FMO DATABASE

FMODB ID: N9KRQ

Calculation Name: 1A88-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A88

Chain ID: A

ChEMBL ID:

UniProt ID: P49323

Base Structure: X-ray

Registration Date: 2023-09-19

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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3763110.997273
FMO2-HF: Nuclear repulsion	3658809.493213
FMO2-HF: Total energy	-104301.50406
FMO2-MP2: Total energy	-104608.031357

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:1:GLY)

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

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.
-12.269	-8.425	5.533	-4.81	-4.568	-0.032

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.016

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	3	VAL	0	-0.001	0.006	3.776	0.092	2.262	-0.022	-1.172	-0.976	0.004
4	A	4	THR	0	-0.002	-0.005	6.860	-0.030	-0.030	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.016	-0.001	10.318	0.139	0.139	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.008	-0.007	13.234	0.059	0.059	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.854	-0.890	16.530	-0.641	-0.641	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.002	-0.010	14.679	0.039	0.039	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.061	-0.034	12.518	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.046	-0.018	8.133	-0.136	-0.136	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.009	0.004	7.477	0.084	0.084	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.022	0.001	3.303	-2.399	-1.860	0.045	-0.285	-0.298	-0.002
13	A	13	TYR	0	-0.026	-0.026	3.040	-0.036	2.049	0.408	-0.967	-1.528	-0.006
14	A	14	LYS	1	0.883	0.965	2.039	-5.713	-6.697	5.103	-2.380	-1.739	-0.028
15	A	15	ASP	-1	-0.714	-0.841	4.347	0.467	0.501	-0.001	-0.006	-0.027	0.000
16	A	16	TRP	0	-0.021	-0.009	6.261	0.527	0.527	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.065	0.024	9.247	-0.217	-0.217	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.009	-0.002	12.298	0.166	0.166	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.786	0.869	8.448	-1.024	-1.024	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.919	-0.949	13.527	0.286	0.286	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.002	0.004	15.764	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.013	-0.010	16.181	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.011	0.003	13.326	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.014	0.016	13.973	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.014	-0.009	11.057	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.007	-0.007	11.899	0.072	0.072	0.000	0.000	0.000	0.000
27	A	27	HIS	1	0.793	0.866	12.150	0.480	0.480	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.010	0.028	12.069	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.122	0.051	15.526	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.048	0.008	17.822	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.007	0.006	19.449	0.034	0.034	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.031	16.723	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.007	-0.025	11.604	-0.112	-0.112	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.008	-0.014	8.638	0.145	0.145	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.818	-0.917	10.229	-0.502	-0.502	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.921	-0.948	12.322	-0.225	-0.225	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.002	-0.008	12.545	0.088	0.088	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.901	-0.940	13.114	-0.084	-0.084	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.028	-0.017	14.818	0.065	0.065	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.023	-0.012	16.738	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.012	-0.013	8.602	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.001	-0.007	14.269	0.079	0.079	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.011	0.017	16.354	0.034	0.034	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.047	0.024	16.362	0.020	0.020	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.005	0.013	12.532	0.042	0.042	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.119	-0.062	16.351	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.086	-0.044	19.633	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.018	-0.006	18.863	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.046	-0.014	16.427	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.850	0.903	8.631	-0.257	-0.257	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.026	-0.017	10.631	-0.103	-0.103	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.009	0.000	7.238	0.120	0.120	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.034	0.017	7.282	0.135	0.135	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.018	0.013	6.713	-0.649	-0.649	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.755	-0.843	7.761	-1.305	-1.305	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.809	0.901	9.780	0.546	0.546	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.810	0.859	12.780	0.717	0.717	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.008	0.008	13.804	0.132	0.132	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.085	-0.046	13.350	0.217	0.217	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.043	0.014	11.143	-0.208	-0.208	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.722	0.833	6.691	1.473	1.473	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.032	-0.019	8.672	-0.512	-0.512	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.817	-0.890	9.780	-0.922	-0.922	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.034	-0.045	12.604	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.020	0.029	15.329	0.091	0.091	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.001	-0.021	18.232	0.038	0.038	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.036	-0.023	21.118	0.019	0.019	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.090	0.042	20.016	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.007	0.002	18.368	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.813	-0.896	21.027	-0.376	-0.376	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.061	0.024	20.863	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.816	-0.876	20.988	-0.334	-0.334	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.062	-0.049	17.904	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.031	-0.026	16.607	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.012	0.004	16.075	-0.072	-0.072	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.007	-0.011	17.249	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.776	-0.870	12.960	-0.960	-0.960	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.052	-0.029	12.545	-0.137	-0.137	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.014	-0.006	13.094	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.064	0.028	12.194	0.036	0.036	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.012	0.002	6.788	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.073	-0.053	9.672	0.151	0.151	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.940	-0.957	12.200	-0.269	-0.269	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.001	0.003	8.366	0.102	0.102	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.110	-0.059	5.930	0.253	0.253	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.867	-0.931	9.768	0.080	0.080	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.060	-0.009	11.040	0.068	0.068	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.913	0.949	14.442	0.091	0.091	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.021	-0.019	18.173	0.022	0.022	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.013	0.012	15.748	0.016	0.016	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.002	0.001	17.227	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.040	0.030	14.355	-0.065	-0.065	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.012	0.002	16.510	0.037	0.037	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.008	-0.013	16.760	-0.074	-0.074	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.006	0.007	18.452	0.018	0.018	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.038	0.018	19.962	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.030	-0.007	19.724	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.011	-0.006	17.949	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.018	-0.016	18.629	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.051	0.022	21.564	0.015	0.015	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.761	-0.861	15.118	-0.791	-0.791	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.049	-0.024	17.653	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.019	0.017	19.642	0.019	0.019	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.871	0.916	21.920	0.311	0.311	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.023	-0.027	16.449	0.020	0.020	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.016	-0.024	20.106	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.013	0.012	21.857	0.022	0.022	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.758	0.858	22.515	0.336	0.336	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.005	0.026	20.112	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.891	-0.944	18.804	-0.208	-0.208	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.055	0.008	21.779	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.008	-0.008	22.845	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.788	0.900	16.420	0.257	0.257	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.004	0.004	18.433	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.018	-0.003	20.515	0.022	0.022	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.835	0.898	21.562	0.084	0.084	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.028	0.012	21.073	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.003	0.004	21.169	0.027	0.027	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.017	-0.008	21.476	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.015	0.003	22.021	0.026	0.026	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.024	0.001	23.559	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.056	-0.023	24.093	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.025	0.009	24.453	0.015	0.015	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.064	0.017	25.407	0.011	0.011	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.033	0.002	28.572	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.044	0.002	30.451	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.025	0.030	29.071	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.005	0.008	32.280	0.013	0.013	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.896	0.972	34.665	0.122	0.122	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.014	-0.002	37.587	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.953	-0.990	39.657	-0.112	-0.112	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.060	-0.030	37.694	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.022	-0.007	35.822	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.005	-0.001	39.333	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.946	-0.983	39.980	-0.099	-0.099	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.040	0.046	36.764	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.059	-0.037	33.196	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.023	-0.011	36.807	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.042	0.017	34.335	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.875	-0.949	35.786	-0.132	-0.132	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.008	0.001	33.500	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.001	-0.013	30.536	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.866	-0.934	32.245	-0.177	-0.177	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.945	-0.968	34.342	-0.137	-0.137	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.017	-0.007	29.249	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.895	0.952	29.551	0.205	0.205	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.010	-0.001	30.731	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.009	-0.003	31.570	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.062	-0.025	24.446	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.027	-0.024	28.340	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.061	-0.017	30.011	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.015	-0.023	30.201	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.941	0.992	19.896	0.377	0.377	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.001	-0.004	25.596	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.007	0.001	26.618	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.063	0.040	27.079	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.051	-0.077	21.311	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.013	0.003	25.459	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.889	-0.957	27.966	-0.137	-0.137	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.010	0.000	26.578	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.033	-0.012	24.983	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.015	-0.014	27.112	0.016	0.016	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.023	-0.014	30.364	0.012	0.012	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.011	-0.004	30.533	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.009	0.025	22.189	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.037	0.004	21.679	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.036	0.018	28.392	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.015	-0.005	27.706	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.005	0.007	32.912	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.777	0.864	35.536	0.102	0.102	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.948	-0.983	37.562	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.014	-0.012	39.450	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.010	0.018	33.766	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.034	-0.025	31.730	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.009	0.006	31.325	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.003	0.006	26.202	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.026	-0.041	27.550	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.026	0.009	24.429	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.025	-0.004	22.381	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.010	0.008	23.105	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.858	-0.918	23.368	-0.132	-0.132	0.000	0.000	0.000	0.000
182	A	182	HIS	0	0.002	-0.005	15.074	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	183	TRP	0	0.017	0.008	18.852	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.023	-0.019	20.152	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.020	-0.009	16.319	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.021	0.017	14.820	-0.123	-0.123	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.053	0.029	16.373	-0.067	-0.067	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.071	-0.043	18.950	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.086	-0.039	14.040	0.008	0.008	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.010	0.031	15.440	-0.066	-0.066	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.014	-0.004	16.344	0.082	0.082	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.017	-0.018	18.795	0.011	0.011	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.012	0.004	20.974	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.097	0.050	18.640	0.015	0.015	0.000	0.000	0.000	0.000
195	A	195	HIS	0	0.000	0.032	17.285	0.075	0.075	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.004	-0.005	21.806	0.029	0.029	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.923	-0.966	23.537	-0.332	-0.332	0.000	0.000	0.000	0.000
198	A	198	CYS	0	-0.055	-0.023	21.329	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.009	0.018	23.353	0.011	0.011	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.047	0.043	26.429	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.024	0.012	23.619	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.017	-0.020	23.614	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.037	-0.031	25.408	0.019	0.019	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.898	-0.970	29.156	-0.194	-0.194	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.097	-0.054	26.307	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.825	-0.888	28.999	-0.172	-0.172	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.023	-0.037	24.129	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.036	-0.046	29.047	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.936	-0.981	31.571	-0.155	-0.155	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.877	-0.943	26.382	-0.260	-0.260	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.010	-0.006	27.461	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.936	0.978	29.583	0.139	0.139	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.873	0.940	27.578	0.208	0.208	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.057	-0.001	25.156	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.916	-0.959	28.233	-0.125	-0.125	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.090	-0.024	24.162	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.026	-0.023	26.630	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.011	0.011	25.360	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.031	0.006	25.124	0.016	0.016	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.005	-0.007	25.989	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.003	0.000	26.120	0.017	0.017	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.023	-0.031	27.491	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.055	0.040	29.566	0.013	0.013	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.025	-0.024	31.361	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.816	-0.869	33.880	-0.097	-0.097	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.776	-0.862	28.866	-0.184	-0.184	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.030	-0.032	31.688	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.046	-0.016	26.799	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.005	-0.012	26.932	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.043	0.015	30.085	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	TYR	0	0.026	0.000	32.865	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.015	-0.013	33.941	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.837	-0.944	34.771	-0.138	-0.138	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.078	0.052	30.195	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.003	-0.008	30.888	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.013	-0.003	31.970	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.968	0.982	34.462	0.125	0.125	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.003	-0.007	29.931	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.064	-0.050	31.968	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.978	-0.973	33.208	-0.094	-0.094	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.056	-0.023	33.165	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.057	-0.015	28.203	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.025	0.021	32.365	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.033	-0.024	31.008	0.012	0.012	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.055	0.036	30.526	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.053	-0.032	30.446	0.015	0.015	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.008	0.009	30.572	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.861	0.935	30.041	0.082	0.082	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.063	0.035	31.264	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.081	-0.065	29.011	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.873	-0.956	33.212	-0.080	-0.080	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.002	-0.001	35.571	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.063	-0.015	29.914	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.019	0.010	28.397	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	HIS	0	-0.008	-0.012	25.144	-0.026	-0.026	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.006	0.001	24.067	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	257	MET	0	0.000	0.010	24.801	0.013	0.013	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.013	-0.011	20.017	0.015	0.015	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.012	0.012	20.858	0.012	0.012	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.058	-0.057	22.911	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	HIS	0	0.045	0.059	26.392	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.012	0.017	22.896	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.890	-0.968	24.785	-0.040	-0.040	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.049	-0.023	27.456	0.007	0.007	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.028	0.005	24.520	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.019	0.021	21.487	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.009	-0.002	24.062	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.803	-0.887	26.837	-0.057	-0.057	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.027	-0.016	20.798	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.035	-0.011	22.541	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.038	-0.019	24.153	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.027	0.019	23.955	0.008	0.008	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.032	0.018	20.382	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.918	0.973	23.568	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.077	-0.022	26.087	0.003	0.003	0.000	0.000	0.000	0.000

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