FMO DATABASE

FMODB ID: 2JVVR

Calculation Name: 3LPZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LPZ

Chain ID: A

ChEMBL ID:

UniProt ID: G0S7T3

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4245300.572619
FMO2-HF: Nuclear repulsion	4121244.33322
FMO2-HF: Total energy	-124056.239399
FMO2-MP2: Total energy	-124420.916727

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:ASN)

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

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.
-82.859	-81.24	28.17	-15.455	-14.335	-0.043

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.022

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	ILE	0	0.017	0.002	3.272	-2.399	-0.571	0.003	-0.771	-1.061	0.003
4	A	6	GLU	-1	-0.781	-0.876	1.762	-46.062	-45.064	16.663	-9.749	-7.912	-0.106
5	A	7	ARG	1	0.927	0.948	1.779	-34.215	-35.422	11.504	-4.935	-5.362	0.060
6	A	8	ILE	0	-0.085	-0.036	5.530	0.269	0.269	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.031	0.018	7.504	0.229	0.229	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.034	0.018	7.134	0.323	0.323	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.836	0.913	9.029	-0.835	-0.835	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.039	-0.018	11.366	0.003	0.003	0.000	0.000	0.000	0.000
11	A	13	GLN	0	0.003	-0.018	11.236	-0.212	-0.212	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.853	0.923	12.264	0.228	0.228	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.819	0.881	14.641	-0.273	-0.273	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.036	-0.017	16.964	0.002	0.002	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.022	-0.007	17.069	0.002	0.002	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.859	-0.916	17.316	0.009	0.009	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.001	0.022	20.384	0.047	0.047	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.018	-0.018	22.448	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.073	0.019	25.272	0.018	0.018	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.925	-0.951	26.340	0.038	0.038	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.808	-0.881	20.900	0.215	0.215	0.000	0.000	0.000	0.000
22	A	24	GLN	0	-0.058	-0.041	21.491	0.017	0.017	0.000	0.000	0.000	0.000
23	A	25	TYR	0	0.019	0.012	21.988	-0.049	-0.049	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.879	-0.951	23.109	0.124	0.124	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.017	0.002	17.996	0.033	0.033	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.031	0.023	18.185	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	29	GLN	0	0.029	0.024	19.914	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.822	-0.888	15.841	0.557	0.557	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.004	-0.030	14.698	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.903	0.952	16.020	0.049	0.049	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.022	0.001	18.227	0.006	0.006	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.057	-0.043	11.705	0.092	0.092	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.028	0.016	13.731	0.006	0.006	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.017	0.006	14.765	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.906	0.954	14.714	-0.539	-0.539	0.000	0.000	0.000	0.000
36	A	38	TYR	0	0.025	0.007	8.288	0.293	0.293	0.000	0.000	0.000	0.000
37	A	39	SER	0	0.043	0.015	13.308	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.919	0.969	16.344	-0.152	-0.152	0.000	0.000	0.000	0.000
39	A	41	GLN	0	-0.056	-0.011	12.319	0.107	0.107	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.049	0.028	15.350	0.021	0.021	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.038	-0.013	8.000	-0.336	-0.336	0.000	0.000	0.000	0.000
42	A	44	TRP	0	0.089	0.013	11.996	-0.104	-0.104	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.029	0.030	10.064	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.025	0.015	7.943	-0.211	-0.211	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.002	0.001	9.265	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.024	0.009	12.830	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.838	-0.917	9.276	-2.580	-2.580	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.028	-0.011	9.118	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.010	-0.004	11.834	0.077	0.077	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.025	0.010	14.523	0.064	0.064	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.025	-0.011	11.524	-0.096	-0.096	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.001	0.005	13.404	0.095	0.095	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.040	-0.019	15.798	0.090	0.090	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.036	-0.002	16.574	0.099	0.099	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.025	-0.017	15.925	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.002	0.017	18.364	0.075	0.075	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.029	-0.001	21.355	0.048	0.048	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.900	0.949	19.089	0.956	0.956	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.015	-0.006	20.588	0.034	0.034	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.015	0.012	23.204	0.055	0.055	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.030	-0.013	24.154	0.056	0.056	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.010	-0.012	25.599	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.051	0.026	26.770	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.053	0.024	23.887	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.035	0.006	22.078	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.027	0.010	22.676	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.915	-0.956	24.620	-0.222	-0.222	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.052	-0.037	17.805	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.019	0.024	20.435	-0.056	-0.056	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.019	-0.020	22.307	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.006	0.008	19.852	0.006	0.006	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.007	0.019	16.686	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.009	0.007	19.722	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.873	-0.937	22.790	-0.265	-0.265	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.053	-0.042	16.574	0.043	0.043	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.015	-0.016	16.904	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.749	0.845	20.414	0.309	0.309	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.045	-0.021	21.023	0.023	0.023	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.023	-0.009	17.914	0.025	0.025	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.005	0.008	19.675	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.124	-0.057	17.894	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.893	0.934	21.102	0.402	0.402	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.051	-0.016	22.443	-0.063	-0.063	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.779	-0.851	19.553	-0.885	-0.885	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.025	-0.001	21.678	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.006	0.004	16.055	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.015	-0.041	17.968	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.817	0.882	19.434	0.604	0.604	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.038	0.021	20.199	0.029	0.029	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.840	0.912	12.312	1.860	1.860	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.014	0.004	18.690	0.045	0.045	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.017	-0.005	22.075	0.055	0.055	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.006	0.003	20.117	0.033	0.033	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.054	-0.029	20.006	0.015	0.015	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.018	-0.014	22.212	0.054	0.054	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.782	0.858	25.166	0.533	0.533	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.031	-0.004	20.878	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	100	PHE	0	-0.031	-0.003	25.279	0.036	0.036	0.000	0.000	0.000	0.000
99	A	101	GLN	0	0.070	0.034	27.877	0.014	0.014	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.059	0.024	31.159	0.012	0.012	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.034	0.017	33.883	0.009	0.009	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.874	-0.932	29.414	-0.230	-0.230	0.000	0.000	0.000	0.000
103	A	105	PRO	0	-0.002	-0.015	32.907	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.031	0.018	28.012	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.765	0.855	29.253	0.307	0.307	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.899	0.961	30.294	0.214	0.214	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.889	0.945	28.278	0.231	0.231	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.003	-0.008	23.559	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.051	0.023	28.384	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.876	0.943	30.516	0.232	0.232	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.794	-0.880	27.870	-0.240	-0.240	0.000	0.000	0.000	0.000
112	A	114	MET	0	0.013	0.029	25.760	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.012	0.004	27.486	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.839	-0.891	30.746	-0.244	-0.244	0.000	0.000	0.000	0.000
115	A	117	TRP	0	-0.002	-0.007	22.510	0.009	0.009	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.011	-0.024	28.034	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.880	0.954	28.856	0.250	0.250	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.828	0.904	30.095	0.251	0.251	0.000	0.000	0.000	0.000
119	A	121	PHE	0	0.007	-0.007	25.033	0.016	0.016	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.063	0.035	26.853	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.905	-0.936	29.058	-0.359	-0.359	0.000	0.000	0.000	0.000
122	A	124	TYR	0	0.020	0.007	31.977	0.022	0.022	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.059	0.034	33.842	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.010	0.001	35.871	0.010	0.010	0.000	0.000	0.000	0.000
125	A	127	GLY	0	-0.030	-0.010	32.643	0.004	0.004	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.737	-0.866	28.856	-0.495	-0.495	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.020	0.011	31.155	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.861	-0.931	26.837	-0.621	-0.621	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.008	-0.013	25.784	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	HIS	1	0.815	0.889	29.818	0.333	0.333	0.000	0.000	0.000	0.000
131	A	133	HIS	0	0.032	0.039	32.146	0.031	0.031	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.007	0.011	28.423	0.010	0.010	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.006	0.007	30.780	0.008	0.008	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.013	0.009	32.894	0.020	0.020	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.054	-0.044	33.181	0.005	0.005	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.010	0.003	30.043	0.007	0.007	0.000	0.000	0.000	0.000
137	A	139	TYR	0	-0.013	-0.008	34.389	0.012	0.012	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.020	-0.011	37.731	0.017	0.017	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.822	-0.895	33.223	-0.399	-0.399	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.794	-0.869	34.339	-0.307	-0.307	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.017	0.024	38.661	0.014	0.014	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.912	-0.940	39.607	-0.195	-0.195	0.000	0.000	0.000	0.000
143	A	145	PHE	0	0.043	-0.011	41.590	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.770	-0.866	43.542	-0.173	-0.173	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.032	0.000	39.373	0.002	0.002	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.017	-0.003	39.095	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.739	-0.816	40.174	-0.200	-0.200	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.772	0.860	41.115	0.185	0.185	0.000	0.000	0.000	0.000
149	A	151	HIS	0	-0.012	0.018	34.947	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.043	0.023	37.425	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.022	0.001	39.457	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.063	-0.026	37.847	0.007	0.007	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.020	0.014	35.782	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.013	-0.004	32.725	0.009	0.009	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.813	0.870	35.412	0.404	0.404	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.703	-0.843	34.821	-0.372	-0.372	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.021	-0.030	36.671	0.008	0.008	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.001	0.008	38.902	0.010	0.010	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.809	-0.876	41.486	-0.264	-0.264	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.017	-0.010	37.587	0.007	0.007	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.012	0.014	41.047	0.008	0.008	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.010	0.006	43.387	0.011	0.011	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.854	0.895	43.129	0.262	0.262	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.046	0.018	42.928	0.004	0.004	0.000	0.000	0.000	0.000
165	A	167	GLH	0	-0.036	-0.068	45.006	0.012	0.012	0.000	0.000	0.000	0.000
166	A	168	TYR	0	-0.060	-0.053	48.314	0.010	0.010	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.797	-0.903	46.070	-0.193	-0.193	0.000	0.000	0.000	0.000
168	A	170	TRP	0	-0.052	-0.005	47.313	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	TYR	0	-0.056	-0.048	50.026	0.006	0.006	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.789	0.885	49.861	0.193	0.193	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.100	-0.053	48.573	0.005	0.005	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.813	-0.865	54.113	-0.128	-0.128	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.873	-0.925	57.071	-0.108	-0.108	0.000	0.000	0.000	0.000
174	A	176	SER	0	0.014	0.010	59.676	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	HIS	0	-0.021	-0.021	60.648	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	178	THR	0	0.037	0.005	57.950	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.021	0.018	56.408	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	180	PRO	0	-0.028	-0.035	55.860	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.026	0.021	56.122	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	182	TYR	0	-0.013	-0.027	51.262	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.075	-0.017	51.304	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.019	-0.005	51.957	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.786	0.853	48.409	0.166	0.166	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.006	0.007	47.558	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.027	-0.016	47.694	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.004	-0.009	49.820	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.030	0.011	46.666	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	TYR	0	-0.015	-0.024	41.406	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.029	-0.002	46.696	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.030	0.023	48.767	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.053	-0.009	43.248	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	ALA	0	0.010	0.006	44.766	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.015	0.018	41.486	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.070	0.020	45.552	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.854	0.932	40.892	0.276	0.276	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.005	0.011	43.154	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.060	0.023	45.055	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.002	-0.006	48.506	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	THR	0	-0.007	-0.006	44.231	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.035	0.021	46.419	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	TYR	0	0.022	-0.004	47.749	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.795	0.924	50.109	0.206	0.206	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.012	0.017	45.552	0.003	0.003	0.000	0.000	0.000	0.000
204	A	206	PHE	0	0.021	0.014	48.912	0.003	0.003	0.000	0.000	0.000	0.000
205	A	207	THR	0	-0.035	-0.041	50.981	0.005	0.005	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.050	-0.040	50.669	0.006	0.006	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.025	-0.011	49.722	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.033	0.018	51.673	0.004	0.004	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.036	-0.023	55.250	0.005	0.005	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.865	-0.918	51.315	-0.176	-0.176	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.816	-0.880	53.256	-0.164	-0.164	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.039	-0.008	54.989	0.010	0.010	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.794	0.869	54.692	0.171	0.171	0.000	0.000	0.000	0.000
214	A	216	GLY	0	-0.004	0.010	60.118	0.003	0.003	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.041	-0.009	60.241	0.005	0.005	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.021	-0.018	63.332	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	VAL	0	0.006	0.003	59.898	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	GLN	0	-0.024	-0.012	63.156	0.003	0.003	0.000	0.000	0.000	0.000
219	A	221	ASN	0	-0.014	-0.028	59.252	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.025	-0.005	61.444	0.005	0.005	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.018	0.012	58.592	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	224	SER	0	-0.021	-0.008	56.610	0.005	0.005	0.000	0.000	0.000	0.000
223	A	225	GLN	0	0.065	0.026	55.312	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	226	SER	0	-0.056	-0.039	51.977	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.020	-0.015	51.624	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.755	-0.842	52.064	-0.191	-0.191	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.001	-0.007	55.427	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.901	0.955	53.240	0.185	0.185	0.000	0.000	0.000	0.000
229	A	231	ILE	0	-0.013	-0.007	59.304	0.001	0.001	0.000	0.000	0.000	0.000
230	A	232	PHE	0	0.090	0.023	57.743	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	233	PRO	0	-0.026	-0.002	63.607	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	SER	0	0.013	0.013	65.427	0.002	0.002	0.000	0.000	0.000	0.000
233	A	235	LEU	0	0.030	0.024	60.413	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	PRO	0	0.018	0.010	63.147	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	237	LEU	0	0.054	0.017	61.276	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	238	LEU	0	0.023	0.008	56.470	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	239	ASN	0	0.011	-0.001	59.681	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	240	PHE	0	0.008	0.008	59.394	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.033	0.017	55.192	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	242	SER	0	-0.010	-0.008	57.639	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	243	MET	0	0.015	0.007	58.981	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	244	LEU	0	0.000	0.025	56.750	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	LEU	0	-0.013	-0.012	52.724	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.008	0.000	56.287	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	247	SER	0	-0.045	-0.035	58.921	0.002	0.002	0.000	0.000	0.000	0.000
246	A	248	VAL	0	-0.005	-0.007	53.585	0.002	0.002	0.000	0.000	0.000	0.000
247	A	249	GLN	0	-0.061	-0.030	55.475	0.001	0.001	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.898	0.938	56.495	0.126	0.126	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.060	0.043	58.680	0.005	0.005	0.000	0.000	0.000	0.000
250	A	252	SER	0	-0.025	-0.001	59.719	0.004	0.004	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.054	0.012	63.581	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.851	-0.920	64.722	-0.096	-0.096	0.000	0.000	0.000	0.000
253	A	255	LEU	0	0.005	0.013	63.268	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	PHE	0	0.032	0.021	59.479	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.848	0.907	64.004	0.098	0.098	0.000	0.000	0.000	0.000
256	A	258	GLN	0	0.007	0.004	67.479	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	259	LEU	0	-0.044	-0.010	61.787	0.002	0.002	0.000	0.000	0.000	0.000
258	A	260	LYS	1	0.905	0.942	63.033	0.107	0.107	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.010	0.016	66.246	0.002	0.002	0.000	0.000	0.000	0.000
260	A	262	LYS	1	0.900	0.940	68.104	0.108	0.108	0.000	0.000	0.000	0.000
261	A	263	TYR	0	0.036	0.008	65.579	0.001	0.001	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.883	-0.918	67.474	-0.089	-0.089	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.026	0.010	68.609	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	ASN	0	-0.022	-0.029	66.141	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.050	-0.025	62.532	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	268	ASN	0	-0.054	-0.039	65.042	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	269	GLU	-1	-0.882	-0.934	66.905	-0.097	-0.097	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.024	-0.002	60.344	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	ASN	0	-0.045	-0.030	62.217	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.062	0.043	62.365	0.001	0.001	0.000	0.000	0.000	0.000
271	A	273	ILE	0	-0.053	-0.020	57.590	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	274	TRP	0	0.014	-0.008	56.689	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	275	ASP	-1	-0.847	-0.928	57.785	-0.112	-0.112	0.000	0.000	0.000	0.000
274	A	276	THR	0	0.009	-0.006	55.170	0.000	0.000	0.000	0.000	0.000	0.000
275	A	277	ALA	0	-0.015	-0.005	53.998	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	278	LEU	0	-0.018	-0.017	55.174	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.807	-0.878	58.122	-0.110	-0.110	0.000	0.000	0.000	0.000
278	A	280	LEU	0	0.004	0.006	52.158	0.001	0.001	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.000	0.001	53.545	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	282	ALA	0	0.000	-0.006	55.741	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	283	GLU	-1	-0.850	-0.929	56.554	-0.116	-0.116	0.000	0.000	0.000	0.000
282	A	284	MET	0	-0.090	-0.045	49.488	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	TYR	0	-0.071	-0.055	50.214	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	286	PHE	0	-0.056	-0.027	56.271	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	GLY	0	0.023	0.025	59.002	0.005	0.005	0.000	0.000	0.000	0.000
286	A	288	ILE	0	-0.099	-0.050	60.560	0.006	0.006	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.026	-0.015	59.145	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	290	ARG	1	0.849	0.906	55.711	0.119	0.119	0.000	0.000	0.000	0.000
289	A	291	PRO	0	-0.017	-0.010	61.332	0.003	0.003	0.000	0.000	0.000	0.000
290	A	292	ARG	1	0.917	0.962	62.773	0.074	0.074	0.000	0.000	0.000	0.000
291	A	293	GLN	0	0.014	0.016	58.980	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	SER	0	-0.041	-0.028	63.353	0.003	0.003	0.000	0.000	0.000	0.000
293	A	295	ASN	0	0.021	-0.002	64.443	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	PRO	0	0.076	0.030	66.808	0.003	0.003	0.000	0.000	0.000	0.000
295	A	297	LEU	0	0.030	0.029	67.083	0.003	0.003	0.000	0.000	0.000	0.000
296	A	298	LEU	0	0.012	-0.003	66.939	0.002	0.002	0.000	0.000	0.000	0.000
297	A	299	ASP	-1	-0.868	-0.929	69.858	-0.070	-0.070	0.000	0.000	0.000	0.000
298	A	300	MET	0	-0.011	-0.002	72.500	0.002	0.002	0.000	0.000	0.000	0.000
299	A	301	MET	0	-0.022	-0.020	70.297	0.003	0.003	0.000	0.000	0.000	0.000
300	A	302	GLY	0	0.009	0.002	74.283	0.002	0.002	0.000	0.000	0.000	0.000
301	A	303	SER	0	-0.044	-0.024	75.759	0.001	0.001	0.000	0.000	0.000	0.000
302	A	304	LEU	0	-0.039	-0.008	78.198	0.001	0.001	0.000	0.000	0.000	0.000
303	A	305	PHE	0	-0.025	0.005	78.077	0.002	0.002	0.000	0.000	0.000	0.000
304	A	306	GLY	0	-0.062	-0.032	79.680	0.002	0.002	0.000	0.000	0.000	0.000
305	A	308	GLY	0	0.061	0.023	87.166	0.000	0.000	0.000	0.000	0.000	0.000
306	A	309	GLY	0	0.026	-0.003	86.272	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.065	0.042	86.190	0.000	0.000	0.000	0.000	0.000	0.000
308	A	310	GLY	0	0.037	0.006	82.249	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.010	0.011	81.569	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	312	PRO	0	0.058	0.038	78.599	0.000	0.000	0.000	0.000	0.000	0.000
311	A	313	SER	0	-0.012	0.008	78.099	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.904	0.949	79.149	0.052	0.052	0.000	0.000	0.000	0.000
313	A	315	ALA	0	-0.012	-0.005	77.503	0.001	0.001	0.000	0.000	0.000	0.000
314	A	316	ALA	0	0.033	0.002	79.505	0.000	0.000	0.000	0.000	0.000	0.000
315	A	317	LEU	0	-0.023	0.009	74.848	0.000	0.000	0.000	0.000	0.000	0.000
316	A	318	ARG	1	0.837	0.902	77.357	0.058	0.058	0.000	0.000	0.000	0.000
317	A	319	ARG	1	0.954	0.977	75.971	0.074	0.074	0.000	0.000	0.000	0.000
318	A	320	ILE	0	0.009	0.008	80.847	0.001	0.001	0.000	0.000	0.000	0.000
319	A	321	ASP	-1	-0.911	-0.952	82.909	-0.065	-0.065	0.000	0.000	0.000	0.000
320	A	322	THR	0	-0.032	-0.023	85.260	0.001	0.001	0.000	0.000	0.000	0.000
321	A	323	PRO	0	-0.003	0.008	87.894	-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:ASN)