FMO DATABASE

FMODB ID: 5J7RZ

Calculation Name: 2DPL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DPL

Chain ID: A

ChEMBL ID:

UniProt ID: O59072

Base Structure: X-ray

Registration Date: 2023-09-24

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	287
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3959034.832694
FMO2-HF: Nuclear repulsion	3847776.572445
FMO2-HF: Total energy	-111258.260249
FMO2-MP2: Total energy	-111588.743801

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.
-10.883	-2.883	5.206	-3.178	-10.026	-0.017

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 : 0.038 / q_NPA : 0.048

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	TRP	0	0.051	-0.005	2.767	-8.093	-1.869	4.731	-2.891	-8.063	-0.017
4	A	4	GLY	0	0.004	0.008	3.621	0.573	0.706	0.006	0.061	-0.200	0.000
5	A	5	ARG	1	0.878	0.952	5.469	-0.460	-0.460	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.014	0.010	2.712	-1.075	-0.199	0.470	-0.261	-1.084	0.000
7	A	7	VAL	0	-0.014	-0.020	4.765	0.194	0.267	-0.001	-0.009	-0.062	0.000
8	A	8	GLU	-1	-0.885	-0.917	7.531	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.864	-0.949	7.400	0.454	0.454	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.839	0.917	7.857	0.516	0.516	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.038	-0.024	9.750	0.080	0.080	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.818	0.897	12.447	0.216	0.216	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.787	-0.871	11.208	-0.220	-0.220	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.008	-0.006	12.914	0.035	0.035	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.815	0.895	15.800	0.370	0.370	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.949	-0.975	17.303	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.075	-0.027	17.102	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.059	-0.037	19.412	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.043	0.040	21.612	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.966	-0.993	23.681	-0.137	-0.137	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.010	-0.009	25.399	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.877	0.953	25.276	0.138	0.138	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.005	-0.001	21.440	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.023	-0.001	23.449	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.033	0.014	17.621	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.011	0.005	21.906	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.002	-0.002	19.912	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.010	0.001	20.869	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.042	0.027	21.144	0.021	0.021	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.009	-0.003	19.081	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.035	0.023	12.824	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.832	-0.907	13.159	-0.689	-0.689	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.003	-0.015	14.082	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.016	-0.021	15.977	0.018	0.018	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.010	-0.016	9.574	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.008	0.000	12.632	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.009	0.007	13.639	0.040	0.040	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.026	0.006	13.469	0.040	0.040	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.024	-0.006	8.863	0.031	0.031	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.057	0.014	13.036	0.063	0.063	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.021	-0.005	16.322	0.054	0.054	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.914	0.966	11.806	0.818	0.818	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.043	-0.002	15.338	0.041	0.041	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.016	-0.002	17.006	0.040	0.040	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.027	0.032	20.106	0.029	0.029	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.908	-0.963	22.040	-0.224	-0.224	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.857	0.938	23.247	0.212	0.212	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.021	0.001	19.058	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.004	-0.026	22.984	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.008	0.004	22.408	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.001	-0.006	24.084	0.015	0.015	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.019	0.019	25.499	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.002	0.000	27.078	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.027	0.010	29.580	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.026	-0.015	30.476	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.056	0.041	33.242	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.049	-0.030	32.676	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.034	0.031	28.033	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.838	0.895	25.005	0.266	0.266	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.921	0.937	31.234	0.145	0.145	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.025	0.028	31.343	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.772	-0.869	25.589	-0.282	-0.282	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.019	-0.011	27.760	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.836	-0.925	29.177	-0.207	-0.207	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.012	-0.005	22.334	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.003	0.015	23.776	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.002	-0.004	25.021	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.843	0.913	25.633	0.328	0.328	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.047	-0.029	20.872	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.008	-0.034	18.175	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.878	0.950	23.069	0.222	0.222	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.905	-0.965	26.312	-0.253	-0.253	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.855	-0.907	22.965	-0.368	-0.368	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.033	-0.019	16.221	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.011	0.024	21.646	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.064	-0.020	18.150	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.011	-0.001	23.694	0.026	0.026	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.028	-0.021	24.750	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.014	0.020	27.148	0.016	0.016	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.054	-0.040	29.189	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.001	-0.014	30.927	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.806	-0.865	32.974	-0.150	-0.150	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.019	0.004	34.500	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.011	-0.026	35.952	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.873	-0.926	37.696	-0.099	-0.099	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.829	0.899	37.683	0.112	0.112	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.001	0.009	32.440	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.002	-0.010	38.078	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.073	-0.057	40.864	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.017	-0.004	39.807	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.006	0.000	37.337	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.876	0.936	41.787	0.069	0.069	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.025	-0.026	45.470	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.025	0.004	41.293	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.050	-0.043	43.087	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.815	-0.908	40.539	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.009	-0.007	37.192	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.917	-0.949	35.646	-0.054	-0.054	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.809	-0.901	36.627	-0.062	-0.062	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.844	0.930	37.322	0.081	0.081	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.805	0.850	28.408	0.104	0.104	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.836	0.919	33.457	0.049	0.049	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.034	-0.014	35.260	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.013	-0.005	31.850	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.017	0.007	31.119	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.867	0.918	32.038	0.076	0.076	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.012	0.003	34.679	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.007	-0.007	26.291	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.001	0.001	29.610	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.833	-0.895	31.587	-0.087	-0.087	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.019	-0.016	32.349	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.003	-0.004	25.173	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.834	-0.908	30.635	-0.094	-0.094	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.881	-0.904	32.461	-0.102	-0.102	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.012	-0.018	30.904	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.035	0.010	29.455	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.839	0.907	30.956	0.088	0.088	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.847	0.931	34.179	0.113	0.113	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.045	-0.007	28.530	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.003	0.010	31.737	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.029	-0.008	26.177	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.807	-0.876	26.575	-0.096	-0.096	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.020	-0.024	21.501	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.001	0.004	21.888	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.008	-0.008	16.455	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.034	-0.029	17.251	0.018	0.018	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.005	-0.023	14.234	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.062	-0.057	14.130	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.020	0.001	11.163	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.016	0.016	10.701	0.092	0.092	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.078	-0.023	11.648	0.044	0.044	0.000	0.000	0.000	0.000
132	A	153	LEU	0	0.020	-0.006	27.126	0.000	0.000	0.000	0.000	0.000	0.000
133	A	154	ASN	0	-0.069	-0.028	30.197	0.002	0.002	0.000	0.000	0.000	0.000
134	A	155	LEU	0	0.005	0.010	25.352	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	156	LYS	1	0.863	0.939	23.057	0.105	0.105	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.019	-0.002	19.023	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	158	ILE	0	0.025	0.019	15.280	0.010	0.010	0.000	0.000	0.000	0.000
138	A	159	GLU	-1	-0.760	-0.859	14.413	-0.214	-0.214	0.000	0.000	0.000	0.000
139	A	160	PRO	0	-0.001	-0.016	11.197	0.008	0.008	0.000	0.000	0.000	0.000
140	A	161	LEU	0	-0.003	-0.009	8.593	-0.164	-0.164	0.000	0.000	0.000	0.000
141	A	162	ARG	1	0.877	0.948	9.599	0.118	0.118	0.000	0.000	0.000	0.000
142	A	163	ASP	-1	-0.938	-0.971	7.405	0.018	0.018	0.000	0.000	0.000	0.000
143	A	164	LEU	0	-0.033	0.005	3.876	-0.121	0.072	0.002	-0.026	-0.169	0.000
144	A	165	TYR	0	0.045	-0.009	7.135	0.204	0.204	0.000	0.000	0.000	0.000
145	A	166	LYS	1	0.935	0.968	8.565	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	167	ASP	-1	-0.943	-0.975	8.289	-0.532	-0.532	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.764	-0.882	4.556	-0.968	-0.661	-0.001	-0.026	-0.281	0.000
148	A	169	VAL	0	0.006	0.002	6.167	-0.560	-0.560	0.000	0.000	0.000	0.000
149	A	170	ARG	1	0.849	0.920	8.208	0.654	0.654	0.000	0.000	0.000	0.000
150	A	171	GLU	-1	-0.888	-0.926	4.241	-3.902	-3.708	-0.001	-0.026	-0.167	0.000
151	A	172	LEU	0	-0.016	0.000	5.499	0.152	0.152	0.000	0.000	0.000	0.000
152	A	173	ALA	0	-0.013	-0.019	7.293	0.334	0.334	0.000	0.000	0.000	0.000
153	A	174	LYS	1	0.891	0.938	10.219	1.164	1.164	0.000	0.000	0.000	0.000
154	A	175	PHE	0	-0.034	-0.009	7.515	0.119	0.119	0.000	0.000	0.000	0.000
155	A	176	LEU	0	-0.049	-0.031	9.304	0.207	0.207	0.000	0.000	0.000	0.000
156	A	177	GLY	0	-0.002	0.008	11.649	0.160	0.160	0.000	0.000	0.000	0.000
157	A	178	LEU	0	-0.023	0.003	13.466	0.125	0.125	0.000	0.000	0.000	0.000
158	A	179	PRO	0	0.010	-0.004	16.120	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	180	GLU	-1	-0.827	-0.911	17.116	-0.498	-0.498	0.000	0.000	0.000	0.000
160	A	181	LYS	1	0.959	0.977	18.174	0.369	0.369	0.000	0.000	0.000	0.000
161	A	182	ILE	0	-0.046	-0.016	16.588	0.032	0.032	0.000	0.000	0.000	0.000
162	A	183	TYR	0	0.050	0.032	13.183	0.002	0.002	0.000	0.000	0.000	0.000
163	A	184	ASN	0	-0.053	-0.035	14.755	-0.095	-0.095	0.000	0.000	0.000	0.000
164	A	185	ARG	1	0.766	0.915	17.160	0.425	0.425	0.000	0.000	0.000	0.000
165	A	186	MET	0	0.035	0.028	19.364	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	187	PRO	0	-0.028	-0.012	20.597	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	188	PHE	0	0.008	-0.006	22.103	0.029	0.029	0.000	0.000	0.000	0.000
168	A	189	PRO	0	0.025	0.018	24.323	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	190	GLY	0	0.050	0.038	26.191	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	191	PRO	0	-0.034	-0.024	26.910	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	192	GLY	0	0.014	0.003	29.130	0.007	0.007	0.000	0.000	0.000	0.000
172	A	193	LEU	0	-0.004	-0.034	30.359	0.009	0.009	0.000	0.000	0.000	0.000
173	A	194	ALA	0	0.023	0.029	33.567	0.010	0.010	0.000	0.000	0.000	0.000
174	A	195	VAL	0	-0.034	-0.018	31.346	0.009	0.009	0.000	0.000	0.000	0.000
175	A	196	ARG	1	0.759	0.864	28.441	0.154	0.154	0.000	0.000	0.000	0.000
176	A	197	VAL	0	0.021	0.008	35.517	0.003	0.003	0.000	0.000	0.000	0.000
177	A	198	ILE	0	-0.011	0.004	38.960	0.001	0.001	0.000	0.000	0.000	0.000
178	A	199	GLY	0	0.007	0.006	41.177	0.002	0.002	0.000	0.000	0.000	0.000
179	A	200	GLU	-1	-0.828	-0.902	41.879	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	201	VAL	0	0.041	0.033	38.446	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	202	THR	0	0.000	-0.005	41.616	0.001	0.001	0.000	0.000	0.000	0.000
182	A	203	PRO	0	0.076	0.015	41.840	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	204	GLU	-1	-0.782	-0.854	42.326	-0.091	-0.091	0.000	0.000	0.000	0.000
184	A	205	LYS	1	0.875	0.940	42.303	0.071	0.071	0.000	0.000	0.000	0.000
185	A	206	ILE	0	-0.013	0.000	36.562	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	207	ARG	1	0.772	0.844	38.606	0.086	0.086	0.000	0.000	0.000	0.000
187	A	208	ILE	0	0.016	0.005	40.223	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	209	VAL	0	-0.002	-0.003	36.397	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	210	ARG	1	0.809	0.898	34.367	0.141	0.141	0.000	0.000	0.000	0.000
190	A	211	GLU	-1	-0.838	-0.916	35.900	-0.148	-0.148	0.000	0.000	0.000	0.000
191	A	212	ALA	0	0.026	0.010	37.708	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	213	ASN	0	-0.066	-0.054	30.571	0.003	0.003	0.000	0.000	0.000	0.000
193	A	214	ALA	0	-0.018	-0.003	33.035	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	215	ILE	0	0.040	0.033	33.771	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	216	VAL	0	-0.023	-0.015	31.931	0.000	0.000	0.000	0.000	0.000	0.000
196	A	217	GLU	-1	-0.823	-0.909	27.665	-0.226	-0.226	0.000	0.000	0.000	0.000
197	A	218	GLU	-1	-0.819	-0.898	30.320	-0.162	-0.162	0.000	0.000	0.000	0.000
198	A	219	GLU	-1	-0.791	-0.874	32.640	-0.130	-0.130	0.000	0.000	0.000	0.000
199	A	220	VAL	0	-0.047	-0.023	28.004	0.004	0.004	0.000	0.000	0.000	0.000
200	A	221	GLU	-1	-0.965	-0.975	27.412	-0.236	-0.236	0.000	0.000	0.000	0.000
201	A	222	ARG	1	0.815	0.886	29.243	0.143	0.143	0.000	0.000	0.000	0.000
202	A	223	ALA	0	-0.060	-0.025	31.901	0.005	0.005	0.000	0.000	0.000	0.000
203	A	224	GLY	0	-0.011	0.005	27.816	0.005	0.005	0.000	0.000	0.000	0.000
204	A	225	LEU	0	-0.038	-0.020	26.898	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	226	ARG	1	0.904	0.936	20.983	0.225	0.225	0.000	0.000	0.000	0.000
206	A	227	PRO	0	0.006	0.020	23.301	0.002	0.002	0.000	0.000	0.000	0.000
207	A	228	TRP	0	-0.014	0.000	18.605	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	229	GLN	0	-0.040	-0.052	23.261	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	230	ALA	0	0.047	0.013	26.048	0.017	0.017	0.000	0.000	0.000	0.000
210	A	231	PHE	0	-0.042	-0.012	28.945	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	232	ALA	0	0.012	0.018	31.792	0.011	0.011	0.000	0.000	0.000	0.000
212	A	233	VAL	0	0.003	-0.007	35.224	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	234	LEU	0	-0.002	0.007	37.528	0.005	0.005	0.000	0.000	0.000	0.000
214	A	235	LEU	0	0.021	-0.007	40.723	0.002	0.002	0.000	0.000	0.000	0.000
215	A	236	GLY	0	0.029	0.029	42.985	0.003	0.003	0.000	0.000	0.000	0.000
216	A	237	VAL	0	-0.016	-0.013	46.016	0.003	0.003	0.000	0.000	0.000	0.000
217	A	238	LYS	1	0.822	0.910	48.330	0.059	0.059	0.000	0.000	0.000	0.000
218	A	239	THR	0	0.012	0.013	50.117	0.004	0.004	0.000	0.000	0.000	0.000
219	A	240	VAL	0	-0.040	-0.030	52.602	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	241	GLY	0	0.033	0.025	54.034	0.000	0.000	0.000	0.000	0.000	0.000
221	A	242	VAL	0	0.006	-0.007	54.982	0.002	0.002	0.000	0.000	0.000	0.000
222	A	243	GLN	0	-0.032	-0.017	54.884	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	244	GLY	0	0.025	0.019	56.181	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	245	ASP	-1	-0.904	-0.944	59.150	-0.047	-0.047	0.000	0.000	0.000	0.000
225	A	246	ILE	0	0.008	0.004	60.636	0.002	0.002	0.000	0.000	0.000	0.000
226	A	247	ARG	1	0.915	0.950	59.247	0.040	0.040	0.000	0.000	0.000	0.000
227	A	248	ALA	0	-0.002	-0.005	56.180	0.000	0.000	0.000	0.000	0.000	0.000
228	A	249	TYR	0	-0.019	-0.010	53.963	0.001	0.001	0.000	0.000	0.000	0.000
229	A	250	LYS	1	0.839	0.931	50.056	0.063	0.063	0.000	0.000	0.000	0.000
230	A	251	GLU	-1	-0.782	-0.893	45.789	-0.065	-0.065	0.000	0.000	0.000	0.000
231	A	252	THR	0	-0.034	-0.026	44.471	0.002	0.002	0.000	0.000	0.000	0.000
232	A	253	ILE	0	-0.002	0.000	39.278	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	254	ALA	0	-0.017	0.000	38.917	0.004	0.004	0.000	0.000	0.000	0.000
234	A	255	VAL	0	0.006	-0.010	35.020	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	256	ARG	1	0.794	0.894	31.444	0.084	0.084	0.000	0.000	0.000	0.000
236	A	257	ILE	0	0.024	0.008	29.489	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	258	VAL	0	-0.020	-0.002	26.713	0.012	0.012	0.000	0.000	0.000	0.000
238	A	259	GLU	-1	-0.800	-0.897	25.438	-0.110	-0.110	0.000	0.000	0.000	0.000
239	A	260	SER	0	-0.022	-0.060	23.274	0.014	0.014	0.000	0.000	0.000	0.000
240	A	261	ILE	0	0.024	0.026	18.231	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	262	ASP	-1	-0.902	-0.980	17.863	-0.086	-0.086	0.000	0.000	0.000	0.000
242	A	263	GLY	0	0.031	0.028	19.547	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	264	MET	0	-0.023	0.005	22.360	0.014	0.014	0.000	0.000	0.000	0.000
244	A	265	THR	0	-0.023	-0.016	24.068	0.006	0.006	0.000	0.000	0.000	0.000
245	A	266	ALA	0	-0.008	0.008	25.436	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	267	ASN	0	-0.066	-0.030	27.629	0.012	0.012	0.000	0.000	0.000	0.000
247	A	268	ALA	0	0.046	0.019	29.811	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	269	MET	0	-0.021	0.011	28.480	0.002	0.002	0.000	0.000	0.000	0.000
249	A	270	ASN	0	0.000	0.014	31.626	0.002	0.002	0.000	0.000	0.000	0.000
250	A	271	VAL	0	-0.017	-0.011	32.378	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	272	PRO	0	0.050	0.025	33.380	0.007	0.007	0.000	0.000	0.000	0.000
252	A	273	TRP	0	0.047	0.012	36.581	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	274	GLU	-1	-0.810	-0.888	39.192	-0.095	-0.095	0.000	0.000	0.000	0.000
254	A	275	VAL	0	0.009	0.003	33.941	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	276	LEU	0	0.020	0.011	36.512	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	277	GLN	0	-0.024	-0.018	38.963	0.000	0.000	0.000	0.000	0.000	0.000
257	A	278	ARG	1	0.846	0.914	36.235	0.111	0.111	0.000	0.000	0.000	0.000
258	A	279	ILE	0	0.031	0.020	34.927	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	280	ALA	0	-0.018	-0.009	39.341	0.001	0.001	0.000	0.000	0.000	0.000
260	A	281	PHE	0	0.003	0.004	42.665	0.002	0.002	0.000	0.000	0.000	0.000
261	A	282	ARG	1	0.744	0.834	36.857	0.129	0.129	0.000	0.000	0.000	0.000
262	A	283	ILE	0	-0.012	0.000	38.489	0.000	0.000	0.000	0.000	0.000	0.000
263	A	284	THR	0	-0.072	-0.047	42.579	0.002	0.002	0.000	0.000	0.000	0.000
264	A	285	SER	0	-0.078	-0.047	45.777	0.002	0.002	0.000	0.000	0.000	0.000
265	A	286	GLU	-1	-0.821	-0.888	41.442	-0.113	-0.113	0.000	0.000	0.000	0.000
266	A	287	ILE	0	-0.042	-0.002	40.650	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	288	PRO	0	0.057	0.037	45.360	0.004	0.004	0.000	0.000	0.000	0.000
268	A	289	GLU	-1	-0.800	-0.888	46.896	-0.081	-0.081	0.000	0.000	0.000	0.000
269	A	290	VAL	0	-0.038	-0.018	43.471	0.003	0.003	0.000	0.000	0.000	0.000
270	A	291	GLY	0	-0.014	-0.008	46.866	0.001	0.001	0.000	0.000	0.000	0.000
271	A	292	ARG	1	0.878	0.929	46.558	0.055	0.055	0.000	0.000	0.000	0.000
272	A	293	VAL	0	0.036	0.023	40.896	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	294	LEU	0	-0.049	-0.020	42.079	0.004	0.004	0.000	0.000	0.000	0.000
274	A	295	TYR	0	0.014	-0.016	33.838	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	296	ASP	-1	-0.818	-0.904	35.603	-0.058	-0.058	0.000	0.000	0.000	0.000
276	A	297	ILE	0	-0.011	-0.005	36.134	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	298	THR	0	-0.051	-0.033	36.355	0.009	0.009	0.000	0.000	0.000	0.000
278	A	299	ASN	0	0.017	0.022	32.506	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	300	LYS	1	0.872	0.969	26.322	0.059	0.059	0.000	0.000	0.000	0.000
280	A	301	PRO	0	0.034	0.009	29.964	0.001	0.001	0.000	0.000	0.000	0.000
281	A	302	PRO	0	-0.018	-0.032	33.073	0.000	0.000	0.000	0.000	0.000	0.000
282	A	303	ALA	0	0.006	0.004	34.942	0.000	0.000	0.000	0.000	0.000	0.000
283	A	304	THR	0	0.014	0.002	31.756	0.003	0.003	0.000	0.000	0.000	0.000
284	A	305	ILE	0	0.000	-0.002	26.478	0.002	0.002	0.000	0.000	0.000	0.000
285	A	306	GLU	-1	-0.731	-0.833	29.106	-0.141	-0.141	0.000	0.000	0.000	0.000
286	A	307	PHE	0	-0.010	-0.009	32.349	0.009	0.009	0.000	0.000	0.000	0.000
287	A	308	GLU	-1	-0.747	-0.831	32.181	-0.098	-0.098	0.000	0.000	0.000	0.000

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