FMO DATABASE

FMODB ID: 4977N

Calculation Name: 2JG5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JG5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KWK1

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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4154083.982435
FMO2-HF: Nuclear repulsion	4041137.271586
FMO2-HF: Total energy	-112946.710849
FMO2-MP2: Total energy	-113281.046192

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.
-27.207	-27.333	31.635	-12.246	-19.259	-0.076

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 : 0.000 / q_NPA : 0.063

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	TYR	0	0.018	0.000	2.466	-0.895	4.899	3.973	-2.681	-7.085	-0.016
4	A	4	THR	0	-0.010	-0.005	4.157	-0.602	-0.501	0.000	-0.021	-0.081	0.000
5	A	5	VAL	0	-0.003	-0.007	7.808	-0.027	-0.027	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.004	-0.003	10.486	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.023	-0.003	13.730	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.036	0.010	16.453	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	0.021	15.692	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.025	-0.042	17.797	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.033	0.001	19.668	0.043	0.043	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.750	-0.856	22.047	0.203	0.203	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.003	-0.031	23.822	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.017	0.028	26.047	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.042	-0.034	28.704	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.056	0.034	30.442	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.006	-0.020	34.906	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.027	-0.008	38.559	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.906	-0.953	41.749	0.066	0.066	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.000	0.000	39.295	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.928	0.982	42.049	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.041	0.019	42.752	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.891	-0.943	44.690	0.040	0.040	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.037	-0.035	45.374	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.056	-0.015	43.708	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.012	-0.005	40.944	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.919	0.946	40.930	-0.064	-0.064	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.029	0.029	35.918	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.026	-0.017	37.985	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.022	0.014	33.280	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.079	-0.037	30.999	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.026	0.020	24.141	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.907	0.956	24.214	-0.175	-0.175	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.037	0.025	19.245	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.044	0.031	16.222	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.062	0.032	17.280	0.063	0.063	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.064	0.022	17.333	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.796	0.876	15.958	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.076	0.040	12.111	0.047	0.047	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.005	-0.003	11.325	0.251	0.251	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.033	-0.039	12.469	0.162	0.162	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.003	0.006	10.123	0.034	0.034	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.047	0.017	7.112	-0.093	-0.093	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.851	0.932	9.485	-0.512	-0.512	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.007	0.011	12.539	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.026	-0.014	7.281	-0.095	-0.095	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.828	0.913	7.099	-1.282	-1.282	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.061	-0.031	10.034	-0.182	-0.182	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.056	-0.035	12.533	-0.163	-0.163	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.851	-0.892	11.061	0.632	0.632	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.045	-0.009	6.944	0.037	0.037	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.814	-0.896	3.128	1.263	1.672	0.030	-0.078	-0.360	0.000
53	A	53	SER	0	-0.003	-0.005	3.019	0.123	0.343	1.760	-0.788	-1.192	-0.001
54	A	54	THR	0	-0.027	-0.045	2.299	-7.147	-12.528	13.341	-3.453	-4.506	-0.003
55	A	55	ALA	0	-0.002	0.010	4.394	-1.829	-1.909	0.016	0.200	-0.136	0.002
56	A	56	LEU	0	0.000	-0.004	6.144	-0.307	-0.307	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.034	0.000	9.199	0.035	0.035	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.035	-0.009	12.908	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.022	-0.008	15.755	0.047	0.047	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.093	0.042	17.488	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.020	0.021	20.948	0.021	0.021	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.016	-0.016	22.366	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.014	-0.013	22.257	0.024	0.024	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.045	0.029	18.915	0.036	0.036	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.813	0.888	17.561	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.026	0.018	17.894	0.036	0.036	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.009	0.002	14.953	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.016	0.014	12.988	0.085	0.085	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.843	-0.923	13.631	0.358	0.358	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.116	-0.057	15.755	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.038	-0.014	10.301	0.027	0.027	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.001	-0.007	11.350	0.123	0.123	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.082	-0.056	12.367	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.056	-0.012	12.100	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.005	-0.009	9.811	0.102	0.102	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.040	-0.008	7.129	0.053	0.053	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.029	0.013	2.627	-2.670	-2.074	1.563	-0.668	-1.491	-0.009
78	A	78	SER	0	-0.010	-0.013	6.360	0.521	0.521	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.025	-0.018	6.897	-0.217	-0.217	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.004	0.014	9.222	-0.122	-0.122	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.020	0.003	12.218	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.789	-0.879	14.739	0.106	0.106	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.040	-0.037	17.934	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.881	-0.933	20.980	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.894	-0.936	24.057	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.891	-0.965	23.599	0.095	0.095	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.016	-0.002	19.111	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.852	0.939	20.977	-0.135	-0.135	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.004	-0.017	23.447	0.025	0.025	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.030	-0.008	23.192	-0.039	-0.039	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.016	-0.012	26.750	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.785	0.879	24.326	-0.190	-0.190	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.002	0.009	29.921	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.872	0.925	29.282	-0.166	-0.166	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.004	-0.021	34.341	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.031	-0.003	37.650	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.016	-0.017	37.515	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.771	-0.856	30.842	0.156	0.156	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.058	-0.040	33.338	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.806	-0.868	26.709	0.163	0.163	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.025	-0.017	30.313	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.016	-0.026	26.319	0.020	0.020	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.022	0.025	27.056	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.025	-0.005	26.369	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.004	0.006	23.446	0.015	0.015	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.014	0.008	21.832	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.025	-0.006	24.019	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.050	-0.024	19.597	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.017	-0.027	22.841	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.036	0.004	21.880	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.047	0.028	21.101	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.020	0.022	18.713	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.035	0.016	16.693	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.883	-0.962	16.662	-0.261	-0.261	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.054	-0.036	15.264	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.021	0.018	10.976	-0.078	-0.078	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.003	-0.004	12.016	-0.143	-0.143	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.020	-0.006	13.435	-0.105	-0.105	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.018	-0.016	8.582	-0.087	-0.087	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.014	0.005	8.517	-0.327	-0.327	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.868	0.924	9.932	0.379	0.379	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.111	-0.051	9.073	0.183	0.183	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.025	0.010	5.557	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.031	-0.041	4.613	1.033	1.122	-0.001	-0.003	-0.085	0.000
125	A	125	SER	0	-0.011	-0.035	6.894	-0.260	-0.260	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.974	-0.975	5.183	-0.272	-0.272	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.796	-0.858	1.851	-18.125	-20.462	10.951	-4.618	-3.995	-0.049
128	A	128	ILE	0	-0.017	-0.009	3.845	2.337	2.800	0.002	-0.136	-0.328	0.000
129	A	129	VAL	0	-0.015	-0.008	5.222	-0.456	-0.456	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.011	0.010	7.640	0.227	0.227	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.002	-0.001	9.861	0.188	0.188	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.035	0.008	12.463	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.003	-0.009	14.925	0.072	0.072	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.000	0.002	17.928	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.040	-0.012	19.912	0.015	0.015	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.044	-0.005	20.195	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.027	-0.014	23.091	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.055	-0.006	23.834	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.032	0.000	18.479	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.008	0.004	20.936	0.012	0.012	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.052	0.022	22.007	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.862	-0.919	22.632	-0.196	-0.196	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.001	-0.004	17.921	-0.037	-0.037	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.001	-0.034	16.030	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.031	0.016	17.044	-0.062	-0.062	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.058	-0.051	18.534	-0.061	-0.061	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.020	0.003	11.985	-0.056	-0.056	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.009	0.009	14.040	-0.121	-0.121	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.026	-0.019	15.771	-0.066	-0.066	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.009	-0.002	12.552	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.018	-0.016	10.338	-0.070	-0.070	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.013	-0.003	12.428	-0.080	-0.080	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.075	-0.033	15.177	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.001	0.003	9.680	0.094	0.094	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.040	0.036	10.542	-0.109	-0.109	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.011	0.004	7.596	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.819	0.891	7.990	1.906	1.906	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.025	0.028	9.651	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.016	-0.007	11.445	0.121	0.121	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.013	-0.004	12.876	0.022	0.022	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.813	-0.893	15.576	0.156	0.156	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.008	-0.004	17.635	0.037	0.037	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.813	-0.892	20.160	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.894	0.921	23.574	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.926	-0.962	25.164	-0.084	-0.084	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.007	0.008	20.691	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.005	0.011	20.563	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.807	-0.901	21.638	-0.142	-0.142	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.104	-0.060	21.487	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.026	-0.003	17.270	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.024	0.010	19.821	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.020	-0.020	21.757	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.041	-0.016	17.608	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.012	0.018	17.022	-0.068	-0.068	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.002	0.019	15.316	-0.075	-0.075	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.018	0.016	10.856	0.050	0.050	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.007	-0.007	13.392	0.095	0.095	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.036	0.022	16.361	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.804	0.889	18.759	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.061	0.055	20.524	0.025	0.025	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.005	-0.020	23.983	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.842	0.895	26.964	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.838	-0.901	30.294	0.023	0.023	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.845	-0.914	25.536	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.037	0.019	28.115	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.800	-0.882	30.685	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.034	-0.018	31.823	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.054	-0.017	25.352	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.012	-0.007	29.860	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.087	-0.037	34.519	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.038	-0.009	35.856	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.019	-0.015	37.542	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.030	-0.026	32.813	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.019	-0.016	36.244	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.008	-0.017	36.894	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.723	-0.870	33.107	0.019	0.019	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.015	0.005	32.796	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.842	-0.899	34.227	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.007	0.006	28.932	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.012	0.014	29.412	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.847	0.931	29.959	0.021	0.021	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.008	-0.016	31.494	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.039	0.021	27.327	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.794	0.844	26.440	0.063	0.063	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	0.001	27.840	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.024	-0.014	25.056	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.004	0.009	22.765	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.936	-0.970	24.606	-0.149	-0.149	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.731	0.845	26.903	0.115	0.115	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.001	0.006	23.282	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.039	-0.007	20.059	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.057	-0.041	14.183	0.036	0.036	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.012	-0.006	17.519	0.047	0.047	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.025	-0.022	19.814	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.020	-0.007	18.344	0.021	0.021	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.007	0.004	22.103	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.003	-0.012	24.190	0.011	0.011	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.001	-0.025	25.979	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.019	0.027	28.297	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.001	-0.009	29.147	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.898	-0.946	31.469	0.061	0.061	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.004	0.011	28.076	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.055	-0.038	24.830	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.022	-0.016	26.338	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.017	-0.017	18.507	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.075	-0.044	23.178	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.742	-0.835	20.741	-0.177	-0.177	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.871	0.929	23.181	0.176	0.176	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.959	-0.973	22.787	-0.116	-0.116	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.006	0.004	23.412	0.015	0.015	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.000	-0.039	25.824	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.007	0.004	22.784	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.844	0.928	26.448	-0.034	-0.034	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.013	0.002	25.328	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.007	-0.013	27.453	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.018	-0.010	27.598	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.020	0.016	28.794	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.008	-0.003	31.247	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.019	-0.002	33.532	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.890	0.946	34.020	-0.121	-0.121	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.044	0.025	29.788	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.107	-0.037	29.175	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	ASN	0	0.015	-0.012	26.981	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.071	0.036	25.991	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.004	0.018	22.457	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.043	0.025	19.662	0.018	0.018	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.027	-0.024	19.304	0.021	0.021	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.007	-0.001	20.476	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.727	-0.868	15.639	0.297	0.297	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.037	-0.010	15.462	0.075	0.075	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.050	-0.019	16.767	0.015	0.015	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.019	-0.012	12.918	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.014	0.007	12.119	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.058	0.004	12.801	0.046	0.046	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.031	0.010	14.935	0.010	0.010	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.006	-0.001	8.632	-0.059	-0.059	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.053	0.021	10.074	-0.016	-0.016	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.005	0.009	11.100	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.002	-0.009	10.030	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.032	-0.015	7.119	-0.079	-0.079	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.059	-0.040	8.608	0.105	0.105	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.016	-0.002	11.413	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.082	-0.033	13.206	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.025	-0.038	15.694	-0.033	-0.033	0.000	0.000	0.000	0.000
265	A	265	ILE	0	0.087	0.047	17.590	0.030	0.030	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.814	-0.898	18.797	0.028	0.028	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.838	0.913	19.565	-0.114	-0.114	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.025	0.021	15.564	0.041	0.041	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.055	0.007	17.306	0.036	0.036	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.004	-0.009	20.079	0.019	0.019	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.015	0.010	14.711	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.006	0.016	18.033	0.034	0.034	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.044	0.012	18.998	0.018	0.018	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.018	0.012	21.675	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	CYS	0	-0.032	0.004	17.919	0.028	0.028	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.002	0.008	20.064	0.010	0.010	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.056	-0.048	21.928	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.017	-0.015	22.107	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	279	THR	0	0.003	0.017	20.804	0.012	0.012	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.008	0.016	23.116	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.094	-0.052	26.364	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.819	-0.908	23.950	0.281	0.281	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-1.007	-1.018	26.332	0.178	0.178	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.916	-0.941	20.843	0.350	0.350	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.090	-0.059	16.141	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.011	0.002	19.702	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	THR	0	0.026	0.016	19.114	0.045	0.045	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.805	0.866	15.171	-0.584	-0.584	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.899	-0.956	19.582	0.291	0.291	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.043	-0.008	23.038	-0.035	-0.035	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.052	0.019	17.887	-0.027	-0.027	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.807	-0.886	19.296	0.339	0.339	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.875	0.934	22.913	-0.241	-0.241	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.040	0.025	25.095	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.830	0.888	18.457	-0.361	-0.361	0.000	0.000	0.000	0.000
296	A	296	SER	0	-0.083	-0.035	24.308	-0.017	-0.017	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.075	-0.047	27.288	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.019	-0.001	24.847	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.015	0.015	27.653	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.017	-0.001	24.496	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.068	-0.040	28.170	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.031	0.027	27.355	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.072	-0.031	29.406	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.811	-0.856	29.978	-0.053	-0.053	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.008	0.015	29.145	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.978	-0.987	26.462	-0.027	-0.027	0.000	0.000	0.000	0.000

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