FMO DATABASE

FMODB ID: 5JNYZ

Calculation Name: 2I9D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I9D

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A336

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2664793.820007
FMO2-HF: Nuclear repulsion	2578862.605252
FMO2-HF: Total energy	-85931.214755
FMO2-MP2: Total energy	-86185.018915

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.
-13.322	-6.554	5.101	-6.013	-5.856	-0.052

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 : -0.026 / q_NPA : -0.016

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	GLN	0	-0.022	-0.003	3.569	-0.287	1.899	0.001	-1.160	-1.027	-0.001
4	A	4	ILE	0	-0.013	-0.013	6.204	0.171	0.171	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.016	0.004	9.303	-0.112	-0.112	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.866	-0.929	12.070	0.027	0.027	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.047	-0.045	15.055	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.916	-0.945	17.788	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.081	-0.045	17.629	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.031	0.003	16.356	0.028	0.028	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.904	-0.958	18.006	-0.121	-0.121	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.765	0.858	18.806	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.941	1.001	20.738	0.017	0.017	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.901	-0.968	21.499	0.041	0.041	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.026	-0.016	22.708	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.012	-0.003	18.482	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.037	0.019	22.225	0.035	0.035	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.034	0.007	24.595	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.001	-0.018	24.257	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.868	0.943	20.192	-0.120	-0.120	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.047	0.013	24.883	0.019	0.019	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.029	-0.008	27.219	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.027	-0.011	27.607	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.063	0.022	27.453	0.020	0.020	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.009	0.020	23.555	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.003	0.014	22.724	0.017	0.017	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.039	-0.010	24.672	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.009	-0.016	25.301	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.015	-0.002	25.754	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.004	-0.011	27.591	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.005	0.013	28.562	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.960	-0.986	30.167	0.039	0.039	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.009	0.021	26.611	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.919	-0.973	30.070	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.029	-0.028	29.472	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.012	-0.011	30.829	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.049	0.012	31.535	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.022	-0.022	27.573	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.979	0.997	29.477	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.034	-0.018	32.325	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.899	0.954	27.035	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.022	0.034	29.524	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.950	0.974	30.945	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.057	-0.028	34.259	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.017	-0.002	30.542	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.003	0.009	32.012	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.005	0.004	26.706	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.038	0.005	26.948	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.011	-0.028	27.238	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.014	0.005	23.153	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.069	0.040	21.565	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.045	-0.026	22.320	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.010	-0.005	23.205	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.014	0.009	19.287	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.021	0.021	16.265	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.034	-0.013	18.208	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.017	0.003	18.482	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.004	0.017	12.957	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.859	0.933	14.236	0.110	0.110	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.013	-0.013	15.093	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.013	-0.006	14.236	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.011	-0.012	9.467	0.041	0.041	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.851	-0.931	11.549	-0.246	-0.246	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.054	-0.005	14.178	-0.047	-0.047	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.042	0.025	12.129	0.042	0.042	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.837	-0.940	12.748	-0.096	-0.096	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.059	-0.042	14.694	0.046	0.046	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.879	0.953	7.986	0.474	0.474	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.026	-0.001	10.056	0.013	0.013	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.762	0.881	10.659	-0.437	-0.437	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.034	-0.011	12.811	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.707	-0.843	9.201	1.163	1.163	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.018	0.020	11.650	-0.109	-0.109	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.846	-0.901	13.359	0.603	0.603	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.045	-0.025	15.759	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.817	0.890	10.576	-0.738	-0.738	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.006	0.004	13.279	0.053	0.053	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.017	0.003	8.278	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.022	-0.007	8.112	0.052	0.052	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.016	-0.021	4.885	-0.747	-0.747	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.897	-0.960	2.219	-17.644	-13.289	5.101	-4.819	-4.637	-0.051
82	A	82	THR	0	-0.076	-0.052	4.139	-0.508	-0.281	-0.001	-0.034	-0.192	0.000
83	A	83	ILE	0	-0.053	-0.002	6.036	0.517	0.517	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.745	-0.838	9.175	1.068	1.068	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.068	-0.038	11.244	-0.069	-0.069	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.064	0.046	15.014	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.026	-0.044	17.287	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.012	0.013	20.877	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.004	0.009	23.132	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.894	0.954	25.956	-0.096	-0.096	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.016	0.006	28.550	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.921	0.962	31.207	-0.123	-0.123	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.854	-0.950	34.844	0.087	0.087	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.064	-0.029	36.501	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.016	-0.009	34.140	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.896	0.965	30.596	-0.145	-0.145	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.024	0.018	25.805	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.010	-0.001	22.669	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.037	-0.020	19.876	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.004	0.002	19.499	0.026	0.026	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.834	0.887	8.435	-1.489	-1.489	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.050	-0.025	15.467	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.028	0.029	11.653	0.082	0.082	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.035	-0.016	10.064	-0.204	-0.204	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.030	0.016	11.298	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.021	-0.035	12.831	0.046	0.046	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.846	-0.881	14.463	-0.099	-0.099	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.030	-0.018	17.783	0.029	0.029	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.879	-0.936	20.033	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.039	-0.051	16.090	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.000	0.002	15.572	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.020	-0.002	17.807	0.028	0.028	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.056	-0.046	20.858	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.865	-0.948	15.728	0.196	0.196	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.014	0.003	19.251	0.022	0.022	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.885	0.934	20.334	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.004	0.005	21.070	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.019	0.020	16.915	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.062	-0.048	21.486	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.931	-0.968	24.527	0.078	0.078	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.044	-0.014	23.415	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.065	-0.017	23.752	0.013	0.013	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.024	0.007	25.119	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.925	-0.974	28.172	0.099	0.099	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.961	-1.000	31.020	0.127	0.127	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.002	-0.003	27.800	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.898	-0.952	25.581	0.230	0.230	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.048	-0.032	25.266	0.012	0.012	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.010	-0.007	22.971	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.017	0.033	21.823	0.027	0.027	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.043	0.023	18.146	0.026	0.026	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.847	-0.936	17.088	0.412	0.412	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.026	-0.026	17.477	0.049	0.049	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.959	-0.962	15.193	0.518	0.518	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.772	-0.891	12.046	1.033	1.033	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.085	-0.047	13.091	0.092	0.092	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.102	-0.053	15.309	0.014	0.014	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.924	-0.960	10.562	1.091	1.091	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.122	-0.051	10.892	0.170	0.170	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.804	-0.883	7.736	2.405	2.405	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.023	-0.041	9.320	-0.251	-0.251	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.039	0.023	7.731	-0.282	-0.282	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.015	-0.020	8.781	0.097	0.097	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.042	-0.025	12.009	-0.122	-0.122	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.044	0.035	15.392	0.024	0.024	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.017	-0.006	18.593	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.015	0.007	21.518	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.017	0.007	24.940	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.008	-0.011	27.549	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.001	0.003	30.559	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.901	-0.954	32.597	0.064	0.064	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.036	-0.021	34.447	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.042	0.004	34.284	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.015	0.009	29.226	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.006	-0.018	34.442	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.033	-0.027	32.764	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.011	0.021	29.055	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.002	0.002	29.352	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.020	0.005	25.970	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.001	-0.004	25.787	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.052	-0.053	24.793	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.920	-0.941	21.061	0.329	0.329	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.950	0.981	18.489	-0.398	-0.398	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.921	0.954	24.569	-0.141	-0.141	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.012	0.011	20.035	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.019	-0.017	21.096	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.016	-0.027	19.954	0.018	0.018	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.028	0.020	15.096	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.013	-0.008	13.915	0.054	0.054	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.063	-0.030	15.316	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.019	0.034	18.256	0.025	0.025	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.000	-0.018	19.121	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.009	0.009	22.842	0.012	0.012	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.037	0.023	25.739	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.016	0.004	27.451	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.880	0.927	31.188	-0.054	-0.054	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.005	-0.007	32.557	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.066	-0.048	34.277	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.015	-0.001	37.424	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.969	0.973	38.260	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.918	-0.955	40.379	0.010	0.010	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.019	-0.007	42.440	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.928	0.971	37.222	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.057	-0.017	33.737	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.103	0.045	33.322	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.024	-0.014	27.491	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.011	0.026	30.759	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.023	-0.008	24.141	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.019	0.031	27.033	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.014	-0.008	20.270	0.009	0.009	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.028	0.023	22.980	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.000	0.014	19.337	0.025	0.025	0.000	0.000	0.000	0.000
193	A	193	HIS	0	0.106	0.055	19.162	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	194	HIS	1	0.885	0.932	20.790	-0.076	-0.076	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.007	-0.001	21.193	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.012	-0.001	15.734	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.013	0.025	17.405	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.821	-0.899	20.894	0.024	0.024	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.030	-0.005	24.010	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.007	0.002	23.087	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	HIS	0	0.102	0.044	19.960	0.011	0.011	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.027	0.015	21.692	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.022	-0.012	23.653	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.013	-0.007	20.767	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.039	0.011	17.905	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.010	-0.024	21.467	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.922	0.978	24.791	0.029	0.029	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.893	0.961	18.215	0.099	0.099	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.016	0.004	21.247	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.847	-0.926	23.163	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.908	-0.941	24.530	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.060	-0.031	19.017	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.012	-0.004	24.547	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.890	0.981	27.370	0.041	0.041	0.000	0.000	0.000	0.000

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