FMO DATABASE

FMODB ID: 857NY

Calculation Name: 2AEH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AEH

Chain ID: A

ChEMBL ID:

UniProt ID: Q00944

Base Structure: X-ray

Registration Date: 2023-06-22

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	331
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5231626.182301
FMO2-HF: Nuclear repulsion	5097737.779789
FMO2-HF: Total energy	-133888.402512
FMO2-MP2: Total energy	-134279.385018

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:33:MET)

Summations of interaction energy for fragment #1(A:33: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.
3.677	5.526	0.02	-0.982	-0.885	0

Interaction energy analysis for fragmet #1(A:33: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 : -0.011

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].
3	A	35	ARG	1	0.844	0.930	3.511	0.182	2.103	0.021	-0.960	-0.981
4	A	36	VAL	0	0.031	0.010	5.965	0.219	0.219	0.000	0.000	0.000
5	A	37	LEU	0	-0.006	0.007	8.195	0.129	0.129	0.000	0.000	0.000
6	A	38	LYS	1	0.929	0.975	11.772	0.363	0.363	0.000	0.000	0.000
7	A	39	VAL	0	0.026	0.006	14.868	0.019	0.019	0.000	0.000	0.000
8	A	40	PHE	0	-0.010	-0.024	17.626	0.010	0.010	0.000	0.000	0.000
9	A	41	HIS	0	-0.015	0.009	20.201	0.016	0.016	0.000	0.000	0.000
10	A	42	TYR	0	0.005	-0.004	23.368	0.011	0.011	0.000	0.000	0.000
11	A	43	PHE	0	-0.016	-0.015	23.297	0.015	0.015	0.000	0.000	0.000
12	A	44	GLU	-1	-0.859	-0.936	26.079	-0.108	-0.108	0.000	0.000	0.000
13	A	45	ASN	0	-0.027	-0.023	24.359	-0.010	-0.010	0.000	0.000	0.000
14	A	46	SER	0	-0.008	0.002	27.169	-0.001	-0.001	0.000	0.000	0.000
15	A	47	SER	0	-0.018	-0.017	26.652	-0.005	-0.005	0.000	0.000	0.000
16	A	48	GLU	-1	-0.877	-0.930	27.825	-0.115	-0.115	0.000	0.000	0.000
17	A	49	PRO	0	0.067	0.031	27.201	-0.013	-0.013	0.000	0.000	0.000
18	A	50	THR	0	0.009	0.016	26.778	-0.015	-0.015	0.000	0.000	0.000
19	A	51	THR	0	-0.089	-0.077	23.501	-0.018	-0.018	0.000	0.000	0.000
20	A	52	TRP	0	-0.015	0.024	22.505	-0.014	-0.014	0.000	0.000	0.000
21	A	53	ALA	0	0.031	0.009	18.942	-0.008	-0.008	0.000	0.000	0.000
22	A	54	SER	0	-0.055	-0.021	16.442	0.021	0.021	0.000	0.000	0.000
23	A	55	ILE	0	-0.003	0.009	10.846	-0.027	-0.027	0.000	0.000	0.000
24	A	56	ILE	0	-0.042	-0.013	11.255	0.036	0.036	0.000	0.000	0.000
25	A	57	ARG	1	0.976	0.983	5.886	0.974	0.974	0.000	0.000	0.000
26	A	58	HIS	0	0.000	-0.006	6.867	0.271	0.271	0.000	0.000	0.000
27	A	59	GLY	0	0.112	0.038	5.379	-0.910	-0.982	-0.001	-0.022	0.096
28	A	60	ASP	-1	-0.915	-0.953	5.470	2.122	2.122	0.000	0.000	0.000
29	A	61	ALA	0	-0.040	-0.015	7.441	0.062	0.062	0.000	0.000	0.000
30	A	62	THR	0	-0.038	-0.006	9.179	-0.080	-0.080	0.000	0.000	0.000
31	A	63	ASP	-1	-0.790	-0.883	11.216	-0.230	-0.230	0.000	0.000	0.000
32	A	64	VAL	0	-0.028	-0.012	14.794	-0.055	-0.055	0.000	0.000	0.000
33	A	65	ARG	1	0.910	0.949	17.267	0.141	0.141	0.000	0.000	0.000
34	A	66	GLY	0	0.003	0.008	15.236	0.009	0.009	0.000	0.000	0.000
35	A	67	ILE	0	-0.059	-0.029	11.932	-0.026	-0.026	0.000	0.000	0.000
36	A	68	ILE	0	-0.016	-0.006	15.573	0.011	0.011	0.000	0.000	0.000
37	A	69	GLN	0	0.001	-0.001	18.702	0.019	0.019	0.000	0.000	0.000
38	A	70	LYS	1	0.844	0.907	13.954	0.371	0.371	0.000	0.000	0.000
39	A	71	ILE	0	-0.005	-0.011	16.565	0.016	0.016	0.000	0.000	0.000
40	A	72	VAL	0	-0.002	0.001	18.897	0.022	0.022	0.000	0.000	0.000
41	A	73	ASP	-1	-0.818	-0.907	20.161	-0.158	-0.158	0.000	0.000	0.000
42	A	74	CYM	-1	-0.894	-0.913	18.478	-0.234	-0.234	0.000	0.000	0.000
43	A	75	HIS	1	0.778	0.890	21.061	0.214	0.214	0.000	0.000	0.000
44	A	76	LYS	1	0.857	0.925	23.236	0.148	0.148	0.000	0.000	0.000
45	A	77	VAL	0	0.001	0.021	25.725	0.011	0.011	0.000	0.000	0.000
46	A	78	LYS	1	0.930	0.962	27.159	0.080	0.080	0.000	0.000	0.000
47	A	79	ASN	0	-0.016	-0.003	29.737	0.007	0.007	0.000	0.000	0.000
48	A	80	VAL	0	0.065	0.017	23.559	-0.003	-0.003	0.000	0.000	0.000
49	A	81	ALA	0	0.003	0.007	25.860	-0.010	-0.010	0.000	0.000	0.000
50	A	82	CYS	0	0.001	0.011	27.792	0.005	0.005	0.000	0.000	0.000
51	A	83	TYR	0	-0.048	-0.055	24.476	-0.004	-0.004	0.000	0.000	0.000
52	A	84	GLY	0	0.098	0.044	24.122	0.000	0.000	0.000	0.000	0.000
53	A	85	LEU	0	-0.028	-0.018	17.658	-0.014	-0.014	0.000	0.000	0.000
54	A	86	ARG	1	0.904	0.964	22.344	0.163	0.163	0.000	0.000	0.000
55	A	87	LEU	0	-0.031	-0.012	18.467	-0.019	-0.019	0.000	0.000	0.000
56	A	88	SER	0	-0.046	-0.032	22.044	0.025	0.025	0.000	0.000	0.000
57	A	89	HIS	0	0.035	0.005	23.272	-0.015	-0.015	0.000	0.000	0.000
58	A	90	LEU	0	-0.040	-0.031	23.229	0.010	0.010	0.000	0.000	0.000
59	A	91	GLN	0	-0.042	0.006	26.392	0.008	0.008	0.000	0.000	0.000
60	A	92	SER	0	-0.028	-0.012	28.072	0.007	0.007	0.000	0.000	0.000
61	A	93	GLU	-1	-0.869	-0.940	29.243	-0.106	-0.106	0.000	0.000	0.000
62	A	94	GLU	-1	-0.943	-0.949	25.805	-0.118	-0.118	0.000	0.000	0.000
63	A	95	VAL	0	0.025	-0.003	26.474	-0.014	-0.014	0.000	0.000	0.000
64	A	96	HIS	1	0.811	0.897	22.752	0.145	0.145	0.000	0.000	0.000
65	A	97	TRP	0	0.057	0.032	23.151	-0.024	-0.024	0.000	0.000	0.000
66	A	98	LEU	0	-0.053	-0.029	17.499	0.006	0.006	0.000	0.000	0.000
67	A	99	HIS	0	0.053	0.044	21.110	0.000	0.000	0.000	0.000	0.000
68	A	100	LEU	0	0.038	0.007	20.173	-0.018	-0.018	0.000	0.000	0.000
69	A	101	ASP	-1	-0.832	-0.898	19.626	-0.119	-0.119	0.000	0.000	0.000
70	A	102	MET	0	-0.016	0.008	17.519	0.006	0.006	0.000	0.000	0.000
71	A	103	GLY	0	0.069	0.032	13.500	-0.039	-0.039	0.000	0.000	0.000
72	A	104	VAL	0	0.002	-0.023	11.377	0.027	0.027	0.000	0.000	0.000
73	A	105	SER	0	0.023	-0.003	7.116	-0.145	-0.145	0.000	0.000	0.000
74	A	106	ASN	0	0.078	0.047	9.827	0.086	0.086	0.000	0.000	0.000
75	A	107	VAL	0	-0.036	-0.009	12.580	0.017	0.017	0.000	0.000	0.000
76	A	108	ARG	1	0.784	0.864	10.265	0.831	0.831	0.000	0.000	0.000
77	A	109	GLU	-1	-0.922	-0.958	8.822	0.105	0.105	0.000	0.000	0.000
78	A	110	LYS	1	0.935	0.975	12.635	0.131	0.131	0.000	0.000	0.000
79	A	111	PHE	0	-0.013	-0.027	16.284	0.021	0.021	0.000	0.000	0.000
80	A	112	GLU	-1	-0.802	-0.901	12.150	-0.522	-0.522	0.000	0.000	0.000
81	A	113	LEU	0	-0.020	0.008	15.585	0.011	0.011	0.000	0.000	0.000
82	A	114	ALA	0	-0.089	-0.025	17.667	0.016	0.016	0.000	0.000	0.000
83	A	115	HIS	1	0.887	0.941	19.657	0.158	0.158	0.000	0.000	0.000
84	A	116	PRO	0	0.043	0.049	17.507	-0.019	-0.019	0.000	0.000	0.000
85	A	117	PRO	0	-0.001	-0.024	14.208	0.003	0.003	0.000	0.000	0.000
86	A	118	GLU	-1	-0.903	-0.954	16.735	-0.297	-0.297	0.000	0.000	0.000
87	A	119	GLU	-1	-0.900	-0.944	19.890	-0.147	-0.147	0.000	0.000	0.000
88	A	120	TRP	0	-0.017	-0.008	17.770	0.026	0.026	0.000	0.000	0.000
89	A	121	LYS	1	0.936	0.976	20.078	0.175	0.175	0.000	0.000	0.000
90	A	122	TYR	0	0.059	0.022	15.589	0.010	0.010	0.000	0.000	0.000
91	A	123	GLU	-1	-0.852	-0.928	19.888	-0.188	-0.188	0.000	0.000	0.000
92	A	124	LEU	0	-0.014	-0.005	21.043	0.007	0.007	0.000	0.000	0.000
93	A	125	ARG	1	0.782	0.870	22.686	0.152	0.152	0.000	0.000	0.000
94	A	126	ILE	0	-0.014	0.013	26.375	-0.002	-0.002	0.000	0.000	0.000
95	A	127	ARG	1	0.702	0.833	28.306	0.112	0.112	0.000	0.000	0.000
96	A	128	TYR	0	-0.061	-0.034	26.567	0.004	0.004	0.000	0.000	0.000
97	A	129	LEU	0	0.000	0.001	31.939	-0.001	-0.001	0.000	0.000	0.000
98	A	130	PRO	0	0.015	0.012	34.105	0.005	0.005	0.000	0.000	0.000
99	A	131	LYS	1	0.941	0.948	36.762	0.049	0.049	0.000	0.000	0.000
100	A	132	GLY	0	0.107	0.072	40.547	0.001	0.001	0.000	0.000	0.000
101	A	133	PHE	0	-0.003	-0.013	36.789	-0.001	-0.001	0.000	0.000	0.000
102	A	134	LEU	0	0.003	0.009	38.088	-0.002	-0.002	0.000	0.000	0.000
103	A	135	ASN	0	0.019	0.001	39.947	-0.002	-0.002	0.000	0.000	0.000
104	A	136	GLN	0	-0.019	-0.010	34.968	0.004	0.004	0.000	0.000	0.000
105	A	137	PHE	0	-0.028	-0.045	33.232	-0.003	-0.003	0.000	0.000	0.000
106	A	138	THR	0	0.005	0.025	36.242	-0.005	-0.005	0.000	0.000	0.000
107	A	139	GLU	-1	-0.929	-0.952	37.534	-0.057	-0.057	0.000	0.000	0.000
108	A	140	ASP	-1	-0.843	-0.932	31.195	-0.107	-0.107	0.000	0.000	0.000
109	A	141	LYS	1	1.051	1.011	33.355	0.075	0.075	0.000	0.000	0.000
110	A	142	PRO	0	-0.040	-0.012	28.540	-0.001	-0.001	0.000	0.000	0.000
111	A	143	THR	0	0.037	0.011	29.849	-0.012	-0.012	0.000	0.000	0.000
112	A	144	LEU	0	-0.006	0.030	31.027	-0.001	-0.001	0.000	0.000	0.000
113	A	145	ASN	0	-0.080	-0.060	32.077	0.002	0.002	0.000	0.000	0.000
114	A	146	PHE	0	0.028	0.039	24.752	-0.002	-0.002	0.000	0.000	0.000
115	A	147	PHE	0	0.040	0.006	30.211	-0.002	-0.002	0.000	0.000	0.000
116	A	148	TYR	0	-0.045	-0.055	32.607	0.003	0.003	0.000	0.000	0.000
117	A	149	GLN	0	-0.015	-0.017	30.781	0.002	0.002	0.000	0.000	0.000
118	A	150	GLN	0	0.022	0.020	29.386	-0.009	-0.009	0.000	0.000	0.000
119	A	151	VAL	0	0.005	0.009	31.415	0.002	0.002	0.000	0.000	0.000
120	A	152	LYS	1	0.893	0.958	34.772	0.101	0.101	0.000	0.000	0.000
121	A	153	ASN	0	-0.066	-0.038	30.603	0.005	0.005	0.000	0.000	0.000
122	A	154	ASP	-1	-0.774	-0.887	32.832	-0.115	-0.115	0.000	0.000	0.000
123	A	155	TYR	0	0.014	0.005	35.007	0.006	0.006	0.000	0.000	0.000
124	A	156	MET	0	-0.109	-0.080	36.435	0.005	0.005	0.000	0.000	0.000
125	A	157	LEU	0	-0.078	-0.033	32.022	0.002	0.002	0.000	0.000	0.000
126	A	158	GLU	-1	-0.934	-0.942	35.486	-0.091	-0.091	0.000	0.000	0.000
127	A	159	ILE	0	-0.006	-0.007	38.978	0.004	0.004	0.000	0.000	0.000
128	A	160	ALA	0	-0.023	0.002	41.025	0.004	0.004	0.000	0.000	0.000
129	A	161	ASP	-1	-0.889	-0.969	42.206	-0.067	-0.067	0.000	0.000	0.000
130	A	162	GLN	0	-0.028	0.005	44.342	0.002	0.002	0.000	0.000	0.000
131	A	163	VAL	0	-0.008	0.020	45.352	0.002	0.002	0.000	0.000	0.000
132	A	164	ASP	-1	-0.864	-0.946	47.784	-0.043	-0.043	0.000	0.000	0.000
133	A	165	GLN	0	0.013	0.001	49.739	-0.001	-0.001	0.000	0.000	0.000
134	A	166	GLU	-1	-0.917	-0.973	50.514	-0.043	-0.043	0.000	0.000	0.000
135	A	167	ILE	0	0.045	0.029	46.509	-0.001	-0.001	0.000	0.000	0.000
136	A	168	ALA	0	0.077	0.036	45.909	-0.002	-0.002	0.000	0.000	0.000
137	A	169	LEU	0	-0.068	-0.035	46.299	-0.002	-0.002	0.000	0.000	0.000
138	A	170	LYS	1	0.901	0.944	47.892	0.043	0.043	0.000	0.000	0.000
139	A	171	LEU	0	0.010	0.015	43.107	-0.001	-0.001	0.000	0.000	0.000
140	A	172	GLY	0	0.054	0.032	43.084	-0.003	-0.003	0.000	0.000	0.000
141	A	173	CYS	0	-0.104	-0.057	43.830	0.000	0.000	0.000	0.000	0.000
142	A	174	LEU	0	0.017	0.014	43.878	0.000	0.000	0.000	0.000	0.000
143	A	175	GLU	-1	-0.722	-0.823	37.637	-0.085	-0.085	0.000	0.000	0.000
144	A	176	ILE	0	-0.046	-0.008	40.836	-0.001	-0.001	0.000	0.000	0.000
145	A	177	ARG	1	0.743	0.856	42.983	0.052	0.052	0.000	0.000	0.000
146	A	178	ARG	1	0.785	0.901	35.192	0.088	0.088	0.000	0.000	0.000
147	A	179	SER	0	-0.058	-0.027	37.301	-0.001	-0.001	0.000	0.000	0.000
148	A	180	TYR	0	-0.031	-0.012	39.159	-0.001	-0.001	0.000	0.000	0.000
149	A	181	GLY	0	0.040	0.022	41.187	0.003	0.003	0.000	0.000	0.000
150	A	182	GLU	-1	-0.860	-0.944	42.235	-0.053	-0.053	0.000	0.000	0.000
151	A	183	MET	0	-0.072	0.000	44.691	0.003	0.003	0.000	0.000	0.000
152	A	184	ARG	1	0.956	0.966	46.764	0.039	0.039	0.000	0.000	0.000
153	A	185	GLY	0	0.086	0.038	50.146	-0.001	-0.001	0.000	0.000	0.000
154	A	186	ASN	0	0.051	0.013	51.975	-0.001	-0.001	0.000	0.000	0.000
155	A	187	ALA	0	-0.026	-0.016	49.790	0.001	0.001	0.000	0.000	0.000
156	A	188	LEU	0	0.100	0.059	47.710	0.001	0.001	0.000	0.000	0.000
157	A	189	GLU	-1	-0.852	-0.900	51.570	-0.037	-0.037	0.000	0.000	0.000
158	A	190	LYS	1	0.857	0.936	53.358	0.039	0.039	0.000	0.000	0.000
159	A	191	LYS	1	0.965	0.957	53.001	0.034	0.034	0.000	0.000	0.000
160	A	192	SER	0	0.091	0.050	51.727	0.000	0.000	0.000	0.000	0.000
161	A	193	ASN	0	-0.038	-0.030	48.832	-0.002	-0.002	0.000	0.000	0.000
162	A	194	TYR	0	0.054	0.031	47.819	-0.002	-0.002	0.000	0.000	0.000
163	A	195	GLU	-1	-0.903	-0.963	48.015	-0.045	-0.045	0.000	0.000	0.000
164	A	196	VAL	0	0.011	0.023	43.698	-0.001	-0.001	0.000	0.000	0.000
165	A	197	LEU	0	-0.014	-0.012	43.133	-0.003	-0.003	0.000	0.000	0.000
166	A	198	GLU	-1	-0.989	-1.007	43.903	-0.050	-0.050	0.000	0.000	0.000
167	A	199	LYS	1	0.859	0.935	45.310	0.046	0.046	0.000	0.000	0.000
168	A	200	ASP	-1	-0.856	-0.921	41.646	-0.059	-0.059	0.000	0.000	0.000
169	A	201	VAL	0	-0.088	-0.029	38.618	-0.004	-0.004	0.000	0.000	0.000
170	A	202	GLY	0	0.062	0.028	39.267	-0.004	-0.004	0.000	0.000	0.000
171	A	203	LEU	0	-0.001	-0.018	40.875	-0.003	-0.003	0.000	0.000	0.000
172	A	204	ARG	1	0.972	0.986	39.243	0.079	0.079	0.000	0.000	0.000
173	A	205	ARG	1	0.921	0.961	34.269	0.090	0.090	0.000	0.000	0.000
174	A	206	PHE	0	-0.023	-0.009	38.461	-0.002	-0.002	0.000	0.000	0.000
175	A	207	PHE	0	-0.016	-0.002	41.114	0.001	0.001	0.000	0.000	0.000
176	A	208	PRO	0	0.046	0.037	42.179	-0.003	-0.003	0.000	0.000	0.000
177	A	209	LYS	1	1.002	0.980	40.120	0.077	0.077	0.000	0.000	0.000
178	A	210	SER	0	-0.035	-0.009	44.521	0.002	0.002	0.000	0.000	0.000
179	A	211	LEU	0	-0.031	-0.005	46.802	0.003	0.003	0.000	0.000	0.000
180	A	212	LEU	0	-0.081	-0.070	43.948	0.002	0.002	0.000	0.000	0.000
181	A	213	ASP	-1	-0.855	-0.899	47.710	-0.054	-0.054	0.000	0.000	0.000
182	A	214	SER	0	-0.026	0.001	50.130	0.002	0.002	0.000	0.000	0.000
183	A	215	VAL	0	-0.091	-0.074	51.888	0.003	0.003	0.000	0.000	0.000
184	A	216	LYS	1	1.019	1.020	53.360	0.037	0.037	0.000	0.000	0.000
185	A	217	ALA	0	0.124	0.065	52.504	0.000	0.000	0.000	0.000	0.000
186	A	218	LYS	1	0.893	0.945	53.494	0.034	0.034	0.000	0.000	0.000
187	A	219	THR	0	-0.008	-0.026	56.540	0.001	0.001	0.000	0.000	0.000
188	A	220	LEU	0	0.063	0.042	48.903	0.001	0.001	0.000	0.000	0.000
189	A	221	ARG	1	0.938	0.987	52.284	0.039	0.039	0.000	0.000	0.000
190	A	222	LYS	1	0.905	0.946	53.307	0.035	0.035	0.000	0.000	0.000
191	A	223	LEU	0	0.041	0.029	53.751	0.001	0.001	0.000	0.000	0.000
192	A	224	ILE	0	0.038	0.030	48.193	0.000	0.000	0.000	0.000	0.000
193	A	225	GLN	0	-0.086	-0.066	51.628	0.001	0.001	0.000	0.000	0.000
194	A	226	GLN	0	-0.053	-0.030	53.628	0.000	0.000	0.000	0.000	0.000
195	A	227	THR	0	0.019	0.006	50.598	0.001	0.001	0.000	0.000	0.000
196	A	228	PHE	0	0.015	-0.016	46.487	0.000	0.000	0.000	0.000	0.000
197	A	229	ARG	1	0.843	0.917	51.105	0.036	0.036	0.000	0.000	0.000
198	A	230	GLN	0	-0.009	-0.008	52.203	0.001	0.001	0.000	0.000	0.000
199	A	231	PHE	0	0.030	0.012	48.360	0.000	0.000	0.000	0.000	0.000
200	A	232	ALA	0	-0.034	-0.004	49.101	-0.001	-0.001	0.000	0.000	0.000
201	A	233	ASN	0	0.003	-0.011	50.164	-0.001	-0.001	0.000	0.000	0.000
202	A	234	LEU	0	0.003	0.028	46.763	0.000	0.000	0.000	0.000	0.000
203	A	235	ASN	0	0.050	0.048	44.328	-0.004	-0.004	0.000	0.000	0.000
204	A	236	ARG	1	0.914	0.949	38.524	0.064	0.064	0.000	0.000	0.000
205	A	237	GLU	-1	-0.875	-0.934	40.403	-0.062	-0.062	0.000	0.000	0.000
206	A	238	GLU	-1	-0.805	-0.920	41.573	-0.048	-0.048	0.000	0.000	0.000
207	A	239	SER	0	-0.050	-0.045	42.460	0.001	0.001	0.000	0.000	0.000
208	A	240	ILE	0	-0.033	-0.013	36.916	-0.001	-0.001	0.000	0.000	0.000
209	A	241	LEU	0	0.024	0.002	40.888	-0.001	-0.001	0.000	0.000	0.000
210	A	242	LYS	1	0.874	0.948	43.044	0.048	0.048	0.000	0.000	0.000
211	A	243	PHE	0	-0.013	-0.014	39.350	0.001	0.001	0.000	0.000	0.000
212	A	244	PHE	0	0.032	0.005	36.638	0.000	0.000	0.000	0.000	0.000
213	A	245	GLU	-1	-0.911	-0.946	42.639	-0.046	-0.046	0.000	0.000	0.000
214	A	246	ILE	0	-0.032	-0.019	46.108	0.002	0.002	0.000	0.000	0.000
215	A	247	LEU	0	-0.014	0.001	40.012	0.001	0.001	0.000	0.000	0.000
216	A	248	SER	0	0.009	-0.002	43.899	0.001	0.001	0.000	0.000	0.000
217	A	249	PRO	0	-0.079	-0.030	44.830	0.000	0.000	0.000	0.000	0.000
218	A	250	VAL	0	-0.046	-0.017	45.209	0.002	0.002	0.000	0.000	0.000
219	A	251	TYR	0	0.000	-0.013	37.142	-0.002	-0.002	0.000	0.000	0.000
220	A	252	ARG	1	0.856	0.914	41.846	0.059	0.059	0.000	0.000	0.000
221	A	253	PHE	0	0.055	0.020	37.189	-0.002	-0.002	0.000	0.000	0.000
222	A	254	ASP	-1	-0.844	-0.922	37.212	-0.067	-0.067	0.000	0.000	0.000
223	A	255	LYS	1	0.876	0.947	38.457	0.057	0.057	0.000	0.000	0.000
224	A	256	GLU	-1	-0.791	-0.866	32.645	-0.102	-0.102	0.000	0.000	0.000
225	A	257	CYS	0	-0.022	-0.017	37.319	0.005	0.005	0.000	0.000	0.000
226	A	258	PHE	0	0.002	-0.008	33.308	-0.004	-0.004	0.000	0.000	0.000
227	A	259	LYS	1	0.948	0.993	38.581	0.057	0.057	0.000	0.000	0.000
228	A	260	CYS	0	-0.088	-0.048	38.841	-0.002	-0.002	0.000	0.000	0.000
229	A	261	ALA	0	0.047	0.036	40.935	0.001	0.001	0.000	0.000	0.000
230	A	262	LEU	0	0.020	0.021	41.884	-0.001	-0.001	0.000	0.000	0.000
231	A	263	GLY	0	0.034	0.015	43.659	0.002	0.002	0.000	0.000	0.000
232	A	264	SER	0	-0.018	-0.014	43.876	0.000	0.000	0.000	0.000	0.000
233	A	265	SER	0	-0.009	-0.005	45.064	0.001	0.001	0.000	0.000	0.000
234	A	266	TRP	0	-0.018	-0.011	48.444	0.000	0.000	0.000	0.000	0.000
235	A	267	ILE	0	-0.014	0.000	44.374	-0.001	-0.001	0.000	0.000	0.000
236	A	268	ILE	0	0.029	0.021	46.864	0.000	0.000	0.000	0.000	0.000
237	A	269	SER	0	-0.053	-0.037	45.534	-0.002	-0.002	0.000	0.000	0.000
238	A	270	VAL	0	-0.004	-0.004	43.944	0.001	0.001	0.000	0.000	0.000
239	A	271	GLU	-1	-0.904	-0.965	42.480	-0.053	-0.053	0.000	0.000	0.000
240	A	272	LEU	0	0.001	-0.003	39.009	0.001	0.001	0.000	0.000	0.000
241	A	273	ALA	0	0.004	-0.007	40.796	-0.003	-0.003	0.000	0.000	0.000
242	A	274	ILE	0	-0.042	-0.027	36.071	0.002	0.002	0.000	0.000	0.000
243	A	275	GLY	0	0.086	0.037	38.099	-0.005	-0.005	0.000	0.000	0.000
244	A	276	PRO	0	-0.071	-0.004	37.768	0.003	0.003	0.000	0.000	0.000
245	A	277	GLU	-1	-0.912	-0.976	39.726	-0.051	-0.051	0.000	0.000	0.000
246	A	278	GLU	-1	-0.911	-0.962	42.343	-0.052	-0.052	0.000	0.000	0.000
247	A	279	GLY	0	0.004	0.011	40.341	0.002	0.002	0.000	0.000	0.000
248	A	280	ILE	0	-0.015	-0.007	38.150	-0.003	-0.003	0.000	0.000	0.000
249	A	281	SER	0	0.048	0.007	41.395	0.004	0.004	0.000	0.000	0.000
250	A	282	TYR	0	-0.015	-0.006	43.334	-0.002	-0.002	0.000	0.000	0.000
251	A	283	LEU	0	-0.017	-0.010	44.613	0.001	0.001	0.000	0.000	0.000
252	A	284	THR	0	0.035	0.020	47.763	0.001	0.001	0.000	0.000	0.000
253	A	285	ASP	-1	-0.907	-0.951	51.375	-0.032	-0.032	0.000	0.000	0.000
254	A	286	LYS	1	0.940	0.960	51.041	0.041	0.041	0.000	0.000	0.000
255	A	287	GLY	0	-0.104	-0.067	50.737	-0.002	-0.002	0.000	0.000	0.000
256	A	288	ALA	0	0.034	0.041	52.851	0.000	0.000	0.000	0.000	0.000
257	A	289	ASN	0	-0.002	-0.005	50.711	-0.003	-0.003	0.000	0.000	0.000
258	A	290	PRO	0	-0.018	-0.011	46.229	0.001	0.001	0.000	0.000	0.000
259	A	291	THR	0	-0.012	0.004	48.530	0.001	0.001	0.000	0.000	0.000
260	A	292	HIS	0	-0.018	-0.011	45.160	0.000	0.000	0.000	0.000	0.000
261	A	293	LEU	0	-0.068	-0.015	43.703	0.002	0.002	0.000	0.000	0.000
262	A	294	ALA	0	0.027	-0.005	42.396	0.002	0.002	0.000	0.000	0.000
263	A	295	ASP	-1	-0.884	-0.921	42.281	-0.044	-0.044	0.000	0.000	0.000
264	A	296	PHE	0	0.019	-0.014	36.697	0.001	0.001	0.000	0.000	0.000
265	A	297	ASN	0	-0.053	-0.019	37.647	0.001	0.001	0.000	0.000	0.000
266	A	298	GLN	0	0.039	0.028	39.359	0.003	0.003	0.000	0.000	0.000
267	A	299	VAL	0	-0.027	-0.006	35.240	0.003	0.003	0.000	0.000	0.000
268	A	300	GLN	0	-0.029	-0.015	36.562	-0.001	-0.001	0.000	0.000	0.000
269	A	301	THR	0	-0.020	-0.026	33.408	0.002	0.002	0.000	0.000	0.000
270	A	302	ILE	0	-0.003	0.006	30.884	0.000	0.000	0.000	0.000	0.000
271	A	303	GLN	0	0.019	0.020	30.846	0.000	0.000	0.000	0.000	0.000
272	A	304	TYR	0	0.025	0.009	24.652	-0.004	-0.004	0.000	0.000	0.000
273	A	305	SER	0	-0.028	-0.004	29.933	0.002	0.002	0.000	0.000	0.000
274	A	306	ASN	0	0.009	-0.012	28.946	-0.003	-0.003	0.000	0.000	0.000
275	A	307	SER	0	0.045	0.036	32.358	0.002	0.002	0.000	0.000	0.000
276	A	308	GLU	-1	-0.904	-0.942	35.677	-0.021	-0.021	0.000	0.000	0.000
277	A	309	ASP	-1	-0.940	-0.991	37.339	-0.020	-0.020	0.000	0.000	0.000
278	A	310	LYS	1	0.874	0.941	37.383	0.013	0.013	0.000	0.000	0.000
279	A	311	ASP	-1	-0.805	-0.906	37.252	-0.035	-0.035	0.000	0.000	0.000
280	A	312	ARG	1	0.878	0.953	32.690	0.055	0.055	0.000	0.000	0.000
281	A	313	LYS	1	0.913	0.955	34.348	0.033	0.033	0.000	0.000	0.000
282	A	314	GLY	0	-0.022	-0.002	33.137	0.001	0.001	0.000	0.000	0.000
283	A	315	MET	0	0.021	0.029	33.904	-0.001	-0.001	0.000	0.000	0.000
284	A	316	LEU	0	-0.019	-0.023	32.207	-0.003	-0.003	0.000	0.000	0.000
285	A	317	GLN	0	-0.024	-0.007	34.774	0.003	0.003	0.000	0.000	0.000
286	A	318	LEU	0	0.002	-0.004	34.933	-0.002	-0.002	0.000	0.000	0.000
287	A	319	LYS	1	0.926	0.982	36.625	0.025	0.025	0.000	0.000	0.000
288	A	320	ILE	0	0.051	0.011	38.824	-0.003	-0.003	0.000	0.000	0.000
289	A	321	ALA	0	0.011	0.009	41.467	0.002	0.002	0.000	0.000	0.000
290	A	322	GLY	0	-0.008	-0.009	43.495	-0.001	-0.001	0.000	0.000	0.000
291	A	323	ALA	0	0.000	-0.001	44.974	0.000	0.000	0.000	0.000	0.000
292	A	324	PRO	0	-0.050	-0.013	45.863	0.000	0.000	0.000	0.000	0.000
293	A	325	GLU	-1	-0.933	-0.970	45.493	-0.021	-0.021	0.000	0.000	0.000
294	A	326	PRO	0	-0.033	-0.022	40.682	-0.002	-0.002	0.000	0.000	0.000
295	A	327	LEU	0	0.051	0.038	40.513	0.000	0.000	0.000	0.000	0.000
296	A	328	THR	0	-0.001	-0.009	39.743	-0.001	-0.001	0.000	0.000	0.000
297	A	329	VAL	0	0.021	-0.001	37.494	0.000	0.000	0.000	0.000	0.000
298	A	330	THR	0	0.019	-0.002	37.861	0.000	0.000	0.000	0.000	0.000
299	A	331	ALA	0	0.006	-0.003	34.887	-0.001	-0.001	0.000	0.000	0.000
300	A	332	PRO	0	-0.018	-0.027	36.173	0.002	0.002	0.000	0.000	0.000
301	A	333	SER	0	-0.001	-0.001	31.903	0.001	0.001	0.000	0.000	0.000
302	A	334	LEU	0	0.095	0.043	26.893	-0.001	-0.001	0.000	0.000	0.000
303	A	335	THR	0	-0.007	0.010	26.859	-0.002	-0.002	0.000	0.000	0.000
304	A	336	ILE	0	-0.005	0.004	28.605	-0.005	-0.005	0.000	0.000	0.000
305	A	337	ALA	0	0.063	0.032	31.202	-0.002	-0.002	0.000	0.000	0.000
306	A	338	GLU	-1	-0.906	-0.967	25.237	-0.085	-0.085	0.000	0.000	0.000
307	A	339	ASN	0	-0.009	-0.023	27.028	-0.013	-0.013	0.000	0.000	0.000
308	A	340	MET	0	-0.016	0.005	28.860	-0.002	-0.002	0.000	0.000	0.000
309	A	341	ALA	0	0.028	0.012	28.656	0.001	0.001	0.000	0.000	0.000
310	A	342	ASP	-1	-0.831	-0.899	25.428	-0.132	-0.132	0.000	0.000	0.000
311	A	343	LEU	0	-0.003	0.011	27.968	-0.002	-0.002	0.000	0.000	0.000
312	A	344	ILE	0	0.038	0.006	31.014	0.002	0.002	0.000	0.000	0.000
313	A	345	ASP	-1	-0.764	-0.865	26.888	-0.087	-0.087	0.000	0.000	0.000
314	A	346	GLY	0	0.010	-0.005	28.531	0.000	0.000	0.000	0.000	0.000
315	A	347	TYR	0	0.025	-0.002	29.386	-0.001	-0.001	0.000	0.000	0.000
316	A	348	CYS	0	-0.058	-0.016	32.181	0.005	0.005	0.000	0.000	0.000
317	A	349	ARG	1	0.818	0.881	23.404	0.110	0.110	0.000	0.000	0.000
318	A	350	LEU	0	-0.019	0.003	30.472	0.001	0.001	0.000	0.000	0.000
319	A	351	VAL	0	-0.064	-0.027	32.191	0.003	0.003	0.000	0.000	0.000
320	A	352	ASN	0	-0.036	-0.001	33.373	0.009	0.009	0.000	0.000	0.000
321	A	353	GLY	0	0.015	0.018	32.015	-0.004	-0.004	0.000	0.000	0.000
322	A	354	ALA	0	-0.037	-0.026	29.856	-0.001	-0.001	0.000	0.000	0.000
323	A	355	THR	0	0.016	0.007	24.733	-0.006	-0.006	0.000	0.000	0.000
324	A	356	GLN	0	-0.043	-0.017	24.831	-0.006	-0.006	0.000	0.000	0.000
325	A	357	SER	0	0.027	0.014	24.761	0.001	0.001	0.000	0.000	0.000
326	A	358	PHE	0	0.019	-0.008	26.630	0.007	0.007	0.000	0.000	0.000
327	A	359	ILE	0	-0.026	-0.015	26.528	0.005	0.005	0.000	0.000	0.000
328	A	360	ILE	0	-0.031	-0.011	27.589	0.002	0.002	0.000	0.000	0.000
329	A	361	ARG	1	0.813	0.859	22.939	0.072	0.072	0.000	0.000	0.000
330	A	362	PRO	0	-0.015	-0.012	24.954	0.004	0.004	0.000	0.000	0.000
331	A	363	GLN	0	-0.008	0.011	22.928	0.008	0.008	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:MET)