FMO DATABASE

FMODB ID: 4J2QN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3956695.149798
FMO2-HF: Nuclear repulsion	3845438.02754
FMO2-HF: Total energy	-111257.122258
FMO2-MP2: Total energy	-111587.585198

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.
-2.694	2.6	3.422	-1.409	-7.305	-0.022

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 : 0.035 / 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	TRP	0	0.090	0.024	2.534	-4.707	-0.542	3.390	-1.286	-6.269	-0.022
4	A	4	GLY	0	0.005	0.014	4.012	0.830	1.071	0.005	-0.020	-0.225	0.000
5	A	5	ARG	1	0.945	0.979	4.788	0.528	0.664	-0.001	-0.006	-0.129	0.000
6	A	6	PHE	0	0.034	0.022	3.200	-0.007	0.531	0.030	-0.089	-0.479	0.000
7	A	7	VAL	0	-0.011	-0.017	5.097	0.461	0.522	-0.001	-0.003	-0.057	0.000
8	A	8	GLU	-1	-0.934	-0.950	8.194	-0.276	-0.276	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.932	-0.978	7.213	-0.175	-0.175	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.894	0.961	8.820	0.334	0.334	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.047	-0.023	10.550	0.090	0.090	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.858	0.922	12.976	0.334	0.334	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.834	-0.910	12.058	-0.070	-0.070	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.016	-0.014	14.158	0.038	0.038	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.807	0.895	16.673	0.334	0.334	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.944	-0.973	17.316	-0.093	-0.093	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.075	-0.020	17.888	0.029	0.029	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.074	-0.044	20.317	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.025	0.024	22.381	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.978	-0.999	24.430	-0.104	-0.104	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.029	0.018	26.354	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.892	0.960	26.258	0.088	0.088	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.007	0.000	22.576	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.021	0.000	24.619	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.026	0.008	19.474	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.005	0.014	23.571	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.007	-0.010	21.227	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.000	-0.015	21.573	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.030	0.019	22.113	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.032	-0.014	19.800	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.018	0.014	13.278	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.814	-0.901	14.399	-0.278	-0.278	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.018	-0.001	15.481	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.046	-0.033	16.816	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.027	0.000	10.814	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.003	0.003	14.091	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.012	0.005	15.330	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.025	0.012	14.508	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.019	-0.007	10.042	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.054	0.016	14.148	0.019	0.019	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.021	0.015	17.390	0.029	0.029	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.904	0.961	12.774	0.661	0.661	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.043	-0.012	16.203	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.011	-0.008	17.782	0.022	0.022	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.020	0.027	20.989	0.022	0.022	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.902	-0.967	22.946	-0.164	-0.164	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.881	0.957	23.435	0.168	0.168	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.025	-0.004	20.242	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.033	-0.033	24.068	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.011	0.003	23.815	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.004	-0.005	25.525	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.019	0.017	27.095	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.007	0.004	28.445	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.010	-0.009	30.759	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.043	-0.001	31.703	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.055	0.042	34.343	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.052	-0.037	33.441	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.024	0.027	29.022	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.907	0.952	24.582	0.178	0.178	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.984	0.978	31.413	0.115	0.115	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.011	0.022	31.251	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.814	-0.900	26.287	-0.180	-0.180	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.012	-0.018	28.147	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.843	-0.928	29.753	-0.152	-0.152	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.000	-0.003	22.277	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.004	0.012	24.552	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.001	-0.002	25.695	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.978	0.996	26.752	0.226	0.226	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.008	-0.006	21.095	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.008	-0.037	19.213	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.881	0.955	23.985	0.164	0.164	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.918	-0.967	27.328	-0.200	-0.200	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.987	-0.989	23.547	-0.318	-0.318	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.057	-0.033	17.172	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.005	0.014	22.524	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.067	-0.024	19.508	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.009	0.016	24.844	0.016	0.016	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.031	-0.027	26.363	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.024	0.020	28.403	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.003	0.009	30.663	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.001	-0.012	32.329	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.871	-0.919	34.272	-0.096	-0.096	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.017	0.001	35.938	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.003	-0.014	36.889	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.874	-0.930	38.813	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.845	0.915	39.453	0.067	0.067	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.002	0.005	33.977	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.002	-0.011	39.351	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.089	-0.054	41.955	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.008	0.000	41.195	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.012	-0.004	38.437	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.942	0.982	42.965	0.042	0.042	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.028	-0.027	46.591	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.026	0.003	42.385	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.060	-0.047	44.020	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.817	-0.912	41.839	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.000	-0.014	37.939	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.919	-0.948	37.130	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.884	-0.953	37.874	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.821	0.917	38.328	0.044	0.044	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.819	0.864	29.280	0.045	0.045	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.945	0.995	34.833	0.014	0.014	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.044	-0.019	36.840	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.007	-0.002	33.142	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.013	0.006	32.693	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.886	0.927	33.629	0.036	0.036	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.018	0.007	36.490	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.009	-0.008	27.996	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.002	0.000	31.481	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.851	-0.905	33.475	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.021	-0.015	33.962	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.014	26.871	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.926	-0.967	32.463	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.910	-0.932	34.080	-0.063	-0.063	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.035	-0.029	32.545	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.035	0.008	30.977	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.937	0.970	32.413	0.046	0.046	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.882	0.940	35.491	0.067	0.067	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.022	0.005	29.834	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.015	-0.004	32.898	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.024	-0.004	27.315	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.883	-0.940	27.548	-0.061	-0.061	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.003	-0.007	22.571	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.000	0.003	23.120	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.004	-0.004	17.719	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.018	-0.023	18.648	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.011	-0.024	16.146	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.045	-0.042	15.979	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.014	0.002	12.681	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.026	0.018	11.723	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.095	-0.029	12.684	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	153	LEU	0	0.028	0.001	28.638	0.001	0.001	0.000	0.000	0.000	0.000
133	A	154	ASN	0	-0.083	-0.032	31.348	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	155	LEU	0	0.025	0.019	26.499	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	156	LYS	1	0.942	0.985	23.817	0.047	0.047	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.016	-0.001	20.027	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	158	ILE	0	0.025	0.022	16.387	0.007	0.007	0.000	0.000	0.000	0.000
138	A	159	GLU	-1	-0.798	-0.895	15.774	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	160	PRO	0	-0.006	-0.023	12.391	0.031	0.031	0.000	0.000	0.000	0.000
140	A	161	LEU	0	-0.011	-0.015	10.252	-0.048	-0.048	0.000	0.000	0.000	0.000
141	A	162	ARG	1	0.890	0.960	11.292	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	163	ASP	-1	-0.929	-0.959	8.293	0.338	0.338	0.000	0.000	0.000	0.000
143	A	164	LEU	0	-0.037	-0.001	5.525	0.188	0.188	0.000	0.000	0.000	0.000
144	A	165	TYR	0	0.055	0.001	8.270	-0.282	-0.282	0.000	0.000	0.000	0.000
145	A	166	LYS	1	0.931	0.962	9.209	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	167	ASP	-1	-0.922	-0.968	8.307	-0.290	-0.290	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.770	-0.883	4.970	1.516	1.516	0.000	0.000	0.000	0.000
148	A	169	VAL	0	-0.012	-0.003	6.263	-0.406	-0.406	0.000	0.000	0.000	0.000
149	A	170	ARG	1	0.886	0.940	8.830	0.314	0.314	0.000	0.000	0.000	0.000
150	A	171	GLU	-1	-0.922	-0.955	4.732	-2.972	-2.819	-0.001	-0.005	-0.146	0.000
151	A	172	LEU	0	-0.014	0.005	6.361	-0.116	-0.116	0.000	0.000	0.000	0.000
152	A	173	ALA	0	-0.009	-0.020	7.389	0.101	0.101	0.000	0.000	0.000	0.000
153	A	174	LYS	1	0.927	0.966	9.966	1.040	1.040	0.000	0.000	0.000	0.000
154	A	175	PHE	0	-0.039	-0.013	7.631	0.028	0.028	0.000	0.000	0.000	0.000
155	A	176	LEU	0	-0.051	-0.032	9.701	0.127	0.127	0.000	0.000	0.000	0.000
156	A	177	GLY	0	-0.005	0.007	12.109	0.123	0.123	0.000	0.000	0.000	0.000
157	A	178	LEU	0	-0.022	0.005	13.839	0.101	0.101	0.000	0.000	0.000	0.000
158	A	179	PRO	0	0.017	0.001	15.960	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	180	GLU	-1	-0.826	-0.927	16.781	-0.393	-0.393	0.000	0.000	0.000	0.000
160	A	181	LYS	1	0.929	0.966	17.831	0.319	0.319	0.000	0.000	0.000	0.000
161	A	182	ILE	0	-0.062	-0.020	16.600	0.034	0.034	0.000	0.000	0.000	0.000
162	A	183	TYR	0	0.011	0.002	12.955	0.015	0.015	0.000	0.000	0.000	0.000
163	A	184	ASN	0	-0.036	-0.020	14.571	-0.054	-0.054	0.000	0.000	0.000	0.000
164	A	185	ARG	1	0.832	0.955	16.951	0.282	0.282	0.000	0.000	0.000	0.000
165	A	186	MET	0	0.037	0.032	19.264	0.007	0.007	0.000	0.000	0.000	0.000
166	A	187	PRO	0	-0.043	-0.018	20.516	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	188	PHE	0	-0.012	-0.021	22.187	0.012	0.012	0.000	0.000	0.000	0.000
168	A	189	PRO	0	0.022	0.008	24.932	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	190	GLY	0	0.046	0.043	27.103	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	191	PRO	0	-0.029	-0.023	27.944	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	192	GLY	0	0.017	0.010	29.926	0.002	0.002	0.000	0.000	0.000	0.000
172	A	193	LEU	0	-0.003	-0.035	31.014	0.006	0.006	0.000	0.000	0.000	0.000
173	A	194	ALA	0	0.020	0.030	34.025	0.005	0.005	0.000	0.000	0.000	0.000
174	A	195	VAL	0	-0.031	-0.021	31.957	0.006	0.006	0.000	0.000	0.000	0.000
175	A	196	ARG	1	0.755	0.868	28.514	0.095	0.095	0.000	0.000	0.000	0.000
176	A	197	VAL	0	0.027	0.013	35.807	0.000	0.000	0.000	0.000	0.000	0.000
177	A	198	ILE	0	-0.005	0.006	39.300	0.002	0.002	0.000	0.000	0.000	0.000
178	A	199	GLY	0	-0.007	-0.003	41.585	0.000	0.000	0.000	0.000	0.000	0.000
179	A	200	GLU	-1	-0.852	-0.923	42.575	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	201	VAL	0	0.029	0.023	39.276	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	202	THR	0	0.006	0.000	42.355	0.000	0.000	0.000	0.000	0.000	0.000
182	A	203	PRO	0	0.063	0.006	42.470	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	204	GLU	-1	-0.771	-0.868	42.779	-0.066	-0.066	0.000	0.000	0.000	0.000
184	A	205	LYS	1	0.885	0.945	42.637	0.044	0.044	0.000	0.000	0.000	0.000
185	A	206	ILE	0	-0.010	0.004	37.239	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	207	ARG	1	0.836	0.914	38.850	0.064	0.064	0.000	0.000	0.000	0.000
187	A	208	ILE	0	0.019	0.010	40.271	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	209	VAL	0	-0.003	-0.005	36.570	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	210	ARG	1	0.816	0.902	34.720	0.097	0.097	0.000	0.000	0.000	0.000
190	A	211	GLU	-1	-0.896	-0.956	35.748	-0.109	-0.109	0.000	0.000	0.000	0.000
191	A	212	ALA	0	0.022	0.007	37.537	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	213	ASN	0	-0.067	-0.053	30.445	0.003	0.003	0.000	0.000	0.000	0.000
193	A	214	ALA	0	-0.005	0.005	32.848	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	215	ILE	0	0.042	0.035	33.568	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	216	VAL	0	-0.030	-0.019	31.763	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	217	GLU	-1	-0.871	-0.950	27.937	-0.164	-0.164	0.000	0.000	0.000	0.000
197	A	218	GLU	-1	-0.840	-0.922	30.107	-0.134	-0.134	0.000	0.000	0.000	0.000
198	A	219	GLU	-1	-0.796	-0.879	32.405	-0.112	-0.112	0.000	0.000	0.000	0.000
199	A	220	VAL	0	-0.056	-0.026	27.846	0.001	0.001	0.000	0.000	0.000	0.000
200	A	221	GLU	-1	-0.953	-0.971	27.409	-0.201	-0.201	0.000	0.000	0.000	0.000
201	A	222	ARG	1	0.800	0.885	28.993	0.118	0.118	0.000	0.000	0.000	0.000
202	A	223	ALA	0	-0.062	-0.028	31.670	0.002	0.002	0.000	0.000	0.000	0.000
203	A	224	GLY	0	-0.028	-0.006	27.618	0.002	0.002	0.000	0.000	0.000	0.000
204	A	225	LEU	0	-0.060	-0.028	26.764	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	226	ARG	1	0.945	0.958	20.805	0.226	0.226	0.000	0.000	0.000	0.000
206	A	227	PRO	0	0.011	0.019	23.193	0.000	0.000	0.000	0.000	0.000	0.000
207	A	228	TRP	0	-0.008	0.002	18.513	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	229	GLN	0	-0.029	-0.042	23.229	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	230	ALA	0	0.042	0.012	26.016	0.009	0.009	0.000	0.000	0.000	0.000
210	A	231	PHE	0	-0.051	-0.015	29.127	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	232	ALA	0	0.017	0.021	31.725	0.007	0.007	0.000	0.000	0.000	0.000
212	A	233	VAL	0	0.001	-0.005	35.182	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	234	LEU	0	-0.006	0.003	37.509	0.002	0.002	0.000	0.000	0.000	0.000
214	A	235	LEU	0	0.011	-0.014	40.669	0.003	0.003	0.000	0.000	0.000	0.000
215	A	236	GLY	0	0.023	0.028	43.032	0.003	0.003	0.000	0.000	0.000	0.000
216	A	237	VAL	0	-0.018	-0.009	46.183	0.002	0.002	0.000	0.000	0.000	0.000
217	A	238	LYS	1	0.855	0.913	48.314	0.039	0.039	0.000	0.000	0.000	0.000
218	A	239	THR	0	0.013	0.014	50.170	0.003	0.003	0.000	0.000	0.000	0.000
219	A	240	VAL	0	-0.041	-0.032	52.561	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	241	GLY	0	0.028	0.022	53.928	0.000	0.000	0.000	0.000	0.000	0.000
221	A	242	VAL	0	-0.001	-0.009	54.881	0.002	0.002	0.000	0.000	0.000	0.000
222	A	243	GLN	0	-0.033	-0.024	54.826	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	244	GLY	0	0.029	0.025	56.027	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	245	ASP	-1	-0.911	-0.944	58.975	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	246	ILE	0	0.013	0.005	60.497	0.002	0.002	0.000	0.000	0.000	0.000
226	A	247	ARG	1	0.924	0.960	59.151	0.029	0.029	0.000	0.000	0.000	0.000
227	A	248	ALA	0	0.002	-0.006	55.945	0.000	0.000	0.000	0.000	0.000	0.000
228	A	249	TYR	0	-0.032	-0.015	53.858	0.000	0.000	0.000	0.000	0.000	0.000
229	A	250	LYS	1	0.866	0.952	49.918	0.047	0.047	0.000	0.000	0.000	0.000
230	A	251	GLU	-1	-0.807	-0.894	45.837	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	252	THR	0	-0.025	-0.022	44.326	0.000	0.000	0.000	0.000	0.000	0.000
232	A	253	ILE	0	0.007	0.006	39.227	0.000	0.000	0.000	0.000	0.000	0.000
233	A	254	ALA	0	-0.024	-0.004	38.833	0.002	0.002	0.000	0.000	0.000	0.000
234	A	255	VAL	0	0.011	-0.006	34.895	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	256	ARG	1	0.805	0.907	31.379	0.054	0.054	0.000	0.000	0.000	0.000
236	A	257	ILE	0	0.025	0.008	29.549	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	258	VAL	0	-0.025	-0.003	26.712	0.009	0.009	0.000	0.000	0.000	0.000
238	A	259	GLU	-1	-0.819	-0.907	25.440	-0.104	-0.104	0.000	0.000	0.000	0.000
239	A	260	SER	0	-0.025	-0.053	23.485	0.016	0.016	0.000	0.000	0.000	0.000
240	A	261	ILE	0	0.029	0.031	18.404	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	262	ASP	-1	-0.907	-0.981	17.895	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	263	GLY	0	0.009	0.016	19.705	0.007	0.007	0.000	0.000	0.000	0.000
243	A	264	MET	0	-0.020	0.001	22.559	0.010	0.010	0.000	0.000	0.000	0.000
244	A	265	THR	0	-0.032	-0.013	24.305	0.003	0.003	0.000	0.000	0.000	0.000
245	A	266	ALA	0	-0.001	0.000	25.594	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	267	ASN	0	-0.041	-0.012	27.753	0.009	0.009	0.000	0.000	0.000	0.000
247	A	268	ALA	0	0.042	0.020	29.857	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	269	MET	0	-0.023	-0.004	27.995	0.001	0.001	0.000	0.000	0.000	0.000
249	A	270	ASN	0	0.001	0.018	31.609	0.002	0.002	0.000	0.000	0.000	0.000
250	A	271	VAL	0	-0.014	-0.008	32.387	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	272	PRO	0	0.045	0.024	33.202	0.006	0.006	0.000	0.000	0.000	0.000
252	A	273	TRP	0	0.063	0.014	36.445	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	274	GLU	-1	-0.892	-0.948	39.050	-0.084	-0.084	0.000	0.000	0.000	0.000
254	A	275	VAL	0	-0.004	-0.004	33.855	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	276	LEU	0	0.019	0.006	36.513	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	277	GLN	0	-0.023	-0.016	38.832	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	278	ARG	1	0.933	0.980	36.413	0.099	0.099	0.000	0.000	0.000	0.000
258	A	279	ILE	0	0.039	0.027	34.872	0.000	0.000	0.000	0.000	0.000	0.000
259	A	280	ALA	0	-0.020	-0.011	39.179	0.001	0.001	0.000	0.000	0.000	0.000
260	A	281	PHE	0	-0.002	-0.001	42.527	0.002	0.002	0.000	0.000	0.000	0.000
261	A	282	ARG	1	0.755	0.848	36.708	0.105	0.105	0.000	0.000	0.000	0.000
262	A	283	ILE	0	0.003	0.008	38.522	0.001	0.001	0.000	0.000	0.000	0.000
263	A	284	THR	0	-0.077	-0.048	42.420	0.002	0.002	0.000	0.000	0.000	0.000
264	A	285	SER	0	-0.077	-0.036	45.407	0.001	0.001	0.000	0.000	0.000	0.000
265	A	286	GLU	-1	-0.821	-0.897	41.333	-0.092	-0.092	0.000	0.000	0.000	0.000
266	A	287	ILE	0	-0.042	-0.001	40.570	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	288	PRO	0	0.047	0.028	45.193	0.003	0.003	0.000	0.000	0.000	0.000
268	A	289	GLU	-1	-0.877	-0.955	46.812	-0.059	-0.059	0.000	0.000	0.000	0.000
269	A	290	VAL	0	-0.045	-0.019	43.388	0.003	0.003	0.000	0.000	0.000	0.000
270	A	291	GLY	0	-0.015	-0.009	46.760	0.000	0.000	0.000	0.000	0.000	0.000
271	A	292	ARG	1	0.880	0.932	46.569	0.040	0.040	0.000	0.000	0.000	0.000
272	A	293	VAL	0	0.040	0.028	40.853	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	294	LEU	0	-0.049	-0.026	42.032	0.003	0.003	0.000	0.000	0.000	0.000
274	A	295	TYR	0	0.007	-0.018	33.842	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	296	ASP	-1	-0.835	-0.922	35.592	-0.037	-0.037	0.000	0.000	0.000	0.000
276	A	297	ILE	0	-0.005	-0.002	36.152	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	298	THR	0	-0.043	-0.019	36.466	0.006	0.006	0.000	0.000	0.000	0.000
278	A	299	ASN	0	0.012	0.015	32.540	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	300	LYS	1	0.872	0.974	26.521	0.018	0.018	0.000	0.000	0.000	0.000
280	A	301	PRO	0	0.028	0.007	30.148	0.001	0.001	0.000	0.000	0.000	0.000
281	A	302	PRO	0	-0.009	-0.030	33.282	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	303	ALA	0	0.016	0.011	35.064	0.002	0.002	0.000	0.000	0.000	0.000
283	A	304	THR	0	0.013	-0.006	31.931	0.004	0.004	0.000	0.000	0.000	0.000
284	A	305	ILE	0	-0.017	-0.010	26.695	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	306	GLU	-1	-0.728	-0.845	29.486	-0.083	-0.083	0.000	0.000	0.000	0.000
286	A	307	PHE	0	0.009	0.007	32.499	0.006	0.006	0.000	0.000	0.000	0.000
287	A	308	GLU	-1	-0.761	-0.848	32.748	-0.045	-0.045	0.000	0.000	0.000	0.000

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