FMO DATABASE

FMODB ID: 7211K

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	OptHSide
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	-4237111.432967
FMO2-HF: Nuclear repulsion	4113056.182958
FMO2-HF: Total energy	-124055.250009
FMO2-MP2: Total energy	-124420.068818

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.
-74.233	-68.574	18.771	-12.226	-12.203	-0.036

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 : 0.050 / q_NPA : 0.023

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	0.007	-0.003	3.184	-3.252	-1.071	-0.001	-0.926	-1.253	0.005
4	A	6	GLU	-1	-0.789	-0.897	1.905	-42.178	-37.884	9.600	-7.270	-6.624	-0.089
5	A	7	ARG	1	0.942	0.961	1.852	-28.805	-29.621	9.172	-4.030	-4.326	0.048
6	A	8	ILE	0	-0.089	-0.037	6.167	0.389	0.389	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.039	0.019	7.708	0.238	0.238	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.041	0.035	7.824	0.295	0.295	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.865	0.931	9.711	-0.708	-0.708	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.033	-0.018	11.833	0.022	0.022	0.000	0.000	0.000	0.000
11	A	13	GLN	0	-0.009	-0.023	11.733	-0.196	-0.196	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.868	0.936	13.034	0.214	0.214	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.845	0.901	15.217	-0.194	-0.194	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.037	-0.017	17.018	0.008	0.008	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.041	-0.016	17.743	0.009	0.009	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.870	-0.928	17.851	0.025	0.025	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.022	0.014	21.257	0.036	0.036	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.025	0.001	23.229	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.068	0.019	25.895	0.008	0.008	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.925	-0.956	26.624	0.028	0.028	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.829	-0.907	22.062	0.180	0.180	0.000	0.000	0.000	0.000
22	A	24	GLN	0	-0.048	-0.034	21.978	0.005	0.005	0.000	0.000	0.000	0.000
23	A	25	TYR	0	0.020	0.009	22.156	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.872	-0.944	22.929	0.104	0.104	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.010	0.007	18.141	0.024	0.024	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.014	0.019	18.431	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	29	GLN	0	0.030	0.018	19.883	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.865	-0.913	15.648	0.441	0.441	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.017	-0.041	14.653	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.901	0.951	16.001	0.050	0.050	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.024	0.005	18.179	0.013	0.013	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.040	-0.032	11.615	0.070	0.070	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.031	0.015	13.616	0.026	0.026	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.021	0.012	14.623	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.909	0.954	14.737	-0.466	-0.466	0.000	0.000	0.000	0.000
36	A	38	TYR	0	0.033	0.010	8.424	0.291	0.291	0.000	0.000	0.000	0.000
37	A	39	SER	0	0.043	0.016	13.335	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.914	0.969	16.313	-0.147	-0.147	0.000	0.000	0.000	0.000
39	A	41	GLN	0	-0.067	-0.025	13.109	0.065	0.065	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.058	0.041	16.013	0.021	0.021	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.042	-0.018	8.449	-0.300	-0.300	0.000	0.000	0.000	0.000
42	A	44	TRP	0	0.099	0.016	12.377	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.024	0.019	10.362	-0.054	-0.054	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.009	0.009	8.214	-0.249	-0.249	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.002	0.003	9.367	-0.111	-0.111	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.028	0.008	12.743	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.830	-0.904	8.868	-2.484	-2.484	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.033	-0.020	9.003	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.001	0.000	11.555	0.070	0.070	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.030	0.013	14.267	0.063	0.063	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.032	-0.014	11.606	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.013	0.006	13.376	0.084	0.084	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.030	-0.009	15.773	0.098	0.098	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.010	-0.016	16.500	0.096	0.096	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.030	-0.020	15.990	0.007	0.007	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.005	0.019	18.522	0.074	0.074	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.028	-0.007	21.307	0.048	0.048	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.920	0.961	19.464	0.855	0.855	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.037	-0.017	21.291	0.029	0.029	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.013	0.007	23.913	0.047	0.047	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.019	0.000	24.315	0.053	0.053	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.006	0.000	25.423	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.056	0.029	27.275	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.044	0.012	23.823	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.054	0.015	22.103	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.025	0.007	22.686	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.918	-0.952	24.920	-0.213	-0.213	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.082	-0.057	18.038	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.014	0.023	20.420	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.011	-0.020	21.985	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.003	0.004	19.769	0.012	0.012	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.005	0.017	16.468	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.003	0.002	19.622	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.883	-0.938	22.626	-0.250	-0.250	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.051	-0.037	16.490	0.033	0.033	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.010	-0.012	16.847	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.767	0.852	20.536	0.294	0.294	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.063	-0.021	21.175	0.014	0.014	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.028	-0.008	18.296	0.026	0.026	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.009	0.006	20.097	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.116	-0.053	18.011	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.903	0.947	21.174	0.382	0.382	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.039	-0.005	22.457	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.804	-0.862	19.798	-0.818	-0.818	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.014	0.000	21.800	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.024	0.010	16.197	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.023	-0.042	18.069	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.820	0.879	19.329	0.579	0.579	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.027	0.009	20.161	0.026	0.026	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.844	0.920	12.272	1.703	1.703	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.011	0.004	18.662	0.044	0.044	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.011	-0.004	21.961	0.051	0.051	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.000	0.013	20.478	0.033	0.033	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.051	-0.036	19.976	0.021	0.021	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.004	-0.006	22.343	0.052	0.052	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.939	0.963	25.358	0.555	0.555	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.034	-0.007	21.122	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	PHE	0	-0.034	0.003	25.318	0.033	0.033	0.000	0.000	0.000	0.000
99	A	101	GLN	0	0.049	0.024	28.058	0.011	0.011	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.067	0.030	31.327	0.007	0.007	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.001	-0.008	34.231	0.009	0.009	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.880	-0.926	29.482	-0.219	-0.219	0.000	0.000	0.000	0.000
103	A	105	PRO	0	-0.010	-0.015	32.959	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.009	-0.001	27.920	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.758	0.853	29.476	0.294	0.294	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.975	0.989	30.541	0.197	0.197	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.930	0.960	28.337	0.216	0.216	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.005	0.000	23.300	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.030	0.013	28.256	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.885	0.943	30.401	0.217	0.217	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.798	-0.885	27.642	-0.229	-0.229	0.000	0.000	0.000	0.000
112	A	114	MET	0	0.030	0.037	25.363	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.013	0.000	27.331	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.853	-0.881	30.554	-0.234	-0.234	0.000	0.000	0.000	0.000
115	A	117	TRP	0	-0.010	-0.012	22.548	0.006	0.006	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.007	-0.028	27.788	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.878	0.955	28.618	0.241	0.241	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.826	0.896	30.072	0.230	0.230	0.000	0.000	0.000	0.000
119	A	121	PHE	0	-0.001	-0.006	25.600	0.014	0.014	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.058	0.024	27.024	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.901	-0.945	29.128	-0.339	-0.339	0.000	0.000	0.000	0.000
122	A	124	TYR	0	0.000	0.005	32.106	0.025	0.025	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.081	0.044	33.868	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.001	-0.002	35.818	0.008	0.008	0.000	0.000	0.000	0.000
125	A	127	GLY	0	-0.019	-0.012	32.608	0.002	0.002	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.747	-0.867	28.788	-0.468	-0.468	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.029	0.021	31.045	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.866	-0.937	26.969	-0.582	-0.582	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.004	-0.011	25.758	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	132	HIS	1	0.795	0.878	29.781	0.313	0.313	0.000	0.000	0.000	0.000
131	A	133	HIS	0	0.032	0.033	32.429	0.028	0.028	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.011	0.016	28.662	0.007	0.007	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.003	0.008	30.726	0.008	0.008	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.016	0.010	32.889	0.018	0.018	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.054	-0.048	33.592	0.007	0.007	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.008	0.001	30.178	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	TYR	0	-0.041	-0.023	34.652	0.013	0.013	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.003	-0.002	37.710	0.014	0.014	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.966	-0.981	34.272	-0.351	-0.351	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.804	-0.866	34.645	-0.289	-0.289	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.000	0.011	39.223	0.013	0.013	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.937	-0.963	39.810	-0.182	-0.182	0.000	0.000	0.000	0.000
143	A	145	PHE	0	0.036	-0.018	41.606	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.795	-0.886	43.803	-0.163	-0.163	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.035	-0.017	39.613	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.009	-0.008	39.192	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.752	-0.806	40.184	-0.188	-0.188	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.813	0.887	40.849	0.174	0.174	0.000	0.000	0.000	0.000
149	A	151	HIS	0	0.004	0.025	34.582	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.050	0.022	37.453	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.009	0.007	39.352	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.068	-0.031	37.558	0.004	0.004	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.024	0.023	35.699	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.004	0.001	32.679	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.793	0.860	35.277	0.387	0.387	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.735	-0.859	34.530	-0.362	-0.362	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.037	-0.040	36.719	0.004	0.004	0.000	0.000	0.000	0.000
158	A	160	PRO	0	-0.013	0.003	38.919	0.009	0.009	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.803	-0.876	41.539	-0.250	-0.250	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.004	0.000	37.776	0.007	0.007	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.011	0.008	41.222	0.008	0.008	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.017	0.008	43.438	0.010	0.010	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.854	0.896	43.417	0.246	0.246	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.037	0.029	43.212	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	GLH	0	-0.037	-0.070	45.290	0.011	0.011	0.000	0.000	0.000	0.000
166	A	168	TYR	0	-0.063	-0.067	48.529	0.009	0.009	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.809	-0.905	46.222	-0.181	-0.181	0.000	0.000	0.000	0.000
168	A	170	TRP	0	-0.057	-0.019	47.660	0.003	0.003	0.000	0.000	0.000	0.000
169	A	171	TYR	0	-0.042	-0.036	50.285	0.006	0.006	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.821	0.905	50.049	0.181	0.181	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.111	-0.046	48.936	0.006	0.006	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.822	-0.870	54.424	-0.120	-0.120	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.867	-0.923	57.197	-0.102	-0.102	0.000	0.000	0.000	0.000
174	A	176	SER	0	0.029	0.009	59.800	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	HIS	0	-0.035	-0.033	60.790	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	178	THR	0	0.025	0.002	58.065	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.026	0.016	56.727	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	180	PRO	0	-0.030	-0.036	56.073	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.023	0.010	56.343	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	182	TYR	0	-0.030	-0.028	51.386	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.073	-0.020	51.530	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.012	-0.005	51.875	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.849	0.889	48.385	0.157	0.157	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.006	0.006	47.448	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.041	-0.022	47.692	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.002	-0.008	49.841	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.032	0.019	46.603	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	TYR	0	-0.015	-0.021	41.206	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.015	0.005	46.690	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.030	0.021	48.711	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.055	-0.003	43.226	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.014	-0.003	44.799	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.002	0.002	41.638	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.102	0.034	45.689	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.918	0.969	41.044	0.259	0.259	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.004	0.006	43.170	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.064	0.035	45.042	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.047	-0.039	48.498	0.007	0.007	0.000	0.000	0.000	0.000
199	A	201	THR	0	-0.034	-0.014	43.877	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.035	0.019	46.346	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	TYR	0	0.021	-0.003	47.612	0.003	0.003	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.854	0.958	49.491	0.197	0.197	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.003	0.018	45.517	0.003	0.003	0.000	0.000	0.000	0.000
204	A	206	PHE	0	0.029	0.016	48.918	0.002	0.002	0.000	0.000	0.000	0.000
205	A	207	THR	0	-0.026	-0.034	50.980	0.005	0.005	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.042	-0.034	50.960	0.006	0.006	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.016	0.003	50.048	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.030	0.013	52.023	0.004	0.004	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.024	-0.022	55.494	0.005	0.005	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.895	-0.932	51.823	-0.163	-0.163	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.834	-0.878	53.799	-0.154	-0.154	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.063	-0.018	55.626	0.010	0.010	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.818	0.878	55.255	0.157	0.157	0.000	0.000	0.000	0.000
214	A	216	GLY	0	-0.015	0.002	60.801	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.038	-0.004	60.310	0.005	0.005	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.014	-0.014	63.303	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	VAL	0	0.009	-0.002	60.206	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	GLN	0	-0.033	-0.009	63.602	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	ASN	0	-0.005	-0.014	59.313	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.011	-0.002	61.324	0.005	0.005	0.000	0.000	0.000	0.000
221	A	223	GLY	0	-0.044	-0.008	58.235	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	SER	0	0.024	-0.002	56.175	0.004	0.004	0.000	0.000	0.000	0.000
223	A	225	GLN	0	0.011	-0.001	55.540	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	226	SER	0	-0.040	-0.007	52.297	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.020	-0.018	51.868	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.811	-0.891	51.731	-0.181	-0.181	0.000	0.000	0.000	0.000
227	A	229	LEU	0	0.033	0.016	55.358	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.894	0.928	53.285	0.172	0.172	0.000	0.000	0.000	0.000
229	A	231	ILE	0	-0.013	-0.008	59.688	0.001	0.001	0.000	0.000	0.000	0.000
230	A	232	PHE	0	0.090	0.021	58.011	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	233	PRO	0	-0.014	0.006	63.811	0.002	0.002	0.000	0.000	0.000	0.000
232	A	234	SER	0	0.012	0.009	65.532	0.002	0.002	0.000	0.000	0.000	0.000
233	A	235	LEU	0	0.028	0.019	60.551	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	PRO	0	0.036	0.014	63.310	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	237	LEU	0	0.046	0.017	61.248	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	238	LEU	0	0.035	0.015	56.646	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	239	ASN	0	-0.017	-0.006	59.691	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	240	PHE	0	0.011	0.010	59.480	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.037	0.017	55.332	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	242	SER	0	-0.005	0.008	57.520	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	243	MET	0	0.016	0.004	58.597	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.001	0.025	56.966	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	LEU	0	-0.009	-0.016	52.429	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.020	-0.008	56.092	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	247	SER	0	-0.059	-0.049	58.528	0.001	0.001	0.000	0.000	0.000	0.000
246	A	248	VAL	0	-0.024	-0.004	53.383	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	GLN	0	-0.060	-0.023	55.487	0.001	0.001	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.939	0.971	56.495	0.118	0.118	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.088	0.064	58.827	0.004	0.004	0.000	0.000	0.000	0.000
250	A	252	SER	0	-0.035	-0.030	59.883	0.004	0.004	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.059	0.006	63.662	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.899	-0.946	64.637	-0.091	-0.091	0.000	0.000	0.000	0.000
253	A	255	LEU	0	0.009	0.010	62.991	0.002	0.002	0.000	0.000	0.000	0.000
254	A	256	PHE	0	0.015	0.014	59.529	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.888	0.937	63.873	0.093	0.093	0.000	0.000	0.000	0.000
256	A	258	GLN	0	0.010	0.006	67.183	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	LEU	0	-0.036	-0.002	61.950	0.002	0.002	0.000	0.000	0.000	0.000
258	A	260	LYS	1	0.986	0.977	63.047	0.102	0.102	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.025	0.007	66.384	0.002	0.002	0.000	0.000	0.000	0.000
260	A	262	LYS	1	0.903	0.949	68.213	0.101	0.101	0.000	0.000	0.000	0.000
261	A	263	TYR	0	0.002	-0.012	65.666	0.001	0.001	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.885	-0.919	67.375	-0.083	-0.083	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.024	0.008	68.822	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	ASN	0	-0.015	-0.017	66.160	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.021	-0.020	62.462	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	268	ASN	0	-0.034	-0.022	64.803	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	269	GLU	-1	-0.910	-0.953	66.510	-0.091	-0.091	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.061	-0.022	60.342	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	ASN	0	-0.044	-0.034	62.033	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.075	0.046	61.972	0.000	0.000	0.000	0.000	0.000	0.000
271	A	273	ILE	0	-0.045	-0.008	57.021	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	274	TRP	0	-0.002	-0.019	56.408	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	275	ASP	-1	-0.867	-0.931	58.031	-0.103	-0.103	0.000	0.000	0.000	0.000
274	A	276	THR	0	0.006	-0.005	54.895	0.000	0.000	0.000	0.000	0.000	0.000
275	A	277	ALA	0	0.003	0.000	53.954	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	278	LEU	0	0.001	-0.012	55.026	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.845	-0.904	58.088	-0.104	-0.104	0.000	0.000	0.000	0.000
278	A	280	LEU	0	-0.008	-0.002	52.039	0.000	0.000	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.004	0.006	53.317	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	282	ALA	0	-0.014	-0.013	55.609	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	283	GLU	-1	-0.849	-0.931	56.193	-0.112	-0.112	0.000	0.000	0.000	0.000
282	A	284	MET	0	-0.106	-0.048	49.391	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	TYR	0	-0.064	-0.059	50.202	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	286	PHE	0	-0.047	-0.028	56.195	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	GLY	0	0.006	0.023	58.725	0.004	0.004	0.000	0.000	0.000	0.000
286	A	288	ILE	0	-0.101	-0.051	60.214	0.005	0.005	0.000	0.000	0.000	0.000
287	A	289	GLN	0	0.003	0.000	60.352	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	290	ARG	1	0.854	0.918	55.498	0.114	0.114	0.000	0.000	0.000	0.000
289	A	291	PRO	0	-0.018	-0.004	61.078	0.003	0.003	0.000	0.000	0.000	0.000
290	A	292	ARG	1	0.955	0.974	62.660	0.071	0.071	0.000	0.000	0.000	0.000
291	A	293	GLN	0	0.010	0.008	58.471	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	SER	0	-0.015	-0.001	62.993	0.003	0.003	0.000	0.000	0.000	0.000
293	A	295	ASN	0	0.038	0.012	64.494	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	PRO	0	0.096	0.043	66.469	0.003	0.003	0.000	0.000	0.000	0.000
295	A	297	LEU	0	0.021	0.017	67.141	0.002	0.002	0.000	0.000	0.000	0.000
296	A	298	LEU	0	-0.002	-0.015	67.191	0.002	0.002	0.000	0.000	0.000	0.000
297	A	299	ASP	-1	-0.937	-0.964	70.375	-0.065	-0.065	0.000	0.000	0.000	0.000
298	A	300	MET	0	-0.020	-0.017	72.768	0.002	0.002	0.000	0.000	0.000	0.000
299	A	301	MET	0	-0.043	-0.030	69.946	0.002	0.002	0.000	0.000	0.000	0.000
300	A	302	GLY	0	-0.001	-0.005	74.103	0.002	0.002	0.000	0.000	0.000	0.000
301	A	303	SER	0	-0.062	-0.017	75.687	0.001	0.001	0.000	0.000	0.000	0.000
302	A	304	LEU	0	-0.008	-0.005	78.285	0.001	0.001	0.000	0.000	0.000	0.000
303	A	305	PHE	0	-0.031	0.001	78.069	0.002	0.002	0.000	0.000	0.000	0.000
304	A	306	GLY	0	-0.032	-0.008	79.740	0.001	0.001	0.000	0.000	0.000	0.000
305	A	308	GLY	0	0.047	0.019	87.975	0.000	0.000	0.000	0.000	0.000	0.000
306	A	309	GLY	0	0.023	-0.009	85.803	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.066	0.035	86.049	0.000	0.000	0.000	0.000	0.000	0.000
308	A	310	GLY	0	-0.002	-0.001	81.794	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.058	0.039	81.474	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	312	PRO	0	0.047	0.034	79.006	0.000	0.000	0.000	0.000	0.000	0.000
311	A	313	SER	0	-0.011	0.006	77.972	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.909	0.952	78.984	0.049	0.049	0.000	0.000	0.000	0.000
313	A	315	ALA	0	-0.006	0.006	77.590	0.001	0.001	0.000	0.000	0.000	0.000
314	A	316	ALA	0	0.030	-0.006	79.668	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	317	LEU	0	-0.016	0.021	74.886	0.000	0.000	0.000	0.000	0.000	0.000
316	A	318	ARG	1	0.834	0.887	77.248	0.056	0.056	0.000	0.000	0.000	0.000
317	A	319	ARG	1	0.961	0.974	75.628	0.071	0.071	0.000	0.000	0.000	0.000
318	A	320	ILE	0	0.019	0.010	80.729	0.001	0.001	0.000	0.000	0.000	0.000
319	A	321	ASP	-1	-0.925	-0.950	83.361	-0.061	-0.061	0.000	0.000	0.000	0.000
320	A	322	THR	0	-0.030	-0.023	85.519	0.001	0.001	0.000	0.000	0.000	0.000
321	A	323	PRO	0	-0.004	0.006	87.768	0.000	0.000	0.000	0.000	0.000	0.000

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