052	0.025	26.100	-0.272	-0.272	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.843	-0.919	25.563	10.424	10.424	0.000	0.000	0.000	0.000
87	A	102	TYR	0	-0.065	-0.061	27.825	-0.177	-0.177	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.795	-0.895	31.498	8.522	8.522	0.000	0.000	0.000	0.000
89	A	104	ASP	-1	-0.843	-0.901	29.206	9.417	9.417	0.000	0.000	0.000	0.000
90	A	105	ALA	0	-0.021	-0.005	32.324	-0.227	-0.227	0.000	0.000	0.000	0.000
91	A	106	CYS	0	0.002	-0.010	33.944	-0.195	-0.195	0.000	0.000	0.000	0.000
92	A	107	ARG	1	0.844	0.923	32.204	-8.994	-8.994	0.000	0.000	0.000	0.000
93	A	108	MET	0	-0.079	-0.027	34.425	-0.086	-0.086	0.000	0.000	0.000	0.000
94	A	109	TYR	0	-0.069	-0.061	35.630	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.852	-0.915	39.850	6.661	6.661	0.000	0.000	0.000	0.000
96	A	111	HIS	0	0.050	0.039	39.868	-0.078	-0.078	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.866	-0.909	41.682	6.403	6.403	0.000	0.000	0.000	0.000
98	A	113	VAL	0	-0.019	-0.023	37.108	0.021	0.021	0.000	0.000	0.000	0.000
99	A	114	CYS	0	0.000	0.018	40.574	-0.075	-0.075	0.000	0.000	0.000	0.000
100	A	115	PHE	0	-0.006	-0.022	34.993	0.156	0.156	0.000	0.000	0.000	0.000
101	A	116	TYR	0	0.041	-0.002	37.281	-0.197	-0.197	0.000	0.000	0.000	0.000
102	A	117	PRO	0	0.042	0.043	35.763	0.287	0.287	0.000	0.000	0.000	0.000
103	A	118	SER	0	-0.051	-0.056	31.250	-0.186	-0.186	0.000	0.000	0.000	0.000
104	A	119	ASN	0	-0.040	-0.040	30.891	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	120	GLU	-1	-0.892	-0.926	35.143	7.564	7.564	0.000	0.000	0.000	0.000
106	A	121	ASP	-1	-0.828	-0.916	38.262	7.434	7.434	0.000	0.000	0.000	0.000
107	A	122	ILE	0	-0.005	-0.015	37.339	-0.086	-0.086	0.000	0.000	0.000	0.000
108	A	123	GLY	0	-0.058	-0.041	40.274	-0.109	-0.109	0.000	0.000	0.000	0.000
109	A	124	GLU	-1	-1.005	-0.995	43.145	6.480	6.480	0.000	0.000	0.000	0.000
110	A	125	ALA	0	-0.026	0.006	42.188	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	126	ASP	-1	-0.866	-0.918	44.354	6.084	6.084	0.000	0.000	0.000	0.000
112	A	127	PHE	0	-0.013	-0.035	41.917	0.128	0.128	0.000	0.000	0.000	0.000
113	A	128	SER	0	-0.068	-0.045	46.714	-0.083	-0.083	0.000	0.000	0.000	0.000
114	A	129	ASN	0	-0.064	-0.036	48.998	-0.148	-0.148	0.000	0.000	0.000	0.000
115	A	130	MET	0	-0.001	0.010	43.757	0.098	0.098	0.000	0.000	0.000	0.000
116	A	131	ASP	-1	-0.776	-0.863	44.558	6.451	6.451	0.000	0.000	0.000	0.000
117	A	132	PHE	0	-0.079	-0.046	39.647	0.075	0.075	0.000	0.000	0.000	0.000
118	A	133	CYS	0	0.000	0.027	39.183	0.037	0.037	0.000	0.000	0.000	0.000
119	A	134	TRP	0	-0.036	-0.012	33.454	0.221	0.221	0.000	0.000	0.000	0.000
120	A	135	LEU	0	0.000	-0.005	33.451	0.144	0.144	0.000	0.000	0.000	0.000
121	A	136	CYS	0	-0.059	-0.022	27.352	0.215	0.215	0.000	0.000	0.000	0.000
122	A	137	ASN	0	-0.017	0.030	29.978	0.027	0.027	0.000	0.000	0.000	0.000
123	A	138	PRO	0	-0.013	-0.026	25.603	-0.053	-0.053	0.000	0.000	0.000	0.000
124	A	139	ASN	0	-0.043	-0.045	26.794	0.274	0.274	0.000	0.000	0.000	0.000
125	A	140	ASN	0	-0.007	0.023	22.639	0.678	0.678	0.000	0.000	0.000	0.000
126	A	141	PRO	0	0.002	-0.005	23.248	-0.207	-0.207	0.000	0.000	0.000	0.000
127	A	142	ASP	-1	-0.764	-0.869	23.867	10.335	10.335	0.000	0.000	0.000	0.000
128	A	143	GLY	0	-0.012	-0.004	25.972	0.048	0.048	0.000	0.000	0.000	0.000
129	A	144	ARG	1	0.880	0.958	26.435	-9.025	-9.025	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.005	-0.019	29.544	0.122	0.122	0.000	0.000	0.000	0.000
131	A	146	LEU	0	0.006	0.006	31.630	-0.168	-0.168	0.000	0.000	0.000	0.000
132	A	147	GLN	0	0.006	-0.009	34.582	0.071	0.071	0.000	0.000	0.000	0.000
133	A	148	ARG	1	0.795	0.877	36.593	-7.693	-7.693	0.000	0.000	0.000	0.000
134	A	149	THR	0	-0.015	-0.034	37.728	-0.082	-0.082	0.000	0.000	0.000	0.000
135	A	150	GLU	-1	-0.772	-0.854	39.095	6.896	6.896	0.000	0.000	0.000	0.000
136	A	151	ILE	0	0.005	-0.005	35.147	-0.081	-0.081	0.000	0.000	0.000	0.000
137	A	152	LEU	0	-0.048	-0.038	39.831	-0.129	-0.129	0.000	0.000	0.000	0.000
138	A	153	ARG	1	0.851	0.912	42.773	-6.873	-6.873	0.000	0.000	0.000	0.000
139	A	154	LEU	0	0.060	0.068	39.737	-0.096	-0.096	0.000	0.000	0.000	0.000
140	A	155	LEU	0	-0.103	-0.043	40.176	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	156	ASN	0	-0.043	-0.033	44.250	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	157	ASP	-1	-0.902	-0.945	47.231	6.117	6.117	0.000	0.000	0.000	0.000
143	A	158	HIS	0	-0.004	0.001	45.443	-0.153	-0.153	0.000	0.000	0.000	0.000
144	A	159	PRO	0	-0.010	-0.017	46.692	0.130	0.130	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.949	-0.968	48.335	5.918	5.918	0.000	0.000	0.000	0.000
146	A	161	THR	0	-0.033	-0.006	42.661	0.034	0.034	0.000	0.000	0.000	0.000
147	A	162	THR	0	-0.070	-0.046	40.580	0.029	0.029	0.000	0.000	0.000	0.000
148	A	163	PHE	0	0.021	-0.008	38.777	0.178	0.178	0.000	0.000	0.000	0.000
149	A	164	VAL	0	-0.043	-0.025	34.160	0.047	0.047	0.000	0.000	0.000	0.000
150	A	165	LEU	0	-0.015	-0.017	32.315	0.175	0.175	0.000	0.000	0.000	0.000
151	A	166	ASP	-1	-0.723	-0.824	27.311	10.566	10.566	0.000	0.000	0.000	0.000
152	A	167	GLN	0	0.046	0.010	29.214	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	168	SER	0	-0.059	-0.066	23.734	0.243	0.243	0.000	0.000	0.000	0.000
154	A	169	TYR	0	0.005	-0.005	20.601	0.502	0.502	0.000	0.000	0.000	0.000
155	A	170	VAL	0	0.009	0.022	24.753	0.031	0.031	0.000	0.000	0.000	0.000
156	A	171	SER	0	0.018	0.004	23.179	-0.129	-0.129	0.000	0.000	0.000	0.000
157	A	172	PHE	0	-0.106	-0.062	18.892	0.333	0.333	0.000	0.000	0.000	0.000
158	A	173	THR	0	0.092	0.036	23.758	0.038	0.038	0.000	0.000	0.000	0.000
159	A	174	THR	0	-0.082	-0.044	27.036	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	175	GLU	-1	-0.872	-0.918	29.396	8.572	8.572	0.000	0.000	0.000	0.000
161	A	176	GLU	-1	-0.819	-0.899	32.282	7.813	7.813	0.000	0.000	0.000	0.000
162	A	177	VAL	0	-0.008	0.008	30.578	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	178	ILE	0	0.018	-0.005	34.049	-0.200	-0.200	0.000	0.000	0.000	0.000
164	A	179	ARG	1	0.794	0.873	34.203	-7.601	-7.601	0.000	0.000	0.000	0.000
165	A	180	PRO	0	0.041	0.012	34.220	-0.201	-0.201	0.000	0.000	0.000	0.000
166	A	181	ALA	0	-0.020	-0.023	36.878	-0.172	-0.172	0.000	0.000	0.000	0.000
167	A	182	ASP	-1	-0.709	-0.812	38.995	7.304	7.304	0.000	0.000	0.000	0.000
168	A	183	ILE	0	-0.027	-0.001	39.520	-0.154	-0.154	0.000	0.000	0.000	0.000
169	A	184	LYS	1	0.875	0.931	42.233	-6.965	-6.965	0.000	0.000	0.000	0.000
170	A	185	GLY	0	-0.010	0.006	45.368	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	186	ARG	1	0.907	0.949	43.020	-6.814	-6.814	0.000	0.000	0.000	0.000
172	A	187	LYN	0	0.016	0.016	45.273	0.109	0.109	0.000	0.000	0.000	0.000
173	A	188	ASN	0	-0.013	0.003	44.251	0.097	0.097	0.000	0.000	0.000	0.000
174	A	189	LEU	0	0.016	0.027	37.734	0.131	0.131	0.000	0.000	0.000	0.000
175	A	190	VAL	0	-0.011	-0.002	36.396	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	191	MET	0	-0.076	-0.009	33.847	0.094	0.094	0.000	0.000	0.000	0.000
177	A	192	VAL	0	0.009	0.014	29.333	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	193	TYR	0	0.019	-0.014	28.708	0.163	0.163	0.000	0.000	0.000	0.000
179	A	194	SER	0	-0.003	-0.031	22.890	0.104	0.104	0.000	0.000	0.000	0.000
180	A	195	PHE	0	0.026	0.006	22.809	0.014	0.014	0.000	0.000	0.000	0.000
181	A	196	SER	0	-0.053	-0.028	19.380	0.483	0.483	0.000	0.000	0.000	0.000
182	A	197	HIS	0	0.068	0.051	18.083	0.494	0.494	0.000	0.000	0.000	0.000
183	A	198	ALA	0	0.056	0.032	18.174	0.656	0.656	0.000	0.000	0.000	0.000
184	A	199	TYR	0	0.033	0.000	18.942	0.076	0.076	0.000	0.000	0.000	0.000
185	A	200	GLY	0	0.066	0.044	15.149	0.341	0.341	0.000	0.000	0.000	0.000
186	A	201	ILE	0	-0.022	-0.010	15.074	0.738	0.738	0.000	0.000	0.000	0.000
187	A	202	PRO	0	0.030	0.005	15.052	-0.797	-0.797	0.000	0.000	0.000	0.000
188	A	203	GLY	0	0.001	0.000	16.800	-0.554	-0.554	0.000	0.000	0.000	0.000
189	A	204	LEU	0	0.016	0.009	18.039	-0.383	-0.383	0.000	0.000	0.000	0.000
190	A	205	ARG	1	0.830	0.931	20.803	-12.907	-12.907	0.000	0.000	0.000	0.000
191	A	206	ILE	0	0.081	0.034	23.229	-0.405	-0.405	0.000	0.000	0.000	0.000
192	A	207	GLY	0	-0.010	-0.013	24.863	0.371	0.371	0.000	0.000	0.000	0.000
193	A	208	TYR	0	-0.037	-0.024	27.552	-0.170	-0.170	0.000	0.000	0.000	0.000
194	A	209	ILE	0	0.052	0.039	31.208	0.101	0.101	0.000	0.000	0.000	0.000
195	A	210	VAL	0	-0.015	-0.012	34.306	-0.110	-0.110	0.000	0.000	0.000	0.000
196	A	211	ALA	0	0.041	0.019	36.764	0.006	0.006	0.000	0.000	0.000	0.000
197	A	212	ASN	0	0.018	0.010	40.156	-0.104	-0.104	0.000	0.000	0.000	0.000
198	A	213	LYS	1	0.945	0.941	43.783	-6.171	-6.171	0.000	0.000	0.000	0.000
199	A	214	ASP	-1	-0.874	-0.939	45.283	6.045	6.045	0.000	0.000	0.000	0.000
200	A	215	PHE	0	0.032	0.009	39.106	0.026	0.026	0.000	0.000	0.000	0.000
201	A	216	MET	0	-0.028	-0.016	37.774	0.057	0.057	0.000	0.000	0.000	0.000
202	A	217	LYS	1	0.956	0.968	42.218	-6.074	-6.074	0.000	0.000	0.000	0.000
203	A	218	ARG	1	0.886	0.953	44.375	-6.504	-6.504	0.000	0.000	0.000	0.000
204	A	219	VAL	0	0.010	0.004	37.771	0.042	0.042	0.000	0.000	0.000	0.000
205	A	220	ALA	0	-0.031	-0.012	40.433	0.097	0.097	0.000	0.000	0.000	0.000
206	A	221	ALA	0	-0.044	-0.011	41.694	0.017	0.017	0.000	0.000	0.000	0.000
207	A	222	PHE	0	-0.002	-0.003	40.011	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	223	SER	0	0.012	0.012	37.980	0.242	0.242	0.000	0.000	0.000	0.000
209	A	224	THR	0	-0.008	0.004	35.709	-0.128	-0.128	0.000	0.000	0.000	0.000
210	A	225	PRO	0	-0.008	-0.007	36.622	0.161	0.161	0.000	0.000	0.000	0.000
211	A	226	TRP	0	-0.005	-0.023	34.300	0.051	0.051	0.000	0.000	0.000	0.000
212	A	227	ALA	0	0.012	0.028	32.534	0.206	0.206	0.000	0.000	0.000	0.000
213	A	228	VAL	0	-0.036	-0.013	28.730	0.322	0.322	0.000	0.000	0.000	0.000
214	A	229	ASN	0	0.030	0.008	24.664	-0.094	-0.094	0.000	0.000	0.000	0.000
215	A	230	ALA	0	0.046	0.010	28.193	0.084	0.084	0.000	0.000	0.000	0.000
216	A	231	LEU	0	0.097	0.034	22.709	-0.058	-0.058	0.000	0.000	0.000	0.000
217	A	232	ALA	0	-0.009	0.007	24.220	0.191	0.191	0.000	0.000	0.000	0.000
218	A	233	ILE	0	-0.019	-0.018	25.191	-0.060	-0.060	0.000	0.000	0.000	0.000
219	A	234	GLU	-1	-0.864	-0.915	26.430	9.768	9.768	0.000	0.000	0.000	0.000
220	A	235	ALA	0	-0.002	-0.005	22.379	0.062	0.062	0.000	0.000	0.000	0.000
221	A	236	ALA	0	-0.012	-0.007	24.315	0.027	0.027	0.000	0.000	0.000	0.000
222	A	237	LYS	1	0.898	0.947	26.428	-9.123	-9.123	0.000	0.000	0.000	0.000
223	A	238	PHE	0	0.046	0.034	23.693	-0.224	-0.224	0.000	0.000	0.000	0.000
224	A	239	ILE	0	0.015	0.010	21.654	-0.093	-0.093	0.000	0.000	0.000	0.000
225	A	240	LEU	0	-0.043	-0.023	25.553	-0.186	-0.186	0.000	0.000	0.000	0.000
226	A	241	ILE	0	-0.039	-0.011	29.223	-0.266	-0.266	0.000	0.000	0.000	0.000
227	A	242	HIS	1	0.810	0.907	26.217	-10.742	-10.742	0.000	0.000	0.000	0.000
228	A	243	PRO	0	0.033	0.016	26.417	0.332	0.332	0.000	0.000	0.000	0.000
229	A	244	ALA	0	0.019	0.012	26.549	0.254	0.254	0.000	0.000	0.000	0.000
230	A	245	GLN	0	-0.041	-0.014	21.670	-0.204	-0.204	0.000	0.000	0.000	0.000
231	A	246	PHE	0	0.003	0.002	19.913	0.477	0.477	0.000	0.000	0.000	0.000
232	A	247	THR	0	-0.045	-0.027	22.619	-0.099	-0.099	0.000	0.000	0.000	0.000
233	A	248	LEU	0	0.019	0.019	19.577	0.377	0.377	0.000	0.000	0.000	0.000
234	A	249	PRO	0	-0.027	0.000	18.923	-0.542	-0.542	0.000	0.000	0.000	0.000
235	A	250	ILE	0	0.045	0.014	21.108	0.488	0.488	0.000	0.000	0.000	0.000
236	A	251	ARG	1	0.992	0.996	23.155	-9.868	-9.868	0.000	0.000	0.000	0.000
237	A	252	LYS	1	0.966	0.980	16.954	-15.935	-15.935	0.000	0.000	0.000	0.000
238	A	253	TRP	0	-0.022	-0.017	15.871	-0.025	-0.025	0.000	0.000	0.000	0.000
239	A	254	GLN	0	0.086	0.055	19.966	0.272	0.272	0.000	0.000	0.000	0.000
240	A	255	ARG	1	0.907	0.950	21.465	-13.232	-13.232	0.000	0.000	0.000	0.000
241	A	256	ASN	0	0.004	-0.007	17.240	-0.460	-0.460	0.000	0.000	0.000	0.000
242	A	257	THR	0	0.041	0.030	20.032	0.599	0.599	0.000	0.000	0.000	0.000
243	A	258	VAL	0	0.001	0.022	21.110	-0.088	-0.088	0.000	0.000	0.000	0.000
244	A	259	ASP	-1	-0.912	-0.958	21.511	12.958	12.958	0.000	0.000	0.000	0.000
245	A	260	PHE	0	-0.030	-0.016	15.746	0.231	0.231	0.000	0.000	0.000	0.000
246	A	261	ILE	0	0.046	0.013	20.670	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	262	THR	0	-0.039	-0.023	23.502	-0.456	-0.456	0.000	0.000	0.000	0.000
248	A	263	ALA	0	-0.034	-0.022	21.492	-0.283	-0.283	0.000	0.000	0.000	0.000
249	A	264	LEU	0	0.029	0.000	19.289	-0.084	-0.084	0.000	0.000	0.000	0.000
250	A	265	ASN	0	0.009	0.007	23.079	-0.266	-0.266	0.000	0.000	0.000	0.000
251	A	266	ARG	1	0.886	0.955	25.976	-11.500	-11.500	0.000	0.000	0.000	0.000
252	A	267	LEU	0	-0.024	0.008	20.911	-0.163	-0.163	0.000	0.000	0.000	0.000
253	A	268	ASP	-1	-0.807	-0.897	25.525	9.740	9.740	0.000	0.000	0.000	0.000
254	A	269	GLY	0	-0.037	-0.031	26.613	0.206	0.206	0.000	0.000	0.000	0.000
255	A	270	VAL	0	-0.048	-0.029	22.873	0.144	0.144	0.000	0.000	0.000	0.000
256	A	271	GLU	-1	-0.900	-0.928	26.238	9.659	9.659	0.000	0.000	0.000	0.000
257	A	272	VAL	0	-0.044	-0.029	23.683	0.326	0.326	0.000	0.000	0.000	0.000
258	A	273	HIS	0	-0.033	-0.011	26.146	-0.565	-0.565	0.000	0.000	0.000	0.000
259	A	274	PRO	0	-0.003	-0.009	26.750	0.344	0.344	0.000	0.000	0.000	0.000
260	A	275	SER	0	0.010	-0.007	24.063	-0.116	-0.116	0.000	0.000	0.000	0.000
261	A	276	GLY	0	0.013	0.018	27.068	-0.049	-0.049	0.000	0.000	0.000	0.000
262	A	277	THR	0	-0.078	-0.054	22.962	0.095	0.095	0.000	0.000	0.000	0.000
263	A	278	THR	0	-0.026	-0.023	19.077	-0.079	-0.079	0.000	0.000	0.000	0.000
264	A	279	PHE	0	-0.029	-0.003	18.595	0.898	0.898	0.000	0.000	0.000	0.000
265	A	280	PHE	0	0.013	0.009	19.182	-0.614	-0.614	0.000	0.000	0.000	0.000
266	A	281	LEU	0	0.060	0.025	21.254	0.616	0.616	0.000	0.000	0.000	0.000
267	A	282	LEU	0	-0.046	-0.018	20.358	-0.147	-0.147	0.000	0.000	0.000	0.000
268	A	283	ARG	1	0.895	0.940	23.793	-9.770	-9.770	0.000	0.000	0.000	0.000
269	A	284	LEU	0	-0.017	-0.006	22.000	0.099	0.099	0.000	0.000	0.000	0.000
270	A	285	LYS	1	0.867	0.935	25.993	-10.367	-10.367	0.000	0.000	0.000	0.000
271	A	286	LYS	1	0.891	0.923	27.699	-9.787	-9.787	0.000	0.000	0.000	0.000
272	A	287	GLY	0	0.071	0.061	24.817	0.356	0.356	0.000	0.000	0.000	0.000
273	A	288	THR	0	-0.018	-0.036	24.361	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	289	ALA	0	-0.006	-0.008	21.697	0.600	0.600	0.000	0.000	0.000	0.000
275	A	290	ALA	0	0.003	0.000	20.146	0.807	0.807	0.000	0.000	0.000	0.000
276	A	291	GLU	-1	-0.872	-0.926	19.509	12.757	12.757	0.000	0.000	0.000	0.000
277	A	292	LEU	0	0.012	0.006	17.550	0.773	0.773	0.000	0.000	0.000	0.000
278	A	293	LYS	1	0.918	0.945	15.400	-15.558	-15.558	0.000	0.000	0.000	0.000
279	A	294	LYS	1	0.804	0.881	14.397	-15.221	-15.221	0.000	0.000	0.000	0.000
280	A	295	TYR	0	0.045	0.026	14.109	0.911	0.911	0.000	0.000	0.000	0.000
281	A	296	MET	0	0.018	0.022	12.529	1.176	1.176	0.000	0.000	0.000	0.000
282	A	297	LEU	0	-0.056	-0.005	8.649	2.117	2.117	0.000	0.000	0.000	0.000
283	A	298	GLU	-1	-0.830	-0.911	9.139	20.290	20.290	0.000	0.000	0.000	0.000
284	A	299	GLU	-1	-0.950	-0.971	10.230	20.652	20.652	0.000	0.000	0.000	0.000
285	A	300	TYR	0	-0.035	-0.033	9.024	1.707	1.707	0.000	0.000	0.000	0.000
286	A	301	ASN	0	-0.047	0.003	4.541	3.436	3.570	-0.001	-0.010	-0.123	0.000
287	A	302	MET	0	-0.055	-0.033	6.338	1.583	1.583	0.000	0.000	0.000	0.000
288	A	303	LEU	0	-0.017	-0.001	9.038	-2.092	-2.092	0.000	0.000	0.000	0.000
289	A	304	ILE	0	0.057	0.029	10.842	-0.283	-0.283	0.000	0.000	0.000	0.000
290	A	305	ARG	1	0.795	0.872	14.265	-13.513	-13.513	0.000	0.000	0.000	0.000
291	A	306	ASP	-1	-0.818	-0.918	17.077	12.756	12.756	0.000	0.000	0.000	0.000
292	A	307	ALA	0	-0.036	-0.020	20.110	-0.080	-0.080	0.000	0.000	0.000	0.000
293	A	308	SER	0	0.066	0.038	22.823	-0.591	-0.591	0.000	0.000	0.000	0.000
294	A	309	ASN	0	-0.030	-0.006	23.998	-0.093	-0.093	0.000	0.000	0.000	0.000
295	A	310	PHE	0	-0.043	-0.006	22.217	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	311	ARG	1	0.872	0.930	27.424	-8.751	-8.751	0.000	0.000	0.000	0.000
297	A	312	GLY	0	0.036	0.007	31.104	0.006	0.006	0.000	0.000	0.000	0.000
298	A	313	LEU	0	-0.066	-0.012	26.105	0.047	0.047	0.000	0.000	0.000	0.000
299	A	314	ASP	-1	-0.733	-0.829	29.609	9.974	9.974	0.000	0.000	0.000	0.000
300	A	315	GLU	-1	-0.918	-0.981	26.426	11.004	11.004	0.000	0.000	0.000	0.000
301	A	316	SER	0	-0.051	-0.039	25.760	0.442	0.442	0.000	0.000	0.000	0.000
302	A	317	TYR	0	0.037	0.035	24.923	0.178	0.178	0.000	0.000	0.000	0.000
303	A	318	VAL	0	0.008	0.004	19.166	0.327	0.327	0.000	0.000	0.000	0.000
304	A	319	ARG	1	0.834	0.912	17.176	-14.693	-14.693	0.000	0.000	0.000	0.000
305	A	320	ILE	0	-0.029	-0.018	15.745	1.023	1.023	0.000	0.000	0.000	0.000
306	A	321	THR	0	-0.015	-0.046	14.455	-1.106	-1.106	0.000	0.000	0.000	0.000
307	A	322	THR	0	-0.020	-0.024	14.325	1.202	1.202	0.000	0.000	0.000	0.000
308	A	323	GLN	0	0.040	0.054	9.364	-1.082	-1.082	0.000	0.000	0.000	0.000
309	A	324	ARG	1	0.829	0.869	9.607	-27.021	-27.021	0.000	0.000	0.000	0.000
310	A	325	PRO	0	0.030	0.013	13.076	0.335	0.335	0.000	0.000	0.000	0.000
311	A	326	ALA	0	0.027	0.012	12.172	-0.105	-0.105	0.000	0.000	0.000	0.000
312	A	327	GLN	0	0.051	0.022	6.882	-1.838	-1.838	0.000	0.000	0.000	0.000
313	A	328	ASN	0	0.029	0.007	11.119	0.576	0.576	0.000	0.000	0.000	0.000
314	A	329	GLN	0	-0.015	-0.013	14.506	-0.632	-0.632	0.000	0.000	0.000	0.000
315	A	330	LEU	0	-0.031	-0.027	9.193	-0.704	-0.704	0.000	0.000	0.000	0.000
316	A	331	PHE	0	0.060	0.023	12.814	0.215	0.215	0.000	0.000	0.000	0.000
317	A	332	ILE	0	0.002	-0.002	13.847	-0.750	-0.750	0.000	0.000	0.000	0.000
318	A	333	LYS	1	0.970	0.990	15.142	-18.116	-18.116	0.000	0.000	0.000	0.000
319	A	334	ALA	0	0.020	0.028	12.439	-0.551	-0.551	0.000	0.000	0.000	0.000
320	A	335	LEU	0	0.014	-0.005	14.489	-0.570	-0.570	0.000	0.000	0.000	0.000
321	A	336	GLU	-1	-0.957	-0.979	17.624	13.404	13.404	0.000	0.000	0.000	0.000
322	A	337	THR	0	-0.003	-0.005	16.798	0.009	0.009	0.000	0.000	0.000	0.000
323	A	338	PHE	0	-0.024	-0.007	17.840	-0.351	-0.351	0.000	0.000	0.000	0.000
324	A	339	LEU	0	-0.002	-0.004	19.432	-0.604	-0.604	0.000	0.000	0.000	0.000
325	A	340	GLU	-1	-1.005	-0.981	21.058	13.523	13.523	0.000	0.000	0.000	0.000
326	A	341	LYS	1	0.855	0.936	19.082	-14.793	-14.793	0.000	0.000	0.000	0.000

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