FMO DATABASE

FMODB ID: KGJG3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4258308.470772
FMO2-HF: Nuclear repulsion	4142764.14697
FMO2-HF: Total energy	-115544.323802
FMO2-MP2: Total energy	-115885.470077

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.
-3.459	-0.324	0.704	-1.726	-2.114	0

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 : 0.052 / 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	19	ASP	-1	-0.834	-0.922	3.797	-5.769	-3.976	-0.009	-0.917	-0.868	0.005
4	A	20	ALA	0	-0.019	0.006	5.467	1.054	1.054	0.000	0.000	0.000	0.000
5	A	21	LEU	0	0.021	0.020	5.758	0.384	0.384	0.000	0.000	0.000	0.000
6	A	22	ARG	1	0.859	0.901	2.442	-5.033	-3.899	0.715	-0.776	-1.073	-0.005
7	A	23	ASN	0	0.026	0.009	6.446	0.405	0.405	0.000	0.000	0.000	0.000
8	A	24	ASN	0	-0.006	-0.011	9.798	0.256	0.256	0.000	0.000	0.000	0.000
9	A	25	ILE	0	0.012	0.004	7.196	0.112	0.112	0.000	0.000	0.000	0.000
10	A	26	LEU	0	0.010	0.016	10.219	0.119	0.119	0.000	0.000	0.000	0.000
11	A	27	ALA	0	0.005	0.007	11.803	0.071	0.071	0.000	0.000	0.000	0.000
12	A	28	ALA	0	0.012	0.005	14.189	0.051	0.051	0.000	0.000	0.000	0.000
13	A	29	LYS	1	0.894	0.931	10.633	-0.386	-0.386	0.000	0.000	0.000	0.000
14	A	30	THR	0	-0.074	-0.034	15.402	0.016	0.016	0.000	0.000	0.000	0.000
15	A	31	LEU	0	0.028	0.013	17.632	0.013	0.013	0.000	0.000	0.000	0.000
16	A	32	ALA	0	0.020	0.001	18.408	0.011	0.011	0.000	0.000	0.000	0.000
17	A	33	GLU	-1	-0.899	-0.962	18.150	0.170	0.170	0.000	0.000	0.000	0.000
18	A	34	MET	0	-0.073	-0.015	20.850	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	35	LEU	0	0.010	-0.041	23.206	0.003	0.003	0.000	0.000	0.000	0.000
20	A	36	ARG	1	0.878	0.960	20.197	-0.177	-0.177	0.000	0.000	0.000	0.000
21	A	37	SER	0	-0.020	-0.002	24.959	0.000	0.000	0.000	0.000	0.000	0.000
22	A	38	SER	0	-0.041	0.003	28.114	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	39	LEU	0	0.027	0.017	26.721	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	40	GLY	0	0.011	-0.003	29.993	0.003	0.003	0.000	0.000	0.000	0.000
25	A	41	PRO	0	-0.002	-0.002	33.022	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	42	LYS	1	0.907	0.952	35.592	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.041	0.046	32.764	0.003	0.003	0.000	0.000	0.000	0.000
28	A	44	LEU	0	-0.008	-0.019	31.023	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	45	ASP	-1	-0.878	-0.942	32.929	0.012	0.012	0.000	0.000	0.000	0.000
30	A	46	LYS	1	0.795	0.885	27.728	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	47	MET	0	-0.017	-0.017	32.627	0.001	0.001	0.000	0.000	0.000	0.000
32	A	48	LEU	0	-0.009	0.000	31.178	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	49	ILE	0	-0.032	-0.020	33.670	0.004	0.004	0.000	0.000	0.000	0.000
34	A	50	ASP	-1	-0.833	-0.899	34.407	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	51	SER	0	-0.024	-0.032	35.505	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	52	PHE	0	-0.088	-0.054	36.724	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	53	GLY	0	-0.023	-0.003	38.813	0.003	0.003	0.000	0.000	0.000	0.000
38	A	54	ASP	-1	-0.930	-0.946	39.983	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	55	VAL	0	-0.025	-0.021	37.988	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	56	THR	0	0.005	0.009	37.190	0.004	0.004	0.000	0.000	0.000	0.000
41	A	57	ILE	0	-0.044	-0.029	36.658	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	58	THR	0	0.014	0.002	34.319	0.004	0.004	0.000	0.000	0.000	0.000
43	A	59	ASN	0	0.039	0.027	33.469	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	60	ASP	-1	-0.845	-0.912	33.182	0.009	0.009	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.025	-0.003	29.854	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	62	ALA	0	0.013	0.009	29.851	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	63	THR	0	-0.009	-0.005	31.746	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	64	ILE	0	-0.031	-0.010	28.271	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	65	VAL	0	-0.020	-0.023	26.038	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	66	LYS	1	0.811	0.900	28.305	0.014	0.014	0.000	0.000	0.000	0.000
51	A	67	ASP	-1	-0.892	-0.943	30.955	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	68	MET	0	-0.105	-0.021	24.598	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	69	GLU	-1	-0.871	-0.927	27.097	-0.138	-0.138	0.000	0.000	0.000	0.000
54	A	70	ILE	0	-0.048	-0.042	20.688	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	71	GLN	0	-0.046	-0.032	22.012	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	72	HIS	0	0.003	0.008	13.846	0.040	0.040	0.000	0.000	0.000	0.000
57	A	73	PRO	0	0.049	0.015	16.695	0.038	0.038	0.000	0.000	0.000	0.000
58	A	74	ALA	0	0.016	0.016	14.483	0.030	0.030	0.000	0.000	0.000	0.000
59	A	75	ALA	0	0.029	0.014	16.526	0.047	0.047	0.000	0.000	0.000	0.000
60	A	76	LYS	1	0.922	0.969	18.847	0.212	0.212	0.000	0.000	0.000	0.000
61	A	77	LEU	0	0.015	0.008	17.168	0.021	0.021	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.001	-0.003	17.874	0.026	0.026	0.000	0.000	0.000	0.000
63	A	79	VAL	0	0.027	0.008	20.388	0.023	0.023	0.000	0.000	0.000	0.000
64	A	80	GLU	-1	-0.942	-0.969	23.508	-0.134	-0.134	0.000	0.000	0.000	0.000
65	A	81	ALA	0	-0.007	-0.001	22.414	0.011	0.011	0.000	0.000	0.000	0.000
66	A	82	ALA	0	0.008	0.001	24.279	0.013	0.013	0.000	0.000	0.000	0.000
67	A	83	LYS	1	0.938	0.972	26.006	0.085	0.085	0.000	0.000	0.000	0.000
68	A	84	ALA	0	0.001	0.005	27.699	0.005	0.005	0.000	0.000	0.000	0.000
69	A	85	GLN	0	-0.054	-0.031	27.345	0.003	0.003	0.000	0.000	0.000	0.000
70	A	86	ASP	-1	-0.826	-0.930	29.384	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	87	ALA	0	-0.064	-0.024	31.942	0.001	0.001	0.000	0.000	0.000	0.000
72	A	88	GLU	-1	-0.893	-0.927	31.428	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	89	VAL	0	-0.129	-0.080	32.431	0.006	0.006	0.000	0.000	0.000	0.000
74	A	90	GLY	0	0.002	0.011	33.850	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	91	ASP	-1	-0.812	-0.892	34.174	0.023	0.023	0.000	0.000	0.000	0.000
76	A	92	GLY	0	-0.003	-0.025	30.566	0.000	0.000	0.000	0.000	0.000	0.000
77	A	93	THR	0	0.065	0.026	28.248	0.005	0.005	0.000	0.000	0.000	0.000
78	A	94	THR	0	0.027	0.004	26.743	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	95	SER	0	-0.004	-0.005	25.343	0.006	0.006	0.000	0.000	0.000	0.000
80	A	96	ALA	0	0.044	0.038	24.352	0.016	0.016	0.000	0.000	0.000	0.000
81	A	97	VAL	0	0.033	0.021	21.084	0.009	0.009	0.000	0.000	0.000	0.000
82	A	98	VAL	0	0.011	0.002	20.423	0.010	0.010	0.000	0.000	0.000	0.000
83	A	99	LEU	0	0.001	0.006	20.195	0.026	0.026	0.000	0.000	0.000	0.000
84	A	100	ALA	0	0.012	0.002	18.237	0.031	0.031	0.000	0.000	0.000	0.000
85	A	101	GLY	0	0.019	-0.001	16.000	0.024	0.024	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.016	0.020	15.322	0.051	0.051	0.000	0.000	0.000	0.000
87	A	103	LEU	0	0.001	-0.001	15.486	0.075	0.075	0.000	0.000	0.000	0.000
88	A	104	LEU	0	-0.034	-0.006	11.781	0.083	0.083	0.000	0.000	0.000	0.000
89	A	105	GLU	-1	-0.926	-0.958	10.927	0.525	0.525	0.000	0.000	0.000	0.000
90	A	106	LYS	1	0.827	0.920	11.762	-0.267	-0.267	0.000	0.000	0.000	0.000
91	A	107	ALA	0	-0.011	-0.010	10.214	0.127	0.127	0.000	0.000	0.000	0.000
92	A	108	GLU	-1	-0.847	-0.897	6.876	0.987	0.987	0.000	0.000	0.000	0.000
93	A	109	SER	0	0.031	0.024	7.209	0.694	0.694	0.000	0.000	0.000	0.000
94	A	110	LEU	0	-0.011	-0.010	9.400	0.201	0.201	0.000	0.000	0.000	0.000
95	A	111	LEU	0	-0.043	-0.032	4.155	0.045	0.123	-0.001	-0.021	-0.057	0.000
96	A	112	ASP	-1	-0.820	-0.880	5.051	6.261	6.391	-0.001	-0.012	-0.116	0.000
97	A	113	GLN	0	-0.119	-0.039	6.109	-0.232	-0.232	0.000	0.000	0.000	0.000
98	A	114	ASN	0	-0.042	-0.026	5.707	-0.164	-0.164	0.000	0.000	0.000	0.000
99	A	115	ILE	0	-0.073	-0.030	6.821	-0.704	-0.704	0.000	0.000	0.000	0.000
100	A	116	HIS	0	0.042	0.013	7.925	0.175	0.175	0.000	0.000	0.000	0.000
101	A	117	PRO	0	0.125	0.046	7.234	0.019	0.019	0.000	0.000	0.000	0.000
102	A	118	THR	0	-0.021	-0.011	9.907	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	119	ILE	0	0.005	0.011	12.368	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	120	ILE	0	0.010	0.013	9.222	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	121	ILE	0	-0.016	0.001	13.308	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	122	GLU	-1	-0.883	-0.940	15.343	0.097	0.097	0.000	0.000	0.000	0.000
107	A	123	GLY	0	0.001	-0.016	16.884	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	124	TYR	0	-0.012	-0.029	13.650	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	125	LYS	1	0.898	0.970	18.388	-0.116	-0.116	0.000	0.000	0.000	0.000
110	A	126	LYS	1	0.806	0.886	21.038	-0.201	-0.201	0.000	0.000	0.000	0.000
111	A	127	ALA	0	0.006	0.003	21.071	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	128	TYR	0	0.053	0.033	22.350	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	129	ASN	0	-0.003	-0.010	24.080	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	130	LYS	1	0.906	0.973	26.208	-0.136	-0.136	0.000	0.000	0.000	0.000
115	A	131	ALA	0	0.033	0.009	26.139	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	132	LEU	0	-0.017	-0.011	28.037	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	133	GLU	-1	-0.929	-0.971	30.041	0.092	0.092	0.000	0.000	0.000	0.000
118	A	134	LEU	0	-0.056	-0.043	29.514	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	135	LEU	0	-0.011	-0.005	30.706	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	136	PRO	0	-0.015	-0.007	33.548	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	137	GLN	0	-0.081	-0.039	35.684	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	138	LEU	0	-0.039	-0.013	32.502	0.000	0.000	0.000	0.000	0.000	0.000
123	A	139	GLY	0	0.025	0.028	36.809	0.000	0.000	0.000	0.000	0.000	0.000
124	A	140	THR	0	-0.018	-0.004	38.839	0.000	0.000	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.936	0.958	42.561	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	142	ILE	0	0.052	0.028	44.874	0.001	0.001	0.000	0.000	0.000	0.000
127	A	143	ASP	-1	-0.890	-0.939	47.374	0.026	0.026	0.000	0.000	0.000	0.000
128	A	144	ILE	0	0.042	0.054	47.694	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	145	LYS	1	0.815	0.897	50.701	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	146	ASP	-1	-0.843	-0.921	54.059	0.017	0.017	0.000	0.000	0.000	0.000
131	A	147	LEU	0	0.024	0.034	52.779	0.001	0.001	0.000	0.000	0.000	0.000
132	A	148	ASN	0	0.055	0.041	55.615	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	149	SER	0	-0.037	-0.024	57.164	0.001	0.001	0.000	0.000	0.000	0.000
134	A	150	SER	0	-0.013	-0.017	57.895	0.000	0.000	0.000	0.000	0.000	0.000
135	A	151	VAL	0	0.013	0.010	54.693	0.001	0.001	0.000	0.000	0.000	0.000
136	A	152	ALA	0	0.032	0.025	52.636	0.002	0.002	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.900	0.916	51.376	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	154	ASP	-1	-0.889	-0.961	51.545	0.025	0.025	0.000	0.000	0.000	0.000
139	A	155	THR	0	-0.018	-0.016	48.732	0.001	0.001	0.000	0.000	0.000	0.000
140	A	156	LEU	0	0.051	0.033	46.704	0.002	0.002	0.000	0.000	0.000	0.000
141	A	157	ARG	1	0.863	0.927	46.983	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	158	LYS	1	0.920	0.976	47.083	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	159	ILE	0	0.071	0.063	41.811	0.001	0.001	0.000	0.000	0.000	0.000
144	A	160	ALA	0	0.018	0.008	43.215	0.000	0.000	0.000	0.000	0.000	0.000
145	A	161	PHE	0	-0.033	-0.026	44.525	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	162	THR	0	-0.032	-0.033	40.047	0.001	0.001	0.000	0.000	0.000	0.000
147	A	163	THR	0	-0.052	-0.017	39.457	0.002	0.002	0.000	0.000	0.000	0.000
148	A	164	LEU	0	-0.089	-0.037	40.638	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	165	ALA	0	-0.030	-0.002	39.528	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	175	LEU	0	0.021	-0.002	49.495	0.000	0.000	0.000	0.000	0.000	0.000
151	A	176	ASN	0	0.025	0.004	53.342	0.001	0.001	0.000	0.000	0.000	0.000
152	A	177	LYS	1	0.940	0.968	56.389	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	178	ILE	0	0.041	0.000	52.732	0.001	0.001	0.000	0.000	0.000	0.000
154	A	179	ILE	0	0.001	0.009	53.017	0.000	0.000	0.000	0.000	0.000	0.000
155	A	180	ASP	-1	-0.870	-0.929	53.827	0.016	0.016	0.000	0.000	0.000	0.000
156	A	181	MET	0	0.000	0.010	55.797	0.000	0.000	0.000	0.000	0.000	0.000
157	A	182	VAL	0	0.041	0.033	49.422	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	ILE	0	0.024	0.016	51.199	0.000	0.000	0.000	0.000	0.000	0.000
159	A	184	ASP	-1	-0.895	-0.951	52.921	0.012	0.012	0.000	0.000	0.000	0.000
160	A	185	ALA	0	-0.047	-0.028	53.522	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	186	ILE	0	-0.028	-0.019	48.290	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	187	VAL	0	-0.041	-0.020	51.892	0.000	0.000	0.000	0.000	0.000	0.000
163	A	188	ASN	0	-0.075	-0.038	54.229	0.000	0.000	0.000	0.000	0.000	0.000
164	A	189	VAL	0	-0.098	-0.036	50.992	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	190	ALA	0	0.025	0.009	52.958	0.001	0.001	0.000	0.000	0.000	0.000
166	A	191	GLU	-1	-0.908	-0.947	50.716	0.004	0.004	0.000	0.000	0.000	0.000
167	A	192	PRO	0	0.001	0.016	50.876	0.001	0.001	0.000	0.000	0.000	0.000
168	A	193	LEU	0	0.012	-0.008	47.637	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	194	PRO	0	-0.062	0.005	49.590	0.002	0.002	0.000	0.000	0.000	0.000
170	A	195	ASN	0	0.017	-0.021	44.311	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	196	GLY	0	0.001	-0.034	45.949	0.002	0.002	0.000	0.000	0.000	0.000
172	A	197	GLY	0	0.018	0.015	45.364	0.001	0.001	0.000	0.000	0.000	0.000
173	A	198	TYR	0	-0.074	-0.050	46.113	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	199	ASN	0	-0.004	-0.018	45.717	0.000	0.000	0.000	0.000	0.000	0.000
175	A	200	VAL	0	0.083	0.043	45.427	0.000	0.000	0.000	0.000	0.000	0.000
176	A	201	SER	0	-0.021	-0.011	45.871	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	202	LEU	0	-0.008	0.000	42.711	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	395	SER	0	0.076	0.029	41.574	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	396	ILE	0	-0.006	-0.015	42.621	0.002	0.002	0.000	0.000	0.000	0.000
180	A	397	ASN	0	0.004	-0.005	41.395	0.002	0.002	0.000	0.000	0.000	0.000
181	A	398	ASP	-1	-0.759	-0.875	37.893	0.009	0.009	0.000	0.000	0.000	0.000
182	A	399	ALA	0	-0.027	-0.004	40.231	0.003	0.003	0.000	0.000	0.000	0.000
183	A	400	LEU	0	-0.048	-0.033	43.112	0.002	0.002	0.000	0.000	0.000	0.000
184	A	401	HIS	0	0.024	0.020	38.356	0.002	0.002	0.000	0.000	0.000	0.000
185	A	402	ALA	0	0.045	0.034	39.680	0.002	0.002	0.000	0.000	0.000	0.000
186	A	403	LEU	0	-0.033	-0.030	40.648	0.002	0.002	0.000	0.000	0.000	0.000
187	A	404	ARG	1	0.956	0.990	39.922	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	405	ASN	0	-0.025	-0.022	37.905	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	406	ILE	0	-0.080	-0.032	40.456	0.003	0.003	0.000	0.000	0.000	0.000
190	A	407	LEU	0	-0.036	-0.027	42.209	0.002	0.002	0.000	0.000	0.000	0.000
191	A	408	LEU	0	-0.046	-0.018	40.936	0.000	0.000	0.000	0.000	0.000	0.000
192	A	409	GLU	-1	-0.910	-0.973	37.278	0.032	0.032	0.000	0.000	0.000	0.000
193	A	410	PRO	0	-0.035	0.019	41.181	0.002	0.002	0.000	0.000	0.000	0.000
194	A	411	VAL	0	-0.088	-0.051	39.250	0.003	0.003	0.000	0.000	0.000	0.000
195	A	412	ILE	0	-0.023	0.009	39.983	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	413	LEU	0	0.010	-0.008	33.734	0.004	0.004	0.000	0.000	0.000	0.000
197	A	414	PRO	0	0.009	0.015	35.778	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	415	GLY	0	0.090	0.031	34.744	0.006	0.006	0.000	0.000	0.000	0.000
199	A	416	GLY	0	0.017	-0.002	34.145	0.003	0.003	0.000	0.000	0.000	0.000
200	A	417	GLY	0	0.025	0.003	30.480	0.006	0.006	0.000	0.000	0.000	0.000
201	A	418	ALA	0	0.005	-0.001	30.701	0.011	0.011	0.000	0.000	0.000	0.000
202	A	419	ILE	0	0.006	0.001	31.013	0.007	0.007	0.000	0.000	0.000	0.000
203	A	420	GLU	-1	-0.773	-0.872	26.660	0.117	0.117	0.000	0.000	0.000	0.000
204	A	421	LEU	0	-0.004	-0.002	27.617	0.015	0.015	0.000	0.000	0.000	0.000
205	A	422	GLU	-1	-0.818	-0.897	29.164	0.137	0.137	0.000	0.000	0.000	0.000
206	A	423	LEU	0	-0.038	-0.024	27.477	0.007	0.007	0.000	0.000	0.000	0.000
207	A	424	ALA	0	0.024	0.013	25.122	0.010	0.010	0.000	0.000	0.000	0.000
208	A	425	MET	0	-0.065	-0.021	26.172	0.018	0.018	0.000	0.000	0.000	0.000
209	A	426	LYS	1	0.957	0.979	28.724	-0.123	-0.123	0.000	0.000	0.000	0.000
210	A	427	LEU	0	-0.017	-0.009	23.692	0.005	0.005	0.000	0.000	0.000	0.000
211	A	428	ARG	1	0.844	0.909	22.529	-0.272	-0.272	0.000	0.000	0.000	0.000
212	A	429	GLU	-1	-0.965	-0.970	25.139	0.171	0.171	0.000	0.000	0.000	0.000
213	A	430	TYR	0	-0.009	-0.022	24.850	0.000	0.000	0.000	0.000	0.000	0.000
214	A	431	ALA	0	0.013	0.012	21.899	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	432	ARG	1	0.922	0.956	23.732	-0.217	-0.217	0.000	0.000	0.000	0.000
216	A	433	SER	0	-0.087	-0.025	25.741	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	434	VAL	0	-0.048	-0.027	21.795	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	435	GLY	0	0.004	0.015	23.327	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	436	GLY	0	-0.025	-0.008	19.903	0.019	0.019	0.000	0.000	0.000	0.000
220	A	437	LYS	1	0.993	0.976	12.177	-0.638	-0.638	0.000	0.000	0.000	0.000
221	A	438	GLU	-1	-0.820	-0.907	16.167	0.271	0.271	0.000	0.000	0.000	0.000
222	A	439	GLN	0	-0.032	0.001	18.066	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	440	LEU	0	0.053	0.019	14.840	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	441	ALA	0	-0.004	0.003	14.941	0.014	0.014	0.000	0.000	0.000	0.000
225	A	442	ILE	0	-0.020	-0.007	15.931	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	443	GLU	-1	-0.876	-0.949	18.862	0.385	0.385	0.000	0.000	0.000	0.000
227	A	444	ALA	0	0.028	0.024	14.993	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	445	PHE	0	0.014	-0.008	16.945	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	446	ALA	0	-0.034	-0.018	18.981	-0.032	-0.032	0.000	0.000	0.000	0.000
230	A	447	ASP	-1	-0.852	-0.924	18.353	0.391	0.391	0.000	0.000	0.000	0.000
231	A	448	ALA	0	-0.036	-0.026	17.550	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	449	LEU	0	-0.039	-0.013	19.458	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	450	GLU	-1	-0.830	-0.916	23.002	0.225	0.225	0.000	0.000	0.000	0.000
234	A	451	GLU	-1	-0.840	-0.935	19.659	0.264	0.264	0.000	0.000	0.000	0.000
235	A	452	ILE	0	0.010	0.017	23.077	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	453	PRO	0	-0.024	-0.017	26.065	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	454	LEU	0	-0.017	0.018	23.313	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	455	ILE	0	0.070	0.041	23.378	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	456	LEU	0	-0.011	0.005	27.348	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	457	ALA	0	-0.006	0.013	30.126	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	458	GLU	-1	-0.932	-0.972	25.806	0.144	0.144	0.000	0.000	0.000	0.000
242	A	459	THR	0	-0.119	-0.078	30.410	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	460	ALA	0	-0.076	-0.048	32.806	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	461	GLY	0	-0.026	0.002	33.764	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	462	LEU	0	-0.080	-0.026	32.599	0.003	0.003	0.000	0.000	0.000	0.000
246	A	463	GLU	-1	-0.904	-0.963	30.588	0.157	0.157	0.000	0.000	0.000	0.000
247	A	464	ALA	0	0.076	0.027	26.861	0.005	0.005	0.000	0.000	0.000	0.000
248	A	465	ILE	0	0.030	0.009	23.855	0.000	0.000	0.000	0.000	0.000	0.000
249	A	466	SER	0	0.013	0.015	27.668	0.003	0.003	0.000	0.000	0.000	0.000
250	A	467	SER	0	0.074	0.026	31.200	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	468	LEU	0	-0.021	0.012	24.830	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	469	MET	0	-0.061	-0.036	26.111	0.005	0.005	0.000	0.000	0.000	0.000
253	A	470	ASP	-1	-0.826	-0.903	30.332	0.118	0.118	0.000	0.000	0.000	0.000
254	A	471	LEU	0	0.013	0.005	31.272	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	472	ARG	1	0.898	0.935	24.034	-0.263	-0.263	0.000	0.000	0.000	0.000
256	A	473	ALA	0	-0.020	-0.013	31.277	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	474	ARG	1	0.815	0.873	34.268	-0.111	-0.111	0.000	0.000	0.000	0.000
258	A	475	HIS	1	0.796	0.885	32.661	-0.134	-0.134	0.000	0.000	0.000	0.000
259	A	476	ALA	0	0.005	-0.002	33.547	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	477	LYS	1	0.829	0.926	34.950	-0.128	-0.128	0.000	0.000	0.000	0.000
261	A	478	GLY	0	0.045	0.040	38.239	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	479	LEU	0	-0.041	-0.027	39.103	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	480	SER	0	-0.051	0.014	37.036	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	481	ASN	0	-0.039	-0.044	36.035	0.007	0.007	0.000	0.000	0.000	0.000
265	A	482	THR	0	-0.012	-0.015	35.490	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	483	GLY	0	0.025	-0.013	34.897	0.006	0.006	0.000	0.000	0.000	0.000
267	A	484	VAL	0	-0.006	0.005	32.426	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	485	ASP	-1	-0.884	-0.961	35.604	0.059	0.059	0.000	0.000	0.000	0.000
269	A	486	VAL	0	0.030	0.009	34.404	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	487	ILE	0	-0.017	-0.010	37.127	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	488	GLY	0	-0.044	-0.013	40.471	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	489	GLY	0	-0.006	0.008	38.462	0.000	0.000	0.000	0.000	0.000	0.000
273	A	490	LYS	1	0.896	0.942	39.062	-0.063	-0.063	0.000	0.000	0.000	0.000
274	A	491	ILE	0	0.034	0.027	34.133	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	492	VAL	0	-0.069	-0.035	38.205	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	493	ASP	-1	-0.824	-0.896	39.387	0.093	0.093	0.000	0.000	0.000	0.000
277	A	494	ASP	-1	-0.795	-0.905	40.691	0.071	0.071	0.000	0.000	0.000	0.000
278	A	495	VAL	0	-0.013	0.007	37.433	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	496	TYR	0	0.025	0.000	40.053	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	497	ALA	0	-0.033	0.003	43.124	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	498	LEU	0	-0.082	-0.041	42.231	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	499	ASN	0	-0.076	-0.048	43.978	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	500	ILE	0	0.036	0.032	37.607	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	501	ILE	0	-0.030	-0.022	39.268	0.004	0.004	0.000	0.000	0.000	0.000
285	A	502	GLU	-1	-0.846	-0.934	32.970	0.072	0.072	0.000	0.000	0.000	0.000
286	A	503	PRO	0	0.047	0.022	36.704	0.002	0.002	0.000	0.000	0.000	0.000
287	A	504	ILE	0	0.052	0.019	34.623	0.002	0.002	0.000	0.000	0.000	0.000
288	A	505	ARG	1	0.924	0.980	34.079	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	506	VAL	0	0.015	0.012	32.230	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	507	LYS	1	0.839	0.908	29.195	-0.086	-0.086	0.000	0.000	0.000	0.000
291	A	508	SER	0	-0.002	-0.013	29.225	0.004	0.004	0.000	0.000	0.000	0.000
292	A	509	GLN	0	-0.016	-0.027	28.673	0.003	0.003	0.000	0.000	0.000	0.000
293	A	510	VAL	0	-0.031	0.002	25.935	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	511	LEU	0	-0.028	-0.016	24.757	0.005	0.005	0.000	0.000	0.000	0.000
295	A	512	LYS	1	0.852	0.936	23.758	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	513	SER	0	0.032	0.022	23.668	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	514	ALA	0	0.028	0.015	21.034	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	515	THR	0	-0.006	-0.022	19.411	0.015	0.015	0.000	0.000	0.000	0.000
299	A	516	GLU	-1	-0.956	-0.971	18.860	0.000	0.000	0.000	0.000	0.000	0.000
300	A	517	ALA	0	0.016	0.013	18.951	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	518	ALA	0	0.020	0.002	15.203	-0.030	-0.030	0.000	0.000	0.000	0.000
302	A	519	THR	0	-0.042	-0.044	14.144	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	520	ALA	0	-0.004	0.004	14.757	-0.035	-0.035	0.000	0.000	0.000	0.000
304	A	521	ILE	0	-0.030	-0.019	11.334	-0.073	-0.073	0.000	0.000	0.000	0.000
305	A	522	LEU	0	-0.015	-0.025	9.297	-0.081	-0.081	0.000	0.000	0.000	0.000
306	A	523	LYS	1	0.872	0.941	10.804	0.077	0.077	0.000	0.000	0.000	0.000
307	A	524	ILE	0	-0.045	-0.013	12.453	-0.038	-0.038	0.000	0.000	0.000	0.000
308	A	525	ASP	-1	-0.923	-0.959	9.910	-1.118	-1.118	0.000	0.000	0.000	0.000
309	A	526	ASP	-1	-0.862	-0.940	9.550	-1.629	-1.629	0.000	0.000	0.000	0.000
310	A	527	LEU	0	-0.076	-0.049	11.932	0.172	0.172	0.000	0.000	0.000	0.000
311	A	528	ILE	0	0.011	0.002	14.963	-0.033	-0.033	0.000	0.000	0.000	0.000
312	A	529	ALA	0	-0.031	-0.007	18.091	0.043	0.043	0.000	0.000	0.000	0.000
313	A	530	ALA	0	0.005	0.004	21.219	0.027	0.027	0.000	0.000	0.000	0.000

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