FMO DATABASE

FMODB ID: 7MJKK

Calculation Name: 1LEH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LEH

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SIB4

Base Structure: X-ray

Registration Date: 2023-09-26

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	364
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5528095.580162
FMO2-HF: Nuclear repulsion	5390354.745706
FMO2-HF: Total energy	-137740.834456
FMO2-MP2: Total energy	-138140.655322

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.
-40.359	-28.472	14.044	-7.807	-18.123	-0.07

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 : 0.022 / q_NPA : 0.021

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	ILE	0	0.049	0.004	2.698	-1.860	1.179	3.117	-2.209	-3.947	0.009
4	A	4	PHE	0	0.007	-0.001	3.856	-1.092	-2.262	0.012	1.508	-0.350	0.000
5	A	5	LYS	1	0.876	0.927	6.498	-3.222	-3.222	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.098	-0.068	2.712	-2.458	-1.482	1.958	-0.572	-2.362	-0.004
7	A	7	MET	0	-0.042	-0.029	4.773	-0.910	-0.828	-0.001	-0.006	-0.074	0.000
8	A	8	GLU	-1	-0.903	-0.951	7.219	0.870	0.870	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.860	0.938	7.206	-0.319	-0.319	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.077	-0.052	6.849	-0.266	-0.266	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.908	-0.938	10.548	0.379	0.379	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.111	-0.069	7.338	-0.117	-0.117	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.740	-0.817	10.547	0.331	0.331	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.009	-0.017	11.869	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.001	0.007	5.961	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.020	-0.014	9.995	0.083	0.083	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.036	0.023	5.995	-0.103	-0.103	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.063	-0.020	12.193	0.062	0.062	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.021	0.001	15.128	-0.118	-0.118	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.815	-0.891	17.067	-0.102	-0.102	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.992	-0.984	20.578	-0.186	-0.186	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.057	-0.023	21.773	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.001	-0.025	23.194	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.000	0.004	20.930	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.046	-0.003	18.118	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.932	0.950	13.911	0.441	0.441	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.009	0.010	13.674	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.012	-0.004	7.905	0.081	0.081	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.014	0.015	11.339	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.016	-0.005	8.886	0.143	0.143	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.018	-0.020	10.779	-0.095	-0.095	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.041	-0.003	10.588	0.020	0.020	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.775	-0.885	11.988	0.170	0.170	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.057	-0.056	15.720	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.013	-0.023	19.165	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.091	-0.050	21.219	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.036	-0.015	22.311	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.002	-0.006	21.252	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.024	0.027	16.549	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.041	-0.012	18.626	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.021	0.001	16.822	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.024	0.033	17.883	0.022	0.022	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.018	0.003	16.344	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.812	0.930	12.370	0.907	0.907	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.035	-0.011	15.425	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.000	-0.013	14.391	0.062	0.062	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.075	0.037	15.021	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.087	-0.065	10.037	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.022	-0.011	11.159	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.035	0.011	7.610	0.095	0.095	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.910	-0.962	6.673	-1.425	-1.425	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.867	-0.943	2.230	-22.499	-17.168	7.383	-5.300	-7.413	-0.070
53	A	53	GLU	-1	-0.905	-0.957	3.828	-4.083	-3.705	0.004	-0.129	-0.253	-0.001
54	A	54	ALA	0	-0.015	0.000	6.515	0.288	0.288	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.008	-0.005	2.421	-0.546	0.546	0.780	-0.289	-1.583	0.001
56	A	56	GLU	-1	-0.802	-0.879	2.999	-6.203	-4.599	0.336	-0.691	-1.249	-0.005
57	A	57	ASP	-1	-0.779	-0.872	3.758	-0.340	-0.257	0.006	0.013	-0.103	0.000
58	A	58	ALA	0	-0.006	0.000	7.020	0.328	0.328	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.042	0.015	2.725	-0.101	0.371	0.449	-0.132	-0.789	0.000
60	A	60	ARG	1	0.871	0.954	6.262	2.040	2.040	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.026	-0.024	7.791	0.283	0.283	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.002	0.020	9.687	0.134	0.134	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.882	0.950	10.067	0.237	0.237	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.000	-0.006	11.720	0.054	0.054	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.035	-0.014	13.953	0.044	0.044	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.011	-0.001	14.305	0.025	0.025	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.073	-0.074	14.711	0.027	0.027	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.787	0.892	17.808	0.286	0.286	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.032	-0.037	19.273	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.007	0.006	20.442	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.001	-0.006	21.934	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.032	-0.015	23.685	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.030	-0.014	25.658	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.025	-0.005	23.749	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.068	-0.028	25.044	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.009	-0.008	21.864	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.052	0.053	18.872	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.001	-0.010	15.505	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.048	-0.003	13.171	0.061	0.061	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.748	0.875	11.536	0.454	0.454	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.030	0.019	12.840	0.059	0.059	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.017	0.002	9.892	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.001	-0.004	12.588	0.043	0.043	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.015	-0.021	9.799	-0.081	-0.081	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.038	0.017	14.057	0.064	0.064	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.867	-0.947	17.579	-0.460	-0.460	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.046	-0.022	19.419	0.042	0.042	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.080	-0.056	21.970	0.038	0.038	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.067	-0.028	23.966	0.029	0.029	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.837	-0.909	20.238	-0.433	-0.433	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.749	0.874	22.763	0.316	0.316	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.015	0.005	24.223	0.024	0.024	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.828	-0.911	26.289	-0.129	-0.129	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.852	-0.946	26.931	-0.175	-0.175	0.000	0.000	0.000	0.000
95	A	95	MET	0	0.011	0.017	20.206	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.019	-0.007	20.879	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.797	0.882	24.031	0.116	0.116	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.008	0.000	22.793	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.006	-0.006	17.630	0.019	0.019	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.051	0.020	21.248	0.017	0.017	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.873	0.924	23.995	0.067	0.067	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.019	-0.015	19.176	0.025	0.025	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.017	-0.010	19.496	0.028	0.028	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.051	0.039	21.356	0.018	0.018	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.041	-0.014	22.901	0.015	0.015	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.049	-0.021	17.018	0.030	0.030	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.027	-0.012	21.235	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.048	0.024	23.895	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.752	0.844	16.400	-0.196	-0.196	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.007	0.001	16.376	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.008	-0.002	19.663	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.027	-0.026	18.874	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.033	-0.001	20.803	0.022	0.022	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.859	-0.926	21.038	-0.234	-0.234	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.813	-0.895	17.291	-0.455	-0.455	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.041	-0.031	17.324	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.045	0.024	18.072	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.066	-0.045	20.067	0.026	0.026	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.011	-0.023	22.489	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.036	0.002	25.972	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.863	-0.919	28.509	-0.163	-0.163	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.787	-0.870	24.040	-0.257	-0.257	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.045	-0.009	21.685	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.874	-0.938	26.156	-0.105	-0.105	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.067	-0.022	27.299	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.017	-0.014	21.827	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.072	-0.047	26.072	0.017	0.017	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.086	-0.043	28.987	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.850	-0.888	27.085	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.055	-0.044	24.482	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.824	-0.902	27.854	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.091	-0.038	23.926	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.017	0.009	23.694	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.062	-0.044	24.733	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.001	-0.002	26.242	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.034	0.018	28.628	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.040	-0.016	31.074	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.074	0.012	34.100	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.014	0.013	36.846	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.028	0.020	29.430	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.041	0.023	34.599	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.050	-0.032	35.681	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.076	-0.050	37.645	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.065	0.037	34.085	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.037	0.031	32.718	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.119	0.047	28.958	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.033	-0.009	31.256	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.009	-0.010	32.565	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.005	0.005	31.760	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.002	-0.010	28.143	0.007	0.007	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.008	0.007	30.667	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.056	-0.058	33.579	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.051	0.016	31.332	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.015	0.003	29.699	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.041	-0.046	32.127	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.841	0.933	34.307	0.072	0.072	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.037	0.008	31.963	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.025	-0.015	32.971	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.770	0.883	35.106	0.071	0.071	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.024	0.017	34.267	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.021	-0.021	33.413	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.021	0.006	35.321	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.798	0.883	38.866	0.051	0.051	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.824	-0.891	34.773	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.073	-0.029	37.715	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.024	-0.027	39.236	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.011	0.022	42.232	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.044	-0.030	43.522	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.814	-0.888	40.516	-0.060	-0.060	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.015	0.007	42.050	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.002	-0.027	39.623	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.946	-0.957	43.718	-0.056	-0.056	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.057	-0.025	47.452	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.033	0.000	42.166	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.021	-0.011	43.674	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.001	-0.012	37.644	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.026	-0.010	37.249	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.004	-0.019	34.910	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.003	-0.011	30.427	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.002	0.005	31.678	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.033	-0.031	32.937	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.053	0.032	32.658	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.001	-0.011	33.018	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.008	0.005	29.562	0.010	0.010	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.069	0.044	32.898	0.009	0.009	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.777	0.869	34.402	0.117	0.117	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.002	-0.003	36.054	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.006	0.001	33.682	0.007	0.007	0.000	0.000	0.000	0.000
189	A	189	CYS	0	-0.032	-0.016	37.097	0.006	0.006	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.883	0.944	39.908	0.098	0.098	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.854	0.945	38.574	0.093	0.093	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.032	0.008	38.298	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.017	-0.009	42.206	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.073	-0.051	44.888	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.782	-0.860	43.362	-0.066	-0.066	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.046	0.023	46.328	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.004	0.019	43.435	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.857	0.897	45.440	0.081	0.081	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.023	-0.008	40.444	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.013	0.014	41.069	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.011	0.000	38.831	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.041	-0.038	35.273	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.756	-0.885	34.144	-0.194	-0.194	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.024	0.011	32.708	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.051	-0.020	33.743	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.982	0.976	37.529	0.126	0.126	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.034	0.018	40.803	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.043	0.027	37.782	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.002	-0.011	39.198	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.010	-0.012	41.203	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.027	0.018	41.874	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.009	0.005	40.694	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.043	-0.024	42.831	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.034	-0.021	45.920	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.850	-0.900	44.660	-0.092	-0.092	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.790	-0.887	42.854	-0.093	-0.093	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.001	0.021	46.326	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.040	-0.011	43.268	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.822	-0.903	44.914	-0.087	-0.087	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.021	-0.015	42.792	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.007	0.002	40.030	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.006	0.015	39.902	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.037	0.002	34.288	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.012	-0.014	34.552	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.000	0.002	35.739	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.027	-0.010	34.252	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.020	0.015	30.742	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.053	0.034	35.673	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.044	-0.028	39.086	0.009	0.009	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.031	-0.002	40.442	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	CYS	0	-0.038	-0.010	40.182	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.764	-0.870	40.715	-0.080	-0.080	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.010	-0.009	36.006	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.009	0.004	30.402	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.050	0.014	32.519	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.000	0.019	28.085	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	CYS	0	-0.060	-0.034	28.784	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.017	-0.002	28.320	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.002	-0.003	23.750	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.095	0.046	21.526	0.023	0.023	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.057	-0.038	20.726	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.021	0.016	22.616	0.017	0.017	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.011	0.036	25.399	0.025	0.025	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.000	-0.036	24.663	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.766	-0.871	24.911	-0.209	-0.209	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.029	-0.001	27.908	0.013	0.013	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.037	-0.032	28.825	0.013	0.013	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.025	0.018	27.070	0.010	0.010	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.030	-0.010	31.322	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.070	-0.047	33.800	0.010	0.010	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.048	-0.014	31.363	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.891	0.938	35.927	0.096	0.096	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.027	0.018	35.944	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.906	0.962	36.510	0.069	0.069	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.004	0.002	34.440	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.013	-0.012	29.594	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.033	-0.001	30.764	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.012	0.007	29.694	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.035	-0.010	28.263	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.055	0.002	24.769	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.737	-0.868	19.825	-0.293	-0.293	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.055	-0.026	17.146	-0.055	-0.055	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.006	-0.013	20.286	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.040	-0.005	21.024	0.009	0.009	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.934	0.979	20.322	0.306	0.306	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.785	-0.880	18.561	-0.338	-0.338	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.056	0.023	17.122	0.033	0.033	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.753	0.842	20.105	0.272	0.272	0.000	0.000	0.000	0.000
269	A	269	HIS	0	-0.033	-0.032	22.756	0.008	0.008	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.057	0.028	23.202	0.013	0.013	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.909	0.947	22.885	0.113	0.113	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.002	0.003	26.195	0.013	0.013	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.036	0.005	27.067	0.008	0.008	0.000	0.000	0.000	0.000
274	A	274	HIS	0	0.008	0.020	28.946	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.928	-0.970	30.002	-0.055	-0.055	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.070	-0.028	32.216	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.007	0.016	33.836	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.049	-0.020	32.582	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.004	0.001	32.114	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	TYR	0	-0.017	-0.020	23.432	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.043	0.009	28.945	0.008	0.008	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.020	-0.018	23.455	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.769	-0.871	21.299	-0.276	-0.276	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.049	-0.051	19.199	0.014	0.014	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.006	-0.008	21.958	0.012	0.012	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.013	0.001	24.840	0.010	0.010	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.033	-0.027	23.211	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.039	0.019	24.621	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.032	0.005	25.569	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.019	-0.005	26.917	0.009	0.009	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.039	0.017	22.014	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ILE	0	0.010	-0.001	25.017	0.013	0.013	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.035	-0.014	27.866	0.021	0.021	0.000	0.000	0.000	0.000
294	A	294	VAL	0	0.053	0.030	24.586	0.009	0.009	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.049	0.037	25.822	0.010	0.010	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.767	-0.852	27.470	-0.050	-0.050	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.730	-0.852	30.004	-0.089	-0.089	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.011	0.026	25.803	0.006	0.006	0.000	0.000	0.000	0.000
299	A	299	TYR	0	-0.061	-0.031	29.555	0.014	0.014	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.051	0.033	33.938	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.049	-0.018	32.924	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	ASN	0	0.017	0.007	35.442	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.900	0.947	35.333	0.100	0.100	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.016	0.000	37.682	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.752	0.832	35.289	0.053	0.053	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.021	0.010	33.342	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	MET	0	-0.004	-0.008	33.965	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.968	0.984	35.939	0.037	0.037	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.785	0.896	31.115	0.059	0.059	0.000	0.000	0.000	0.000
310	A	310	VAL	0	0.009	0.012	30.686	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.829	-0.882	32.566	-0.068	-0.068	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.043	0.027	33.295	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.026	-0.013	28.862	0.002	0.002	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.051	-0.032	31.318	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.799	-0.913	33.669	-0.048	-0.048	0.000	0.000	0.000	0.000
316	A	316	SER	0	-0.083	-0.036	28.160	0.010	0.010	0.000	0.000	0.000	0.000
317	A	317	ILE	0	0.011	0.016	28.046	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.809	-0.879	30.611	-0.045	-0.045	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.821	0.887	30.362	0.049	0.049	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.003	0.012	25.810	0.005	0.005	0.000	0.000	0.000	0.000
321	A	321	PHE	0	0.046	0.012	29.154	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	ALA	0	-0.014	0.007	32.122	0.005	0.005	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.010	-0.013	26.849	0.006	0.006	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.051	-0.034	29.220	0.005	0.005	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.771	0.853	30.137	0.050	0.050	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.703	0.809	27.563	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.794	-0.856	27.416	0.012	0.012	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.009	0.020	29.721	0.003	0.003	0.000	0.000	0.000	0.000
329	A	329	VAL	0	-0.070	-0.026	25.774	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	330	PRO	0	0.045	0.036	24.657	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	331	SER	0	0.034	-0.003	25.689	0.003	0.003	0.000	0.000	0.000	0.000
332	A	332	TYR	0	0.019	0.001	19.732	0.005	0.005	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.010	0.001	21.216	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.011	0.005	22.492	0.014	0.014	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.006	0.005	22.168	0.011	0.011	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.768	-0.867	16.710	-0.162	-0.162	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.934	0.954	20.169	0.021	0.021	0.000	0.000	0.000	0.000
338	A	338	MET	0	-0.021	0.004	22.775	0.017	0.017	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.023	-0.002	20.086	0.011	0.011	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.805	-0.874	17.676	0.026	0.026	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.824	-0.888	21.157	0.033	0.033	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.797	0.898	24.515	0.035	0.035	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.069	0.030	18.683	0.006	0.006	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.009	0.006	22.952	0.014	0.014	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.803	0.891	24.350	-0.019	-0.019	0.000	0.000	0.000	0.000
346	A	346	VAL	0	0.011	0.001	26.289	0.003	0.003	0.000	0.000	0.000	0.000
347	A	347	ALA	0	0.057	0.028	24.407	0.002	0.002	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.883	0.941	26.164	-0.098	-0.098	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.013	0.006	29.534	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.856	0.937	28.330	-0.056	-0.056	0.000	0.000	0.000	0.000
351	A	351	SER	0	-0.004	-0.006	30.251	0.004	0.004	0.000	0.000	0.000	0.000
352	A	352	GLN	0	-0.048	-0.020	31.159	0.007	0.007	0.000	0.000	0.000	0.000
353	A	353	PHE	0	0.015	-0.003	33.888	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.007	-0.014	34.689	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	355	GLN	0	-0.064	-0.035	34.986	0.006	0.006	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.852	-0.918	36.146	0.041	0.041	0.000	0.000	0.000	0.000
357	A	357	GLN	0	0.012	0.019	29.957	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.910	0.959	32.526	0.002	0.002	0.000	0.000	0.000	0.000
359	A	359	ASN	0	0.017	-0.008	28.335	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	360	ILE	0	-0.003	-0.011	26.144	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.053	0.034	25.745	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	362	ASN	0	-0.104	-0.055	29.569	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.025	0.016	32.602	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.823	0.915	29.084	0.069	0.069	0.000	0.000	0.000	0.000

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