FMO DATABASE

FMODB ID: MVQQZ

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	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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4232739.228153
FMO2-HF: Nuclear repulsion	4108685.760291
FMO2-HF: Total energy	-124053.467862
FMO2-MP2: Total energy	-124418.256855

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.
-37.441	-30.837	3.515	-3.99	-6.13	0.022

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 : 0.100 / q_NPA : 0.034

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	0.018	0.008	3.321	-2.870	-0.697	-0.001	-0.926	-1.247	0.003
4	A	6	GLU	-1	-0.861	-0.930	2.788	-12.484	-10.308	0.317	-0.882	-1.611	-0.006
5	A	7	ARG	1	0.954	0.977	2.311	-20.495	-18.240	3.199	-2.182	-3.272	0.025
6	A	8	ILE	0	-0.094	-0.040	6.180	0.169	0.169	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.059	0.028	7.616	0.131	0.131	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.040	0.034	8.366	0.135	0.135	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.922	0.962	9.415	-1.408	-1.408	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.022	-0.015	12.120	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	13	GLN	0	0.003	-0.012	11.977	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.924	0.981	14.153	-0.278	-0.278	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.909	0.925	16.033	-0.412	-0.412	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.024	-0.009	17.033	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.047	-0.024	18.554	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.940	-0.977	18.988	0.304	0.304	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.026	0.012	21.997	0.009	0.009	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.023	0.000	23.781	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.053	0.012	26.016	0.012	0.012	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.922	-0.953	26.681	0.110	0.110	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.873	-0.945	23.229	0.246	0.246	0.000	0.000	0.000	0.000
22	A	24	GLN	0	-0.087	-0.043	22.035	0.005	0.005	0.000	0.000	0.000	0.000
23	A	25	TYR	0	0.014	0.006	22.224	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.868	-0.936	22.992	0.193	0.193	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.030	-0.005	18.156	0.025	0.025	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.015	0.020	18.511	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	29	GLN	0	0.038	0.021	19.977	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.881	-0.915	16.013	0.529	0.529	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.017	-0.040	14.759	0.007	0.007	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.896	0.950	16.101	-0.056	-0.056	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.022	0.003	18.303	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.037	-0.026	11.790	0.039	0.039	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.034	0.018	13.712	0.006	0.006	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.027	0.008	14.722	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.917	0.953	14.968	-0.458	-0.458	0.000	0.000	0.000	0.000
36	A	38	TYR	0	0.010	0.001	8.398	0.182	0.182	0.000	0.000	0.000	0.000
37	A	39	SER	0	0.030	0.016	13.436	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.898	0.957	16.399	-0.161	-0.161	0.000	0.000	0.000	0.000
39	A	41	GLN	0	-0.068	-0.028	13.636	0.048	0.048	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.053	0.038	16.089	0.002	0.002	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.037	-0.017	8.431	-0.257	-0.257	0.000	0.000	0.000	0.000
42	A	44	TRP	0	0.101	0.018	12.445	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.018	0.013	10.364	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.012	0.017	8.259	-0.156	-0.156	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.013	-0.005	9.428	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.022	0.009	12.815	0.012	0.012	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.892	-0.938	8.533	-1.974	-1.974	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.050	-0.034	9.200	0.051	0.051	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.002	-0.003	11.618	0.075	0.075	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.022	0.012	14.352	0.055	0.055	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.031	-0.021	11.638	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.004	-0.011	13.452	0.073	0.073	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.022	-0.002	15.859	0.063	0.063	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.039	0.004	17.436	0.040	0.040	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.039	-0.015	16.137	0.020	0.020	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.006	0.007	18.583	0.046	0.046	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.028	-0.004	21.376	0.028	0.028	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.924	0.962	19.427	0.481	0.481	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.041	-0.011	21.427	0.024	0.024	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.017	0.006	24.086	0.031	0.031	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.015	0.005	24.369	0.027	0.027	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.009	-0.002	25.502	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.064	0.033	27.325	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.037	0.008	23.736	0.004	0.004	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.043	0.013	22.157	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.017	0.000	22.736	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.912	-0.952	25.014	-0.103	-0.103	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.067	-0.047	18.420	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.009	0.018	20.477	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	72	VAL	0	0.005	-0.014	22.029	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.003	0.006	19.750	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.009	0.008	16.605	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.001	0.000	19.669	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.890	-0.948	22.665	-0.172	-0.172	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.025	-0.020	16.531	0.018	0.018	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.009	-0.018	16.865	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.789	0.882	20.568	0.199	0.199	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.075	-0.026	21.222	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.027	-0.008	18.322	0.015	0.015	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.010	0.006	20.137	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.096	-0.043	18.110	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.934	0.964	21.183	0.341	0.341	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.036	0.000	22.445	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.822	-0.893	19.800	-0.690	-0.690	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.003	-0.003	21.745	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.029	0.012	16.099	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.031	-0.032	18.042	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.892	0.923	19.313	0.477	0.477	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.014	0.001	20.124	0.028	0.028	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.919	0.962	13.342	1.175	1.175	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.003	0.010	18.650	0.047	0.047	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.012	-0.004	21.962	0.045	0.045	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.005	0.007	20.461	0.029	0.029	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.029	-0.019	19.820	0.037	0.037	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.016	-0.009	22.352	0.041	0.041	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.947	0.964	25.357	0.402	0.402	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.038	-0.013	21.216	0.005	0.005	0.000	0.000	0.000	0.000
98	A	100	PHE	0	-0.025	0.010	25.404	0.029	0.029	0.000	0.000	0.000	0.000
99	A	101	GLN	0	0.040	0.016	28.139	0.005	0.005	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.047	0.019	31.401	0.003	0.003	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.002	-0.002	34.294	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.891	-0.940	29.566	-0.099	-0.099	0.000	0.000	0.000	0.000
103	A	105	PRO	0	-0.009	-0.010	32.996	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.012	0.005	27.985	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.797	0.881	29.359	0.183	0.183	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.969	0.986	30.574	0.108	0.108	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.902	0.940	29.573	0.123	0.123	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.016	0.008	23.349	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.034	0.016	28.284	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.949	0.977	30.423	0.139	0.139	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.844	-0.912	27.588	-0.162	-0.162	0.000	0.000	0.000	0.000
112	A	114	MET	0	0.035	0.037	25.577	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.006	-0.001	27.351	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.867	-0.905	30.566	-0.179	-0.179	0.000	0.000	0.000	0.000
115	A	117	TRP	0	0.001	-0.006	22.589	0.005	0.005	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.022	-0.037	27.789	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.880	0.954	28.621	0.180	0.180	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.828	0.903	30.203	0.170	0.170	0.000	0.000	0.000	0.000
119	A	121	PHE	0	0.007	0.003	25.665	0.008	0.008	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.044	0.018	27.020	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.918	-0.955	29.118	-0.293	-0.293	0.000	0.000	0.000	0.000
122	A	124	TYR	0	-0.003	0.000	32.031	0.022	0.022	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.082	0.044	33.861	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.013	-0.005	35.816	0.008	0.008	0.000	0.000	0.000	0.000
125	A	127	GLY	0	-0.019	-0.020	32.606	0.005	0.005	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.741	-0.872	28.588	-0.369	-0.369	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.028	0.023	31.029	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.933	-0.971	27.203	-0.438	-0.438	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.008	-0.012	25.711	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	HIS	1	0.794	0.874	29.764	0.238	0.238	0.000	0.000	0.000	0.000
131	A	133	HIS	0	0.048	0.042	32.491	0.021	0.021	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.006	0.006	28.652	0.008	0.008	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.000	0.007	30.760	0.009	0.009	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.008	0.005	32.881	0.015	0.015	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.056	-0.045	33.610	0.007	0.007	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.018	0.006	30.014	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	TYR	0	-0.051	-0.027	34.641	0.011	0.011	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.005	-0.002	37.706	0.011	0.011	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.960	-0.977	34.504	-0.231	-0.231	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.815	-0.882	34.719	-0.181	-0.181	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.004	0.012	39.265	0.010	0.010	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.943	-0.966	39.670	-0.115	-0.115	0.000	0.000	0.000	0.000
143	A	145	PHE	0	0.039	-0.017	41.605	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.895	-0.945	43.798	-0.110	-0.110	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.055	-0.028	39.629	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.009	-0.009	39.189	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.745	-0.809	40.173	-0.136	-0.136	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.932	0.960	40.815	0.120	0.120	0.000	0.000	0.000	0.000
149	A	151	HIS	0	-0.006	0.027	34.886	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.059	0.026	37.477	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.014	0.002	39.332	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.071	-0.035	37.465	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.026	0.022	35.674	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	156	THR	0	0.008	0.009	32.602	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.930	0.942	34.839	0.313	0.313	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.884	-0.949	34.458	-0.286	-0.286	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.044	-0.038	36.682	0.005	0.005	0.000	0.000	0.000	0.000
158	A	160	PRO	0	-0.024	-0.002	38.881	0.008	0.008	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.810	-0.881	41.545	-0.189	-0.189	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.007	-0.002	37.707	0.007	0.007	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.016	0.009	41.185	0.008	0.008	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.014	0.006	43.409	0.009	0.009	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.859	0.903	43.401	0.181	0.181	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.024	0.032	43.187	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	GLH	0	-0.039	-0.086	45.265	0.009	0.009	0.000	0.000	0.000	0.000
166	A	168	TYR	0	-0.061	-0.048	48.505	0.007	0.007	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.935	-0.978	46.073	-0.126	-0.126	0.000	0.000	0.000	0.000
168	A	170	TRP	0	-0.063	-0.033	48.153	0.003	0.003	0.000	0.000	0.000	0.000
169	A	171	TYR	0	-0.042	-0.023	50.268	0.005	0.005	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.907	0.965	51.297	0.118	0.118	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.075	-0.025	49.035	0.006	0.006	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.813	-0.848	54.428	-0.080	-0.080	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.936	-0.976	57.183	-0.069	-0.069	0.000	0.000	0.000	0.000
174	A	176	SER	0	0.016	0.000	59.780	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	HIS	0	0.025	0.003	60.763	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	178	THR	0	0.028	0.006	58.002	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.037	0.018	56.698	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	180	PRO	0	-0.031	-0.035	56.046	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.010	0.006	56.275	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	182	TYR	0	-0.023	-0.031	51.424	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.079	-0.022	51.506	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.012	-0.006	51.847	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.855	0.910	48.567	0.110	0.110	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.003	0.008	47.425	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.035	-0.019	47.663	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.008	-0.012	49.812	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.029	0.018	46.636	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	TYR	0	-0.008	-0.013	41.211	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.013	0.007	46.663	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.021	0.026	48.620	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.062	-0.004	43.277	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.009	0.000	44.774	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	195	ASN	0	-0.001	-0.002	41.588	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.093	0.028	45.654	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.933	0.976	41.586	0.204	0.204	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.016	-0.012	43.117	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.074	0.042	44.999	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	ASN	0	0.001	-0.012	48.459	0.007	0.007	0.000	0.000	0.000	0.000
199	A	201	THR	0	-0.059	-0.024	43.791	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.039	0.019	46.327	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	TYR	0	0.024	-0.011	47.571	0.003	0.003	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.894	0.970	47.969	0.159	0.159	0.000	0.000	0.000	0.000
203	A	205	ILE	0	0.000	0.008	45.471	0.003	0.003	0.000	0.000	0.000	0.000
204	A	206	PHE	0	0.035	0.019	48.869	0.003	0.003	0.000	0.000	0.000	0.000
205	A	207	THR	0	-0.027	-0.031	50.938	0.004	0.004	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.032	-0.021	51.022	0.005	0.005	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.010	0.007	50.116	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.040	0.013	52.162	0.004	0.004	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.038	-0.022	55.552	0.004	0.004	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-1.026	-1.021	52.150	-0.119	-0.119	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.801	-0.877	54.217	-0.105	-0.105	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.089	-0.036	56.024	0.008	0.008	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.955	0.967	56.846	0.109	0.109	0.000	0.000	0.000	0.000
214	A	216	GLY	0	-0.023	-0.002	61.260	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.031	0.002	60.415	0.003	0.003	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.008	-0.017	63.462	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	VAL	0	0.007	0.003	60.172	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	GLN	0	-0.039	-0.010	63.549	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	ASN	0	-0.015	-0.020	59.259	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.006	0.003	61.266	0.003	0.003	0.000	0.000	0.000	0.000
221	A	223	GLY	0	-0.034	-0.007	58.174	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	224	SER	0	-0.013	0.019	55.783	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	GLN	0	0.014	-0.027	55.468	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	226	SER	0	-0.028	-0.006	51.901	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.017	-0.020	51.749	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.880	-0.942	51.716	-0.140	-0.140	0.000	0.000	0.000	0.000
227	A	229	LEU	0	0.032	0.015	55.301	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.906	0.946	53.437	0.129	0.129	0.000	0.000	0.000	0.000
229	A	231	ILE	0	-0.001	0.008	59.635	0.001	0.001	0.000	0.000	0.000	0.000
230	A	232	PHE	0	0.087	0.018	58.114	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	PRO	0	-0.021	-0.003	63.766	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	SER	0	0.002	0.002	65.439	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	LEU	0	0.034	0.025	60.478	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	PRO	0	0.045	0.014	63.275	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	237	LEU	0	0.057	0.025	61.091	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	238	LEU	0	0.051	0.021	56.583	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	239	ASN	0	-0.019	-0.004	59.653	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	240	PHE	0	0.009	0.013	59.616	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.032	0.017	55.261	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	242	SER	0	-0.013	0.013	57.482	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	243	MET	0	0.003	-0.005	58.554	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.008	0.015	56.812	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	LEU	0	-0.006	-0.015	52.491	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.035	-0.018	56.047	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	247	SER	0	-0.040	-0.038	58.481	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	VAL	0	-0.018	-0.003	53.362	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	GLN	0	-0.017	0.005	55.427	0.001	0.001	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.936	0.965	56.448	0.096	0.096	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.086	0.062	58.755	0.003	0.003	0.000	0.000	0.000	0.000
250	A	252	SER	0	-0.047	-0.036	59.845	0.003	0.003	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.048	0.001	63.624	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.931	-0.960	64.606	-0.073	-0.073	0.000	0.000	0.000	0.000
253	A	255	LEU	0	-0.016	-0.004	62.608	0.002	0.002	0.000	0.000	0.000	0.000
254	A	256	PHE	0	0.023	0.021	59.770	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.932	0.957	63.843	0.075	0.075	0.000	0.000	0.000	0.000
256	A	258	GLN	0	0.027	0.015	67.156	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	LEU	0	-0.017	-0.003	62.091	0.002	0.002	0.000	0.000	0.000	0.000
258	A	260	LYS	1	0.965	0.971	63.165	0.077	0.077	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.021	0.011	66.360	0.002	0.002	0.000	0.000	0.000	0.000
260	A	262	LYS	1	0.932	0.963	68.312	0.076	0.076	0.000	0.000	0.000	0.000
261	A	263	TYR	0	-0.031	-0.025	65.865	0.001	0.001	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.916	-0.939	67.353	-0.062	-0.062	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.015	0.002	68.806	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	ASN	0	0.028	-0.008	66.187	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.021	-0.022	62.374	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	ASN	0	0.008	0.009	64.792	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	269	GLU	-1	-0.973	-0.977	66.504	-0.064	-0.064	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.075	-0.032	60.612	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	ASN	0	-0.032	-0.030	62.030	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.105	0.064	61.972	0.000	0.000	0.000	0.000	0.000	0.000
271	A	273	ILE	0	-0.044	-0.005	57.035	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	274	TRP	0	-0.016	-0.027	56.592	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	275	ASP	-1	-0.869	-0.924	58.022	-0.077	-0.077	0.000	0.000	0.000	0.000
274	A	276	THR	0	0.001	-0.014	54.540	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	277	ALA	0	0.005	0.002	53.937	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	278	LEU	0	-0.004	-0.014	55.016	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.943	-0.968	58.073	-0.078	-0.078	0.000	0.000	0.000	0.000
278	A	280	LEU	0	-0.004	-0.002	51.853	0.000	0.000	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.009	0.010	53.429	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	282	ALA	0	-0.016	-0.015	55.589	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	283	GLU	-1	-0.892	-0.954	55.639	-0.092	-0.092	0.000	0.000	0.000	0.000
282	A	284	MET	0	-0.100	-0.047	49.283	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	TYR	0	-0.061	-0.062	50.169	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	286	PHE	0	-0.051	-0.024	56.165	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	GLY	0	0.013	0.023	58.701	0.003	0.003	0.000	0.000	0.000	0.000
286	A	288	ILE	0	-0.112	-0.058	60.191	0.004	0.004	0.000	0.000	0.000	0.000
287	A	289	GLN	0	0.032	0.012	60.183	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	290	ARG	1	0.945	0.982	54.697	0.089	0.089	0.000	0.000	0.000	0.000
289	A	291	PRO	0	-0.015	0.001	61.073	0.002	0.002	0.000	0.000	0.000	0.000
290	A	292	ARG	1	0.954	0.971	62.663	0.056	0.056	0.000	0.000	0.000	0.000
291	A	293	GLN	0	0.010	0.007	58.643	0.001	0.001	0.000	0.000	0.000	0.000
292	A	294	SER	0	-0.006	0.005	63.004	0.002	0.002	0.000	0.000	0.000	0.000
293	A	295	ASN	0	0.065	0.029	64.398	0.001	0.001	0.000	0.000	0.000	0.000
294	A	296	PRO	0	0.089	0.041	66.449	0.002	0.002	0.000	0.000	0.000	0.000
295	A	297	LEU	0	0.021	0.010	67.380	0.002	0.002	0.000	0.000	0.000	0.000
296	A	298	LEU	0	-0.013	-0.017	67.172	0.002	0.002	0.000	0.000	0.000	0.000
297	A	299	ASP	-1	-0.945	-0.961	70.604	-0.049	-0.049	0.000	0.000	0.000	0.000
298	A	300	MET	0	-0.039	-0.033	72.789	0.001	0.001	0.000	0.000	0.000	0.000
299	A	301	MET	0	-0.023	-0.027	70.021	0.002	0.002	0.000	0.000	0.000	0.000
300	A	302	GLY	0	-0.007	-0.004	74.135	0.001	0.001	0.000	0.000	0.000	0.000
301	A	303	SER	0	-0.065	-0.021	75.715	0.001	0.001	0.000	0.000	0.000	0.000
302	A	304	LEU	0	-0.007	-0.002	78.310	0.001	0.001	0.000	0.000	0.000	0.000
303	A	305	PHE	0	-0.054	-0.013	78.077	0.001	0.001	0.000	0.000	0.000	0.000
304	A	306	GLY	0	-0.008	0.008	79.782	0.001	0.001	0.000	0.000	0.000	0.000
305	A	308	GLY	0	0.049	0.019	87.987	0.000	0.000	0.000	0.000	0.000	0.000
306	A	309	GLY	0	0.019	-0.011	85.808	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.066	0.036	86.051	0.000	0.000	0.000	0.000	0.000	0.000
308	A	310	GLY	0	-0.007	0.002	81.791	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.063	0.039	81.481	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	312	PRO	0	0.046	0.034	79.169	0.000	0.000	0.000	0.000	0.000	0.000
311	A	313	SER	0	-0.003	0.004	77.931	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.900	0.953	78.917	0.038	0.038	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.005	0.012	77.576	0.001	0.001	0.000	0.000	0.000	0.000
314	A	316	ALA	0	0.035	-0.004	79.663	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	317	LEU	0	-0.012	0.020	74.962	0.000	0.000	0.000	0.000	0.000	0.000
316	A	318	ARG	1	0.819	0.876	77.237	0.044	0.044	0.000	0.000	0.000	0.000
317	A	319	ARG	1	0.963	0.979	75.396	0.057	0.057	0.000	0.000	0.000	0.000
318	A	320	ILE	0	0.016	0.011	80.711	0.001	0.001	0.000	0.000	0.000	0.000
319	A	321	ASP	-1	-0.914	-0.948	83.271	-0.048	-0.048	0.000	0.000	0.000	0.000
320	A	322	THR	0	-0.054	-0.036	85.403	0.001	0.001	0.000	0.000	0.000	0.000
321	A	323	PRO	0	0.009	0.017	87.743	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)