FMO DATABASE

FMODB ID: QV7KY

Calculation Name: 2AH5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AH5

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2458751.901533
FMO2-HF: Nuclear repulsion	2377213.285792
FMO2-HF: Total energy	-81538.615741
FMO2-MP2: Total energy	-81778.929944

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.
-24.94	-14.162	6.638	-5.43	-11.99	-0.05

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 : 0.011 / q_NPA : 0.011

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	SER	0	-0.031	-0.017	3.243	-2.467	-0.804	0.014	-0.465	-1.212	0.002
4	A	4	ILE	0	-0.035	0.011	2.625	-0.951	-0.064	0.425	-0.383	-0.930	-0.001
5	A	5	THR	0	-0.014	-0.020	5.705	-0.185	-0.185	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.013	-0.002	8.616	0.109	0.109	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.009	0.019	7.465	-0.144	-0.144	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.033	-0.016	10.121	0.203	0.203	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.037	0.007	12.378	-0.085	-0.085	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.790	-0.894	15.110	-0.355	-0.355	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.067	-0.040	18.136	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.815	-0.921	21.050	-0.307	-0.307	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.021	0.018	22.110	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.002	0.001	16.140	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.010	0.004	16.571	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.011	-0.025	19.887	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.801	-0.879	23.610	-0.257	-0.257	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.032	-0.066	26.011	0.020	0.020	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.027	-0.035	28.425	0.026	0.026	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.001	0.000	30.204	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.051	0.030	32.806	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.063	-0.036	28.514	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.012	0.008	33.064	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.034	-0.039	35.281	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.004	0.010	35.880	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.003	-0.009	33.016	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.034	-0.014	38.301	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.037	-0.012	40.961	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.010	-0.005	40.408	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.029	-0.001	39.249	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.925	0.969	44.389	0.098	0.098	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.978	-0.990	46.210	-0.086	-0.086	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.032	-0.014	44.323	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.040	0.003	48.149	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.046	-0.020	45.229	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.023	-0.025	46.411	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.013	0.002	41.168	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.011	0.009	38.696	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.842	-0.914	37.827	-0.108	-0.108	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.056	-0.002	35.636	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.889	0.953	32.734	0.111	0.111	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.028	0.004	32.958	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.004	0.004	33.711	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.955	0.971	29.640	0.155	0.155	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.024	0.028	29.173	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.037	-0.028	29.713	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.103	-0.034	27.684	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.073	0.034	25.165	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.057	-0.017	25.894	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.019	0.012	27.872	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.022	0.006	30.204	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.901	-0.963	33.359	-0.131	-0.131	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.040	-0.015	31.821	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.059	0.030	32.116	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.024	0.020	34.613	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.018	-0.007	37.230	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.109	-0.068	35.253	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.071	-0.033	38.477	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.008	0.019	41.422	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.027	0.020	43.235	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.996	0.983	42.563	0.059	0.059	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.968	-0.993	44.112	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.044	0.017	45.702	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.036	0.010	38.973	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.008	-0.009	41.122	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.867	-0.938	42.431	-0.086	-0.086	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.039	0.015	41.173	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.014	-0.008	37.056	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.013	-0.007	39.231	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.019	0.015	41.529	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.065	0.050	32.680	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.936	0.955	32.400	0.161	0.161	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.092	-0.055	38.071	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.036	-0.031	37.688	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.007	-0.010	30.452	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.909	0.948	33.591	0.181	0.181	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.005	0.007	36.909	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.910	0.952	38.515	0.139	0.139	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.028	0.011	35.529	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.040	-0.013	30.989	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.011	-0.011	31.730	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.855	-0.883	33.910	-0.160	-0.160	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.001	-0.009	28.646	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.013	0.008	27.913	0.020	0.020	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.044	0.031	22.560	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.014	0.017	21.282	0.032	0.032	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.006	-0.020	22.537	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.030	-0.026	18.541	0.012	0.012	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.011	0.030	17.753	-0.066	-0.066	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.002	0.001	17.827	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.839	-0.921	16.889	-0.648	-0.648	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.035	-0.012	11.599	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.023	-0.019	13.295	-0.146	-0.146	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.913	-0.956	14.555	-0.605	-0.605	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.944	-0.971	11.066	-1.004	-1.004	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.036	-0.022	8.059	-0.186	-0.186	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.013	-0.017	10.440	-0.095	-0.095	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.067	-0.021	11.793	0.048	0.048	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.079	-0.045	7.157	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.068	-0.032	4.020	-0.992	-0.745	0.000	-0.043	-0.205	0.000
101	A	101	PRO	0	0.025	0.047	10.398	0.123	0.123	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.013	-0.004	11.833	-0.149	-0.149	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.009	0.001	13.933	0.121	0.121	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.022	-0.003	15.761	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.001	-0.010	16.809	0.023	0.023	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.012	0.012	18.932	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.026	0.000	21.844	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.813	0.925	24.887	0.300	0.300	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.867	-0.921	26.549	-0.206	-0.206	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.032	0.002	26.325	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.012	-0.005	27.637	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.043	0.022	29.749	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.039	0.019	24.391	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.004	-0.001	25.900	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.905	-0.951	27.244	-0.231	-0.231	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.056	-0.021	26.173	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.032	0.015	23.769	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.935	0.957	25.448	0.271	0.271	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.043	-0.031	28.260	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.041	-0.014	26.148	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.970	-0.975	26.145	-0.303	-0.303	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.032	0.009	20.828	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.091	-0.047	21.687	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	124	HIS	0	-0.012	-0.017	21.819	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.014	0.011	17.604	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.047	-0.026	16.198	-0.077	-0.077	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.872	-0.931	17.573	-0.592	-0.592	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.063	-0.046	19.364	0.057	0.057	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.044	-0.021	19.659	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.049	-0.043	19.622	0.056	0.056	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.034	-0.003	22.164	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.012	0.002	24.829	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.024	-0.027	27.212	0.011	0.011	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.032	-0.035	29.768	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.944	-0.967	26.578	-0.194	-0.194	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.005	-0.001	24.491	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.018	0.002	26.463	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.029	-0.014	24.588	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.928	0.962	18.392	0.369	0.369	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.047	0.023	19.170	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.849	-0.914	20.083	-0.189	-0.189	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.013	-0.001	20.319	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.027	-0.004	15.196	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	144	HIS	0	0.016	-0.003	17.680	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.003	0.015	19.555	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.003	0.004	17.222	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.014	-0.014	13.057	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.020	-0.012	16.984	0.024	0.024	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.060	-0.025	20.305	0.026	0.026	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.015	0.013	17.202	0.013	0.013	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.090	-0.035	17.579	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.018	0.003	12.401	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.005	-0.006	13.021	0.039	0.039	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.015	0.005	12.146	-0.098	-0.098	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.871	-0.957	8.894	-0.072	-0.072	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.027	-0.011	7.293	0.063	0.063	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.031	0.027	8.764	-0.318	-0.318	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.000	0.001	5.233	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.015	0.000	8.448	0.069	0.069	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.030	-0.011	9.304	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.037	0.006	12.341	0.085	0.085	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.742	-0.870	15.751	-0.399	-0.399	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.005	0.004	18.592	0.072	0.072	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.988	0.975	18.553	0.136	0.136	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.011	-0.022	19.690	0.018	0.018	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.769	-0.878	15.942	-0.453	-0.453	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.041	-0.013	13.562	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.047	-0.036	15.696	0.028	0.028	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.060	0.042	17.795	0.023	0.023	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.012	0.015	12.042	0.018	0.018	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.918	0.963	13.780	0.073	0.073	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.996	-1.017	15.277	-0.125	-0.125	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.055	-0.039	15.156	0.013	0.013	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.014	-0.001	13.263	0.020	0.020	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.043	0.015	10.078	0.040	0.040	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.064	0.047	2.857	-1.499	-0.978	0.024	-0.186	-0.360	0.000
177	A	177	LYS	1	0.846	0.917	7.990	0.290	0.290	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.015	0.010	7.246	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.001	-0.003	10.089	0.089	0.089	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.005	-0.003	13.669	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.014	-0.033	15.852	0.068	0.068	0.000	0.000	0.000	0.000
182	A	182	TRP	0	-0.069	-0.024	14.780	0.028	0.028	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.008	0.010	20.777	0.014	0.014	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.087	-0.038	22.151	0.029	0.029	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.021	0.008	22.112	0.029	0.029	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.925	-0.960	22.517	-0.189	-0.189	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.005	-0.019	18.663	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.026	-0.017	20.005	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.910	-0.950	21.755	-0.145	-0.145	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.023	-0.010	16.767	0.012	0.012	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.025	-0.001	15.639	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.053	-0.016	17.505	0.043	0.043	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.034	-0.012	16.308	0.032	0.032	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.082	-0.045	13.584	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.020	-0.006	11.288	0.016	0.016	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.845	-0.924	5.866	-0.381	-0.381	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.046	-0.030	6.597	-0.042	-0.042	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.034	-0.020	8.614	0.069	0.069	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.009	0.020	12.115	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.062	-0.046	14.096	0.058	0.058	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.930	0.958	16.334	0.351	0.351	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.054	0.027	15.322	-0.059	-0.059	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.029	0.002	13.535	-0.092	-0.092	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.866	-0.926	12.139	-0.508	-0.508	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.007	0.001	9.358	-0.057	-0.057	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.029	0.014	8.042	-0.387	-0.387	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.028	-0.010	6.691	-0.402	-0.402	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.059	-0.038	3.047	-2.153	0.123	0.375	-0.897	-1.754	-0.008
209	A	209	PHE	0	-0.012	-0.018	2.176	-4.086	-1.226	1.794	-1.806	-2.848	-0.015
210	A	210	GLN	0	-0.033	-0.008	2.427	-6.297	-3.973	4.006	-1.650	-4.681	-0.028

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