FMO DATABASE

FMODB ID: YVZ92

Calculation Name: 2P62-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P62

Chain ID: A

ChEMBL ID:

UniProt ID: O57895

Base Structure: X-ray

Registration Date: 2023-09-21

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	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3164484.613115
FMO2-HF: Nuclear repulsion	3068738.218955
FMO2-HF: Total energy	-95746.394159
FMO2-MP2: Total energy	-96028.534301

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.
-15.216	-8.58	8.938	-4.299	-11.278	-0.032

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 : -0.025 / q_NPA : -0.008

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	ILE	0	0.012	0.010	3.377	-2.938	-0.893	0.041	-0.872	-1.215	0.000
4	A	4	LYS	1	0.802	0.909	5.407	1.877	1.877	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.025	-0.006	8.751	-0.175	-0.175	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.008	-0.003	11.556	0.171	0.171	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.020	-0.009	14.192	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.001	0.002	17.605	0.051	0.051	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.822	-0.880	20.310	-0.326	-0.326	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.002	-0.017	23.570	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.951	0.977	19.725	0.507	0.507	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.027	0.005	21.705	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.790	-0.899	21.655	-0.432	-0.432	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.881	-0.955	16.463	-0.757	-0.757	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.067	-0.043	17.497	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.007	0.007	19.006	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.060	0.009	15.818	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.929	0.999	13.865	0.710	0.710	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.034	-0.023	14.970	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.006	0.007	17.097	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.018	-0.002	11.483	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.892	-0.946	11.845	-1.005	-1.005	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.859	0.920	13.358	0.637	0.637	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.002	0.011	15.841	0.068	0.068	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.012	-0.008	11.787	0.061	0.061	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.012	-0.003	11.123	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.028	-0.008	5.642	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.846	0.926	7.666	1.337	1.337	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.924	-0.965	7.548	-1.360	-1.360	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.012	0.003	7.106	0.072	0.072	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.934	0.955	7.649	0.505	0.505	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.995	0.991	10.296	0.429	0.429	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.039	-0.010	8.111	0.060	0.060	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.055	0.025	11.118	-0.158	-0.158	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.058	-0.021	8.540	0.127	0.127	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.857	-0.935	11.766	-0.622	-0.622	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.003	-0.006	9.099	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.008	0.013	12.026	0.093	0.093	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.036	0.026	15.289	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.019	-0.013	17.678	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.860	0.920	10.593	0.611	0.611	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.059	0.023	7.994	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.008	0.000	14.610	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.053	0.014	12.743	0.045	0.045	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.857	0.912	18.275	0.437	0.437	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.003	-0.024	20.216	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.050	0.041	20.651	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	48	GLH	0	-0.090	-0.085	17.138	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.014	-0.005	15.825	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.031	0.001	12.215	0.027	0.027	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.070	0.044	11.932	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.008	0.002	6.315	-0.116	-0.116	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.015	0.006	7.676	0.148	0.148	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.955	-0.992	2.676	-6.618	-5.290	0.354	-0.490	-1.193	-0.003
55	A	55	LYS	1	0.939	0.971	3.514	1.962	2.191	0.004	-0.040	-0.193	0.000
56	A	56	ASP	-1	-0.913	-0.938	3.767	-1.343	-0.912	0.011	-0.204	-0.239	-0.001
57	A	57	ASN	0	0.025	-0.007	2.404	-4.138	-4.525	6.106	-2.201	-3.519	-0.009
58	A	58	ILE	0	0.009	0.003	2.750	-1.947	-1.179	1.520	0.316	-2.603	-0.016
59	A	59	ALA	0	0.019	0.006	2.409	-2.604	-1.065	0.899	-0.591	-1.846	-0.003
60	A	60	LEU	0	-0.014	-0.012	4.152	0.777	0.882	0.003	-0.027	-0.082	0.000
61	A	61	VAL	0	-0.012	-0.007	7.484	0.067	0.067	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.020	0.003	9.698	0.206	0.206	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.005	-0.003	13.278	0.027	0.027	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.006	-0.009	16.228	0.085	0.085	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.018	0.020	19.948	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.795	-0.851	19.422	-0.547	-0.547	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.005	-0.022	22.285	0.035	0.035	0.000	0.000	0.000	0.000
68	A	68	LYN	0	0.038	0.037	24.966	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.006	-0.005	27.352	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.830	0.927	21.252	0.401	0.401	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.063	0.049	20.986	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.056	0.035	21.024	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.885	0.957	21.285	0.336	0.336	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.013	-0.016	16.553	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.041	0.020	17.362	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.899	0.963	18.234	0.223	0.223	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.006	-0.001	17.338	0.029	0.029	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.049	0.034	12.358	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.015	0.005	14.512	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.840	-0.914	16.666	-0.175	-0.175	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.034	-0.032	13.199	0.054	0.054	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.025	-0.001	11.464	0.030	0.030	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.933	0.978	13.257	0.207	0.207	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.077	-0.041	15.822	0.059	0.059	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.032	0.040	11.943	0.061	0.061	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.062	-0.039	11.210	0.036	0.036	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	-0.022	8.512	-0.153	-0.153	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.025	-0.007	3.450	0.520	1.098	0.000	-0.190	-0.388	0.000
89	A	89	VAL	0	-0.027	-0.009	6.580	-0.592	-0.592	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.796	-0.884	8.363	-0.200	-0.200	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.875	-0.946	10.677	-0.477	-0.477	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.007	0.001	11.818	-0.207	-0.207	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.037	-0.020	12.294	0.139	0.139	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.018	-0.011	16.429	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.008	-0.002	19.012	0.044	0.044	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.875	0.926	21.545	0.262	0.262	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.825	-0.885	25.171	-0.300	-0.300	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.052	-0.044	28.235	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.825	-0.916	30.512	-0.196	-0.196	0.000	0.000	0.000	0.000
100	A	100	GLH	0	-0.135	-0.106	28.389	0.017	0.017	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.040	-0.017	31.753	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.028	0.014	32.793	0.012	0.012	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.779	-0.890	29.705	-0.222	-0.222	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.012	24.558	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.010	-0.004	25.362	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.914	-0.964	27.170	-0.161	-0.161	0.000	0.000	0.000	0.000
107	A	107	TRP	0	-0.023	-0.016	24.177	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.024	0.015	22.021	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.031	0.021	24.977	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.102	-0.050	26.707	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.023	-0.034	23.607	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.084	-0.032	21.220	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.978	0.987	25.100	0.147	0.147	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.973	-0.994	26.838	-0.106	-0.106	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.776	0.877	20.467	0.218	0.218	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.891	-0.925	24.258	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.018	-0.016	23.771	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.966	0.975	20.631	0.063	0.063	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.003	0.001	23.681	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.937	-0.971	21.527	-0.048	-0.048	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.033	-0.016	21.404	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.021	0.013	22.473	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.012	0.005	19.414	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.006	-0.002	21.158	0.043	0.043	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.049	-0.028	18.474	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.019	-0.004	19.237	0.030	0.030	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.821	-0.905	16.824	-0.171	-0.171	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.050	-0.018	15.843	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.030	-0.008	13.250	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.901	0.955	14.911	0.201	0.201	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.013	0.002	15.818	-0.099	-0.099	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.012	-0.011	15.379	0.093	0.093	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.019	0.008	19.250	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.001	-0.023	21.252	0.017	0.017	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.039	0.019	23.033	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.030	-0.008	22.232	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.050	0.022	26.274	0.015	0.015	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.030	-0.035	28.667	0.032	0.032	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.005	0.015	30.207	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.035	-0.020	32.795	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.017	-0.002	35.011	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.013	-0.024	36.845	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.850	-0.940	39.113	-0.134	-0.134	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.028	-0.004	41.788	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.023	-0.032	44.051	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.022	0.013	37.957	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.793	0.900	40.277	0.140	0.140	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.829	-0.918	37.785	-0.162	-0.162	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.868	0.939	35.991	0.187	0.187	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.975	0.992	32.160	0.168	0.168	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.803	-0.918	29.647	-0.238	-0.238	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.007	-0.018	24.403	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.795	-0.922	27.613	-0.288	-0.288	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.032	0.009	30.414	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.023	0.000	27.181	0.018	0.018	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.024	-0.006	25.689	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.016	-0.009	29.256	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.039	-0.050	30.677	0.015	0.015	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.019	-0.002	26.447	0.010	0.010	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.023	0.006	30.407	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.893	0.954	33.130	0.154	0.154	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.052	-0.005	30.542	0.010	0.010	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.783	-0.825	32.071	-0.189	-0.189	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.005	0.002	33.913	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.018	-0.007	34.287	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.023	-0.047	36.297	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.947	-0.964	39.246	-0.107	-0.107	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.938	0.976	39.934	0.141	0.141	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.036	0.022	40.170	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ARG	1	1.053	1.045	42.820	0.111	0.111	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.072	-0.059	44.630	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.045	0.011	43.840	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.004	0.028	40.416	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.905	0.963	44.514	0.096	0.096	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.033	0.016	48.149	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.023	0.005	43.095	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.074	-0.048	46.463	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.034	-0.042	47.395	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.900	-0.938	49.186	-0.100	-0.100	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.759	0.889	42.289	0.144	0.144	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.010	0.014	48.318	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.828	-0.907	46.299	-0.123	-0.123	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.888	0.961	43.957	0.116	0.116	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.017	0.008	40.776	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.059	-0.018	37.653	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.060	0.030	33.711	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.912	0.937	30.774	0.261	0.261	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.805	-0.892	34.677	-0.165	-0.165	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.010	-0.011	35.567	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	MET	0	0.015	0.019	31.006	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	HIS	0	0.033	0.006	33.813	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.030	-0.003	36.138	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.014	-0.002	30.606	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.000	-0.012	33.570	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.007	0.016	34.565	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.058	-0.021	36.551	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.073	-0.037	31.298	0.015	0.015	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.952	-0.966	34.349	-0.165	-0.165	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.122	-0.071	28.346	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.023	-0.001	33.124	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.049	-0.018	30.213	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.877	-0.942	30.374	-0.239	-0.239	0.000	0.000	0.000	0.000
203	A	203	CYS	0	-0.025	-0.008	27.090	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.073	0.032	28.428	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.015	0.005	23.435	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.005	0.007	23.971	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.015	0.003	25.203	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.035	-0.002	24.006	0.010	0.010	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.850	-0.924	19.779	-0.533	-0.533	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.958	0.988	22.414	0.240	0.240	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.060	-0.091	25.114	0.006	0.006	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.038	0.013	21.714	0.014	0.014	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.010	-0.002	21.697	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.031	-0.018	22.582	0.014	0.014	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.025	0.015	25.689	0.015	0.015	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.030	-0.017	19.549	0.017	0.017	0.000	0.000	0.000	0.000
217	A	217	HIS	0	-0.031	-0.016	21.352	0.017	0.017	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.781	0.877	25.451	0.223	0.223	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.033	-0.031	27.756	0.015	0.015	0.000	0.000	0.000	0.000
220	A	220	ARG	1	1.035	1.023	18.761	0.288	0.288	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.868	-0.951	25.177	-0.202	-0.202	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.035	0.003	27.318	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.043	0.010	21.394	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.007	0.009	22.080	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.889	0.941	24.363	0.157	0.157	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.001	-0.010	24.603	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.016	-0.013	20.437	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.003	0.009	24.429	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.791	-0.877	26.063	-0.158	-0.158	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.060	-0.018	26.559	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.027	-0.006	25.665	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.006	-0.018	21.059	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.005	-0.003	20.008	-0.045	-0.045	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.043	0.029	19.054	-0.033	-0.033	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.008	0.006	17.717	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.013	-0.021	15.709	-0.078	-0.078	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.956	-0.992	14.285	-0.373	-0.373	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.887	0.972	14.509	0.293	0.293	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.018	0.002	12.164	-0.071	-0.071	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.022	0.012	9.195	-0.269	-0.269	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.040	0.021	9.421	0.068	0.068	0.000	0.000	0.000	0.000

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