FMO DATABASE

FMODB ID: VQ5V1

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	OptHSide
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	-3166653.886575
FMO2-HF: Nuclear repulsion	3070905.724963
FMO2-HF: Total energy	-95748.161612
FMO2-MP2: Total energy	-96030.256365

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.
-13.799	-10.581	13.861	-3.501	-13.581	-0.049

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 : -0.051 / q_NPA : -0.009

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	0.010	0.008	2.899	-4.144	-1.352	0.262	-1.301	-1.753	-0.006
4	A	4	LYS	1	0.813	0.917	5.103	1.375	1.471	-0.001	-0.007	-0.088	0.000
5	A	5	LEU	0	-0.027	-0.004	8.199	-0.247	-0.247	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.007	-0.004	11.059	0.198	0.198	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.020	-0.007	13.656	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.007	0.005	17.033	0.062	0.062	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.827	-0.882	19.810	-0.332	-0.332	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.010	-0.005	23.020	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.890	0.935	18.966	0.588	0.588	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.022	0.002	21.303	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.821	-0.922	21.108	-0.427	-0.427	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.824	-0.905	16.227	-0.810	-0.810	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.068	-0.073	16.993	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.007	0.008	18.480	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.062	0.012	15.070	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.857	0.953	13.712	0.865	0.865	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.048	-0.028	14.443	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.010	0.011	16.550	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.033	0.003	10.775	0.018	0.018	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.799	-0.856	11.493	-0.972	-0.972	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.812	0.888	12.855	0.684	0.684	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.005	0.014	15.423	0.067	0.067	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.020	-0.013	11.676	0.048	0.048	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.001	0.008	11.067	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.021	-0.005	5.415	-0.085	-0.085	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.783	0.872	7.431	1.365	1.365	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.852	-0.943	7.564	-1.500	-1.500	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.021	0.007	6.819	0.071	0.071	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.943	0.960	7.077	1.200	1.200	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.996	0.991	9.899	0.613	0.613	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.039	-0.010	7.989	0.079	0.079	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.067	0.032	10.696	-0.189	-0.189	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.060	-0.022	8.339	0.163	0.163	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.859	-0.937	11.592	-0.780	-0.780	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.009	-0.002	8.758	0.017	0.017	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.012	0.014	11.961	0.117	0.117	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.043	0.032	15.158	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.024	-0.016	17.592	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.861	0.915	10.464	0.759	0.759	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.073	0.025	7.914	0.018	0.018	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.052	-0.033	14.571	0.030	0.030	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.056	0.024	12.723	0.054	0.054	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.839	0.905	18.282	0.485	0.485	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.000	-0.024	20.206	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.040	0.040	20.614	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	48	GLH	0	-0.063	-0.068	17.177	0.031	0.031	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.025	-0.018	15.621	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.022	0.007	11.942	0.038	0.038	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.051	0.037	11.712	-0.092	-0.092	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.007	-0.006	6.148	-0.124	-0.124	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.018	0.010	7.409	0.138	0.138	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.946	-0.989	2.753	-9.922	-7.838	0.849	-1.177	-1.755	-0.012
55	A	55	LYS	1	0.903	0.932	3.187	1.300	1.618	0.016	-0.070	-0.264	0.000
56	A	56	ASP	-1	-0.873	-0.902	4.156	0.063	0.315	0.003	-0.082	-0.174	0.000
57	A	57	ASN	0	-0.008	-0.019	2.537	-3.300	-4.784	7.034	-2.165	-3.386	-0.006
58	A	58	ILE	0	0.010	0.001	3.272	2.453	-0.558	2.930	2.749	-2.668	-0.013
59	A	59	ALA	0	0.027	0.010	2.292	-4.496	-3.010	2.747	-1.259	-2.975	-0.012
60	A	60	LEU	0	-0.017	-0.011	3.709	1.033	1.179	0.021	0.013	-0.180	0.000
61	A	61	VAL	0	-0.009	-0.006	7.224	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.010	0.000	9.512	0.256	0.256	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.003	-0.003	13.060	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.024	-0.025	16.042	0.108	0.108	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.021	0.017	19.770	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.772	-0.847	19.056	-0.591	-0.591	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.031	0.004	22.220	0.033	0.033	0.000	0.000	0.000	0.000
68	A	68	LYN	0	0.052	0.040	24.965	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.004	-0.005	27.238	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.805	0.912	21.311	0.448	0.448	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.047	0.040	20.656	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.068	0.042	21.105	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.845	0.949	20.582	0.399	0.399	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.006	-0.009	16.477	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.032	0.022	17.390	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.895	0.949	18.259	0.234	0.234	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.026	-0.022	17.313	0.033	0.033	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.075	0.043	12.337	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.028	0.016	14.477	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.790	-0.879	16.688	-0.156	-0.156	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.006	-0.010	13.124	0.052	0.052	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.036	-0.009	11.205	0.028	0.028	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.843	0.943	13.281	0.224	0.224	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.071	-0.041	15.839	0.058	0.058	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.034	0.041	11.967	0.057	0.057	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.055	-0.035	11.227	0.022	0.022	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.037	-0.021	8.552	-0.196	-0.196	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.017	-0.008	3.485	0.471	1.010	0.000	-0.202	-0.338	0.000
89	A	89	VAL	0	-0.023	-0.008	6.605	-0.521	-0.521	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.778	-0.865	8.653	0.427	0.427	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.815	-0.877	10.248	-0.179	-0.179	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.001	-0.003	11.285	-0.226	-0.226	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.025	-0.030	12.049	0.121	0.121	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.016	-0.010	15.918	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.011	-0.002	18.443	0.049	0.049	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.846	0.918	21.056	0.240	0.240	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.815	-0.880	24.671	-0.282	-0.282	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.046	-0.040	27.751	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.814	-0.895	30.056	-0.173	-0.173	0.000	0.000	0.000	0.000
100	A	100	GLH	0	-0.122	-0.089	27.990	0.014	0.014	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.031	-0.017	31.223	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.013	0.018	32.255	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.787	-0.896	29.122	-0.189	-0.189	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.004	-0.010	24.168	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.006	-0.012	24.933	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.886	-0.952	26.658	-0.141	-0.141	0.000	0.000	0.000	0.000
107	A	107	TRP	0	-0.009	-0.012	23.740	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.032	0.019	21.531	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.031	0.021	24.626	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.095	-0.048	26.465	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.011	-0.036	23.293	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.086	-0.032	21.267	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.898	0.937	25.165	0.136	0.136	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.882	-0.935	26.853	-0.101	-0.101	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.752	0.858	20.565	0.198	0.198	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.876	-0.913	24.305	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.020	-0.012	23.802	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.930	0.962	20.567	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.005	0.006	23.475	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.891	-0.941	21.378	0.068	0.068	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.023	-0.018	21.162	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.019	0.012	22.170	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.014	0.005	19.014	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.005	-0.008	20.692	0.040	0.040	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.039	-0.025	18.390	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.012	-0.016	19.225	0.019	0.019	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.792	-0.892	16.951	-0.144	-0.144	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.039	-0.013	15.879	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.041	-0.015	13.467	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.912	0.962	14.165	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.012	-0.003	15.333	-0.094	-0.094	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.014	-0.032	14.744	0.093	0.093	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.016	0.016	18.789	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.003	-0.029	20.871	0.020	0.020	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.044	0.022	22.597	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.028	-0.005	21.780	0.019	0.019	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.047	0.017	25.641	0.012	0.012	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.020	-0.025	27.924	0.027	0.027	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.007	0.013	29.488	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.025	-0.022	32.292	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.006	0.007	34.510	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.004	-0.014	36.273	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.780	-0.886	38.536	-0.119	-0.119	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.012	-0.002	41.175	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.003	-0.015	43.392	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.016	0.011	37.219	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.803	0.902	39.461	0.132	0.132	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.834	-0.927	36.675	-0.144	-0.144	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.785	0.874	34.633	0.192	0.192	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.942	0.976	31.650	0.144	0.144	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.760	-0.884	28.919	-0.228	-0.228	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.001	-0.013	23.351	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.785	-0.914	26.828	-0.278	-0.278	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.035	0.005	29.669	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.019	-0.001	26.472	0.019	0.019	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.005	-0.001	24.779	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.022	-0.012	28.564	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.043	-0.046	30.172	0.014	0.014	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.023	0.000	25.863	0.010	0.010	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.028	0.007	29.865	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.815	0.893	32.533	0.131	0.131	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.040	0.001	30.339	0.010	0.010	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.773	-0.822	31.504	-0.170	-0.170	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.004	-0.001	33.450	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.022	-0.014	33.745	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.004	-0.026	35.644	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.808	-0.870	38.628	-0.092	-0.092	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.922	0.975	38.847	0.138	0.138	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.028	0.015	39.278	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.877	0.930	42.160	0.102	0.102	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.044	-0.038	43.967	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.046	0.010	43.231	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.011	0.012	40.398	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.920	0.974	43.842	0.086	0.086	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.019	0.008	47.454	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.039	0.008	42.729	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.078	-0.051	45.684	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.046	-0.048	46.729	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.899	-0.939	48.627	-0.099	-0.099	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.737	0.869	41.680	0.139	0.139	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.013	0.016	47.734	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.815	-0.914	44.617	-0.122	-0.122	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.837	0.946	43.208	0.106	0.106	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.024	0.024	40.006	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.068	-0.059	37.161	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.043	0.019	32.948	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.888	0.916	29.970	0.256	0.256	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.760	-0.839	34.051	-0.164	-0.164	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.008	-0.009	34.983	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.002	0.014	30.194	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	HIS	0	0.041	0.014	33.230	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.029	-0.007	35.652	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.016	0.000	30.232	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.006	-0.013	33.137	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.001	0.018	34.149	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.057	-0.021	36.005	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.092	-0.048	31.317	0.013	0.013	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.948	-0.965	34.015	-0.172	-0.172	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.127	-0.079	28.126	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.041	0.007	32.935	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.051	-0.014	30.089	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.843	-0.913	30.302	-0.264	-0.264	0.000	0.000	0.000	0.000
203	A	203	CYS	0	-0.040	-0.027	26.825	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.063	0.032	28.168	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.017	0.007	23.093	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.013	0.009	23.608	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.016	0.004	24.953	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.022	-0.004	23.474	0.013	0.013	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.833	-0.885	19.102	-0.583	-0.583	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.953	0.986	22.010	0.245	0.245	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.045	-0.066	24.775	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.025	0.005	21.144	0.018	0.018	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.014	0.002	21.216	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.027	-0.020	22.124	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.027	0.012	25.321	0.019	0.019	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.020	-0.009	19.098	0.021	0.021	0.000	0.000	0.000	0.000
217	A	217	HIS	0	-0.033	-0.014	21.278	0.032	0.032	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.762	0.852	25.200	0.205	0.205	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.047	-0.042	27.468	0.019	0.019	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.977	0.994	19.427	0.178	0.178	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.810	-0.923	24.975	-0.145	-0.145	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.020	0.013	27.187	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.043	0.010	21.351	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.009	0.010	21.654	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.866	0.911	24.161	0.123	0.123	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.009	-0.014	23.797	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.007	-0.011	20.136	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.030	0.023	24.085	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.830	-0.875	25.849	-0.117	-0.117	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.052	-0.022	26.219	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.026	-0.006	25.357	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.014	-0.010	21.044	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.012	0.006	19.882	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.058	0.033	18.897	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.032	-0.003	17.410	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.006	-0.012	15.338	-0.063	-0.063	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.963	-0.999	14.073	-0.199	-0.199	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.828	0.944	14.568	0.153	0.153	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.016	-0.005	11.650	-0.034	-0.034	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.031	-0.001	9.490	-0.175	-0.175	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.033	0.016	9.609	0.072	0.072	0.000	0.000	0.000	0.000

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