FMO DATABASE

FMODB ID: G6KM1

Calculation Name: 4AO6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AO6

Chain ID: A

ChEMBL ID:

UniProt ID:

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2648927.35566
FMO2-HF: Nuclear repulsion	2563703.002541
FMO2-HF: Total energy	-85224.353118
FMO2-MP2: Total energy	-85471.682361

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:5:MET)

Summations of interaction energy for fragment #1(A:5: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.
-10.231	-21.712	31.793	-10.7	-9.614	-0.061

Interaction energy analysis for fragmet #1(A:5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.012

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	7	TRP	0	-0.040	-0.031	3.814	-0.978	1.359	-0.028	-1.294	-1.016	0.003
4	A	8	ASN	0	-0.143	-0.089	6.870	0.238	0.238	0.000	0.000	0.000	0.000
5	A	9	GLY	0	0.031	0.011	7.160	-0.274	-0.274	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.909	0.968	9.388	0.733	0.733	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.892	-0.931	12.456	-0.736	-0.736	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.912	-0.932	14.586	-0.242	-0.242	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.904	0.933	18.119	0.222	0.222	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.965	0.996	20.841	0.205	0.205	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.009	-0.003	23.400	0.004	0.004	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.002	-0.008	25.043	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	17	VAL	0	0.006	0.009	19.825	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.035	-0.019	16.369	0.038	0.038	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.926	-0.963	15.284	-0.309	-0.309	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.890	0.924	11.288	0.719	0.719	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.063	0.037	10.203	0.034	0.034	0.000	0.000	0.000	0.000
18	A	22	PHE	0	-0.029	-0.021	4.770	-0.324	-0.241	-0.001	-0.004	-0.078	0.000
19	A	23	SER	0	0.016	0.014	4.024	0.270	1.114	-0.001	-0.501	-0.343	-0.001
20	A	24	LEU	0	0.038	0.006	1.782	-7.141	-18.631	31.395	-14.013	-5.892	-0.061
21	A	25	GLU	-1	-0.891	-0.929	2.775	1.043	-3.712	0.184	5.647	-1.076	0.002
22	A	26	VAL	0	-0.030	-0.016	4.713	0.092	0.273	-0.001	-0.009	-0.172	0.000
23	A	27	ASP	-1	-0.968	-0.978	7.357	0.337	0.337	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.041	-0.024	9.410	-0.171	-0.171	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.888	0.945	9.997	-0.885	-0.885	0.000	0.000	0.000	0.000
26	A	30	THR	0	0.027	0.033	7.010	0.421	0.421	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.042	-0.030	6.034	-0.331	-0.331	0.000	0.000	0.000	0.000
28	A	32	PRO	0	0.001	0.007	5.814	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.047	0.013	7.799	0.149	0.149	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.029	-0.004	9.023	-0.196	-0.196	0.000	0.000	0.000	0.000
31	A	35	TYR	0	0.025	0.011	10.519	0.084	0.084	0.000	0.000	0.000	0.000
32	A	36	TRP	0	0.034	0.008	12.517	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.006	-0.007	15.860	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	38	PRO	0	0.039	0.003	17.710	0.004	0.004	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.059	-0.024	20.002	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.926	-0.948	21.676	-0.197	-0.197	0.000	0.000	0.000	0.000
37	A	41	GLY	0	-0.075	-0.019	22.833	0.019	0.019	0.000	0.000	0.000	0.000
38	A	42	SER	0	0.043	-0.013	19.687	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.047	-0.029	18.594	0.012	0.012	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.871	-0.936	19.071	-0.157	-0.157	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.784	0.890	19.686	0.122	0.122	0.000	0.000	0.000	0.000
42	A	46	LEU	0	0.006	0.017	12.774	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	47	VAL	0	-0.026	-0.016	17.306	0.029	0.029	0.000	0.000	0.000	0.000
44	A	48	LEU	0	0.004	0.013	12.934	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.057	-0.032	15.672	0.017	0.017	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.039	0.014	16.464	0.012	0.012	0.000	0.000	0.000	0.000
47	A	51	HIS	0	0.010	-0.016	15.574	0.001	0.001	0.000	0.000	0.000	0.000
48	A	60	GLU	-1	-0.910	-0.953	22.361	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	61	TYR	0	0.043	-0.007	23.400	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	62	ILE	0	0.001	0.007	18.096	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.831	-0.918	20.267	-0.195	-0.195	0.000	0.000	0.000	0.000
52	A	64	GLN	0	-0.030	-0.024	21.411	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	65	VAL	0	0.011	-0.006	22.366	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	66	ALA	0	0.042	0.029	19.165	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	67	LYS	1	0.911	0.963	20.980	0.136	0.136	0.000	0.000	0.000	0.000
56	A	68	LEU	0	-0.046	-0.023	23.541	0.000	0.000	0.000	0.000	0.000	0.000
57	A	69	LEU	0	-0.008	-0.004	20.669	0.004	0.004	0.000	0.000	0.000	0.000
58	A	70	VAL	0	0.059	0.041	19.743	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	71	GLY	0	-0.032	-0.007	22.396	0.000	0.000	0.000	0.000	0.000	0.000
60	A	72	ARG	1	0.727	0.852	25.322	0.091	0.091	0.000	0.000	0.000	0.000
61	A	73	GLY	0	0.022	0.010	23.570	0.006	0.006	0.000	0.000	0.000	0.000
62	A	74	ILE	0	-0.111	-0.031	20.117	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	75	SER	0	0.045	0.010	15.750	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	76	ALA	0	-0.025	-0.015	16.333	0.031	0.031	0.000	0.000	0.000	0.000
65	A	77	MET	0	-0.027	0.013	9.100	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	78	ALA	0	-0.018	-0.005	12.608	0.059	0.059	0.000	0.000	0.000	0.000
67	A	79	ILE	0	0.034	0.021	8.440	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	80	ASP	-1	-0.912	-0.945	11.185	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	81	GLY	0	0.007	-0.006	12.511	0.084	0.084	0.000	0.000	0.000	0.000
70	A	82	PRO	0	-0.076	-0.019	15.236	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	83	GLY	0	0.010	-0.001	17.497	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	97	THR	0	-0.009	-0.010	29.578	0.001	0.001	0.000	0.000	0.000	0.000
73	A	98	ASP	-1	-0.789	-0.898	26.326	0.017	0.017	0.000	0.000	0.000	0.000
74	A	99	VAL	0	0.064	0.036	22.579	0.002	0.002	0.000	0.000	0.000	0.000
75	A	100	VAL	0	-0.022	-0.018	25.153	0.006	0.006	0.000	0.000	0.000	0.000
76	A	101	GLY	0	-0.020	-0.001	27.270	0.002	0.002	0.000	0.000	0.000	0.000
77	A	102	LEU	0	-0.056	-0.020	26.433	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.840	-0.932	29.588	0.052	0.052	0.000	0.000	0.000	0.000
79	A	104	ALA	0	-0.079	-0.060	27.255	0.006	0.006	0.000	0.000	0.000	0.000
80	A	105	PHE	0	0.033	0.010	22.172	0.010	0.010	0.000	0.000	0.000	0.000
81	A	106	PRO	0	0.031	0.001	24.755	0.013	0.013	0.000	0.000	0.000	0.000
82	A	107	ARG	1	0.924	0.970	25.308	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	108	MET	0	0.015	0.021	21.645	0.011	0.011	0.000	0.000	0.000	0.000
84	A	109	TRP	0	0.017	0.016	19.943	0.026	0.026	0.000	0.000	0.000	0.000
85	A	110	HIS	0	0.006	-0.015	20.355	0.035	0.035	0.000	0.000	0.000	0.000
86	A	111	GLU	-1	-0.970	-0.977	20.924	0.177	0.177	0.000	0.000	0.000	0.000
87	A	112	GLY	0	-0.027	-0.003	17.052	0.024	0.024	0.000	0.000	0.000	0.000
88	A	113	GLY	0	0.000	-0.008	16.170	0.053	0.053	0.000	0.000	0.000	0.000
89	A	114	GLY	0	0.007	0.001	18.047	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	115	THR	0	-0.019	-0.052	18.173	0.024	0.024	0.000	0.000	0.000	0.000
91	A	116	ALA	0	-0.002	-0.004	16.663	0.006	0.006	0.000	0.000	0.000	0.000
92	A	117	ALA	0	0.013	0.027	13.992	0.025	0.025	0.000	0.000	0.000	0.000
93	A	118	VAL	0	0.029	0.023	13.236	0.063	0.063	0.000	0.000	0.000	0.000
94	A	119	ILE	0	-0.053	-0.030	13.781	0.011	0.011	0.000	0.000	0.000	0.000
95	A	120	ALA	0	0.027	0.014	9.969	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.822	-0.915	9.178	0.970	0.970	0.000	0.000	0.000	0.000
97	A	122	TRP	0	-0.009	-0.045	8.875	0.067	0.067	0.000	0.000	0.000	0.000
98	A	123	ALA	0	-0.021	0.002	9.904	-0.093	-0.093	0.000	0.000	0.000	0.000
99	A	124	ALA	0	0.042	0.026	5.003	-0.169	-0.169	0.000	0.000	0.000	0.000
100	A	125	ALA	0	0.011	-0.010	5.562	-0.227	-0.227	0.000	0.000	0.000	0.000
101	A	126	LEU	0	-0.063	-0.032	6.878	-0.339	-0.339	0.000	0.000	0.000	0.000
102	A	127	ASP	-1	-0.837	-0.922	5.346	-0.463	-0.463	0.000	0.000	0.000	0.000
103	A	128	PHE	0	-0.036	-0.020	3.103	-1.755	-0.450	0.246	-0.525	-1.025	-0.004
104	A	129	ILE	0	-0.006	-0.006	5.285	-0.047	-0.033	-0.001	-0.001	-0.012	0.000
105	A	130	GLU	-1	-0.897	-0.958	8.372	-0.199	-0.199	0.000	0.000	0.000	0.000
106	A	131	ALA	0	-0.048	-0.017	6.475	0.101	0.101	0.000	0.000	0.000	0.000
107	A	132	GLU	-1	-0.918	-0.946	6.613	-1.267	-1.267	0.000	0.000	0.000	0.000
108	A	133	GLU	-1	-0.944	-0.978	9.281	-0.537	-0.537	0.000	0.000	0.000	0.000
109	A	134	GLY	0	-0.026	0.006	11.930	0.085	0.085	0.000	0.000	0.000	0.000
110	A	135	PRO	0	-0.017	-0.012	12.928	0.002	0.002	0.000	0.000	0.000	0.000
111	A	136	ARG	1	0.883	0.939	13.605	0.350	0.350	0.000	0.000	0.000	0.000
112	A	137	PRO	0	-0.098	-0.048	17.522	0.014	0.014	0.000	0.000	0.000	0.000
113	A	138	THR	0	0.085	0.037	15.119	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	139	GLY	0	-0.024	-0.011	18.261	0.021	0.021	0.000	0.000	0.000	0.000
115	A	140	TRP	0	0.001	0.046	15.396	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	141	TRP	0	0.006	-0.017	19.608	0.001	0.001	0.000	0.000	0.000	0.000
117	A	142	GLY	0	0.060	0.014	20.370	0.001	0.001	0.000	0.000	0.000	0.000
118	A	143	LEU	0	-0.028	0.019	22.272	0.007	0.007	0.000	0.000	0.000	0.000
119	A	144	SER	0	0.032	0.001	24.182	0.006	0.006	0.000	0.000	0.000	0.000
120	A	145	MET	0	0.059	0.030	18.272	0.003	0.003	0.000	0.000	0.000	0.000
121	A	146	GLY	0	0.030	0.011	20.363	0.015	0.015	0.000	0.000	0.000	0.000
122	A	147	THR	0	-0.019	-0.030	21.194	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	148	MET	0	-0.033	-0.001	22.507	0.000	0.000	0.000	0.000	0.000	0.000
124	A	149	MET	0	0.008	0.028	16.911	0.026	0.026	0.000	0.000	0.000	0.000
125	A	150	GLY	0	0.072	0.009	19.076	0.007	0.007	0.000	0.000	0.000	0.000
126	A	151	LEU	0	-0.055	-0.006	20.246	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	152	PRO	0	0.009	-0.018	19.610	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	153	VAL	0	0.045	0.044	15.510	0.000	0.000	0.000	0.000	0.000	0.000
129	A	154	THR	0	0.005	-0.008	17.904	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	155	ALA	0	-0.094	-0.038	20.362	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	156	SER	0	-0.041	-0.034	16.653	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.776	-0.864	13.381	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	158	LYS	1	0.829	0.912	16.527	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	159	ARG	1	0.771	0.877	9.654	0.148	0.148	0.000	0.000	0.000	0.000
135	A	160	ILE	0	-0.045	-0.009	16.129	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	161	LYS	1	0.872	0.914	19.358	0.081	0.081	0.000	0.000	0.000	0.000
137	A	162	VAL	0	-0.050	-0.033	22.322	0.003	0.003	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.014	0.018	22.479	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	164	LEU	0	-0.055	-0.017	23.704	0.001	0.001	0.000	0.000	0.000	0.000
140	A	165	LEU	0	0.007	-0.006	22.915	0.003	0.003	0.000	0.000	0.000	0.000
141	A	166	GLY	0	0.047	-0.007	26.192	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	167	LEU	0	-0.062	-0.021	27.821	0.005	0.005	0.000	0.000	0.000	0.000
143	A	168	MET	0	0.041	0.026	26.570	0.005	0.005	0.000	0.000	0.000	0.000
144	A	169	GLY	0	0.059	0.004	29.701	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	170	VAL	0	-0.028	-0.024	30.634	0.006	0.006	0.000	0.000	0.000	0.000
146	A	171	GLU	-1	-0.791	-0.785	32.705	0.039	0.039	0.000	0.000	0.000	0.000
147	A	172	GLY	0	-0.012	-0.003	29.047	0.001	0.001	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.022	0.007	25.798	0.002	0.002	0.000	0.000	0.000	0.000
149	A	174	ASN	0	-0.048	-0.028	22.880	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	175	GLY	0	0.041	0.021	26.359	0.000	0.000	0.000	0.000	0.000	0.000
151	A	176	GLU	-1	-0.911	-0.969	28.556	0.081	0.081	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.798	-0.874	23.586	0.127	0.127	0.000	0.000	0.000	0.000
153	A	178	LEU	0	-0.029	-0.007	24.539	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	179	VAL	0	-0.009	-0.013	26.866	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	180	ARG	1	0.863	0.926	22.276	-0.116	-0.116	0.000	0.000	0.000	0.000
156	A	181	LEU	0	-0.007	-0.012	21.516	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	182	ALA	0	0.028	0.033	25.379	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	183	PRO	0	0.013	0.004	27.812	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	184	GLN	0	-0.033	-0.020	23.210	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	185	VAL	0	0.016	0.013	24.066	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	186	THR	0	-0.029	-0.032	25.256	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	187	CYS	0	-0.034	0.015	24.338	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	188	PRO	0	-0.031	-0.029	26.438	0.005	0.005	0.000	0.000	0.000	0.000
164	A	189	VAL	0	0.027	0.023	26.616	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	190	ARG	1	0.911	0.978	28.266	0.029	0.029	0.000	0.000	0.000	0.000
166	A	191	TYR	0	0.005	-0.023	28.418	0.000	0.000	0.000	0.000	0.000	0.000
167	A	192	LEU	0	0.009	0.006	29.866	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	193	LEU	0	-0.020	-0.005	31.794	0.005	0.005	0.000	0.000	0.000	0.000
169	A	194	GLN	0	0.017	0.004	34.323	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	195	TRP	0	-0.038	-0.029	36.539	0.003	0.003	0.000	0.000	0.000	0.000
171	A	196	ASP	-1	-0.863	-0.935	39.800	0.000	0.000	0.000	0.000	0.000	0.000
172	A	197	ASP	-1	-0.794	-0.883	33.487	0.010	0.010	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.819	-0.931	35.542	0.005	0.005	0.000	0.000	0.000	0.000
174	A	199	LEU	0	-0.077	-0.036	30.817	0.002	0.002	0.000	0.000	0.000	0.000
175	A	200	VAL	0	-0.032	0.010	31.047	0.005	0.005	0.000	0.000	0.000	0.000
176	A	201	SER	0	-0.016	-0.029	34.306	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	202	LEU	0	0.075	0.023	36.885	0.001	0.001	0.000	0.000	0.000	0.000
178	A	203	GLN	0	-0.006	-0.017	38.158	0.001	0.001	0.000	0.000	0.000	0.000
179	A	204	SER	0	0.045	-0.016	34.953	0.001	0.001	0.000	0.000	0.000	0.000
180	A	205	GLY	0	0.019	0.001	33.702	0.003	0.003	0.000	0.000	0.000	0.000
181	A	206	LEU	0	-0.055	-0.041	34.418	0.000	0.000	0.000	0.000	0.000	0.000
182	A	207	GLU	-1	-0.942	-0.962	35.945	0.033	0.033	0.000	0.000	0.000	0.000
183	A	208	LEU	0	-0.010	-0.006	28.576	0.001	0.001	0.000	0.000	0.000	0.000
184	A	209	PHE	0	0.030	0.009	32.321	0.000	0.000	0.000	0.000	0.000	0.000
185	A	210	GLY	0	-0.011	-0.014	33.378	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	211	LYS	1	0.897	0.947	32.099	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	212	LEU	0	-0.033	0.005	28.167	0.002	0.002	0.000	0.000	0.000	0.000
188	A	213	GLY	0	0.049	0.026	29.558	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	214	THR	0	-0.079	-0.027	29.155	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	215	LYS	1	0.961	0.965	31.088	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	216	GLN	0	-0.051	-0.010	31.538	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	217	LYS	1	0.856	0.942	31.619	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	218	THR	0	-0.052	-0.028	32.797	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	219	LEU	0	0.011	0.015	33.312	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	220	HIS	0	-0.111	-0.066	34.594	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	221	VAL	0	0.011	-0.008	35.485	0.001	0.001	0.000	0.000	0.000	0.000
197	A	222	ASN	0	-0.050	-0.020	36.218	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	223	PRO	0	0.033	0.013	39.133	0.002	0.002	0.000	0.000	0.000	0.000
199	A	224	GLY	0	0.006	0.009	39.545	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	225	LYS	1	0.928	0.969	37.077	0.003	0.003	0.000	0.000	0.000	0.000
201	A	226	HIS	1	0.782	0.856	28.678	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	227	SER	0	-0.038	-0.025	31.818	0.000	0.000	0.000	0.000	0.000	0.000
203	A	228	ALA	0	-0.080	-0.033	32.857	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	229	VAL	0	0.044	0.038	31.400	0.000	0.000	0.000	0.000	0.000	0.000
205	A	230	PRO	0	-0.012	0.003	34.229	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	231	THR	0	0.070	0.022	33.296	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	232	TRP	0	0.019	0.012	33.124	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	233	GLU	-1	-0.816	-0.887	32.976	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	234	MET	0	0.003	-0.012	28.414	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	235	PHE	0	-0.009	0.016	27.174	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	236	ALA	0	0.014	0.009	29.664	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	237	GLY	0	0.056	0.031	31.586	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	238	THR	0	-0.064	-0.049	27.061	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	239	VAL	0	0.051	0.030	25.912	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	240	ASP	-1	-0.832	-0.913	27.741	-0.064	-0.064	0.000	0.000	0.000	0.000
216	A	241	TYR	0	-0.085	-0.044	27.346	0.001	0.001	0.000	0.000	0.000	0.000
217	A	242	LEU	0	0.042	0.003	22.775	0.002	0.002	0.000	0.000	0.000	0.000
218	A	243	ASP	-1	-0.804	-0.878	26.066	-0.091	-0.091	0.000	0.000	0.000	0.000
219	A	244	GLN	0	-0.054	-0.039	27.410	0.003	0.003	0.000	0.000	0.000	0.000
220	A	245	ARG	1	0.888	0.945	28.048	0.037	0.037	0.000	0.000	0.000	0.000
221	A	246	LEU	0	-0.031	0.022	20.689	0.006	0.006	0.000	0.000	0.000	0.000
222	A	247	LYS	1	0.995	1.006	24.505	0.071	0.071	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:MET)