FMO DATABASE

FMODB ID: 5J4JZ

Calculation Name: 4XCI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XCI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9V2S9

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	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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4268971.025014
FMO2-HF: Nuclear repulsion	4153424.182627
FMO2-HF: Total energy	-115546.842386
FMO2-MP2: Total energy	-115887.719394

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:17:GLY)

Summations of interaction energy for fragment #1(A:17: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.
-16.133	-22.807	16.183	-4.931	-4.576	0.023

Interaction energy analysis for fragmet #1(A:17:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.012

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	19	ASP	-1	-0.813	-0.903	3.887	-2.926	-2.073	-0.003	-0.339	-0.511	0.000
4	A	20	ALA	0	-0.013	0.017	5.921	0.946	0.946	0.000	0.000	0.000	0.000
5	A	21	LEU	0	0.031	0.025	5.869	0.327	0.327	0.000	0.000	0.000	0.000
6	A	22	ARG	1	0.801	0.844	1.922	-19.732	-27.647	16.185	-4.530	-3.739	0.023
7	A	23	ASN	0	-0.024	-0.028	6.717	0.304	0.304	0.000	0.000	0.000	0.000
8	A	24	ASN	0	-0.009	-0.013	9.830	0.062	0.062	0.000	0.000	0.000	0.000
9	A	25	ILE	0	0.009	0.006	7.708	0.001	0.001	0.000	0.000	0.000	0.000
10	A	26	LEU	0	0.011	0.012	10.317	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	27	ALA	0	0.007	0.016	12.017	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	28	ALA	0	0.007	0.002	14.742	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	29	LYS	1	0.855	0.913	10.655	-1.021	-1.021	0.000	0.000	0.000	0.000
14	A	30	THR	0	-0.040	-0.038	15.547	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	31	LEU	0	-0.004	0.008	17.753	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	32	ALA	0	0.019	0.008	19.004	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	33	GLU	-1	-0.880	-0.956	18.163	0.327	0.327	0.000	0.000	0.000	0.000
18	A	34	MET	0	-0.044	-0.013	21.042	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	35	LEU	0	0.012	-0.006	23.654	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	36	ARG	1	0.753	0.884	20.314	-0.323	-0.323	0.000	0.000	0.000	0.000
21	A	37	SER	0	-0.036	-0.016	25.512	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	38	SER	0	-0.022	-0.005	28.399	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	39	LEU	0	0.007	0.008	27.085	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	40	GLY	0	0.017	0.006	30.348	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	41	PRO	0	0.005	-0.005	33.705	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	42	LYS	1	0.826	0.914	35.586	-0.101	-0.101	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.000	0.030	32.613	0.003	0.003	0.000	0.000	0.000	0.000
28	A	44	LEU	0	0.015	-0.006	31.399	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	45	ASP	-1	-0.883	-0.951	32.612	0.073	0.073	0.000	0.000	0.000	0.000
30	A	46	LYS	1	0.793	0.886	28.105	-0.098	-0.098	0.000	0.000	0.000	0.000
31	A	47	MET	0	-0.015	-0.008	32.584	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	48	LEU	0	0.020	0.020	31.624	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	49	ILE	0	-0.043	-0.039	33.857	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	50	ASP	-1	-0.833	-0.906	34.479	0.006	0.006	0.000	0.000	0.000	0.000
35	A	51	SER	0	-0.043	-0.029	35.540	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	52	PHE	0	-0.087	-0.047	36.865	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	53	GLY	0	-0.022	-0.004	39.135	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	54	ASP	-1	-0.920	-0.952	40.262	0.010	0.010	0.000	0.000	0.000	0.000
39	A	55	VAL	0	-0.014	-0.014	38.175	0.001	0.001	0.000	0.000	0.000	0.000
40	A	56	THR	0	-0.030	-0.012	37.693	0.000	0.000	0.000	0.000	0.000	0.000
41	A	57	ILE	0	-0.045	-0.023	36.950	0.002	0.002	0.000	0.000	0.000	0.000
42	A	58	THR	0	0.036	0.020	34.983	0.000	0.000	0.000	0.000	0.000	0.000
43	A	59	ASN	0	0.016	0.012	33.817	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	60	ASP	-1	-0.769	-0.852	33.319	0.086	0.086	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.022	0.002	30.370	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	62	ALA	0	-0.029	-0.017	30.339	0.000	0.000	0.000	0.000	0.000	0.000
47	A	63	THR	0	-0.041	-0.049	32.374	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	64	ILE	0	-0.036	-0.008	28.481	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	65	VAL	0	-0.012	-0.014	26.547	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	66	LYS	1	0.754	0.850	28.909	-0.070	-0.070	0.000	0.000	0.000	0.000
51	A	67	ASP	-1	-0.841	-0.923	31.675	0.032	0.032	0.000	0.000	0.000	0.000
52	A	68	MET	0	-0.089	-0.019	24.618	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	69	GLU	-1	-0.875	-0.921	27.085	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	70	ILE	0	-0.041	-0.038	20.690	0.007	0.007	0.000	0.000	0.000	0.000
55	A	71	GLN	0	-0.027	-0.031	22.439	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	72	HIS	0	0.004	0.019	13.936	0.015	0.015	0.000	0.000	0.000	0.000
57	A	73	PRO	0	0.039	0.007	17.169	0.029	0.029	0.000	0.000	0.000	0.000
58	A	74	ALA	0	-0.004	0.003	15.141	0.017	0.017	0.000	0.000	0.000	0.000
59	A	75	ALA	0	0.021	0.009	17.179	0.035	0.035	0.000	0.000	0.000	0.000
60	A	76	LYS	1	0.832	0.900	19.335	0.019	0.019	0.000	0.000	0.000	0.000
61	A	77	LEU	0	0.008	0.007	18.031	0.008	0.008	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.021	-0.003	18.681	0.013	0.013	0.000	0.000	0.000	0.000
63	A	79	VAL	0	0.037	0.014	21.191	0.003	0.003	0.000	0.000	0.000	0.000
64	A	80	GLU	-1	-0.834	-0.900	24.213	0.008	0.008	0.000	0.000	0.000	0.000
65	A	81	ALA	0	-0.005	-0.004	22.680	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	82	ALA	0	0.015	0.010	24.680	0.002	0.002	0.000	0.000	0.000	0.000
67	A	83	LYS	1	0.848	0.927	26.573	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	84	ALA	0	-0.011	0.000	27.832	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	85	GLN	0	-0.030	-0.031	27.840	0.007	0.007	0.000	0.000	0.000	0.000
70	A	86	ASP	-1	-0.797	-0.885	29.842	0.070	0.070	0.000	0.000	0.000	0.000
71	A	87	ALA	0	0.011	0.010	32.506	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	88	GLU	-1	-0.886	-0.925	30.686	0.086	0.086	0.000	0.000	0.000	0.000
73	A	89	VAL	0	-0.074	-0.047	32.695	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	90	GLY	0	0.027	0.036	34.128	0.004	0.004	0.000	0.000	0.000	0.000
75	A	91	ASP	-1	-0.821	-0.912	34.801	0.083	0.083	0.000	0.000	0.000	0.000
76	A	92	GLY	0	0.016	-0.006	31.369	0.004	0.004	0.000	0.000	0.000	0.000
77	A	93	THR	0	0.020	0.008	29.038	0.015	0.015	0.000	0.000	0.000	0.000
78	A	94	THR	0	0.030	0.006	27.572	0.005	0.005	0.000	0.000	0.000	0.000
79	A	95	SER	0	0.005	0.002	26.202	0.015	0.015	0.000	0.000	0.000	0.000
80	A	96	ALA	0	0.026	0.028	24.927	0.024	0.024	0.000	0.000	0.000	0.000
81	A	97	VAL	0	0.014	0.008	22.104	0.026	0.026	0.000	0.000	0.000	0.000
82	A	98	VAL	0	0.012	0.005	21.301	0.033	0.033	0.000	0.000	0.000	0.000
83	A	99	LEU	0	0.001	0.006	20.875	0.040	0.040	0.000	0.000	0.000	0.000
84	A	100	ALA	0	0.026	0.007	18.905	0.048	0.048	0.000	0.000	0.000	0.000
85	A	101	GLY	0	0.011	0.001	16.846	0.061	0.061	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.018	0.018	15.928	0.097	0.097	0.000	0.000	0.000	0.000
87	A	103	LEU	0	-0.006	0.001	16.198	0.097	0.097	0.000	0.000	0.000	0.000
88	A	104	LEU	0	-0.017	0.001	12.073	0.123	0.123	0.000	0.000	0.000	0.000
89	A	105	GLU	-1	-0.859	-0.912	11.441	0.947	0.947	0.000	0.000	0.000	0.000
90	A	106	LYS	1	0.763	0.854	11.990	-0.377	-0.377	0.000	0.000	0.000	0.000
91	A	107	ALA	0	-0.008	-0.004	10.374	0.110	0.110	0.000	0.000	0.000	0.000
92	A	108	GLU	-1	-0.844	-0.905	7.164	1.994	1.994	0.000	0.000	0.000	0.000
93	A	109	SER	0	0.047	0.025	7.141	0.872	0.872	0.000	0.000	0.000	0.000
94	A	110	LEU	0	-0.019	-0.003	9.180	-0.079	-0.079	0.000	0.000	0.000	0.000
95	A	111	LEU	0	-0.027	-0.015	3.692	-0.290	-0.139	0.002	-0.032	-0.121	0.000
96	A	112	ASP	-1	-0.803	-0.867	4.469	5.860	6.097	-0.001	-0.030	-0.205	0.000
97	A	113	GLN	0	-0.098	-0.041	5.520	-1.118	-1.118	0.000	0.000	0.000	0.000
98	A	114	ASN	0	-0.039	-0.022	5.644	-0.324	-0.324	0.000	0.000	0.000	0.000
99	A	115	ILE	0	-0.065	-0.027	6.698	-0.601	-0.601	0.000	0.000	0.000	0.000
100	A	116	HIS	0	0.078	0.059	7.217	0.358	0.358	0.000	0.000	0.000	0.000
101	A	117	PRO	0	0.103	0.038	6.496	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	118	THR	0	-0.023	-0.031	9.286	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	119	ILE	0	-0.022	-0.009	11.494	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	120	ILE	0	-0.001	0.010	8.572	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	121	ILE	0	-0.002	0.006	12.861	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	122	GLU	-1	-0.798	-0.877	15.132	0.169	0.169	0.000	0.000	0.000	0.000
107	A	123	GLY	0	0.015	0.000	16.462	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	124	TYR	0	-0.020	-0.045	14.175	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	125	LYS	1	0.820	0.904	18.192	-0.220	-0.220	0.000	0.000	0.000	0.000
110	A	126	LYS	1	0.742	0.858	20.436	-0.270	-0.270	0.000	0.000	0.000	0.000
111	A	127	ALA	0	0.007	0.005	20.700	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	128	TYR	0	0.042	0.028	22.101	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	129	ASN	0	-0.009	-0.013	23.916	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	130	LYS	1	0.811	0.899	25.882	-0.174	-0.174	0.000	0.000	0.000	0.000
115	A	131	ALA	0	0.037	0.005	25.930	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	132	LEU	0	-0.009	-0.007	27.804	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	133	GLU	-1	-0.827	-0.894	29.902	0.133	0.133	0.000	0.000	0.000	0.000
118	A	134	LEU	0	0.005	0.006	29.182	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	135	LEU	0	0.011	0.013	30.716	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	136	PRO	0	-0.043	-0.023	33.524	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	137	GLN	0	-0.137	-0.080	34.306	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	138	LEU	0	-0.030	-0.008	32.410	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	139	GLY	0	0.014	0.010	36.600	0.001	0.001	0.000	0.000	0.000	0.000
124	A	140	THR	0	-0.048	-0.024	38.890	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.933	0.963	42.662	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	142	ILE	0	0.043	0.027	44.762	0.000	0.000	0.000	0.000	0.000	0.000
127	A	143	ASP	-1	-0.813	-0.901	47.404	0.051	0.051	0.000	0.000	0.000	0.000
128	A	144	ILE	0	0.006	0.007	47.731	0.000	0.000	0.000	0.000	0.000	0.000
129	A	145	LYS	1	0.787	0.881	51.012	-0.052	-0.052	0.000	0.000	0.000	0.000
130	A	146	ASP	-1	-0.824	-0.903	54.490	0.038	0.038	0.000	0.000	0.000	0.000
131	A	147	LEU	0	0.024	0.033	52.731	0.002	0.002	0.000	0.000	0.000	0.000
132	A	148	ASN	0	-0.023	-0.027	55.847	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	149	SER	0	0.021	0.003	57.296	0.001	0.001	0.000	0.000	0.000	0.000
134	A	150	SER	0	-0.028	-0.013	57.840	0.000	0.000	0.000	0.000	0.000	0.000
135	A	151	VAL	0	0.001	-0.002	54.665	0.002	0.002	0.000	0.000	0.000	0.000
136	A	152	ALA	0	0.008	0.015	52.581	0.003	0.003	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.894	0.942	51.729	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	154	ASP	-1	-0.828	-0.919	52.185	0.048	0.048	0.000	0.000	0.000	0.000
139	A	155	THR	0	-0.019	-0.019	48.901	0.002	0.002	0.000	0.000	0.000	0.000
140	A	156	LEU	0	0.052	0.030	46.850	0.003	0.003	0.000	0.000	0.000	0.000
141	A	157	ARG	1	0.754	0.851	47.822	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	158	LYS	1	0.897	0.968	47.521	-0.059	-0.059	0.000	0.000	0.000	0.000
143	A	159	ILE	0	0.080	0.047	42.221	0.001	0.001	0.000	0.000	0.000	0.000
144	A	160	ALA	0	0.030	0.027	43.646	0.002	0.002	0.000	0.000	0.000	0.000
145	A	161	PHE	0	-0.044	-0.025	45.245	0.000	0.000	0.000	0.000	0.000	0.000
146	A	162	THR	0	-0.034	-0.039	40.592	0.000	0.000	0.000	0.000	0.000	0.000
147	A	163	THR	0	-0.034	-0.016	40.050	0.004	0.004	0.000	0.000	0.000	0.000
148	A	164	LEU	0	-0.071	-0.035	41.292	0.000	0.000	0.000	0.000	0.000	0.000
149	A	165	ALA	0	-0.080	-0.021	40.652	0.002	0.002	0.000	0.000	0.000	0.000
150	A	175	LEU	0	0.062	0.024	50.022	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	176	ASN	0	0.007	0.002	53.938	0.000	0.000	0.000	0.000	0.000	0.000
152	A	177	LYS	1	0.902	0.931	56.379	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	178	ILE	0	0.061	0.027	53.885	0.001	0.001	0.000	0.000	0.000	0.000
154	A	179	ILE	0	-0.004	-0.002	52.525	0.000	0.000	0.000	0.000	0.000	0.000
155	A	180	ASP	-1	-0.799	-0.889	53.999	0.042	0.042	0.000	0.000	0.000	0.000
156	A	181	MET	0	-0.033	-0.005	56.426	0.000	0.000	0.000	0.000	0.000	0.000
157	A	182	VAL	0	0.025	0.020	49.788	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	ILE	0	0.011	0.004	51.347	0.000	0.000	0.000	0.000	0.000	0.000
159	A	184	ASP	-1	-0.840	-0.935	53.232	0.038	0.038	0.000	0.000	0.000	0.000
160	A	185	ALA	0	-0.068	-0.029	53.952	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	186	ILE	0	0.000	-0.002	48.721	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	187	VAL	0	-0.024	-0.011	52.396	0.000	0.000	0.000	0.000	0.000	0.000
163	A	188	ASN	0	-0.082	-0.024	54.886	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	189	VAL	0	-0.069	-0.026	50.774	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	190	ALA	0	0.031	0.020	53.566	0.001	0.001	0.000	0.000	0.000	0.000
166	A	191	GLU	-1	-0.895	-0.941	50.830	0.037	0.037	0.000	0.000	0.000	0.000
167	A	192	PRO	0	0.034	0.026	50.751	0.003	0.003	0.000	0.000	0.000	0.000
168	A	193	LEU	0	0.028	0.008	47.247	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	194	PRO	0	-0.026	-0.010	49.926	0.002	0.002	0.000	0.000	0.000	0.000
170	A	195	ASN	0	-0.038	-0.037	43.976	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	196	GLY	0	-0.013	-0.018	45.936	0.003	0.003	0.000	0.000	0.000	0.000
172	A	197	GLY	0	-0.004	0.013	45.046	0.002	0.002	0.000	0.000	0.000	0.000
173	A	198	TYR	0	-0.047	-0.044	45.701	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	199	ASN	0	-0.059	-0.038	46.153	0.004	0.004	0.000	0.000	0.000	0.000
175	A	200	VAL	0	0.052	0.011	45.825	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	201	SER	0	-0.022	-0.002	46.002	0.002	0.002	0.000	0.000	0.000	0.000
177	A	202	LEU	0	-0.024	-0.005	43.310	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	395	SER	0	0.045	0.008	42.284	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	396	ILE	0	-0.027	-0.020	43.255	0.001	0.001	0.000	0.000	0.000	0.000
180	A	397	ASN	0	0.005	-0.005	42.068	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	398	ASP	-1	-0.780	-0.886	39.330	0.064	0.064	0.000	0.000	0.000	0.000
182	A	399	ALA	0	0.002	0.002	41.189	0.003	0.003	0.000	0.000	0.000	0.000
183	A	400	LEU	0	-0.045	-0.024	43.938	0.000	0.000	0.000	0.000	0.000	0.000
184	A	401	HIS	0	0.002	0.013	39.292	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	402	ALA	0	0.073	0.037	40.138	0.001	0.001	0.000	0.000	0.000	0.000
186	A	403	LEU	0	-0.053	-0.035	41.086	0.001	0.001	0.000	0.000	0.000	0.000
187	A	404	ARG	1	0.939	0.980	39.875	-0.058	-0.058	0.000	0.000	0.000	0.000
188	A	405	ASN	0	-0.047	-0.050	38.382	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	406	ILE	0	-0.058	-0.029	40.248	0.004	0.004	0.000	0.000	0.000	0.000
190	A	407	LEU	0	-0.037	-0.017	42.361	0.000	0.000	0.000	0.000	0.000	0.000
191	A	408	LEU	0	0.009	0.013	40.941	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	409	GLU	-1	-0.895	-0.949	37.073	0.088	0.088	0.000	0.000	0.000	0.000
193	A	410	PRO	0	0.005	0.032	41.038	0.004	0.004	0.000	0.000	0.000	0.000
194	A	411	VAL	0	-0.065	-0.050	39.210	0.000	0.000	0.000	0.000	0.000	0.000
195	A	412	ILE	0	-0.004	0.013	39.831	0.002	0.002	0.000	0.000	0.000	0.000
196	A	413	LEU	0	0.013	0.008	34.188	0.002	0.002	0.000	0.000	0.000	0.000
197	A	414	PRO	0	-0.006	0.005	36.139	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	415	GLY	0	0.086	0.027	35.431	0.008	0.008	0.000	0.000	0.000	0.000
199	A	416	GLY	0	0.020	-0.001	34.677	0.001	0.001	0.000	0.000	0.000	0.000
200	A	417	GLY	0	0.038	0.015	31.008	0.004	0.004	0.000	0.000	0.000	0.000
201	A	418	ALA	0	-0.023	-0.015	31.256	0.010	0.010	0.000	0.000	0.000	0.000
202	A	419	ILE	0	-0.009	0.000	30.658	0.003	0.003	0.000	0.000	0.000	0.000
203	A	420	GLU	-1	-0.765	-0.877	27.011	0.190	0.190	0.000	0.000	0.000	0.000
204	A	421	LEU	0	0.001	0.003	27.658	0.016	0.016	0.000	0.000	0.000	0.000
205	A	422	GLU	-1	-0.788	-0.868	29.389	0.170	0.170	0.000	0.000	0.000	0.000
206	A	423	LEU	0	-0.023	-0.011	27.398	0.004	0.004	0.000	0.000	0.000	0.000
207	A	424	ALA	0	0.032	0.020	24.953	0.011	0.011	0.000	0.000	0.000	0.000
208	A	425	MET	0	-0.087	-0.031	25.826	0.015	0.015	0.000	0.000	0.000	0.000
209	A	426	LYS	1	0.828	0.892	28.065	-0.161	-0.161	0.000	0.000	0.000	0.000
210	A	427	LEU	0	-0.021	-0.005	23.068	0.000	0.000	0.000	0.000	0.000	0.000
211	A	428	ARG	1	0.774	0.867	22.309	-0.321	-0.321	0.000	0.000	0.000	0.000
212	A	429	GLU	-1	-0.878	-0.924	24.871	0.178	0.178	0.000	0.000	0.000	0.000
213	A	430	TYR	0	0.010	-0.001	24.062	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	431	ALA	0	0.021	0.012	21.367	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	432	ARG	1	0.934	0.962	23.032	-0.224	-0.224	0.000	0.000	0.000	0.000
216	A	433	SER	0	-0.079	-0.026	24.989	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	434	VAL	0	-0.044	-0.018	21.396	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	435	GLY	0	-0.003	0.018	22.541	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	436	GLY	0	-0.018	-0.009	19.353	0.007	0.007	0.000	0.000	0.000	0.000
220	A	437	LYS	1	0.908	0.927	10.374	-0.732	-0.732	0.000	0.000	0.000	0.000
221	A	438	GLU	-1	-0.769	-0.877	15.169	0.349	0.349	0.000	0.000	0.000	0.000
222	A	439	GLN	0	-0.054	-0.020	17.242	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	440	LEU	0	0.047	0.014	14.307	0.003	0.003	0.000	0.000	0.000	0.000
224	A	441	ALA	0	0.008	0.017	14.304	0.053	0.053	0.000	0.000	0.000	0.000
225	A	442	ILE	0	-0.014	-0.008	15.622	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	443	GLU	-1	-0.857	-0.942	18.705	0.372	0.372	0.000	0.000	0.000	0.000
227	A	444	ALA	0	0.004	0.008	14.887	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	445	PHE	0	0.017	-0.004	16.843	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	446	ALA	0	-0.031	-0.009	19.038	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	447	ASP	-1	-0.800	-0.919	19.053	0.380	0.380	0.000	0.000	0.000	0.000
231	A	448	ALA	0	-0.012	0.007	17.833	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	449	LEU	0	-0.030	-0.014	19.772	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	450	GLU	-1	-0.742	-0.869	23.374	0.254	0.254	0.000	0.000	0.000	0.000
234	A	451	GLU	-1	-0.748	-0.862	19.898	0.384	0.384	0.000	0.000	0.000	0.000
235	A	452	ILE	0	-0.001	0.014	23.296	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	453	PRO	0	-0.035	-0.027	26.407	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	454	LEU	0	-0.036	0.009	23.123	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	455	ILE	0	0.073	0.036	23.421	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	456	LEU	0	-0.036	-0.008	27.481	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	457	ALA	0	0.005	-0.003	30.011	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	458	GLU	-1	-0.861	-0.938	25.222	0.225	0.225	0.000	0.000	0.000	0.000
242	A	459	THR	0	-0.041	-0.026	30.118	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	460	ALA	0	-0.080	-0.035	32.755	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	461	GLY	0	-0.020	0.003	33.830	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	462	LEU	0	-0.054	-0.020	33.215	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	463	GLU	-1	-0.861	-0.918	30.477	0.160	0.160	0.000	0.000	0.000	0.000
247	A	464	ALA	0	0.044	0.025	27.249	0.002	0.002	0.000	0.000	0.000	0.000
248	A	465	ILE	0	0.040	0.014	23.390	0.003	0.003	0.000	0.000	0.000	0.000
249	A	466	SER	0	-0.020	-0.040	27.302	0.007	0.007	0.000	0.000	0.000	0.000
250	A	467	SER	0	0.005	0.004	30.839	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	468	LEU	0	0.001	0.011	24.953	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	469	MET	0	-0.043	-0.021	25.799	0.002	0.002	0.000	0.000	0.000	0.000
253	A	470	ASP	-1	-0.797	-0.866	30.133	0.129	0.129	0.000	0.000	0.000	0.000
254	A	471	LEU	0	0.010	0.011	31.505	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	472	ARG	1	0.819	0.884	23.514	-0.306	-0.306	0.000	0.000	0.000	0.000
256	A	473	ALA	0	-0.027	-0.016	31.145	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	474	ARG	1	0.751	0.820	33.910	-0.130	-0.130	0.000	0.000	0.000	0.000
258	A	475	HIS	1	0.799	0.890	32.948	-0.166	-0.166	0.000	0.000	0.000	0.000
259	A	476	ALA	0	0.038	0.008	33.076	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	477	LYS	1	0.835	0.923	34.933	-0.134	-0.134	0.000	0.000	0.000	0.000
261	A	478	GLY	0	0.020	0.024	37.939	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	479	LEU	0	-0.021	-0.006	39.268	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	480	SER	0	-0.032	0.007	37.002	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	481	ASN	0	-0.089	-0.076	36.195	0.006	0.006	0.000	0.000	0.000	0.000
265	A	482	THR	0	0.001	-0.015	35.743	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	483	GLY	0	0.026	0.008	34.741	0.010	0.010	0.000	0.000	0.000	0.000
267	A	484	VAL	0	-0.019	-0.008	32.483	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	485	ASP	-1	-0.789	-0.874	35.786	0.093	0.093	0.000	0.000	0.000	0.000
269	A	486	VAL	0	0.041	0.015	34.318	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	487	ILE	0	0.014	0.015	37.070	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	488	GLY	0	-0.051	-0.048	40.583	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	489	GLY	0	-0.031	-0.001	38.595	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	490	LYS	1	0.838	0.911	38.883	-0.088	-0.088	0.000	0.000	0.000	0.000
274	A	491	ILE	0	0.034	0.024	34.210	0.002	0.002	0.000	0.000	0.000	0.000
275	A	492	VAL	0	-0.045	-0.024	38.020	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	493	ASP	-1	-0.823	-0.896	39.423	0.112	0.112	0.000	0.000	0.000	0.000
277	A	494	ASP	-1	-0.730	-0.864	40.951	0.097	0.097	0.000	0.000	0.000	0.000
278	A	495	VAL	0	-0.044	-0.009	37.801	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	496	TYR	0	0.045	0.019	40.107	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	497	ALA	0	-0.016	-0.008	43.497	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	498	LEU	0	-0.056	-0.034	42.317	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	499	ASN	0	-0.062	-0.044	44.329	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	500	ILE	0	0.022	0.039	38.107	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	501	ILE	0	-0.021	-0.008	39.466	0.005	0.005	0.000	0.000	0.000	0.000
285	A	502	GLU	-1	-0.812	-0.900	33.264	0.141	0.141	0.000	0.000	0.000	0.000
286	A	503	PRO	0	0.042	0.013	36.791	0.000	0.000	0.000	0.000	0.000	0.000
287	A	504	ILE	0	0.026	0.004	35.056	0.007	0.007	0.000	0.000	0.000	0.000
288	A	505	ARG	1	0.847	0.934	34.368	-0.074	-0.074	0.000	0.000	0.000	0.000
289	A	506	VAL	0	0.004	0.012	32.633	0.001	0.001	0.000	0.000	0.000	0.000
290	A	507	LYS	1	0.792	0.872	29.470	-0.154	-0.154	0.000	0.000	0.000	0.000
291	A	508	SER	0	0.002	-0.017	29.418	0.013	0.013	0.000	0.000	0.000	0.000
292	A	509	GLN	0	0.045	0.017	28.745	0.017	0.017	0.000	0.000	0.000	0.000
293	A	510	VAL	0	-0.006	0.007	26.713	0.007	0.007	0.000	0.000	0.000	0.000
294	A	511	LEU	0	-0.018	-0.014	24.948	0.020	0.020	0.000	0.000	0.000	0.000
295	A	512	LYS	1	0.755	0.892	23.873	-0.086	-0.086	0.000	0.000	0.000	0.000
296	A	513	SER	0	0.037	0.023	23.601	0.018	0.018	0.000	0.000	0.000	0.000
297	A	514	ALA	0	0.017	0.013	21.392	0.008	0.008	0.000	0.000	0.000	0.000
298	A	515	THR	0	0.005	-0.017	19.559	0.048	0.048	0.000	0.000	0.000	0.000
299	A	516	GLU	-1	-0.919	-0.950	19.010	0.151	0.151	0.000	0.000	0.000	0.000
300	A	517	ALA	0	0.027	0.013	19.164	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	518	ALA	0	0.015	0.004	15.559	0.011	0.011	0.000	0.000	0.000	0.000
302	A	519	THR	0	-0.059	-0.065	14.379	0.032	0.032	0.000	0.000	0.000	0.000
303	A	520	ALA	0	-0.017	-0.009	15.089	-0.017	-0.017	0.000	0.000	0.000	0.000
304	A	521	ILE	0	-0.005	-0.004	11.969	-0.050	-0.050	0.000	0.000	0.000	0.000
305	A	522	LEU	0	-0.005	-0.013	9.431	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	523	LYS	1	0.897	0.957	10.686	-0.099	-0.099	0.000	0.000	0.000	0.000
307	A	524	ILE	0	-0.052	-0.016	12.586	-0.075	-0.075	0.000	0.000	0.000	0.000
308	A	525	ASP	-1	-0.855	-0.908	8.794	-0.756	-0.756	0.000	0.000	0.000	0.000
309	A	526	ASP	-1	-0.794	-0.905	9.400	-1.208	-1.208	0.000	0.000	0.000	0.000
310	A	527	LEU	0	-0.049	-0.024	11.946	0.142	0.142	0.000	0.000	0.000	0.000
311	A	528	ILE	0	-0.018	-0.008	14.990	-0.049	-0.049	0.000	0.000	0.000	0.000
312	A	529	ALA	0	-0.009	0.005	18.110	0.037	0.037	0.000	0.000	0.000	0.000
313	A	530	ALA	0	0.005	0.003	21.365	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:GLY)