FMO DATABASE

FMODB ID: 392VL

Calculation Name: 5JSZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JSZ

Chain ID: B

ChEMBL ID:

UniProt ID: Q1GBJ0

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3737499.987854
FMO2-HF: Nuclear repulsion	3628540.334004
FMO2-HF: Total energy	-108959.65385
FMO2-MP2: Total energy	-109278.298114

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-14.353	-9.368	2.442	-3.036	-4.391	-0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.027

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	B	3	ILE	0	-0.004	0.023	3.862	0.937	2.667	-0.021	-0.900	-0.809	0.002
4	B	4	LYS	1	0.811	0.888	6.912	-2.256	-2.256	0.000	0.000	0.000	0.000
5	B	5	PHE	0	0.046	0.006	8.857	-0.083	-0.083	0.000	0.000	0.000	0.000
6	B	6	GLU	-1	-0.766	-0.866	11.444	0.972	0.972	0.000	0.000	0.000	0.000
7	B	7	ASN	0	-0.033	-0.013	14.220	0.042	0.042	0.000	0.000	0.000	0.000
8	B	8	VAL	0	-0.073	-0.030	15.520	-0.033	-0.033	0.000	0.000	0.000	0.000
9	B	9	SER	0	0.029	0.017	18.536	-0.042	-0.042	0.000	0.000	0.000	0.000
10	B	10	TYR	0	-0.044	-0.027	21.763	0.023	0.023	0.000	0.000	0.000	0.000
11	B	11	VAL	0	0.030	0.026	23.781	-0.027	-0.027	0.000	0.000	0.000	0.000
12	B	12	TYR	0	-0.004	-0.009	27.477	0.005	0.005	0.000	0.000	0.000	0.000
13	B	13	SER	0	-0.019	-0.021	30.068	-0.016	-0.016	0.000	0.000	0.000	0.000
14	B	14	PRO	0	-0.023	-0.005	30.945	0.013	0.013	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.014	0.003	31.391	-0.016	-0.016	0.000	0.000	0.000	0.000
16	B	16	SER	0	-0.078	-0.058	29.688	0.020	0.020	0.000	0.000	0.000	0.000
17	B	17	PRO	0	0.037	0.000	26.075	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.028	0.002	27.975	-0.007	-0.007	0.000	0.000	0.000	0.000
19	B	19	GLU	-1	-0.831	-0.884	30.941	0.142	0.142	0.000	0.000	0.000	0.000
20	B	20	ALA	0	-0.058	-0.033	29.398	0.010	0.010	0.000	0.000	0.000	0.000
21	B	21	ILE	0	-0.035	-0.014	29.632	-0.013	-0.013	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.033	0.011	26.947	0.016	0.016	0.000	0.000	0.000	0.000
23	B	23	LEU	0	-0.058	-0.031	20.325	-0.021	-0.021	0.000	0.000	0.000	0.000
24	B	24	ASP	-1	-0.761	-0.886	23.297	0.243	0.243	0.000	0.000	0.000	0.000
25	B	25	GLN	0	-0.034	0.002	20.757	0.010	0.010	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.046	-0.034	17.868	0.056	0.056	0.000	0.000	0.000	0.000
27	B	27	ASN	0	0.012	0.007	15.005	0.087	0.087	0.000	0.000	0.000	0.000
28	B	28	PHE	0	0.013	0.005	11.947	-0.116	-0.116	0.000	0.000	0.000	0.000
29	B	29	SER	0	-0.027	-0.034	7.392	0.629	0.629	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.014	0.005	8.210	-0.183	-0.183	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.804	-0.899	5.577	-2.945	-2.945	0.000	0.000	0.000	0.000
32	B	32	GLU	-1	-0.895	-0.958	2.316	-15.016	-11.852	2.464	-2.132	-3.497	-0.025
33	B	33	GLY	0	0.055	0.055	5.130	0.892	0.983	-0.001	-0.004	-0.085	0.000
34	B	34	LYS	1	0.821	0.911	8.605	2.268	2.268	0.000	0.000	0.000	0.000
35	B	35	PHE	0	0.014	0.008	11.078	0.139	0.139	0.000	0.000	0.000	0.000
36	B	36	ILE	0	0.003	0.007	10.866	0.075	0.075	0.000	0.000	0.000	0.000
37	B	37	ALA	0	0.012	0.010	15.198	0.083	0.083	0.000	0.000	0.000	0.000
38	B	38	LEU	0	-0.025	-0.014	18.301	0.017	0.017	0.000	0.000	0.000	0.000
39	B	39	VAL	0	0.032	0.002	20.098	0.027	0.027	0.000	0.000	0.000	0.000
40	B	40	GLY	0	0.061	0.023	23.273	0.022	0.022	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.060	0.028	26.065	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	42	THR	0	0.051	0.018	28.475	0.001	0.001	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.015	0.015	29.544	0.005	0.005	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.065	-0.028	25.679	0.014	0.014	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.100	0.043	24.546	0.017	0.017	0.000	0.000	0.000	0.000
46	B	46	LYS	1	0.761	0.891	21.892	0.141	0.141	0.000	0.000	0.000	0.000
47	B	47	SER	0	0.067	0.027	21.580	0.003	0.003	0.000	0.000	0.000	0.000
48	B	48	THR	0	0.001	-0.007	22.748	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	49	LEU	0	0.024	0.024	16.148	0.030	0.030	0.000	0.000	0.000	0.000
50	B	50	MET	0	0.046	0.026	18.128	0.015	0.015	0.000	0.000	0.000	0.000
51	B	51	GLN	0	-0.040	-0.021	18.369	0.021	0.021	0.000	0.000	0.000	0.000
52	B	52	HIS	0	-0.032	-0.026	16.905	0.051	0.051	0.000	0.000	0.000	0.000
53	B	53	PHE	0	0.031	0.026	13.417	0.054	0.054	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.094	0.037	14.284	0.065	0.065	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.053	0.015	16.871	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.063	-0.016	18.567	0.003	0.003	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.044	0.001	21.242	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.829	0.902	19.796	-0.248	-0.248	0.000	0.000	0.000	0.000
59	B	59	PRO	0	0.046	0.021	17.246	-0.036	-0.036	0.000	0.000	0.000	0.000
60	B	60	THR	0	0.017	0.002	20.361	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.009	-0.004	21.534	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.000	0.008	17.783	0.040	0.040	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.778	0.873	14.127	-0.721	-0.721	0.000	0.000	0.000	0.000
64	B	64	ILE	0	0.016	0.016	11.555	0.003	0.003	0.000	0.000	0.000	0.000
65	B	65	GLU	-1	-0.929	-0.957	7.312	3.647	3.647	0.000	0.000	0.000	0.000
66	B	66	ILE	0	-0.044	-0.021	7.695	-0.107	-0.107	0.000	0.000	0.000	0.000
67	B	67	ALA	0	0.082	0.044	7.310	-0.256	-0.256	0.000	0.000	0.000	0.000
68	B	68	GLY	0	0.022	0.013	7.136	-0.117	-0.117	0.000	0.000	0.000	0.000
69	B	69	TYR	0	-0.047	-0.019	8.255	0.129	0.129	0.000	0.000	0.000	0.000
70	B	70	THR	0	0.034	0.013	10.030	0.119	0.119	0.000	0.000	0.000	0.000
71	B	71	ILE	0	-0.059	-0.022	12.199	-0.171	-0.171	0.000	0.000	0.000	0.000
72	B	72	THR	0	-0.018	-0.049	15.150	0.050	0.050	0.000	0.000	0.000	0.000
73	B	73	PRO	0	-0.009	0.001	17.988	-0.049	-0.049	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.815	-0.885	20.502	0.529	0.529	0.000	0.000	0.000	0.000
75	B	75	THR	0	-0.050	-0.010	17.780	0.006	0.006	0.000	0.000	0.000	0.000
76	B	76	GLY	0	0.040	0.015	20.631	-0.043	-0.043	0.000	0.000	0.000	0.000
77	B	77	ASN	0	0.031	-0.006	21.589	0.027	0.027	0.000	0.000	0.000	0.000
78	B	78	LYS	1	0.968	0.988	22.208	-0.248	-0.248	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.039	0.012	19.140	0.028	0.028	0.000	0.000	0.000	0.000
80	B	80	LEU	0	0.015	0.015	18.532	-0.009	-0.009	0.000	0.000	0.000	0.000
81	B	81	LYS	1	0.818	0.888	19.228	-0.070	-0.070	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.828	-0.920	16.473	0.065	0.065	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.010	0.017	13.239	-0.013	-0.013	0.000	0.000	0.000	0.000
84	B	84	ARG	1	0.854	0.916	15.109	-0.171	-0.171	0.000	0.000	0.000	0.000
85	B	85	ARG	1	0.871	0.944	16.496	0.167	0.167	0.000	0.000	0.000	0.000
86	B	86	LYS	1	0.836	0.932	11.215	-0.203	-0.203	0.000	0.000	0.000	0.000
87	B	87	VAL	0	-0.006	0.003	12.016	-0.090	-0.090	0.000	0.000	0.000	0.000
88	B	88	SER	0	0.033	0.011	14.689	0.077	0.077	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.082	-0.042	17.582	-0.025	-0.025	0.000	0.000	0.000	0.000
90	B	90	ALA	0	0.018	0.019	20.193	0.014	0.014	0.000	0.000	0.000	0.000
91	B	91	PHE	0	0.001	-0.011	23.220	-0.008	-0.008	0.000	0.000	0.000	0.000
92	B	92	GLN	0	-0.020	-0.016	25.627	-0.006	-0.006	0.000	0.000	0.000	0.000
93	B	93	PHE	0	-0.059	-0.031	28.368	0.012	0.012	0.000	0.000	0.000	0.000
94	B	94	SER	0	0.038	0.022	27.287	0.006	0.006	0.000	0.000	0.000	0.000
95	B	95	GLU	-1	-0.771	-0.856	29.501	-0.114	-0.114	0.000	0.000	0.000	0.000
96	B	96	ALA	0	-0.032	-0.024	32.688	0.007	0.007	0.000	0.000	0.000	0.000
97	B	97	GLN	0	-0.073	-0.045	26.415	0.007	0.007	0.000	0.000	0.000	0.000
98	B	98	LEU	0	-0.077	-0.009	31.701	0.003	0.003	0.000	0.000	0.000	0.000
99	B	99	PHE	0	-0.069	-0.046	31.961	0.009	0.009	0.000	0.000	0.000	0.000
100	B	100	GLU	-1	-0.821	-0.903	34.925	-0.038	-0.038	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.105	-0.056	36.934	-0.008	-0.008	0.000	0.000	0.000	0.000
102	B	102	THR	0	0.026	-0.015	38.297	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	103	VAL	0	0.011	0.023	34.281	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	104	LEU	0	-0.051	-0.019	32.832	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	105	LYS	1	0.888	0.949	32.884	0.058	0.058	0.000	0.000	0.000	0.000
106	B	106	ASP	-1	-0.811	-0.908	32.631	-0.076	-0.076	0.000	0.000	0.000	0.000
107	B	107	VAL	0	-0.008	0.000	27.975	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	108	GLU	-1	-0.847	-0.962	28.294	-0.092	-0.092	0.000	0.000	0.000	0.000
109	B	109	TYR	0	-0.063	-0.036	28.809	0.011	0.011	0.000	0.000	0.000	0.000
110	B	110	GLY	0	0.030	0.037	25.496	0.011	0.011	0.000	0.000	0.000	0.000
111	B	111	PRO	0	-0.030	-0.013	23.889	0.013	0.013	0.000	0.000	0.000	0.000
112	B	112	ARG	1	0.793	0.865	24.950	0.056	0.056	0.000	0.000	0.000	0.000
113	B	113	ASN	0	-0.056	-0.033	26.501	0.020	0.020	0.000	0.000	0.000	0.000
114	B	114	PHE	0	-0.018	-0.005	21.589	0.033	0.033	0.000	0.000	0.000	0.000
115	B	115	GLY	0	-0.053	-0.029	22.016	0.007	0.007	0.000	0.000	0.000	0.000
116	B	116	PHE	0	-0.029	0.023	21.039	0.002	0.002	0.000	0.000	0.000	0.000
117	B	117	SER	0	-0.056	-0.063	25.764	0.012	0.012	0.000	0.000	0.000	0.000
118	B	118	GLU	-1	-0.795	-0.881	29.226	-0.050	-0.050	0.000	0.000	0.000	0.000
119	B	119	ASP	-1	-0.905	-0.949	31.139	-0.076	-0.076	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.801	-0.878	25.649	-0.091	-0.091	0.000	0.000	0.000	0.000
121	B	121	ALA	0	-0.006	-0.007	26.982	-0.018	-0.018	0.000	0.000	0.000	0.000
122	B	122	ARG	1	0.967	1.000	28.223	0.083	0.083	0.000	0.000	0.000	0.000
123	B	123	GLU	-1	-0.941	-0.968	28.442	-0.160	-0.160	0.000	0.000	0.000	0.000
124	B	124	ALA	0	-0.019	-0.006	24.349	-0.018	-0.018	0.000	0.000	0.000	0.000
125	B	125	ALA	0	0.048	0.012	26.272	-0.018	-0.018	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.023	-0.008	28.601	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	127	LYS	1	0.817	0.900	21.452	0.324	0.324	0.000	0.000	0.000	0.000
128	B	128	TRP	0	-0.044	-0.045	20.321	-0.026	-0.026	0.000	0.000	0.000	0.000
129	B	129	LEU	0	0.017	0.012	26.504	-0.006	-0.006	0.000	0.000	0.000	0.000
130	B	130	LYS	1	0.763	0.869	29.872	0.170	0.170	0.000	0.000	0.000	0.000
131	B	131	LYS	1	0.826	0.914	22.584	0.395	0.395	0.000	0.000	0.000	0.000
132	B	132	VAL	0	-0.038	-0.008	26.845	-0.018	-0.018	0.000	0.000	0.000	0.000
133	B	133	GLY	0	-0.004	0.003	28.004	0.007	0.007	0.000	0.000	0.000	0.000
134	B	134	LEU	0	-0.040	-0.019	31.402	0.012	0.012	0.000	0.000	0.000	0.000
135	B	135	LYN	0	0.052	0.015	34.093	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.843	-0.922	36.069	-0.148	-0.148	0.000	0.000	0.000	0.000
137	B	137	ASP	-1	-0.921	-0.958	37.781	-0.089	-0.089	0.000	0.000	0.000	0.000
138	B	138	LEU	0	-0.025	-0.002	37.161	0.005	0.005	0.000	0.000	0.000	0.000
139	B	139	ILE	0	0.001	0.002	34.598	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.901	-0.963	37.751	-0.075	-0.075	0.000	0.000	0.000	0.000
141	B	141	HIS	0	-0.041	-0.035	39.864	0.007	0.007	0.000	0.000	0.000	0.000
142	B	142	SER	0	-0.005	-0.012	39.652	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	PRO	0	0.020	-0.001	36.208	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	144	PHE	0	-0.026	-0.016	38.220	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.916	-0.910	41.028	-0.063	-0.063	0.000	0.000	0.000	0.000
146	B	146	LEU	0	-0.041	-0.016	36.655	-0.006	-0.006	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.021	-0.027	39.459	0.001	0.001	0.000	0.000	0.000	0.000
148	B	148	GLY	0	0.084	0.022	37.251	-0.005	-0.005	0.000	0.000	0.000	0.000
149	B	149	GLY	0	0.000	0.000	34.848	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	150	GLN	0	0.002	0.017	34.020	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	151	MET	0	0.019	0.019	33.926	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.754	0.824	29.149	0.144	0.144	0.000	0.000	0.000	0.000
153	B	153	ARG	1	0.779	0.895	29.411	0.185	0.185	0.000	0.000	0.000	0.000
154	B	154	VAL	0	0.055	0.026	29.081	-0.012	-0.012	0.000	0.000	0.000	0.000
155	B	155	ALA	0	0.013	0.015	28.955	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	156	LEU	0	-0.007	-0.020	23.813	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	157	ALA	0	0.014	0.008	24.601	-0.017	-0.017	0.000	0.000	0.000	0.000
158	B	158	GLY	0	0.036	0.021	25.543	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	159	VAL	0	-0.055	-0.026	22.151	0.013	0.013	0.000	0.000	0.000	0.000
160	B	160	LEU	0	0.011	0.000	19.294	-0.026	-0.026	0.000	0.000	0.000	0.000
161	B	161	ALA	0	0.003	0.009	21.525	-0.025	-0.025	0.000	0.000	0.000	0.000
162	B	162	TYR	0	-0.045	-0.038	19.067	0.027	0.027	0.000	0.000	0.000	0.000
163	B	163	GLU	-1	-0.771	-0.871	17.283	-0.361	-0.361	0.000	0.000	0.000	0.000
164	B	164	PRO	0	-0.030	0.016	15.604	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.857	-0.922	9.589	-0.335	-0.335	0.000	0.000	0.000	0.000
166	B	166	ILE	0	-0.018	-0.010	8.400	-0.153	-0.153	0.000	0.000	0.000	0.000
167	B	167	ILE	0	-0.004	0.013	12.552	0.142	0.142	0.000	0.000	0.000	0.000
168	B	168	CYS	0	-0.035	-0.006	15.957	-0.037	-0.037	0.000	0.000	0.000	0.000
169	B	169	LEU	0	0.002	0.010	17.656	0.042	0.042	0.000	0.000	0.000	0.000
170	B	170	ASP	-1	-0.878	-0.946	21.228	-0.110	-0.110	0.000	0.000	0.000	0.000
171	B	171	GLU	-1	-0.760	-0.858	24.151	-0.185	-0.185	0.000	0.000	0.000	0.000
172	B	172	PRO	0	0.049	0.039	23.430	0.014	0.014	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.071	0.021	26.492	0.008	0.008	0.000	0.000	0.000	0.000
174	B	174	ALA	0	-0.007	-0.001	28.996	0.006	0.006	0.000	0.000	0.000	0.000
175	B	175	GLY	0	-0.013	-0.012	31.647	0.003	0.003	0.000	0.000	0.000	0.000
176	B	176	LEU	0	-0.019	0.015	30.534	0.004	0.004	0.000	0.000	0.000	0.000
177	B	177	ASP	-1	-0.848	-0.921	34.373	-0.168	-0.168	0.000	0.000	0.000	0.000
178	B	178	PRO	0	0.000	-0.029	33.832	-0.010	-0.010	0.000	0.000	0.000	0.000
179	B	179	MET	0	0.003	0.013	32.633	-0.016	-0.016	0.000	0.000	0.000	0.000
180	B	180	GLY	0	0.069	0.037	31.859	-0.015	-0.015	0.000	0.000	0.000	0.000
181	B	181	ARG	1	0.714	0.828	27.671	0.204	0.204	0.000	0.000	0.000	0.000
182	B	182	LEU	0	-0.016	-0.001	27.807	-0.022	-0.022	0.000	0.000	0.000	0.000
183	B	183	GLU	-1	-0.856	-0.922	27.378	-0.246	-0.246	0.000	0.000	0.000	0.000
184	B	184	MET	0	-0.025	0.010	25.020	-0.023	-0.023	0.000	0.000	0.000	0.000
185	B	185	MET	0	-0.006	-0.005	23.285	-0.037	-0.037	0.000	0.000	0.000	0.000
186	B	186	GLN	0	-0.028	-0.016	22.284	-0.040	-0.040	0.000	0.000	0.000	0.000
187	B	187	LEU	0	-0.010	0.001	22.238	-0.045	-0.045	0.000	0.000	0.000	0.000
188	B	188	PHE	0	0.036	-0.009	19.249	-0.026	-0.026	0.000	0.000	0.000	0.000
189	B	189	LYS	1	0.849	0.930	16.475	0.740	0.740	0.000	0.000	0.000	0.000
190	B	190	ASP	-1	-0.848	-0.906	17.909	-0.544	-0.544	0.000	0.000	0.000	0.000
191	B	191	TYR	0	-0.048	-0.043	14.951	-0.017	-0.017	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.007	-0.011	12.400	0.127	0.127	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.041	-0.018	13.359	-0.156	-0.156	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.073	-0.033	15.119	-0.038	-0.038	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.024	-0.004	11.202	0.026	0.026	0.000	0.000	0.000	0.000
196	B	196	HIS	0	-0.054	-0.015	9.726	-0.202	-0.202	0.000	0.000	0.000	0.000
197	B	197	THR	0	-0.039	-0.034	8.161	0.096	0.096	0.000	0.000	0.000	0.000
198	B	198	VAL	0	-0.028	-0.015	10.783	0.233	0.233	0.000	0.000	0.000	0.000
199	B	199	ILE	0	-0.037	-0.015	12.158	-0.017	-0.017	0.000	0.000	0.000	0.000
200	B	200	LEU	0	0.023	0.000	16.129	0.059	0.059	0.000	0.000	0.000	0.000
201	B	201	VAL	0	0.016	0.002	19.836	0.012	0.012	0.000	0.000	0.000	0.000
202	B	202	THR	0	-0.031	-0.040	21.886	0.005	0.005	0.000	0.000	0.000	0.000
203	B	203	HIS	0	-0.001	-0.016	25.183	0.000	0.000	0.000	0.000	0.000	0.000
204	B	204	ASN	0	-0.052	-0.007	27.725	0.019	0.019	0.000	0.000	0.000	0.000
205	B	205	MET	0	0.027	-0.005	26.014	-0.012	-0.012	0.000	0.000	0.000	0.000
206	B	206	ASP	-1	-0.866	-0.928	26.767	-0.219	-0.219	0.000	0.000	0.000	0.000
207	B	207	ASP	-1	-0.779	-0.882	25.614	-0.281	-0.281	0.000	0.000	0.000	0.000
208	B	208	VAL	0	0.026	0.011	21.583	-0.035	-0.035	0.000	0.000	0.000	0.000
209	B	209	ALA	0	-0.057	-0.038	22.049	-0.041	-0.041	0.000	0.000	0.000	0.000
210	B	210	ASP	-1	-0.886	-0.918	23.016	-0.345	-0.345	0.000	0.000	0.000	0.000
211	B	211	TYR	0	-0.023	-0.011	21.083	-0.012	-0.012	0.000	0.000	0.000	0.000
212	B	212	ALA	0	-0.039	-0.012	18.221	-0.059	-0.059	0.000	0.000	0.000	0.000
213	B	213	ASP	-1	-0.807	-0.890	14.056	-1.071	-1.071	0.000	0.000	0.000	0.000
214	B	214	ASP	-1	-0.899	-0.965	12.305	-0.949	-0.949	0.000	0.000	0.000	0.000
215	B	215	VAL	0	0.003	-0.004	15.464	0.031	0.031	0.000	0.000	0.000	0.000
216	B	216	LEU	0	0.017	0.025	14.647	0.045	0.045	0.000	0.000	0.000	0.000
217	B	217	ALA	0	-0.004	-0.004	18.292	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	218	LEU	0	-0.002	-0.005	19.560	0.029	0.029	0.000	0.000	0.000	0.000
219	B	219	GLU	-1	-0.879	-0.944	23.468	-0.036	-0.036	0.000	0.000	0.000	0.000
220	B	220	HIS	0	-0.002	-0.007	26.703	0.023	0.023	0.000	0.000	0.000	0.000
221	B	221	GLY	0	0.047	0.044	25.355	0.015	0.015	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.859	0.915	22.923	-0.101	-0.101	0.000	0.000	0.000	0.000
223	B	223	LEU	0	0.011	0.015	16.673	-0.033	-0.033	0.000	0.000	0.000	0.000
224	B	224	ILE	0	-0.049	-0.029	21.158	0.017	0.017	0.000	0.000	0.000	0.000
225	B	225	LYS	1	0.768	0.872	20.666	0.159	0.159	0.000	0.000	0.000	0.000
226	B	226	HIS	0	-0.052	-0.027	11.843	0.145	0.145	0.000	0.000	0.000	0.000
227	B	227	ALA	0	-0.002	0.013	16.126	0.018	0.018	0.000	0.000	0.000	0.000
228	B	228	SER	0	0.058	-0.004	16.965	-0.019	-0.019	0.000	0.000	0.000	0.000
229	B	229	PRO	0	0.055	0.008	17.763	0.081	0.081	0.000	0.000	0.000	0.000
230	B	230	LYS	1	0.806	0.909	21.061	0.410	0.410	0.000	0.000	0.000	0.000
231	B	231	GLU	-1	-0.830	-0.874	18.081	-0.399	-0.399	0.000	0.000	0.000	0.000
232	B	232	VAL	0	-0.047	-0.012	20.526	0.055	0.055	0.000	0.000	0.000	0.000
233	B	233	PHE	0	0.033	-0.017	23.119	0.037	0.037	0.000	0.000	0.000	0.000
234	B	234	LYS	1	0.845	0.915	24.407	0.197	0.197	0.000	0.000	0.000	0.000
235	B	235	ASP	-1	-0.819	-0.870	26.118	-0.137	-0.137	0.000	0.000	0.000	0.000
236	B	236	SER	0	0.040	0.004	29.203	0.011	0.011	0.000	0.000	0.000	0.000
237	B	237	GLU	-1	-0.844	-0.906	32.542	-0.044	-0.044	0.000	0.000	0.000	0.000
238	B	238	TRP	0	0.095	0.030	24.666	0.001	0.001	0.000	0.000	0.000	0.000
239	B	239	LEU	0	-0.036	-0.027	27.632	0.007	0.007	0.000	0.000	0.000	0.000
240	B	240	GLN	0	-0.033	-0.013	30.314	0.002	0.002	0.000	0.000	0.000	0.000
241	B	241	LYS	1	0.818	0.909	32.992	0.043	0.043	0.000	0.000	0.000	0.000
242	B	242	HIS	1	0.823	0.904	28.410	0.050	0.050	0.000	0.000	0.000	0.000
243	B	243	HIS	0	-0.052	-0.022	31.720	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	244	LEU	0	-0.011	-0.003	25.836	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	245	ALA	0	0.016	0.004	29.700	0.006	0.006	0.000	0.000	0.000	0.000
246	B	246	GLU	-1	-0.884	-0.951	29.163	-0.168	-0.168	0.000	0.000	0.000	0.000
247	B	247	PRO	0	0.068	0.066	27.349	0.015	0.015	0.000	0.000	0.000	0.000
248	B	248	ARG	1	0.930	0.942	29.925	0.163	0.163	0.000	0.000	0.000	0.000
249	B	249	SER	0	-0.006	-0.036	30.657	0.016	0.016	0.000	0.000	0.000	0.000
250	B	250	ALA	0	-0.016	0.009	30.152	0.003	0.003	0.000	0.000	0.000	0.000
251	B	251	ARG	1	0.942	0.969	32.267	0.166	0.166	0.000	0.000	0.000	0.000
252	B	252	PHE	0	-0.057	-0.030	35.459	0.013	0.013	0.000	0.000	0.000	0.000
253	B	253	ALA	0	0.035	0.017	34.067	0.007	0.007	0.000	0.000	0.000	0.000
254	B	254	ALA	0	0.043	0.023	35.515	0.009	0.009	0.000	0.000	0.000	0.000
255	B	255	LYS	1	0.909	0.952	37.207	0.113	0.113	0.000	0.000	0.000	0.000
256	B	256	LEU	0	0.006	-0.001	38.661	0.007	0.007	0.000	0.000	0.000	0.000
257	B	257	GLU	-1	-0.793	-0.873	37.674	-0.137	-0.137	0.000	0.000	0.000	0.000
258	B	258	ALA	0	-0.072	-0.034	40.418	0.007	0.007	0.000	0.000	0.000	0.000
259	B	259	ALA	0	-0.052	-0.022	43.131	0.006	0.006	0.000	0.000	0.000	0.000
260	B	260	GLY	0	-0.013	-0.003	43.597	0.002	0.002	0.000	0.000	0.000	0.000
261	B	261	LEU	0	-0.058	-0.030	41.183	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.845	0.912	35.518	0.145	0.145	0.000	0.000	0.000	0.000
263	B	263	LEU	0	-0.014	-0.002	35.387	-0.006	-0.006	0.000	0.000	0.000	0.000
264	B	264	PRO	0	-0.027	-0.012	32.961	0.002	0.002	0.000	0.000	0.000	0.000
265	B	265	GLY	0	0.004	-0.002	29.686	-0.010	-0.010	0.000	0.000	0.000	0.000
266	B	266	GLN	0	0.010	-0.015	25.760	-0.005	-0.005	0.000	0.000	0.000	0.000
267	B	267	PRO	0	0.017	0.005	27.690	-0.022	-0.022	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.021	0.035	24.320	-0.018	-0.018	0.000	0.000	0.000	0.000
269	B	269	THR	0	0.030	0.003	26.402	0.013	0.013	0.000	0.000	0.000	0.000
270	B	270	MET	0	-0.004	-0.016	28.681	0.016	0.016	0.000	0.000	0.000	0.000
271	B	271	PRO	0	0.035	0.012	29.222	0.014	0.014	0.000	0.000	0.000	0.000
272	B	272	GLU	-1	-0.782	-0.881	25.622	-0.354	-0.354	0.000	0.000	0.000	0.000
273	B	273	LEU	0	-0.058	-0.021	30.154	0.016	0.016	0.000	0.000	0.000	0.000
274	B	274	ALA	0	-0.007	-0.002	33.312	0.015	0.015	0.000	0.000	0.000	0.000
275	B	275	ASP	-1	-0.878	-0.946	32.223	-0.242	-0.242	0.000	0.000	0.000	0.000
276	B	276	ALA	0	-0.011	-0.006	32.596	0.010	0.010	0.000	0.000	0.000	0.000
277	B	277	ILE	0	-0.004	-0.006	34.453	0.014	0.014	0.000	0.000	0.000	0.000
278	B	278	LYS	1	0.907	0.958	36.987	0.181	0.181	0.000	0.000	0.000	0.000
279	B	279	GLN	0	-0.021	-0.013	33.197	0.001	0.001	0.000	0.000	0.000	0.000
280	B	280	SER	0	-0.016	-0.017	37.588	0.006	0.006	0.000	0.000	0.000	0.000
281	B	281	LEU	0	0.017	0.024	39.482	0.010	0.010	0.000	0.000	0.000	0.000
282	B	282	LYS	1	0.849	0.937	40.011	0.163	0.163	0.000	0.000	0.000	0.000

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