FMO DATABASE

FMODB ID: Z6QYN

Calculation Name: 2QQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QQ5

Chain ID: A

ChEMBL ID:

UniProt ID: Q96LJ7

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2853706.391332
FMO2-HF: Nuclear repulsion	2762391.904253
FMO2-HF: Total energy	-91314.487079
FMO2-MP2: Total energy	-91574.036966

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:3:ALA)

Summations of interaction energy for fragment #1(A:3: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.
-2.396	1.997	2.193	-2.685	-3.897	-0.01

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.015

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	5	MET	0	-0.010	-0.004	3.482	-0.529	1.536	-0.007	-1.012	-1.045	0.004
4	A	6	ASN	0	0.011	0.013	2.498	0.845	2.232	0.325	-0.549	-1.162	-0.001
5	A	7	GLY	0	-0.030	-0.014	3.945	0.160	0.287	0.005	-0.037	-0.095	0.000
6	A	8	GLN	0	-0.025	-0.005	7.025	0.516	0.516	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.013	0.013	9.073	0.070	0.070	0.000	0.000	0.000	0.000
8	A	10	CYS	0	-0.044	-0.018	10.620	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.048	0.030	13.344	0.056	0.056	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.025	-0.007	14.565	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.050	0.018	17.478	0.024	0.024	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.030	-0.021	20.942	0.001	0.001	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.039	0.008	18.005	0.007	0.007	0.000	0.000	0.000	0.000
14	A	16	SER	0	0.012	0.001	19.538	0.008	0.008	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.948	0.969	22.107	0.061	0.061	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.000	0.002	21.971	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	19	ILE	0	0.079	0.028	19.707	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.036	0.021	18.424	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.869	0.947	17.058	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.004	0.006	15.726	0.000	0.000	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.026	-0.005	13.904	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.010	0.009	12.348	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.009	0.008	11.192	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.023	-0.003	9.698	0.006	0.006	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.027	0.003	7.845	-0.110	-0.110	0.000	0.000	0.000	0.000
26	A	28	CYS	0	-0.031	0.002	6.652	-0.257	-0.257	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.962	0.995	5.654	-0.329	-0.329	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.031	-0.015	3.835	-0.013	0.362	0.002	-0.102	-0.275	0.000
29	A	31	GLY	0	-0.006	-0.012	2.527	-3.293	-2.555	1.841	-1.345	-1.233	-0.013
30	A	32	ALA	0	-0.011	0.012	3.349	0.348	0.049	0.027	0.360	-0.087	0.000
31	A	33	THR	0	0.010	0.001	6.840	0.329	0.329	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.035	-0.031	9.713	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	35	TYR	0	0.008	-0.014	12.306	0.064	0.064	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.053	-0.020	15.337	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.076	0.034	17.922	0.022	0.022	0.000	0.000	0.000	0.000
36	A	38	GLY	0	-0.032	-0.039	21.636	0.003	0.003	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.946	0.981	24.765	0.085	0.085	0.000	0.000	0.000	0.000
38	A	40	HIS	0	0.054	0.033	26.769	0.004	0.004	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.051	0.024	23.285	0.000	0.000	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.863	-0.939	23.939	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	43	THR	0	0.002	-0.009	23.831	0.006	0.006	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.039	-0.014	20.741	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.968	0.974	19.532	0.011	0.011	0.000	0.000	0.000	0.000
44	A	46	VAL	0	0.013	0.026	19.572	0.012	0.012	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.025	-0.015	16.438	0.014	0.014	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.030	0.003	15.340	0.004	0.004	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.017	0.002	14.662	0.020	0.020	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.870	-0.929	15.090	0.107	0.107	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.016	-0.042	11.866	0.036	0.036	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.022	-0.019	10.398	0.040	0.040	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.059	-0.012	10.458	0.109	0.109	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.062	-0.026	8.806	0.101	0.101	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.016	0.012	5.857	0.269	0.269	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.012	0.015	5.528	-0.228	-0.228	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.035	-0.015	6.703	0.161	0.161	0.000	0.000	0.000	0.000
56	A	58	CYS	0	-0.018	0.001	10.409	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.008	0.005	13.217	0.049	0.049	0.000	0.000	0.000	0.000
58	A	60	PRO	0	-0.041	-0.035	16.521	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.026	0.022	19.579	0.005	0.005	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.041	-0.024	22.219	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.019	-0.009	24.871	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.860	-0.910	26.696	-0.081	-0.081	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.015	-0.012	26.853	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.071	-0.041	28.917	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	67	GLN	0	0.004	0.005	31.819	0.004	0.004	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.825	-0.904	31.325	-0.112	-0.112	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.020	-0.012	31.090	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.801	-0.910	29.046	-0.085	-0.085	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.033	-0.013	26.003	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.933	0.975	26.311	0.103	0.103	0.000	0.000	0.000	0.000
71	A	73	SER	0	0.005	0.013	26.915	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.011	0.003	20.640	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.001	-0.028	20.550	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.886	-0.940	22.732	-0.136	-0.136	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.118	-0.060	20.468	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.002	0.000	17.143	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.895	-0.941	18.763	-0.241	-0.241	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.951	0.981	20.797	0.124	0.124	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.904	-0.929	17.613	-0.161	-0.161	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.036	-0.026	13.599	-0.053	-0.053	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.067	-0.026	16.627	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.060	0.032	19.403	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.793	0.889	11.526	0.867	0.867	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.030	-0.024	15.582	0.009	0.009	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.774	-0.848	12.060	-0.858	-0.858	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.009	-0.013	12.384	0.027	0.027	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.007	0.010	15.098	0.025	0.025	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.028	-0.014	15.781	0.009	0.009	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.029	0.014	18.644	0.025	0.025	0.000	0.000	0.000	0.000
90	A	92	ASN	0	-0.004	-0.018	21.067	0.013	0.013	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.011	-0.011	22.942	0.006	0.006	0.000	0.000	0.000	0.000
92	A	94	TYR	0	-0.015	-0.005	24.230	0.003	0.003	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.030	-0.020	27.542	0.009	0.009	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.127	0.068	30.428	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.010	-0.010	29.419	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.045	-0.029	32.634	0.003	0.003	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.026	0.011	34.609	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.006	0.010	33.904	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.018	-0.007	33.557	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.014	-0.016	37.675	0.004	0.004	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.059	-0.017	40.511	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.887	0.933	39.319	0.024	0.024	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.031	-0.024	42.307	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.837	0.941	44.763	0.030	0.030	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.028	0.012	45.226	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.019	-0.015	45.131	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	TRP	0	0.011	0.002	46.291	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.880	-0.925	48.838	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.019	-0.009	43.880	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.021	0.005	44.531	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.063	0.026	44.895	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	SER	0	0.028	0.004	42.955	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	115	MET	0	-0.009	0.010	39.876	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	TRP	0	-0.004	-0.003	38.473	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.892	-0.956	37.715	-0.067	-0.067	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.942	-0.971	36.193	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.100	-0.055	33.989	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	120	ASN	0	-0.043	-0.031	33.042	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	121	ASN	0	0.103	0.069	34.313	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.010	-0.011	28.327	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.043	-0.026	29.043	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.003	0.006	30.130	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.883	0.934	30.727	0.079	0.079	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.022	0.008	29.237	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	127	HIS	0	0.021	0.010	25.559	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	128	TYR	0	0.020	0.024	26.909	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.001	-0.005	28.818	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	130	CYS	0	-0.026	-0.020	23.586	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.006	-0.001	24.430	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.019	0.008	25.490	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.102	-0.088	25.566	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.055	0.028	21.995	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.047	0.016	22.083	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.868	0.935	24.205	0.152	0.152	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.012	0.015	20.093	0.004	0.004	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.055	-0.011	17.786	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.027	-0.011	20.913	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.038	-0.024	23.178	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.000	0.006	18.613	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.024	0.003	20.260	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.027	-0.010	15.089	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.065	0.026	16.671	0.008	0.008	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.054	-0.026	15.206	0.040	0.040	0.000	0.000	0.000	0.000
144	A	146	ILE	0	0.019	0.010	17.681	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.003	-0.008	17.267	0.013	0.013	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.009	0.008	20.304	0.012	0.012	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.030	-0.001	19.888	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.008	-0.013	23.826	0.017	0.017	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.045	-0.039	26.816	0.006	0.006	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.107	0.043	29.362	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	GLY	0	-0.033	-0.007	32.545	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.079	-0.056	32.004	0.005	0.005	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.021	-0.008	34.027	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	GLN	0	-0.047	-0.021	36.668	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	TYR	0	0.007	0.009	38.212	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	MET	0	0.014	0.000	33.956	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.011	0.011	33.051	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	160	ASN	0	0.050	0.014	38.796	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.054	0.025	39.350	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	162	PRO	0	0.018	0.007	38.376	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	163	TYR	0	0.050	0.026	31.497	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.015	0.006	34.796	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.019	0.008	36.343	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.049	0.029	34.239	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.886	0.954	28.961	0.094	0.094	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.042	0.025	32.117	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.033	-0.008	33.874	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	170	CYS	0	-0.050	-0.028	28.438	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.701	-0.833	29.023	-0.145	-0.145	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.813	0.897	30.225	0.107	0.107	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.000	0.009	27.999	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.040	0.003	25.987	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.006	0.002	27.483	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.811	-0.906	29.941	-0.130	-0.130	0.000	0.000	0.000	0.000
175	A	177	CYS	0	-0.018	-0.013	26.989	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.013	0.004	26.457	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.069	-0.031	27.405	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.953	-0.975	30.481	-0.149	-0.149	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.022	-0.016	24.209	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.916	0.973	26.369	0.200	0.200	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.896	0.945	26.859	0.158	0.158	0.000	0.000	0.000	0.000
182	A	184	HIS	0	-0.031	-0.021	25.742	0.012	0.012	0.000	0.000	0.000	0.000
183	A	185	GLY	0	0.031	0.021	23.149	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.024	0.014	20.832	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.015	-0.022	19.905	0.036	0.036	0.000	0.000	0.000	0.000
186	A	188	CYS	0	-0.048	-0.011	21.305	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.015	0.023	20.050	0.016	0.016	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.012	-0.022	23.118	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.007	-0.002	18.628	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	TRP	0	-0.013	-0.013	22.757	0.018	0.018	0.000	0.000	0.000	0.000
191	A	193	PRO	0	-0.032	-0.019	21.264	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.032	0.020	22.989	0.012	0.012	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.025	-0.024	25.486	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.031	0.019	23.528	0.007	0.007	0.000	0.000	0.000	0.000
195	A	197	GLN	0	0.007	-0.002	26.577	0.005	0.005	0.000	0.000	0.000	0.000
196	A	198	THR	0	0.075	0.023	29.589	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.846	-0.893	31.885	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.066	-0.026	31.425	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.026	-0.001	31.142	0.000	0.000	0.000	0.000	0.000	0.000
200	A	224	SER	0	0.090	0.056	24.347	0.003	0.003	0.000	0.000	0.000	0.000
201	A	225	SER	0	-0.008	-0.023	24.474	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	226	ALA	0	-0.007	0.002	21.897	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	227	GLU	-1	-0.882	-0.944	19.839	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	228	THR	0	-0.010	-0.020	19.740	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	229	THR	0	-0.104	-0.062	19.121	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	230	GLU	-1	-0.892	-0.947	14.511	0.022	0.022	0.000	0.000	0.000	0.000
207	A	231	LEU	0	-0.002	0.001	15.165	-0.036	-0.036	0.000	0.000	0.000	0.000
208	A	232	SER	0	-0.002	-0.015	16.457	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	233	GLY	0	0.047	0.009	13.725	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	234	LYS	1	0.941	0.976	11.815	-0.064	-0.064	0.000	0.000	0.000	0.000
211	A	235	CYS	0	-0.054	-0.006	12.738	-0.059	-0.059	0.000	0.000	0.000	0.000
212	A	236	VAL	0	0.015	0.012	13.019	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	237	VAL	0	0.021	0.011	7.654	-0.075	-0.075	0.000	0.000	0.000	0.000
214	A	238	ALA	0	-0.017	0.001	10.533	-0.139	-0.139	0.000	0.000	0.000	0.000
215	A	239	LEU	0	-0.036	-0.030	12.586	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	240	ALA	0	-0.010	-0.014	10.956	0.009	0.009	0.000	0.000	0.000	0.000
217	A	241	THR	0	-0.057	-0.028	7.884	-0.119	-0.119	0.000	0.000	0.000	0.000
218	A	242	ASP	-1	-0.756	-0.818	11.120	-0.409	-0.409	0.000	0.000	0.000	0.000
219	A	243	PRO	0	0.030	0.002	13.775	0.023	0.023	0.000	0.000	0.000	0.000
220	A	244	ASN	0	-0.037	-0.012	16.078	0.044	0.044	0.000	0.000	0.000	0.000
221	A	245	ILE	0	0.039	0.036	16.941	0.067	0.067	0.000	0.000	0.000	0.000
222	A	246	LEU	0	0.059	0.027	19.010	0.045	0.045	0.000	0.000	0.000	0.000
223	A	247	SER	0	-0.122	-0.071	22.227	0.040	0.040	0.000	0.000	0.000	0.000
224	A	248	LEU	0	-0.042	-0.032	19.746	0.031	0.031	0.000	0.000	0.000	0.000
225	A	249	SER	0	0.020	0.024	23.426	0.012	0.012	0.000	0.000	0.000	0.000
226	A	250	GLY	0	0.022	-0.008	24.330	0.017	0.017	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.888	0.961	25.519	0.201	0.201	0.000	0.000	0.000	0.000
228	A	252	VAL	0	0.042	0.026	25.570	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	253	LEU	0	-0.037	-0.024	20.811	0.001	0.001	0.000	0.000	0.000	0.000
230	A	254	PRO	0	0.061	0.027	23.499	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	255	SER	0	0.027	0.004	20.194	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	256	CYS	0	-0.013	-0.019	20.951	0.000	0.000	0.000	0.000	0.000	0.000
233	A	257	ASP	-1	-0.859	-0.936	22.713	-0.113	-0.113	0.000	0.000	0.000	0.000
234	A	258	LEU	0	-0.025	-0.006	18.433	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	259	ALA	0	0.008	0.003	18.045	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	260	ARG	1	0.869	0.944	18.774	0.095	0.095	0.000	0.000	0.000	0.000
237	A	261	ARG	1	0.806	0.910	18.533	0.308	0.308	0.000	0.000	0.000	0.000
238	A	262	TYR	0	-0.046	-0.054	14.531	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)