FMO DATABASE

FMODB ID: 9GZ52

Calculation Name: 3LZC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LZC

Chain ID: A

ChEMBL ID:

UniProt ID: O58832

Base Structure: X-ray

Registration Date: 2023-06-19

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	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5309703.592334
FMO2-HF: Nuclear repulsion	5176672.772577
FMO2-HF: Total energy	-133030.819756
FMO2-MP2: Total energy	-133424.676594

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:1:MET)

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

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.
-17.501	-12.344	1.48	-2.892	-3.748	-0.035

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.030

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	3	HIS	0	-0.091	-0.061	3.165	-0.585	1.298	0.092	-0.564	-1.411	-0.001
4	A	4	GLU	-1	-0.917	-0.956	2.328	-14.911	-11.928	1.390	-2.283	-2.091	-0.034
5	A	5	ILE	0	0.003	0.000	5.561	-0.729	-0.729	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.089	0.056	4.713	0.081	0.176	-0.001	-0.008	-0.087	0.000
7	A	7	LYS	1	0.906	0.953	6.313	1.931	1.931	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.048	0.015	8.066	0.305	0.305	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.943	-0.966	4.165	-4.294	-4.098	-0.001	-0.037	-0.159	0.000
10	A	10	ILE	0	0.011	0.001	8.726	0.402	0.402	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.014	0.012	11.253	0.217	0.217	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.929	0.963	9.956	1.435	1.435	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.891	-0.967	12.031	-0.604	-0.604	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.005	0.013	14.571	0.121	0.121	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.951	0.973	16.650	0.670	0.670	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.853	0.938	13.722	0.681	0.681	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.057	-0.025	18.787	0.056	0.056	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.012	0.007	20.918	0.043	0.043	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.056	-0.023	20.327	0.030	0.030	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.905	0.946	21.744	0.329	0.329	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.803	0.890	23.975	0.271	0.271	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.003	0.003	18.859	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.021	0.018	22.069	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.018	0.008	16.924	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.028	0.009	19.798	0.030	0.030	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.035	0.010	18.261	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.007	0.004	17.599	0.050	0.050	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.839	-0.925	19.865	-0.145	-0.145	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.038	-0.024	18.367	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	0.010	13.146	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.830	0.925	16.731	0.218	0.218	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.994	0.985	17.489	0.275	0.275	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.847	-0.925	12.499	-0.552	-0.552	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.037	-0.031	14.653	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.904	-0.952	16.820	-0.471	-0.471	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.869	-0.917	13.093	-0.808	-0.808	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.072	-0.043	12.165	-0.089	-0.089	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.006	-0.007	14.548	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.089	0.049	18.261	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.024	0.007	12.894	-0.059	-0.059	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.040	-0.039	14.571	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.854	-0.928	17.490	-0.359	-0.359	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.964	-0.972	17.877	-0.566	-0.566	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.122	-0.059	16.664	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.094	-0.054	19.791	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.038	-0.018	18.161	0.024	0.024	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.861	-0.915	21.916	-0.295	-0.295	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.007	-0.004	19.610	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.006	0.012	22.711	0.031	0.031	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.040	0.011	20.181	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.016	-0.026	22.949	0.023	0.023	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.030	0.010	24.365	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.933	-0.958	27.040	-0.149	-0.149	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.008	0.005	24.124	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.001	-0.003	21.347	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.026	-0.043	23.030	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.020	-0.023	20.953	0.030	0.030	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.047	0.034	18.726	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.090	-0.038	20.842	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.885	-0.957	23.785	-0.136	-0.136	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.013	0.026	22.386	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.043	0.030	23.687	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.723	-0.855	24.423	-0.197	-0.197	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.903	0.947	26.011	0.133	0.133	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.865	-0.938	28.155	-0.181	-0.181	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.016	0.009	25.163	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.938	0.966	27.126	0.177	0.177	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.062	-0.032	29.788	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.009	0.005	28.523	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.012	0.001	30.308	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.078	-0.009	24.616	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.801	-0.884	23.644	-0.311	-0.311	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.044	-0.037	20.101	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.043	-0.012	20.427	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.029	0.013	14.828	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.036	-0.020	16.638	0.074	0.074	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.040	0.014	12.861	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.015	0.009	13.705	0.106	0.106	0.000	0.000	0.000	0.000
79	A	79	HIS	1	0.776	0.880	14.859	0.348	0.348	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.048	0.012	13.307	-0.071	-0.071	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.004	0.009	14.859	0.030	0.030	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.005	0.025	17.423	0.055	0.055	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.975	0.976	20.777	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.034	-0.013	23.431	0.010	0.010	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.014	0.008	24.663	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.021	-0.007	21.401	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.977	-1.017	25.757	-0.147	-0.147	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.010	0.020	23.435	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.012	0.007	20.951	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.028	-0.009	18.138	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.037	0.022	12.995	0.032	0.032	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.057	-0.032	14.043	0.028	0.028	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.040	0.012	9.590	-0.091	-0.091	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.027	-0.005	9.382	0.032	0.032	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.029	0.025	9.601	-0.223	-0.223	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.006	-0.006	6.945	0.328	0.328	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.003	0.009	9.898	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.974	0.961	6.182	-1.308	-1.308	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.040	-0.002	10.902	0.164	0.164	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.014	-0.005	13.771	0.102	0.102	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.039	-0.004	14.645	-0.121	-0.121	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.024	0.011	17.152	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.844	-0.915	17.948	0.635	0.635	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.006	-0.002	20.790	-0.053	-0.053	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.048	-0.017	20.633	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.936	0.959	21.703	-0.536	-0.536	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.965	-0.976	25.218	0.234	0.234	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.031	-0.017	26.493	-0.044	-0.044	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.040	0.026	26.767	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.001	-0.007	29.125	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.804	-0.920	31.186	0.160	0.160	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.004	-0.005	25.911	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.989	0.997	30.182	-0.239	-0.239	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.823	0.936	32.706	-0.169	-0.169	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.019	-0.008	29.488	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.011	0.015	33.434	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.930	0.957	32.396	-0.180	-0.180	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.895	0.949	29.951	-0.180	-0.180	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.005	-0.001	26.292	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.021	0.002	26.400	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.013	0.021	21.072	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.049	-0.029	21.623	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.026	-0.007	16.706	0.020	0.020	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.011	-0.005	18.333	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.034	-0.007	14.438	0.058	0.058	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.009	0.020	12.923	0.049	0.049	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.065	0.027	12.797	0.125	0.125	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.004	0.017	11.543	0.108	0.108	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.028	-0.028	8.549	-0.114	-0.114	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.106	0.068	10.559	0.031	0.031	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.049	-0.012	12.917	-0.095	-0.095	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.833	0.929	10.957	-1.282	-1.282	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.818	-0.914	11.365	1.492	1.492	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.024	-0.006	15.355	-0.101	-0.101	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.899	0.944	18.072	-0.504	-0.504	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.904	-0.954	17.402	0.504	0.504	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.037	0.017	19.371	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.024	-0.012	21.155	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.884	-0.948	22.419	0.369	0.369	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.063	-0.013	23.024	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.946	-0.977	25.088	0.303	0.303	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.064	-0.036	27.544	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.107	-0.047	26.715	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.862	-0.919	27.524	0.219	0.219	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.019	0.001	22.052	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.074	-0.036	24.653	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.033	0.008	19.222	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.001	0.011	23.134	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.905	0.935	20.680	-0.167	-0.167	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.051	0.027	21.649	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.780	-0.877	24.062	0.062	0.062	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.062	-0.045	23.279	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.858	0.905	23.014	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.096	-0.024	19.589	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.022	0.006	15.449	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.010	-0.012	11.222	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.005	-0.002	16.582	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.052	0.024	17.780	0.052	0.052	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.014	0.014	17.235	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.027	-0.010	19.192	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.001	-0.008	20.240	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.007	0.006	23.147	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	CYS	0	-0.047	-0.025	26.180	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.024	-0.022	25.287	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.092	0.046	25.306	0.016	0.016	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.023	0.003	25.691	0.017	0.017	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.046	-0.006	21.340	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.035	0.010	24.735	0.019	0.019	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.828	0.937	27.449	-0.101	-0.101	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.034	0.020	27.131	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.939	0.967	30.262	-0.148	-0.148	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.021	-0.016	30.574	0.015	0.015	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.873	-0.921	32.057	0.153	0.153	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.039	0.014	32.108	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.031	-0.005	27.108	0.013	0.013	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.060	0.026	23.592	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.030	-0.022	22.480	0.011	0.011	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.045	0.026	19.223	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	0.004	20.268	0.014	0.014	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.023	0.014	21.453	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.033	-0.013	23.628	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.037	0.012	26.581	0.012	0.012	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.004	-0.016	27.706	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.035	0.018	22.881	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.044	0.040	26.292	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.016	0.005	28.472	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.013	-0.002	30.131	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.007	-0.005	25.835	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.028	0.035	30.010	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.032	-0.013	33.373	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.032	-0.005	31.605	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.083	-0.067	30.890	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.847	0.927	34.069	-0.066	-0.066	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.865	0.944	32.763	-0.144	-0.144	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.866	0.925	34.579	-0.153	-0.153	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.017	-0.008	29.155	0.011	0.011	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.004	0.020	28.977	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.040	-0.030	26.903	0.018	0.018	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.036	0.006	23.649	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.817	-0.895	22.990	0.263	0.263	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.000	-0.017	18.416	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.034	-0.019	16.461	0.049	0.049	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.013	-0.021	21.128	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.960	0.991	22.779	-0.356	-0.356	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.017	0.035	25.158	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.010	-0.006	27.143	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.028	-0.019	29.546	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	TRP	0	-0.009	0.001	31.465	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.038	-0.018	30.772	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.780	-0.885	34.270	0.080	0.080	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.008	-0.013	36.484	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.771	-0.853	37.945	0.049	0.049	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.868	0.908	37.386	-0.088	-0.088	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.050	-0.023	36.671	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.065	0.015	39.477	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.915	0.935	41.527	-0.056	-0.056	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.918	0.962	39.233	-0.047	-0.047	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.792	0.876	39.082	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	219	TRP	0	0.066	0.036	42.884	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.001	0.007	46.409	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.043	-0.025	43.115	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.028	0.011	44.483	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.005	0.000	47.535	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.932	0.962	47.347	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.011	0.003	48.297	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.041	-0.024	50.415	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.870	-0.930	53.340	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.050	0.002	51.936	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.904	0.950	53.914	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.880	0.971	53.175	0.016	0.016	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.044	0.012	47.422	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.001	0.004	46.487	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.041	-0.031	42.911	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.019	0.009	38.386	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.013	-0.003	37.519	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	SER	0	0.005	-0.010	33.047	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.002	-0.021	34.049	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.833	0.931	28.656	0.108	0.108	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.841	0.894	27.429	0.167	0.167	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.019	0.019	26.885	0.011	0.011	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.053	-0.058	27.884	0.022	0.022	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.003	0.026	30.768	0.009	0.009	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.834	0.901	33.388	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.037	0.016	36.270	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.006	-0.012	39.433	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.821	-0.927	38.537	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.030	0.031	40.419	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.968	0.955	41.996	0.033	0.033	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.866	0.956	42.705	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.048	0.029	42.706	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.005	0.003	45.774	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.929	0.961	48.155	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.007	-0.003	47.645	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.028	0.007	47.559	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.951	0.984	51.262	0.016	0.016	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.852	0.949	53.575	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	HIS	0	0.011	-0.003	53.549	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.016	0.008	55.577	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.916	0.982	52.911	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.910	-0.966	54.436	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.021	-0.018	49.178	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.913	0.957	47.957	0.025	0.025	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.029	-0.005	42.321	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.025	-0.011	42.451	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.014	0.009	39.149	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	MET	0	0.000	0.014	37.510	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.084	0.046	31.869	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.815	-0.893	31.430	-0.103	-0.103	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.015	-0.028	34.023	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.010	-0.025	35.705	0.005	0.005	0.000	0.000	0.000	0.000
271	A	271	TYR	0	0.107	0.043	38.183	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	HIS	0	0.023	0.018	41.199	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.909	0.954	36.859	0.076	0.076	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.066	-0.051	41.757	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.906	-0.934	45.142	-0.029	-0.029	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.021	0.022	47.696	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.059	-0.029	45.693	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	PRO	0	-0.009	-0.023	50.485	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.060	-0.019	48.276	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.750	-0.908	50.619	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.029	0.012	47.778	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	TYR	0	-0.007	-0.005	43.249	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.009	0.012	41.566	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.007	0.011	36.291	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.006	-0.003	37.201	0.006	0.006	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.031	0.001	33.498	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	287	CYS	0	-0.007	0.013	28.780	0.011	0.011	0.000	0.000	0.000	0.000
288	A	288	PRO	0	0.062	0.028	30.884	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.929	0.951	25.994	-0.016	-0.016	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.016	-0.006	31.671	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.002	0.000	34.384	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.079	-0.040	34.150	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.876	-0.943	31.011	0.034	0.034	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.805	-0.904	34.258	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.035	-0.019	31.317	0.004	0.004	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.030	-0.009	37.514	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.046	-0.016	38.878	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	TRP	0	-0.054	-0.026	37.751	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.935	0.975	42.495	0.013	0.013	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.884	0.961	45.628	0.020	0.020	0.000	0.000	0.000	0.000
301	A	301	PRO	0	0.003	0.004	45.104	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.012	0.019	40.289	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.014	-0.018	41.759	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.014	0.009	37.194	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.033	-0.010	38.280	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.874	0.943	37.445	-0.039	-0.039	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.685	-0.817	40.710	0.024	0.024	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.012	0.010	43.420	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.855	-0.931	43.528	0.019	0.019	0.000	0.000	0.000	0.000
310	A	310	ILE	0	0.011	0.017	43.837	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.003	0.025	47.645	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.127	-0.068	49.502	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.036	0.021	51.216	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.065	-0.047	49.066	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.816	0.905	41.867	-0.031	-0.031	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.892	-0.939	47.674	0.038	0.038	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.890	-0.942	44.398	0.055	0.055	0.000	0.000	0.000	0.000
318	A	318	TYR	0	-0.077	-0.068	37.906	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.848	-0.926	38.709	0.054	0.054	0.000	0.000	0.000	0.000
320	A	320	PHE	0	0.007	-0.002	31.421	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.843	-0.912	35.402	0.014	0.014	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.841	-0.931	30.057	0.079	0.079	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.049	-0.026	29.085	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.002	-0.001	28.861	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	GLY	0	-0.017	-0.009	27.599	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.006	0.002	28.579	0.007	0.007	0.000	0.000	0.000	0.000
327	A	327	PRO	0	0.039	-0.002	27.255	0.007	0.007	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.784	0.880	19.352	-0.184	-0.184	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.930	-0.964	23.752	0.051	0.051	0.000	0.000	0.000	0.000
330	A	330	SER	0	0.004	0.002	18.401	0.006	0.006	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.842	-0.916	15.765	0.278	0.278	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.802	-0.895	13.226	-0.110	-0.110	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.021	0.012	9.016	0.142	0.142	0.000	0.000	0.000	0.000
334	A	334	PHE	0	0.006	-0.013	7.137	-0.136	-0.136	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.078	0.028	5.492	0.446	0.446	0.000	0.000	0.000	0.000
336	A	336	ILE	0	-0.020	0.003	6.467	0.222	0.222	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.019	0.001	9.247	0.163	0.163	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.051	0.020	12.437	-0.073	-0.073	0.000	0.000	0.000	0.000
339	A	339	HIS	1	0.783	0.894	15.657	0.252	0.252	0.000	0.000	0.000	0.000
340	A	340	SER	0	0.070	0.020	19.053	-0.027	-0.027	0.000	0.000	0.000	0.000
341	A	341	THR	0	-0.058	-0.006	22.676	0.027	0.027	0.000	0.000	0.000	0.000
342	A	342	ARG	1	1.007	1.010	26.219	0.137	0.137	0.000	0.000	0.000	0.000

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