FMO DATABASE

FMODB ID: KGQ13

Calculation Name: 1D5Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D5Y

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACI0

Base Structure: X-ray

Registration Date: 2023-09-23

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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4209792.599195
FMO2-HF: Nuclear repulsion	4093049.80399
FMO2-HF: Total energy	-116742.795205
FMO2-MP2: Total energy	-117084.364383

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:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-3.287	-4.925	19.052	-6.599	-10.818	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.025

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	GLY	0	0.023	0.009	1.935	-5.782	-1.235	2.711	-3.340	-3.918	0.003
4	A	6	ILE	0	0.023	0.021	1.696	1.931	-5.631	16.145	-2.856	-5.727	-0.005
5	A	7	ILE	0	0.006	0.022	4.134	0.100	0.399	0.001	-0.055	-0.245	0.000
6	A	8	ARG	1	0.918	0.941	5.570	-2.775	-2.775	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.842	-0.923	6.889	3.177	3.177	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.073	-0.025	8.217	-0.369	-0.369	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.026	-0.034	10.066	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.040	0.031	11.369	-0.081	-0.081	0.000	0.000	0.000	0.000
11	A	13	TRP	0	-0.006	0.006	13.045	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.033	-0.041	13.419	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.789	-0.880	16.108	0.090	0.090	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.023	0.022	17.732	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	17	HIS	1	0.830	0.900	17.743	-0.253	-0.253	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.061	-0.015	18.805	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.867	-0.942	21.519	0.099	0.099	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.086	0.044	24.899	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.024	-0.012	21.827	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.034	0.020	22.839	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.007	-0.055	18.125	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.010	0.032	19.531	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.854	-0.946	15.770	-0.483	-0.483	0.000	0.000	0.000	0.000
24	A	26	ASN	0	0.016	-0.012	15.515	-0.065	-0.065	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.024	0.005	16.977	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.025	-0.001	13.707	0.040	0.040	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.042	0.024	12.680	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.833	0.970	13.106	0.081	0.081	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.017	-0.005	9.680	0.085	0.085	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.001	-0.003	10.054	0.034	0.034	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.004	0.010	5.265	-0.437	-0.437	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.034	0.009	10.378	0.078	0.078	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.983	0.979	11.582	0.295	0.295	0.000	0.000	0.000	0.000
34	A	36	TRP	0	0.031	0.016	13.051	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	37	HIS	0	0.006	-0.010	6.023	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.078	0.036	6.953	-0.324	-0.324	0.000	0.000	0.000	0.000
37	A	39	GLN	0	-0.024	-0.001	8.355	-0.224	-0.224	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.950	0.976	9.018	1.114	1.114	0.000	0.000	0.000	0.000
39	A	41	MET	0	0.039	0.038	2.970	-1.239	-0.360	0.194	-0.288	-0.787	0.000
40	A	42	PHE	0	0.007	-0.031	5.783	-0.315	-0.315	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.886	0.936	8.027	0.965	0.965	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.958	-0.961	5.796	-1.927	-1.927	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.003	0.005	4.229	0.070	0.269	0.001	-0.060	-0.141	0.000
44	A	46	THR	0	-0.003	-0.003	6.830	0.600	0.600	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.060	0.050	10.495	0.208	0.208	0.000	0.000	0.000	0.000
46	A	48	HIS	0	-0.111	-0.068	12.181	0.200	0.200	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.004	-0.006	12.461	-0.142	-0.142	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.047	0.011	11.871	0.098	0.098	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.035	0.010	14.026	0.092	0.092	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.065	-0.042	17.511	0.058	0.058	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.060	0.044	15.501	0.029	0.029	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.067	0.029	15.410	0.057	0.057	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.943	0.967	18.712	0.252	0.252	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.036	0.016	20.926	0.023	0.023	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.780	0.883	18.347	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.870	0.940	21.687	0.085	0.085	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.010	0.004	24.179	0.017	0.017	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.002	0.010	24.179	0.010	0.010	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.940	0.980	23.280	-0.133	-0.133	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.023	0.006	27.073	0.006	0.006	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.017	0.011	29.438	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.020	0.004	28.532	0.003	0.003	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.003	0.006	31.115	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.038	-0.005	32.926	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.819	0.925	34.896	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	68	LEU	0	0.018	0.004	32.329	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.049	-0.014	34.684	0.003	0.003	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.064	0.021	37.467	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.876	0.956	33.494	-0.056	-0.056	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.100	0.062	39.049	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.063	0.004	36.412	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.035	-0.018	35.930	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.836	-0.918	35.405	0.024	0.024	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.012	0.001	32.012	0.002	0.002	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.009	-0.006	31.354	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.007	-0.014	30.668	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.073	-0.030	28.934	0.004	0.004	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.034	-0.018	25.592	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.863	0.924	24.504	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	82	PHE	0	-0.012	0.005	26.924	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.954	-0.956	29.366	-0.088	-0.088	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.071	0.017	31.783	0.009	0.009	0.000	0.000	0.000	0.000
83	A	85	GLN	0	0.115	0.042	34.179	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	86	GLN	0	0.022	0.028	35.923	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.023	-0.019	30.117	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	88	PHE	0	0.029	0.017	30.390	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	89	THR	0	0.022	-0.008	32.167	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.895	0.965	32.978	0.078	0.078	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.015	-0.009	28.406	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.052	0.018	30.015	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.897	0.949	31.500	0.052	0.052	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.878	0.943	29.547	0.117	0.117	0.000	0.000	0.000	0.000
93	A	95	GLN	0	-0.053	-0.036	25.487	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.006	-0.001	28.178	0.004	0.004	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.015	0.014	32.070	0.006	0.006	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.033	-0.007	34.803	0.008	0.008	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.005	0.001	35.758	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	PRO	0	0.049	0.021	35.200	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.060	0.024	36.867	0.005	0.005	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.000	0.005	40.405	0.004	0.004	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.053	0.002	32.227	0.005	0.005	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.776	0.855	38.014	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.937	0.989	39.443	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.082	-0.034	40.000	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.035	0.023	41.524	0.005	0.005	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.848	-0.912	40.615	0.033	0.033	0.000	0.000	0.000	0.000
107	A	109	TRP	0	-0.030	-0.012	30.788	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	SER	0	0.036	0.028	34.481	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.043	0.026	29.001	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	112	PHE	0	-0.025	0.001	29.240	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.075	0.037	28.367	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.042	0.001	25.602	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.936	0.983	18.167	0.060	0.060	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.024	0.013	21.403	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.016	-0.014	17.877	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.029	-0.013	13.291	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.957	0.990	14.291	-0.299	-0.299	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.013	0.001	7.720	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.000	-0.004	10.586	0.129	0.129	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.939	-0.952	12.743	1.053	1.053	0.000	0.000	0.000	0.000
121	A	123	PHE	0	0.004	0.001	15.864	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.009	0.005	18.445	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.050	-0.025	21.952	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	126	PRO	0	0.033	0.014	24.367	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.866	-0.922	27.382	0.200	0.200	0.000	0.000	0.000	0.000
126	A	128	HIS	0	-0.029	-0.028	29.908	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.964	0.990	32.797	-0.133	-0.133	0.000	0.000	0.000	0.000
128	A	130	PHE	0	-0.029	-0.022	34.621	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	131	VAL	0	0.001	0.004	38.975	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.030	-0.005	42.232	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.004	-0.001	43.616	0.004	0.004	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.892	-0.949	47.113	0.062	0.062	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.894	-0.957	50.427	0.058	0.058	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.059	-0.029	49.976	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.013	-0.005	51.922	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.034	-0.009	48.390	0.004	0.004	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.018	-0.001	52.608	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.030	-0.003	50.975	0.005	0.005	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.058	0.051	50.195	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.028	-0.036	48.482	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	GLN	0	0.023	0.027	46.206	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.010	-0.001	45.990	0.004	0.004	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.038	-0.044	38.548	0.004	0.004	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.017	-0.014	40.788	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	CYS	0	0.011	0.013	35.637	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.063	-0.032	32.434	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.034	0.010	29.065	0.006	0.006	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.851	-0.961	28.208	0.120	0.120	0.000	0.000	0.000	0.000
149	A	151	GLN	0	0.034	0.030	30.009	0.004	0.004	0.000	0.000	0.000	0.000
150	A	152	ILE	0	0.008	0.012	33.114	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.011	0.004	32.232	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.893	-0.940	33.612	0.174	0.174	0.000	0.000	0.000	0.000
153	A	155	PHE	0	-0.016	-0.024	35.818	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.828	0.913	35.818	-0.121	-0.121	0.000	0.000	0.000	0.000
155	A	157	HIS	0	-0.008	0.004	37.139	0.004	0.004	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.902	-0.944	39.184	0.114	0.114	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.069	-0.033	41.535	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.942	0.974	37.021	-0.147	-0.147	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.029	-0.001	42.700	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	GLN	0	-0.008	-0.005	44.447	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	163	PHE	0	0.057	0.037	47.489	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	TRP	0	0.015	-0.006	45.904	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	165	HIS	0	-0.024	-0.026	45.083	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.914	-0.942	49.671	0.081	0.081	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.067	-0.028	51.332	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.038	-0.034	49.006	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	169	GLY	0	-0.021	0.011	52.998	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	ASN	0	-0.087	-0.049	55.571	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.006	0.014	55.208	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.036	-0.001	56.501	0.003	0.003	0.000	0.000	0.000	0.000
171	A	173	THR	0	-0.013	-0.013	55.941	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.025	0.008	49.342	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	PRO	0	-0.026	-0.004	49.940	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.003	-0.006	47.995	0.005	0.005	0.000	0.000	0.000	0.000
175	A	177	VAL	0	-0.021	-0.011	43.961	0.006	0.006	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.012	0.002	43.564	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	179	TYR	0	-0.003	-0.011	43.449	0.007	0.007	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.045	0.022	41.844	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.040	-0.016	41.595	0.003	0.003	0.000	0.000	0.000	0.000
180	A	182	ASN	0	0.056	0.048	39.368	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.917	-0.975	41.828	0.059	0.059	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.042	-0.012	40.323	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.913	0.962	43.645	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.022	-0.003	45.413	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.038	0.023	46.657	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	GLN	0	0.015	-0.015	48.633	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.958	-0.937	50.624	0.013	0.013	0.000	0.000	0.000	0.000
188	A	190	LYN	0	0.006	0.005	47.395	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.827	-0.935	45.653	0.016	0.016	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.979	-1.008	42.028	0.005	0.005	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.951	-0.955	41.836	0.020	0.020	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.055	-0.052	39.281	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.920	-0.965	43.880	0.040	0.040	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.003	-0.013	39.910	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	PHE	0	-0.013	-0.015	43.145	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	TYR	0	-0.007	-0.019	39.387	0.004	0.004	0.000	0.000	0.000	0.000
197	A	199	THR	0	0.035	0.005	44.036	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.052	-0.005	45.354	0.007	0.007	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.001	-0.007	46.705	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.006	0.003	48.101	0.006	0.006	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.058	0.023	50.560	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	204	GLN	0	-0.021	-0.027	52.469	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.936	-0.960	55.856	0.069	0.069	0.000	0.000	0.000	0.000
204	A	206	GLN	0	-0.041	-0.036	51.982	0.001	0.001	0.000	0.000	0.000	0.000
205	A	207	ALA	0	-0.008	-0.011	53.997	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.784	-0.859	55.396	0.061	0.061	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.093	-0.060	58.647	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.010	-0.019	57.210	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.062	-0.016	53.850	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.037	0.015	56.084	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.046	-0.038	54.875	0.000	0.000	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.020	0.020	55.070	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	HIS	0	-0.049	-0.021	52.661	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.010	-0.011	55.206	0.003	0.003	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.008	0.006	49.936	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	218	MET	0	0.011	0.007	52.794	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.014	0.012	46.263	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	GLN	0	0.003	-0.024	47.655	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.073	0.059	47.505	0.004	0.004	0.000	0.000	0.000	0.000
220	A	222	GLY	0	-0.062	-0.037	46.861	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.881	-0.941	42.663	0.077	0.077	0.000	0.000	0.000	0.000
222	A	224	TYR	0	0.011	-0.003	40.080	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.030	-0.009	34.250	0.001	0.001	0.000	0.000	0.000	0.000
224	A	226	MET	0	-0.013	-0.017	36.524	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	PHE	0	-0.022	-0.015	30.192	0.004	0.004	0.000	0.000	0.000	0.000
226	A	228	THR	0	0.015	0.010	32.231	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	229	TYR	0	-0.017	-0.024	27.525	0.028	0.028	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.885	-0.960	30.337	0.224	0.224	0.000	0.000	0.000	0.000
229	A	231	GLY	0	-0.029	-0.005	29.104	0.030	0.030	0.000	0.000	0.000	0.000
230	A	232	LEU	0	0.027	0.029	26.979	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	233	GLY	0	0.094	0.051	30.449	0.002	0.002	0.000	0.000	0.000	0.000
232	A	234	THR	0	-0.024	-0.027	28.679	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	235	GLY	0	-0.019	-0.004	27.013	0.012	0.012	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.035	0.021	27.759	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	GLN	0	0.046	0.011	27.578	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.978	-1.003	21.678	0.420	0.420	0.000	0.000	0.000	0.000
237	A	239	PHE	0	-0.009	0.009	25.688	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	240	ILE	0	0.057	0.032	27.840	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	241	LEU	0	-0.004	-0.004	25.916	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.036	-0.003	22.745	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.090	0.047	25.298	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	244	TYR	0	-0.070	-0.100	28.616	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	245	GLY	0	-0.076	-0.042	25.508	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	246	THR	0	-0.105	-0.078	22.072	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	247	CYS	0	0.022	0.031	24.720	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	248	MET	0	0.015	0.027	27.293	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	249	PRO	0	-0.032	-0.055	26.386	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	250	MET	0	-0.027	0.009	21.610	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.006	0.015	26.587	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	252	ASN	0	-0.072	-0.035	29.712	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.027	-0.005	31.385	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	254	THR	0	-0.081	-0.050	34.419	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	255	ARG	1	0.836	0.925	36.696	-0.068	-0.068	0.000	0.000	0.000	0.000
254	A	256	ARG	1	0.834	0.904	38.444	-0.068	-0.068	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.972	0.983	42.059	-0.032	-0.032	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.004	-0.004	43.993	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	GLN	0	0.067	0.052	43.092	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.789	-0.846	37.164	0.094	0.094	0.000	0.000	0.000	0.000
259	A	261	ILE	0	0.020	-0.006	39.936	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.797	-0.889	37.025	0.141	0.141	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.886	0.938	39.271	-0.128	-0.128	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.025	-0.040	36.471	0.015	0.015	0.000	0.000	0.000	0.000
263	A	265	TYR	0	0.020	-0.010	39.877	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.080	0.051	41.919	0.005	0.005	0.000	0.000	0.000	0.000
265	A	267	ALA	0	-0.063	-0.014	43.000	0.003	0.003	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.940	-0.991	41.184	0.152	0.152	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.886	-0.935	38.860	0.187	0.187	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.023	-0.016	40.249	0.001	0.001	0.000	0.000	0.000	0.000
269	A	271	LYS	1	0.824	0.918	35.111	-0.226	-0.226	0.000	0.000	0.000	0.000
270	A	272	ALA	0	0.044	0.029	40.087	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.019	-0.014	38.586	0.013	0.013	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.950	-0.958	37.280	0.197	0.197	0.000	0.000	0.000	0.000
273	A	275	ARG	1	0.923	0.944	30.551	-0.300	-0.300	0.000	0.000	0.000	0.000
274	A	276	PRO	0	0.030	0.028	30.618	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	277	ILE	0	0.059	0.019	33.536	0.014	0.014	0.000	0.000	0.000	0.000
276	A	278	ASN	0	-0.041	-0.031	30.855	0.020	0.020	0.000	0.000	0.000	0.000
277	A	279	LEU	0	0.017	0.024	33.467	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.977	0.990	33.785	-0.149	-0.149	0.000	0.000	0.000	0.000
279	A	281	CYS	0	-0.072	-0.032	34.833	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	282	GLU	-1	-0.812	-0.878	35.142	0.157	0.157	0.000	0.000	0.000	0.000
281	A	283	LEU	0	-0.020	0.002	32.643	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.036	-0.017	36.021	0.002	0.002	0.000	0.000	0.000	0.000
283	A	285	ILE	0	0.017	-0.002	33.928	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	286	PRO	0	0.023	0.051	38.020	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	287	ILE	0	0.003	-0.027	36.445	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.879	0.932	39.814	-0.031	-0.031	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.866	0.930	37.923	-0.078	-0.078	0.000	0.000	0.000	0.000
288	A	290	LYS	1	0.941	0.972	34.714	-0.021	-0.021	0.000	0.000	0.000	0.000
289	A	291	LEU	0	0.036	0.015	39.495	0.004	0.004	0.000	0.000	0.000	0.000
290	A	292	ALA	0	-0.004	0.003	38.245	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	293	ALA	0	-0.011	-0.002	39.061	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	ALA	0	0.014	0.013	39.974	0.001	0.001	0.000	0.000	0.000	0.000

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