FMO DATABASE

FMODB ID: KGYK3

Calculation Name: 2E31-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E31

Chain ID: A

ChEMBL ID:

UniProt ID: Q80UW2

Base Structure: X-ray

Registration Date: 2023-09-24

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3119392.004719
FMO2-HF: Nuclear repulsion	3019211.921869
FMO2-HF: Total energy	-100180.08285
FMO2-MP2: Total energy	-100475.028033

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:47:ALA)

Summations of interaction energy for fragment #1(A:47:ALA)

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.
-6.148	-2.291	0.227	-2.023	-2.061	-0.008

Interaction energy analysis for fragmet #1(A:47:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.008

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	49	GLU	-1	-0.885	-0.940	3.003	-4.940	-1.083	0.227	-2.023	-2.061	-0.008
4	A	50	TYR	0	0.044	0.019	5.709	0.634	0.634	0.000	0.000	0.000	0.000
5	A	51	LEU	0	-0.035	-0.026	9.249	0.183	0.183	0.000	0.000	0.000	0.000
6	A	52	ALA	0	-0.024	-0.003	8.313	0.172	0.172	0.000	0.000	0.000	0.000
7	A	53	GLU	-1	-0.928	-0.974	7.567	-2.078	-2.078	0.000	0.000	0.000	0.000
8	A	54	LEU	0	-0.042	0.004	10.550	0.118	0.118	0.000	0.000	0.000	0.000
9	A	55	PRO	0	0.050	0.013	13.896	0.070	0.070	0.000	0.000	0.000	0.000
10	A	56	GLU	-1	-0.750	-0.870	16.997	-0.324	-0.324	0.000	0.000	0.000	0.000
11	A	57	PRO	0	0.018	0.003	19.323	0.012	0.012	0.000	0.000	0.000	0.000
12	A	58	LEU	0	-0.013	-0.006	18.425	0.018	0.018	0.000	0.000	0.000	0.000
13	A	59	LEU	0	0.003	0.007	15.319	0.001	0.001	0.000	0.000	0.000	0.000
14	A	60	LEU	0	0.029	0.005	18.475	0.024	0.024	0.000	0.000	0.000	0.000
15	A	61	ARG	1	0.760	0.835	22.128	0.245	0.245	0.000	0.000	0.000	0.000
16	A	62	VAL	0	-0.037	-0.013	17.998	0.013	0.013	0.000	0.000	0.000	0.000
17	A	63	LEU	0	0.002	-0.010	19.034	0.022	0.022	0.000	0.000	0.000	0.000
18	A	64	ALA	0	0.036	0.014	22.140	0.022	0.022	0.000	0.000	0.000	0.000
19	A	65	GLU	-1	-0.785	-0.855	24.624	-0.189	-0.189	0.000	0.000	0.000	0.000
20	A	66	LEU	0	-0.042	-0.002	20.997	0.011	0.011	0.000	0.000	0.000	0.000
21	A	67	PRO	0	0.014	0.007	25.682	0.007	0.007	0.000	0.000	0.000	0.000
22	A	68	ALA	0	0.043	0.021	27.245	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	69	THR	0	0.032	0.003	28.371	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	70	GLU	-1	-0.872	-0.937	24.443	-0.117	-0.117	0.000	0.000	0.000	0.000
25	A	71	LEU	0	-0.014	-0.001	22.875	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	72	VAL	0	0.034	0.007	23.806	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	73	GLN	0	-0.034	-0.012	25.719	0.002	0.002	0.000	0.000	0.000	0.000
28	A	74	ALA	0	-0.011	-0.009	21.903	0.010	0.010	0.000	0.000	0.000	0.000
29	A	75	CYS	0	-0.029	-0.012	19.521	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	76	ARG	1	0.876	0.919	19.196	0.066	0.066	0.000	0.000	0.000	0.000
31	A	77	LEU	0	-0.034	-0.020	19.849	0.011	0.011	0.000	0.000	0.000	0.000
32	A	78	VAL	0	-0.046	0.004	14.017	0.014	0.014	0.000	0.000	0.000	0.000
33	A	79	CYS	0	-0.037	-0.008	13.051	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	80	LEU	0	0.029	0.009	15.075	0.000	0.000	0.000	0.000	0.000	0.000
35	A	81	ARG	1	0.867	0.920	13.217	0.514	0.514	0.000	0.000	0.000	0.000
36	A	82	TRP	0	0.033	-0.009	14.257	0.021	0.021	0.000	0.000	0.000	0.000
37	A	83	LYS	1	0.869	0.935	17.935	0.124	0.124	0.000	0.000	0.000	0.000
38	A	84	GLU	-1	-0.985	-0.991	19.999	-0.167	-0.167	0.000	0.000	0.000	0.000
39	A	85	LEU	0	-0.021	-0.017	18.432	0.009	0.009	0.000	0.000	0.000	0.000
40	A	86	VAL	0	-0.037	-0.012	21.728	0.008	0.008	0.000	0.000	0.000	0.000
41	A	87	ASP	-1	-0.782	-0.862	23.888	-0.088	-0.088	0.000	0.000	0.000	0.000
42	A	88	GLY	0	-0.001	0.015	25.130	0.009	0.009	0.000	0.000	0.000	0.000
43	A	89	ALA	0	0.028	0.004	26.657	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	90	PRO	0	0.015	-0.004	25.686	0.000	0.000	0.000	0.000	0.000	0.000
45	A	91	LEU	0	0.000	0.019	23.284	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	92	TRP	0	-0.020	-0.019	26.300	0.003	0.003	0.000	0.000	0.000	0.000
47	A	93	LEU	0	0.044	0.053	29.744	0.005	0.005	0.000	0.000	0.000	0.000
48	A	94	LEU	0	-0.023	-0.010	25.756	0.002	0.002	0.000	0.000	0.000	0.000
49	A	95	LYS	1	0.801	0.885	27.318	0.147	0.147	0.000	0.000	0.000	0.000
50	A	96	CYS	0	-0.028	-0.001	30.640	0.009	0.009	0.000	0.000	0.000	0.000
51	A	97	GLN	0	-0.024	-0.006	31.912	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	98	GLN	0	-0.037	-0.013	28.296	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	99	GLU	-1	-0.829	-0.885	31.858	-0.114	-0.114	0.000	0.000	0.000	0.000
54	A	100	GLY	0	-0.015	-0.001	35.422	0.007	0.007	0.000	0.000	0.000	0.000
55	A	101	LEU	0	-0.028	-0.017	35.675	0.005	0.005	0.000	0.000	0.000	0.000
56	A	102	VAL	0	-0.015	0.003	36.646	0.003	0.003	0.000	0.000	0.000	0.000
57	A	103	PRO	0	-0.003	0.019	39.404	0.001	0.001	0.000	0.000	0.000	0.000
58	A	104	GLU	-1	-0.888	-0.964	43.084	-0.083	-0.083	0.000	0.000	0.000	0.000
59	A	105	GLY	0	-0.095	-0.032	44.834	0.001	0.001	0.000	0.000	0.000	0.000
60	A	106	SER	0	-0.076	-0.032	41.033	0.001	0.001	0.000	0.000	0.000	0.000
61	A	107	ALA	0	-0.036	-0.026	38.494	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	108	ASP	-1	-0.931	-0.984	33.887	-0.123	-0.123	0.000	0.000	0.000	0.000
63	A	109	GLU	-1	-0.846	-0.922	34.634	-0.094	-0.094	0.000	0.000	0.000	0.000
64	A	110	GLU	-1	-0.978	-1.007	36.049	-0.078	-0.078	0.000	0.000	0.000	0.000
65	A	111	ARG	1	0.876	0.928	36.359	0.082	0.082	0.000	0.000	0.000	0.000
66	A	112	ASP	-1	-0.865	-0.907	36.367	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	113	HIS	0	0.008	-0.017	30.046	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	114	TRP	0	0.055	0.024	32.121	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	115	GLN	0	-0.059	-0.026	28.334	0.007	0.007	0.000	0.000	0.000	0.000
70	A	116	GLN	0	0.012	0.027	32.170	0.002	0.002	0.000	0.000	0.000	0.000
71	A	117	PHE	0	0.086	0.045	35.617	0.003	0.003	0.000	0.000	0.000	0.000
72	A	118	TYR	0	-0.003	-0.035	32.544	0.003	0.003	0.000	0.000	0.000	0.000
73	A	119	PHE	0	-0.052	-0.040	30.688	0.002	0.002	0.000	0.000	0.000	0.000
74	A	120	LEU	0	0.004	0.010	36.045	0.003	0.003	0.000	0.000	0.000	0.000
75	A	121	SER	0	0.012	-0.010	38.490	0.003	0.003	0.000	0.000	0.000	0.000
76	A	122	LYS	1	0.808	0.889	34.616	0.097	0.097	0.000	0.000	0.000	0.000
77	A	123	ARG	1	0.837	0.922	34.928	0.063	0.063	0.000	0.000	0.000	0.000
78	A	124	ARG	1	0.808	0.904	40.976	0.057	0.057	0.000	0.000	0.000	0.000
79	A	125	ARG	1	0.742	0.859	42.751	0.045	0.045	0.000	0.000	0.000	0.000
80	A	126	ASN	0	0.045	0.010	46.869	0.002	0.002	0.000	0.000	0.000	0.000
81	A	127	LEU	0	-0.010	-0.007	46.195	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	128	LEU	0	-0.044	0.004	49.992	0.002	0.002	0.000	0.000	0.000	0.000
83	A	129	ARG	1	0.836	0.900	52.578	0.024	0.024	0.000	0.000	0.000	0.000
84	A	130	ASN	0	-0.003	0.008	54.510	0.000	0.000	0.000	0.000	0.000	0.000
85	A	131	PRO	0	0.036	0.015	55.727	0.001	0.001	0.000	0.000	0.000	0.000
86	A	132	CYS	0	-0.056	-0.036	58.379	0.000	0.000	0.000	0.000	0.000	0.000
87	A	133	GLY	0	0.040	0.032	61.161	0.001	0.001	0.000	0.000	0.000	0.000
88	A	134	GLU	-1	-0.856	-0.934	59.296	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	135	GLU	-1	-0.892	-0.953	56.568	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	136	ASP	-1	-0.938	-0.960	60.734	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	137	LEU	0	0.019	-0.023	63.093	0.000	0.000	0.000	0.000	0.000	0.000
92	A	138	GLU	-1	-0.861	-0.907	56.487	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	139	GLY	0	-0.025	-0.035	56.572	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	140	TRP	0	-0.047	-0.009	57.251	0.000	0.000	0.000	0.000	0.000	0.000
95	A	141	SER	0	-0.060	-0.041	59.348	0.001	0.001	0.000	0.000	0.000	0.000
96	A	142	ASP	-1	-0.792	-0.901	61.273	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	143	VAL	0	-0.028	-0.005	64.034	0.000	0.000	0.000	0.000	0.000	0.000
98	A	144	GLU	-1	-0.866	-0.912	66.416	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	145	HIS	0	0.022	0.008	68.542	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	146	GLY	0	0.053	0.027	72.219	0.001	0.001	0.000	0.000	0.000	0.000
101	A	147	GLY	0	0.014	-0.006	75.126	0.000	0.000	0.000	0.000	0.000	0.000
102	A	148	ASP	-1	-0.825	-0.916	77.703	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	149	GLY	0	-0.017	-0.010	73.605	0.000	0.000	0.000	0.000	0.000	0.000
104	A	150	TRP	0	-0.042	-0.037	67.480	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	151	LYS	1	0.799	0.900	70.965	0.019	0.019	0.000	0.000	0.000	0.000
106	A	152	VAL	0	0.040	0.042	65.924	0.000	0.000	0.000	0.000	0.000	0.000
107	A	153	GLU	-1	-0.867	-0.912	68.714	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	154	GLU	-1	-0.808	-0.898	66.959	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	155	LEU	0	-0.039	0.012	65.310	0.001	0.001	0.000	0.000	0.000	0.000
110	A	156	PRO	0	-0.032	-0.019	69.219	0.000	0.000	0.000	0.000	0.000	0.000
111	A	157	GLY	0	0.060	0.026	71.459	0.001	0.001	0.000	0.000	0.000	0.000
112	A	158	ASP	-1	-0.864	-0.922	73.280	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	159	ASN	0	-0.031	-0.021	77.038	0.000	0.000	0.000	0.000	0.000	0.000
114	A	160	GLY	0	0.061	0.049	74.473	0.000	0.000	0.000	0.000	0.000	0.000
115	A	161	VAL	0	-0.049	-0.011	71.053	0.000	0.000	0.000	0.000	0.000	0.000
116	A	162	GLU	-1	-0.841	-0.940	68.155	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	163	PHE	0	0.002	0.005	61.464	0.000	0.000	0.000	0.000	0.000	0.000
118	A	164	THR	0	-0.062	-0.052	64.683	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	165	GLN	0	-0.018	0.004	60.662	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	166	ASP	-1	-0.806	-0.887	57.657	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	167	ASP	-1	-0.892	-0.937	60.256	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	168	SER	0	-0.091	-0.064	56.960	0.001	0.001	0.000	0.000	0.000	0.000
123	A	169	VAL	0	0.005	0.009	58.966	0.001	0.001	0.000	0.000	0.000	0.000
124	A	170	LYS	1	0.796	0.890	61.120	0.033	0.033	0.000	0.000	0.000	0.000
125	A	171	LYS	1	0.786	0.899	63.417	0.027	0.027	0.000	0.000	0.000	0.000
126	A	172	TYR	0	-0.024	-0.034	64.340	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	173	PHE	0	-0.008	0.001	61.722	0.001	0.001	0.000	0.000	0.000	0.000
128	A	174	ALA	0	0.028	0.011	67.558	0.000	0.000	0.000	0.000	0.000	0.000
129	A	175	SER	0	0.014	-0.012	71.321	0.001	0.001	0.000	0.000	0.000	0.000
130	A	176	SER	0	-0.023	-0.030	73.127	0.000	0.000	0.000	0.000	0.000	0.000
131	A	177	PHE	0	-0.046	-0.011	76.717	0.000	0.000	0.000	0.000	0.000	0.000
132	A	178	GLU	-1	-0.874	-0.917	77.449	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	179	TRP	0	-0.025	-0.008	71.414	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	180	CYS	0	-0.076	0.008	70.957	0.001	0.001	0.000	0.000	0.000	0.000
135	A	181	ARG	1	0.798	0.857	67.062	0.015	0.015	0.000	0.000	0.000	0.000
136	A	182	LYS	1	0.791	0.919	62.582	0.023	0.023	0.000	0.000	0.000	0.000
137	A	183	ALA	0	0.045	0.021	60.549	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	184	GLN	0	-0.007	-0.003	55.403	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	185	VAL	0	0.015	0.004	53.370	0.000	0.000	0.000	0.000	0.000	0.000
140	A	186	ILE	0	-0.001	0.007	48.934	0.000	0.000	0.000	0.000	0.000	0.000
141	A	187	ASP	-1	-0.793	-0.894	45.936	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	188	LEU	0	0.017	-0.002	45.226	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	189	GLN	0	0.000	-0.013	40.740	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	190	ALA	0	-0.069	-0.027	41.574	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	191	GLU	-1	-0.865	-0.916	42.788	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	192	GLY	0	-0.015	0.003	39.815	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	193	TYR	0	-0.047	-0.032	39.215	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	194	TRP	0	0.027	0.004	35.340	0.002	0.002	0.000	0.000	0.000	0.000
149	A	195	GLU	-1	-0.751	-0.863	39.254	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	196	GLU	-1	-0.901	-0.953	35.228	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	197	LEU	0	-0.047	-0.009	38.484	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	198	LEU	0	0.011	-0.003	39.835	0.000	0.000	0.000	0.000	0.000	0.000
153	A	199	ASP	-1	-0.765	-0.848	42.479	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	200	THR	0	-0.115	-0.066	39.056	0.002	0.002	0.000	0.000	0.000	0.000
155	A	201	THR	0	-0.055	-0.052	39.354	0.000	0.000	0.000	0.000	0.000	0.000
156	A	202	GLN	0	-0.055	-0.002	42.221	0.000	0.000	0.000	0.000	0.000	0.000
157	A	203	PRO	0	0.003	0.013	43.117	0.000	0.000	0.000	0.000	0.000	0.000
158	A	204	ALA	0	0.060	0.012	45.225	0.002	0.002	0.000	0.000	0.000	0.000
159	A	205	ILE	0	0.011	0.018	48.192	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	206	VAL	0	-0.037	-0.008	49.991	0.002	0.002	0.000	0.000	0.000	0.000
161	A	207	VAL	0	0.008	-0.002	52.267	0.000	0.000	0.000	0.000	0.000	0.000
162	A	208	LYS	1	0.796	0.889	54.921	0.037	0.037	0.000	0.000	0.000	0.000
163	A	209	ASP	-1	-0.696	-0.792	58.002	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	210	TRP	0	-0.004	0.011	59.934	0.000	0.000	0.000	0.000	0.000	0.000
165	A	211	TYR	0	0.012	0.000	63.842	0.001	0.001	0.000	0.000	0.000	0.000
166	A	212	SER	0	0.035	0.019	67.524	0.000	0.000	0.000	0.000	0.000	0.000
167	A	213	GLY	0	0.046	0.012	70.934	0.001	0.001	0.000	0.000	0.000	0.000
168	A	214	ARG	1	0.764	0.877	74.282	0.017	0.017	0.000	0.000	0.000	0.000
169	A	215	THR	0	-0.019	-0.005	77.601	0.000	0.000	0.000	0.000	0.000	0.000
170	A	216	ASP	-1	-0.892	-0.942	80.109	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	217	ALA	0	-0.023	-0.024	80.124	0.001	0.001	0.000	0.000	0.000	0.000
172	A	218	GLY	0	0.018	0.027	79.416	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	219	SER	0	0.019	-0.003	75.578	0.000	0.000	0.000	0.000	0.000	0.000
174	A	220	LEU	0	-0.051	-0.016	74.879	0.000	0.000	0.000	0.000	0.000	0.000
175	A	221	TYR	0	0.019	-0.038	64.332	0.000	0.000	0.000	0.000	0.000	0.000
176	A	222	GLU	-1	-0.813	-0.883	68.334	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	223	LEU	0	0.001	0.007	60.918	0.000	0.000	0.000	0.000	0.000	0.000
178	A	224	THR	0	-0.040	-0.022	62.448	0.000	0.000	0.000	0.000	0.000	0.000
179	A	225	VAL	0	-0.020	-0.011	56.602	0.000	0.000	0.000	0.000	0.000	0.000
180	A	226	ARG	1	0.760	0.839	57.595	0.018	0.018	0.000	0.000	0.000	0.000
181	A	227	LEU	0	0.003	0.020	51.423	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	228	LEU	0	-0.018	-0.010	52.952	0.001	0.001	0.000	0.000	0.000	0.000
183	A	229	SER	0	0.013	-0.039	51.138	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	230	GLU	-1	-0.880	-0.951	47.672	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	231	ASN	0	-0.171	-0.095	50.122	0.002	0.002	0.000	0.000	0.000	0.000
186	A	232	GLU	-1	-0.915	-0.966	53.314	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	233	ASP	-1	-0.847	-0.871	54.999	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	234	VAL	0	-0.018	-0.018	55.626	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	235	LEU	0	-0.049	-0.014	51.722	0.001	0.001	0.000	0.000	0.000	0.000
190	A	236	ALA	0	-0.014	-0.009	55.296	0.000	0.000	0.000	0.000	0.000	0.000
191	A	237	GLU	-1	-0.825	-0.897	56.985	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	238	PHE	0	-0.037	-0.005	59.623	0.000	0.000	0.000	0.000	0.000	0.000
193	A	239	ALA	0	0.054	0.011	61.278	0.000	0.000	0.000	0.000	0.000	0.000
194	A	240	THR	0	-0.042	-0.028	64.668	0.000	0.000	0.000	0.000	0.000	0.000
195	A	241	GLY	0	-0.011	0.007	66.988	0.000	0.000	0.000	0.000	0.000	0.000
196	A	242	GLN	0	-0.071	-0.032	69.926	0.000	0.000	0.000	0.000	0.000	0.000
197	A	243	VAL	0	-0.026	-0.010	70.061	0.000	0.000	0.000	0.000	0.000	0.000
198	A	244	ALA	0	-0.011	-0.015	73.028	0.000	0.000	0.000	0.000	0.000	0.000
199	A	245	VAL	0	-0.008	0.000	72.412	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	246	PRO	0	-0.010	0.002	72.192	0.001	0.001	0.000	0.000	0.000	0.000
201	A	247	GLU	-1	-0.898	-0.948	75.337	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	248	ASP	-1	-0.896	-0.933	75.506	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	249	GLY	0	-0.014	-0.009	75.224	0.000	0.000	0.000	0.000	0.000	0.000
204	A	250	SER	0	-0.077	-0.075	71.613	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	251	TRP	0	-0.058	-0.027	66.860	0.000	0.000	0.000	0.000	0.000	0.000
206	A	252	MET	0	-0.018	-0.002	67.421	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	253	GLU	-1	-0.812	-0.893	59.282	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	254	ILE	0	-0.052	-0.032	62.806	0.001	0.001	0.000	0.000	0.000	0.000
209	A	255	SER	0	-0.030	-0.029	57.267	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	256	HIS	0	-0.037	-0.013	56.727	0.001	0.001	0.000	0.000	0.000	0.000
211	A	257	THR	0	0.013	-0.006	51.847	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	258	PHE	0	-0.011	0.013	52.258	0.001	0.001	0.000	0.000	0.000	0.000
213	A	259	ILE	0	0.024	-0.001	49.165	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	260	ASP	-1	-0.929	-0.967	49.541	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	261	TYR	0	-0.057	-0.035	47.340	0.002	0.002	0.000	0.000	0.000	0.000
216	A	262	GLY	0	-0.012	0.005	49.533	0.002	0.002	0.000	0.000	0.000	0.000
217	A	263	PRO	0	-0.057	-0.037	45.918	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	264	GLY	0	-0.001	-0.013	46.809	0.002	0.002	0.000	0.000	0.000	0.000
219	A	265	VAL	0	-0.029	-0.011	48.319	0.001	0.001	0.000	0.000	0.000	0.000
220	A	266	ARG	1	0.721	0.823	43.619	0.023	0.023	0.000	0.000	0.000	0.000
221	A	267	PHE	0	0.019	0.015	48.002	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	268	VAL	0	-0.012	-0.006	50.304	0.000	0.000	0.000	0.000	0.000	0.000
223	A	269	ARG	1	0.778	0.880	52.923	0.017	0.017	0.000	0.000	0.000	0.000
224	A	270	PHE	0	0.011	0.005	56.444	0.000	0.000	0.000	0.000	0.000	0.000
225	A	271	GLU	-1	-0.772	-0.870	58.273	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	272	HIS	0	-0.018	-0.015	62.027	0.000	0.000	0.000	0.000	0.000	0.000
227	A	273	GLY	0	0.063	0.005	64.724	0.001	0.001	0.000	0.000	0.000	0.000
228	A	274	GLY	0	-0.010	-0.007	68.272	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	275	GLN	0	0.003	0.011	71.606	0.001	0.001	0.000	0.000	0.000	0.000
230	A	276	ASP	-1	-0.699	-0.841	75.297	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	277	SER	0	-0.051	-0.031	78.500	0.000	0.000	0.000	0.000	0.000	0.000
232	A	278	VAL	0	-0.098	-0.057	81.162	0.000	0.000	0.000	0.000	0.000	0.000
233	A	279	TYR	0	-0.140	-0.086	82.547	0.001	0.001	0.000	0.000	0.000	0.000
234	A	280	TRP	0	-0.069	-0.033	82.726	0.000	0.000	0.000	0.000	0.000	0.000
235	A	281	LYS	1	0.813	0.889	81.885	0.012	0.012	0.000	0.000	0.000	0.000
236	A	282	GLY	0	0.007	0.014	79.876	0.000	0.000	0.000	0.000	0.000	0.000
237	A	283	TRP	0	-0.040	-0.029	74.671	0.000	0.000	0.000	0.000	0.000	0.000
238	A	284	PHE	0	-0.007	-0.012	76.951	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	285	GLY	0	0.011	0.011	75.568	0.000	0.000	0.000	0.000	0.000	0.000
240	A	286	ALA	0	-0.023	0.002	71.450	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	287	ARG	1	0.723	0.876	70.039	0.021	0.021	0.000	0.000	0.000	0.000
242	A	288	VAL	0	0.016	0.003	65.147	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	289	THR	0	0.011	-0.021	62.884	0.000	0.000	0.000	0.000	0.000	0.000
244	A	290	ASN	0	-0.021	-0.013	57.560	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	291	SER	0	-0.038	-0.014	58.436	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	292	SER	0	-0.054	-0.050	53.933	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	293	VAL	0	0.026	0.020	51.047	0.001	0.001	0.000	0.000	0.000	0.000
248	A	294	TRP	0	-0.047	-0.033	47.979	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	295	VAL	0	0.011	0.006	44.408	0.001	0.001	0.000	0.000	0.000	0.000
250	A	296	GLU	-1	-0.766	-0.837	45.256	-0.054	-0.054	0.000	0.000	0.000	0.000
251	A	297	PRO	0	-0.044	-0.019	41.030	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:ALA)