FMO DATABASE

FMODB ID: JL899

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3734316.849368
FMO2-HF: Nuclear repulsion	3625358.600342
FMO2-HF: Total energy	-108958.249026
FMO2-MP2: Total energy	-109277.116388

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.
-12.153	-7.44	0.823	-2.386	-3.15	-0.006

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 : -0.034 / q_NPA : -0.019

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	0.003	0.023	3.806	-1.409	0.866	-0.033	-1.230	-1.012	0.004
4	B	4	LYS	1	0.808	0.883	6.093	-0.636	-0.636	0.000	0.000	0.000	0.000
5	B	5	PHE	0	0.012	-0.005	8.044	-0.023	-0.023	0.000	0.000	0.000	0.000
6	B	6	GLU	-1	-0.762	-0.855	10.534	0.459	0.459	0.000	0.000	0.000	0.000
7	B	7	ASN	0	-0.026	-0.006	13.162	0.022	0.022	0.000	0.000	0.000	0.000
8	B	8	VAL	0	-0.104	-0.028	14.558	-0.007	-0.007	0.000	0.000	0.000	0.000
9	B	9	SER	0	0.020	0.012	17.384	-0.011	-0.011	0.000	0.000	0.000	0.000
10	B	10	TYR	0	-0.055	-0.040	21.115	-0.001	-0.001	0.000	0.000	0.000	0.000
11	B	11	VAL	0	0.055	0.029	23.261	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	12	TYR	0	0.003	-0.006	27.016	-0.001	-0.001	0.000	0.000	0.000	0.000
13	B	13	SER	0	-0.020	-0.018	29.678	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	14	PRO	0	-0.015	-0.008	30.153	0.003	0.003	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.012	0.006	29.747	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	16	SER	0	-0.086	-0.048	28.813	0.010	0.010	0.000	0.000	0.000	0.000
17	B	17	PRO	0	0.039	-0.001	25.342	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.024	0.005	27.165	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	19	GLU	-1	-0.865	-0.915	30.103	0.025	0.025	0.000	0.000	0.000	0.000
20	B	20	ALA	0	-0.030	-0.025	28.228	0.002	0.002	0.000	0.000	0.000	0.000
21	B	21	ILE	0	-0.044	-0.011	28.192	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.014	0.012	26.244	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	LEU	0	-0.061	-0.018	19.613	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	24	ASP	-1	-0.761	-0.887	22.260	0.052	0.052	0.000	0.000	0.000	0.000
25	B	25	GLN	0	-0.039	-0.013	19.907	0.005	0.005	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.016	-0.002	16.887	0.005	0.005	0.000	0.000	0.000	0.000
27	B	27	ASN	0	0.025	0.002	13.986	0.011	0.011	0.000	0.000	0.000	0.000
28	B	28	PHE	0	0.004	-0.004	11.899	-0.025	-0.025	0.000	0.000	0.000	0.000
29	B	29	SER	0	0.034	-0.002	6.944	0.325	0.325	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.034	0.001	8.101	0.041	0.041	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.795	-0.898	5.856	-2.168	-2.168	0.000	0.000	0.000	0.000
32	B	32	GLU	-1	-0.917	-0.956	2.447	-9.592	-7.211	0.857	-1.154	-2.084	-0.010
33	B	33	GLY	0	0.050	0.042	5.190	0.656	0.713	-0.001	-0.002	-0.054	0.000
34	B	34	LYS	1	0.831	0.911	8.638	1.654	1.654	0.000	0.000	0.000	0.000
35	B	35	PHE	0	0.014	0.012	10.754	0.048	0.048	0.000	0.000	0.000	0.000
36	B	36	ILE	0	0.010	0.007	10.611	0.052	0.052	0.000	0.000	0.000	0.000
37	B	37	ALA	0	0.006	0.007	14.923	0.048	0.048	0.000	0.000	0.000	0.000
38	B	38	LEU	0	-0.015	-0.008	18.065	0.008	0.008	0.000	0.000	0.000	0.000
39	B	39	VAL	0	0.015	-0.012	19.857	0.023	0.023	0.000	0.000	0.000	0.000
40	B	40	GLY	0	0.050	0.007	23.150	0.009	0.009	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.039	0.034	25.866	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	42	THR	0	0.055	0.013	28.539	-0.006	-0.006	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.002	0.009	29.372	0.008	0.008	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.030	-0.005	25.319	0.005	0.005	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.064	0.026	24.566	0.009	0.009	0.000	0.000	0.000	0.000
46	B	46	LYS	1	0.850	0.951	21.815	0.181	0.181	0.000	0.000	0.000	0.000
47	B	47	SER	0	0.034	0.018	21.814	-0.016	-0.016	0.000	0.000	0.000	0.000
48	B	48	THR	0	0.017	-0.006	22.812	-0.009	-0.009	0.000	0.000	0.000	0.000
49	B	49	LEU	0	0.026	0.020	16.132	0.005	0.005	0.000	0.000	0.000	0.000
50	B	50	MET	0	0.055	0.032	18.415	-0.018	-0.018	0.000	0.000	0.000	0.000
51	B	51	GLN	0	-0.036	-0.022	18.710	-0.007	-0.007	0.000	0.000	0.000	0.000
52	B	52	HIS	0	-0.038	-0.039	17.060	0.034	0.034	0.000	0.000	0.000	0.000
53	B	53	PHE	0	-0.001	0.017	13.671	0.002	0.002	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.080	0.027	14.877	0.007	0.007	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.041	0.016	17.333	0.030	0.030	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.063	-0.031	19.115	0.023	0.023	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.053	-0.004	21.417	0.017	0.017	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.885	0.946	19.774	0.010	0.010	0.000	0.000	0.000	0.000
59	B	59	PRO	0	0.040	0.013	16.945	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	60	THR	0	0.034	0.013	20.141	0.005	0.005	0.000	0.000	0.000	0.000
61	B	61	SER	0	0.010	0.007	20.492	0.008	0.008	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.005	0.004	16.534	0.023	0.023	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.823	0.888	12.639	-0.206	-0.206	0.000	0.000	0.000	0.000
64	B	64	ILE	0	0.040	0.022	11.257	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	65	GLU	-1	-0.944	-0.941	6.667	0.739	0.739	0.000	0.000	0.000	0.000
66	B	66	ILE	0	-0.022	-0.022	7.749	-0.154	-0.154	0.000	0.000	0.000	0.000
67	B	67	ALA	0	0.028	0.010	7.231	-0.217	-0.217	0.000	0.000	0.000	0.000
68	B	68	GLY	0	0.043	0.035	7.504	0.054	0.054	0.000	0.000	0.000	0.000
69	B	69	TYR	0	-0.063	-0.022	8.366	0.123	0.123	0.000	0.000	0.000	0.000
70	B	70	THR	0	0.048	0.003	10.191	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	71	ILE	0	-0.081	-0.030	12.255	0.007	0.007	0.000	0.000	0.000	0.000
72	B	72	THR	0	-0.034	-0.048	15.112	0.009	0.009	0.000	0.000	0.000	0.000
73	B	73	PRO	0	-0.007	0.008	17.369	-0.019	-0.019	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.860	-0.921	20.278	0.126	0.126	0.000	0.000	0.000	0.000
75	B	75	THR	0	-0.071	-0.018	17.939	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	76	GLY	0	0.035	0.013	20.485	-0.015	-0.015	0.000	0.000	0.000	0.000
77	B	77	ASN	0	0.046	-0.005	21.732	-0.012	-0.012	0.000	0.000	0.000	0.000
78	B	78	LYS	1	0.961	0.981	22.554	-0.046	-0.046	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.005	-0.005	19.798	0.003	0.003	0.000	0.000	0.000	0.000
80	B	80	LEU	0	0.044	0.032	18.610	-0.010	-0.010	0.000	0.000	0.000	0.000
81	B	81	LYS	1	0.847	0.924	19.247	0.071	0.071	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.849	-0.935	16.747	-0.100	-0.100	0.000	0.000	0.000	0.000
83	B	83	LEU	0	0.007	0.012	13.591	-0.020	-0.020	0.000	0.000	0.000	0.000
84	B	84	ARG	1	0.860	0.922	15.375	0.064	0.064	0.000	0.000	0.000	0.000
85	B	85	ARG	1	0.923	1.000	16.803	0.241	0.241	0.000	0.000	0.000	0.000
86	B	86	LYS	1	0.859	0.939	11.516	0.150	0.150	0.000	0.000	0.000	0.000
87	B	87	VAL	0	0.008	0.010	12.265	-0.075	-0.075	0.000	0.000	0.000	0.000
88	B	88	SER	0	0.038	0.024	14.883	0.073	0.073	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.072	-0.030	17.970	-0.034	-0.034	0.000	0.000	0.000	0.000
90	B	90	ALA	0	0.002	0.005	20.258	0.020	0.020	0.000	0.000	0.000	0.000
91	B	91	PHE	0	-0.020	-0.022	23.348	-0.007	-0.007	0.000	0.000	0.000	0.000
92	B	92	GLN	0	-0.024	-0.021	25.932	0.007	0.007	0.000	0.000	0.000	0.000
93	B	93	PHE	0	-0.079	-0.035	28.453	0.010	0.010	0.000	0.000	0.000	0.000
94	B	94	SER	0	0.052	0.031	27.605	0.009	0.009	0.000	0.000	0.000	0.000
95	B	95	GLU	-1	-0.766	-0.864	29.895	-0.133	-0.133	0.000	0.000	0.000	0.000
96	B	96	ALA	0	-0.012	-0.013	33.016	0.008	0.008	0.000	0.000	0.000	0.000
97	B	97	GLN	0	-0.071	-0.041	26.881	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	98	LEU	0	-0.061	-0.003	32.026	0.003	0.003	0.000	0.000	0.000	0.000
99	B	99	PHE	0	-0.052	-0.030	32.181	0.008	0.008	0.000	0.000	0.000	0.000
100	B	100	GLU	-1	-0.878	-0.938	34.909	-0.067	-0.067	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.036	-0.009	37.009	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	102	THR	0	0.007	-0.032	38.179	0.002	0.002	0.000	0.000	0.000	0.000
103	B	103	VAL	0	0.049	0.052	34.286	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	104	LEU	0	-0.010	-0.014	33.013	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	105	LYS	1	0.936	0.973	33.430	0.071	0.071	0.000	0.000	0.000	0.000
106	B	106	ASP	-1	-0.838	-0.929	32.459	-0.111	-0.111	0.000	0.000	0.000	0.000
107	B	107	VAL	0	-0.026	-0.016	28.273	-0.007	-0.007	0.000	0.000	0.000	0.000
108	B	108	GLU	-1	-0.851	-0.954	28.434	-0.105	-0.105	0.000	0.000	0.000	0.000
109	B	109	TYR	0	-0.056	-0.015	28.989	0.003	0.003	0.000	0.000	0.000	0.000
110	B	110	GLY	0	0.013	0.021	25.777	0.003	0.003	0.000	0.000	0.000	0.000
111	B	111	PRO	0	0.014	0.006	24.355	0.001	0.001	0.000	0.000	0.000	0.000
112	B	112	ARG	1	0.862	0.913	25.417	0.081	0.081	0.000	0.000	0.000	0.000
113	B	113	ASN	0	-0.086	-0.044	27.196	0.005	0.005	0.000	0.000	0.000	0.000
114	B	114	PHE	0	-0.013	-0.010	21.466	0.010	0.010	0.000	0.000	0.000	0.000
115	B	115	GLY	0	-0.115	-0.061	22.433	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	116	PHE	0	-0.019	0.024	21.332	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	117	SER	0	-0.086	-0.073	25.830	0.010	0.010	0.000	0.000	0.000	0.000
118	B	118	GLU	-1	-0.812	-0.901	29.146	-0.078	-0.078	0.000	0.000	0.000	0.000
119	B	119	ASP	-1	-0.917	-0.961	31.368	-0.072	-0.072	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.801	-0.895	25.683	-0.100	-0.100	0.000	0.000	0.000	0.000
121	B	121	ALA	0	-0.011	-0.001	27.242	-0.015	-0.015	0.000	0.000	0.000	0.000
122	B	122	ARG	1	0.994	1.006	28.835	0.080	0.080	0.000	0.000	0.000	0.000
123	B	123	GLU	-1	-0.943	-0.962	28.591	-0.128	-0.128	0.000	0.000	0.000	0.000
124	B	124	ALA	0	-0.002	0.008	24.946	-0.011	-0.011	0.000	0.000	0.000	0.000
125	B	125	ALA	0	0.044	0.009	26.893	-0.014	-0.014	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.027	-0.020	29.217	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	127	LYS	1	0.808	0.904	21.674	0.258	0.258	0.000	0.000	0.000	0.000
128	B	128	TRP	0	-0.040	-0.064	20.477	-0.021	-0.021	0.000	0.000	0.000	0.000
129	B	129	LEU	0	0.012	0.019	26.786	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	130	LYS	1	0.798	0.895	30.288	0.136	0.136	0.000	0.000	0.000	0.000
131	B	131	LYS	1	0.882	0.969	21.579	0.313	0.313	0.000	0.000	0.000	0.000
132	B	132	VAL	0	-0.055	-0.017	26.799	-0.012	-0.012	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.008	0.003	28.073	0.006	0.006	0.000	0.000	0.000	0.000
134	B	134	LEU	0	-0.053	-0.024	31.447	0.008	0.008	0.000	0.000	0.000	0.000
135	B	135	LYN	0	0.045	0.010	34.278	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.845	-0.935	36.100	-0.119	-0.119	0.000	0.000	0.000	0.000
137	B	137	ASP	-1	-0.931	-0.959	37.705	-0.079	-0.079	0.000	0.000	0.000	0.000
138	B	138	LEU	0	-0.013	-0.004	37.644	0.003	0.003	0.000	0.000	0.000	0.000
139	B	139	ILE	0	-0.010	-0.004	34.389	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.921	-0.976	37.939	-0.078	-0.078	0.000	0.000	0.000	0.000
141	B	141	HIS	0	-0.083	-0.049	39.550	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	142	SER	0	-0.005	-0.018	40.375	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	143	PRO	0	0.065	0.028	36.677	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	PHE	0	-0.042	-0.020	38.604	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.933	-0.930	41.055	-0.068	-0.068	0.000	0.000	0.000	0.000
146	B	146	LEU	0	-0.066	-0.020	37.028	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.032	-0.042	39.375	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	148	GLY	0	0.062	0.009	38.049	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	149	GLY	0	0.006	0.003	35.152	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	150	GLN	0	0.020	0.020	33.878	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	151	MET	0	0.039	0.035	34.231	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.775	0.853	29.263	0.150	0.150	0.000	0.000	0.000	0.000
153	B	153	ARG	1	0.806	0.909	29.605	0.153	0.153	0.000	0.000	0.000	0.000
154	B	154	VAL	0	0.039	0.026	29.310	-0.010	-0.010	0.000	0.000	0.000	0.000
155	B	155	ALA	0	0.034	0.023	29.120	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	156	LEU	0	-0.007	-0.012	23.936	-0.011	-0.011	0.000	0.000	0.000	0.000
157	B	157	ALA	0	0.015	-0.004	24.989	-0.016	-0.016	0.000	0.000	0.000	0.000
158	B	158	GLY	0	0.006	0.009	26.141	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	159	VAL	0	-0.060	-0.033	22.529	0.001	0.001	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.019	-0.018	19.736	-0.025	-0.025	0.000	0.000	0.000	0.000
161	B	161	ALA	0	0.014	0.022	21.757	-0.014	-0.014	0.000	0.000	0.000	0.000
162	B	162	TYR	0	-0.049	-0.037	19.372	0.018	0.018	0.000	0.000	0.000	0.000
163	B	163	GLU	-1	-0.824	-0.891	18.102	-0.295	-0.295	0.000	0.000	0.000	0.000
164	B	164	PRO	0	-0.021	-0.003	15.837	-0.012	-0.012	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.873	-0.934	9.903	-0.573	-0.573	0.000	0.000	0.000	0.000
166	B	166	ILE	0	-0.015	-0.015	8.796	-0.085	-0.085	0.000	0.000	0.000	0.000
167	B	167	ILE	0	0.019	0.024	12.928	0.112	0.112	0.000	0.000	0.000	0.000
168	B	168	CYS	0	-0.041	-0.019	16.423	-0.028	-0.028	0.000	0.000	0.000	0.000
169	B	169	LEU	0	0.004	0.017	18.032	0.048	0.048	0.000	0.000	0.000	0.000
170	B	170	ASP	-1	-0.847	-0.931	21.479	-0.183	-0.183	0.000	0.000	0.000	0.000
171	B	171	GLU	-1	-0.838	-0.898	24.128	-0.178	-0.178	0.000	0.000	0.000	0.000
172	B	172	PRO	0	0.035	0.032	23.239	0.016	0.016	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.063	0.006	26.352	0.013	0.013	0.000	0.000	0.000	0.000
174	B	174	ALA	0	-0.032	-0.014	28.647	0.012	0.012	0.000	0.000	0.000	0.000
175	B	175	GLY	0	-0.001	-0.006	31.264	0.003	0.003	0.000	0.000	0.000	0.000
176	B	176	LEU	0	-0.018	0.010	30.391	0.006	0.006	0.000	0.000	0.000	0.000
177	B	177	ASP	-1	-0.867	-0.937	34.220	-0.139	-0.139	0.000	0.000	0.000	0.000
178	B	178	PRO	0	-0.008	-0.033	34.000	-0.008	-0.008	0.000	0.000	0.000	0.000
179	B	179	MET	0	-0.004	0.004	32.920	-0.010	-0.010	0.000	0.000	0.000	0.000
180	B	180	GLY	0	0.067	0.045	32.355	-0.008	-0.008	0.000	0.000	0.000	0.000
181	B	181	ARG	1	0.807	0.883	27.885	0.182	0.182	0.000	0.000	0.000	0.000
182	B	182	LEU	0	-0.003	0.011	27.664	-0.017	-0.017	0.000	0.000	0.000	0.000
183	B	183	GLU	-1	-0.836	-0.903	27.386	-0.190	-0.190	0.000	0.000	0.000	0.000
184	B	184	MET	0	-0.031	-0.002	25.120	-0.018	-0.018	0.000	0.000	0.000	0.000
185	B	185	MET	0	-0.018	-0.024	23.377	-0.032	-0.032	0.000	0.000	0.000	0.000
186	B	186	GLN	0	-0.032	-0.014	22.529	-0.025	-0.025	0.000	0.000	0.000	0.000
187	B	187	LEU	0	0.026	0.028	22.307	-0.028	-0.028	0.000	0.000	0.000	0.000
188	B	188	PHE	0	0.015	-0.021	19.230	-0.024	-0.024	0.000	0.000	0.000	0.000
189	B	189	LYS	1	0.856	0.933	16.295	0.533	0.533	0.000	0.000	0.000	0.000
190	B	190	ASP	-1	-0.907	-0.940	18.373	-0.382	-0.382	0.000	0.000	0.000	0.000
191	B	191	TYR	0	-0.098	-0.074	15.361	0.004	0.004	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.009	-0.010	12.270	0.086	0.086	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.041	-0.009	13.389	-0.110	-0.110	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.085	-0.035	15.134	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.025	-0.006	10.899	0.016	0.016	0.000	0.000	0.000	0.000
196	B	196	HIS	0	-0.056	-0.013	10.056	-0.127	-0.127	0.000	0.000	0.000	0.000
197	B	197	THR	0	0.006	-0.018	8.394	0.105	0.105	0.000	0.000	0.000	0.000
198	B	198	VAL	0	-0.027	-0.009	11.023	0.155	0.155	0.000	0.000	0.000	0.000
199	B	199	ILE	0	-0.042	-0.026	12.550	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	200	LEU	0	0.040	0.019	16.279	0.043	0.043	0.000	0.000	0.000	0.000
201	B	201	VAL	0	-0.021	-0.022	19.760	0.010	0.010	0.000	0.000	0.000	0.000
202	B	202	THR	0	0.013	-0.019	22.383	0.019	0.019	0.000	0.000	0.000	0.000
203	B	203	HIS	0	-0.028	-0.029	25.333	-0.009	-0.009	0.000	0.000	0.000	0.000
204	B	204	ASN	0	-0.048	-0.019	27.784	0.003	0.003	0.000	0.000	0.000	0.000
205	B	205	MET	0	0.055	0.013	26.029	-0.018	-0.018	0.000	0.000	0.000	0.000
206	B	206	ASP	-1	-0.883	-0.931	26.690	-0.170	-0.170	0.000	0.000	0.000	0.000
207	B	207	ASP	-1	-0.802	-0.893	25.033	-0.246	-0.246	0.000	0.000	0.000	0.000
208	B	208	VAL	0	0.014	0.002	21.336	-0.028	-0.028	0.000	0.000	0.000	0.000
209	B	209	ALA	0	-0.050	-0.036	21.680	-0.027	-0.027	0.000	0.000	0.000	0.000
210	B	210	ASP	-1	-0.917	-0.927	22.913	-0.251	-0.251	0.000	0.000	0.000	0.000
211	B	211	TYR	0	-0.023	-0.019	20.700	-0.010	-0.010	0.000	0.000	0.000	0.000
212	B	212	ALA	0	-0.035	-0.015	17.673	-0.049	-0.049	0.000	0.000	0.000	0.000
213	B	213	ASP	-1	-0.821	-0.911	13.371	-0.793	-0.793	0.000	0.000	0.000	0.000
214	B	214	ASP	-1	-0.931	-0.966	12.734	-0.660	-0.660	0.000	0.000	0.000	0.000
215	B	215	VAL	0	-0.009	-0.004	15.849	-0.015	-0.015	0.000	0.000	0.000	0.000
216	B	216	LEU	0	0.016	0.019	14.438	0.036	0.036	0.000	0.000	0.000	0.000
217	B	217	ALA	0	0.006	-0.003	18.208	0.002	0.002	0.000	0.000	0.000	0.000
218	B	218	LEU	0	-0.012	-0.011	19.644	0.018	0.018	0.000	0.000	0.000	0.000
219	B	219	GLU	-1	-0.881	-0.937	23.187	-0.063	-0.063	0.000	0.000	0.000	0.000
220	B	220	HIS	0	-0.031	-0.030	26.451	0.009	0.009	0.000	0.000	0.000	0.000
221	B	221	GLY	0	0.041	0.035	24.183	0.010	0.010	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.888	0.937	22.479	0.002	0.002	0.000	0.000	0.000	0.000
223	B	223	LEU	0	0.009	0.005	16.242	-0.017	-0.017	0.000	0.000	0.000	0.000
224	B	224	ILE	0	-0.070	-0.026	20.616	0.017	0.017	0.000	0.000	0.000	0.000
225	B	225	LYS	1	0.828	0.911	20.758	0.130	0.130	0.000	0.000	0.000	0.000
226	B	226	HIS	0	-0.046	-0.029	11.772	0.087	0.087	0.000	0.000	0.000	0.000
227	B	227	ALA	0	-0.005	0.005	16.325	0.028	0.028	0.000	0.000	0.000	0.000
228	B	228	SER	0	0.055	-0.002	16.689	-0.021	-0.021	0.000	0.000	0.000	0.000
229	B	229	PRO	0	0.068	0.017	17.837	0.053	0.053	0.000	0.000	0.000	0.000
230	B	230	LYS	1	0.843	0.923	21.053	0.272	0.272	0.000	0.000	0.000	0.000
231	B	231	GLU	-1	-0.859	-0.897	17.933	-0.230	-0.230	0.000	0.000	0.000	0.000
232	B	232	VAL	0	-0.069	-0.023	20.659	0.035	0.035	0.000	0.000	0.000	0.000
233	B	233	PHE	0	0.028	-0.010	23.262	0.023	0.023	0.000	0.000	0.000	0.000
234	B	234	LYS	1	0.835	0.917	25.011	0.123	0.123	0.000	0.000	0.000	0.000
235	B	235	ASP	-1	-0.865	-0.920	26.753	-0.089	-0.089	0.000	0.000	0.000	0.000
236	B	236	SER	0	0.076	0.028	29.513	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	237	GLU	-1	-0.899	-0.967	32.917	-0.050	-0.050	0.000	0.000	0.000	0.000
238	B	238	TRP	0	0.104	0.042	24.677	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	239	LEU	0	-0.027	-0.016	27.671	0.000	0.000	0.000	0.000	0.000	0.000
240	B	240	GLN	0	-0.014	-0.003	30.233	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	241	LYS	1	0.865	0.945	33.315	0.044	0.044	0.000	0.000	0.000	0.000
242	B	242	HIS	1	0.804	0.896	28.412	0.069	0.069	0.000	0.000	0.000	0.000
243	B	243	HIS	0	-0.051	-0.018	31.896	0.000	0.000	0.000	0.000	0.000	0.000
244	B	244	LEU	0	0.010	-0.003	26.024	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	245	ALA	0	-0.004	0.004	30.088	0.007	0.007	0.000	0.000	0.000	0.000
246	B	246	GLU	-1	-0.859	-0.941	29.586	-0.128	-0.128	0.000	0.000	0.000	0.000
247	B	247	PRO	0	0.078	0.071	27.529	0.008	0.008	0.000	0.000	0.000	0.000
248	B	248	ARG	1	0.943	0.950	30.175	0.127	0.127	0.000	0.000	0.000	0.000
249	B	249	SER	0	0.001	-0.009	31.136	0.013	0.013	0.000	0.000	0.000	0.000
250	B	250	ALA	0	0.017	0.016	30.336	0.006	0.006	0.000	0.000	0.000	0.000
251	B	251	ARG	1	0.936	0.959	32.454	0.131	0.131	0.000	0.000	0.000	0.000
252	B	252	PHE	0	-0.071	-0.042	35.743	0.010	0.010	0.000	0.000	0.000	0.000
253	B	253	ALA	0	0.028	0.015	34.356	0.006	0.006	0.000	0.000	0.000	0.000
254	B	254	ALA	0	0.049	0.025	35.649	0.007	0.007	0.000	0.000	0.000	0.000
255	B	255	LYS	1	0.901	0.957	37.375	0.086	0.086	0.000	0.000	0.000	0.000
256	B	256	LEU	0	0.000	-0.014	38.941	0.006	0.006	0.000	0.000	0.000	0.000
257	B	257	GLU	-1	-0.778	-0.879	37.678	-0.087	-0.087	0.000	0.000	0.000	0.000
258	B	258	ALA	0	-0.082	-0.029	40.905	0.005	0.005	0.000	0.000	0.000	0.000
259	B	259	ALA	0	-0.058	-0.028	43.634	0.004	0.004	0.000	0.000	0.000	0.000
260	B	260	GLY	0	-0.026	0.009	43.139	0.002	0.002	0.000	0.000	0.000	0.000
261	B	261	LEU	0	-0.036	-0.031	41.317	0.002	0.002	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.833	0.915	35.580	0.094	0.094	0.000	0.000	0.000	0.000
263	B	263	LEU	0	0.007	0.003	35.332	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	264	PRO	0	-0.071	-0.025	33.292	0.001	0.001	0.000	0.000	0.000	0.000
265	B	265	GLY	0	0.015	0.004	29.999	-0.008	-0.008	0.000	0.000	0.000	0.000
266	B	266	GLN	0	0.008	-0.001	25.752	-0.006	-0.006	0.000	0.000	0.000	0.000
267	B	267	PRO	0	0.028	0.007	27.803	-0.016	-0.016	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.010	0.005	24.572	-0.010	-0.010	0.000	0.000	0.000	0.000
269	B	269	THR	0	0.023	0.002	26.782	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	270	MET	0	0.033	0.004	29.137	0.014	0.014	0.000	0.000	0.000	0.000
271	B	271	PRO	0	0.031	0.008	29.414	0.010	0.010	0.000	0.000	0.000	0.000
272	B	272	GLU	-1	-0.773	-0.886	25.740	-0.231	-0.231	0.000	0.000	0.000	0.000
273	B	273	LEU	0	-0.098	-0.041	30.318	0.011	0.011	0.000	0.000	0.000	0.000
274	B	274	ALA	0	-0.004	-0.011	33.424	0.011	0.011	0.000	0.000	0.000	0.000
275	B	275	ASP	-1	-0.879	-0.938	32.090	-0.155	-0.155	0.000	0.000	0.000	0.000
276	B	276	ALA	0	-0.013	-0.009	32.818	0.008	0.008	0.000	0.000	0.000	0.000
277	B	277	ILE	0	0.009	0.005	34.829	0.009	0.009	0.000	0.000	0.000	0.000
278	B	278	LYS	1	0.905	0.956	37.358	0.112	0.112	0.000	0.000	0.000	0.000
279	B	279	GLN	0	-0.054	-0.044	33.877	0.001	0.001	0.000	0.000	0.000	0.000
280	B	280	SER	0	-0.008	-0.008	37.791	0.003	0.003	0.000	0.000	0.000	0.000
281	B	281	LEU	0	-0.056	0.005	39.521	0.006	0.006	0.000	0.000	0.000	0.000
282	B	282	LYS	1	0.945	0.976	40.329	0.098	0.098	0.000	0.000	0.000	0.000

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