FMO DATABASE

FMODB ID: 1NR6Z

Calculation Name: 2DFU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DFU

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SK43

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3290531.649002
FMO2-HF: Nuclear repulsion	3193987.757654
FMO2-HF: Total energy	-96543.891349
FMO2-MP2: Total energy	-96829.823326

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.
-24.798	-24.794	26.152	-11.972	-14.184	-0.069

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 : 0.007 / q_NPA : 0.006

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	0.017	0.007	2.364	-1.140	2.996	0.854	-1.933	-3.056	0.009
4	A	4	LEU	0	-0.020	-0.019	4.562	-0.548	-0.482	-0.001	-0.014	-0.051	0.000
5	A	5	ARG	1	0.911	0.960	8.308	0.395	0.395	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.009	-0.026	11.216	-0.103	-0.103	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.044	0.019	14.389	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.802	-0.870	17.957	0.198	0.198	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.064	-0.038	16.229	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.764	0.863	14.111	-0.343	-0.343	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.061	0.022	8.507	-0.136	-0.136	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.022	0.010	8.399	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.018	0.020	2.867	-1.417	-0.491	1.096	-0.354	-1.667	0.000
14	A	14	LEU	0	-0.053	-0.025	4.773	-0.520	-0.406	-0.001	-0.009	-0.105	0.000
15	A	15	GLU	-1	-0.898	-0.946	4.689	2.938	3.223	-0.001	-0.011	-0.272	0.000
16	A	16	GLY	0	-0.014	-0.005	7.268	-0.185	-0.185	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.872	-0.925	10.266	0.089	0.089	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.026	-0.009	10.946	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.011	0.015	9.324	0.144	0.144	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.005	-0.013	7.753	-0.228	-0.228	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.723	-0.802	8.659	0.938	0.938	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.032	-0.030	6.179	0.195	0.195	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.987	-0.987	9.619	0.381	0.381	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.032	0.018	11.196	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.028	-0.029	8.035	0.375	0.375	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.042	0.018	4.357	-0.207	0.021	0.017	-0.083	-0.162	0.000
27	A	27	GLY	0	-0.016	0.017	5.233	-0.465	-0.429	-0.001	-0.001	-0.034	0.000
28	A	28	ASN	0	-0.003	-0.013	7.305	0.479	0.479	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.047	0.021	7.966	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.038	-0.046	10.271	-0.200	-0.200	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.016	-0.003	12.980	-0.123	-0.123	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.811	0.905	14.426	-0.594	-0.594	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.961	0.977	13.373	-0.413	-0.413	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.062	-0.046	13.556	-0.139	-0.139	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.860	-0.914	13.815	0.392	0.392	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.017	-0.008	11.884	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.034	-0.027	14.394	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.020	-0.001	17.674	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.052	-0.003	14.020	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.015	-0.011	17.532	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.009	-0.005	11.622	0.036	0.036	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.033	-0.013	14.246	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.044	0.023	13.774	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.000	0.012	9.566	0.136	0.136	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.001	-0.008	10.945	-0.092	-0.092	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.067	-0.035	13.497	0.065	0.065	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.009	0.018	16.631	0.029	0.029	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.080	-0.060	18.547	0.038	0.038	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.780	0.860	21.041	0.254	0.254	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.025	0.015	19.874	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.012	-0.004	21.231	0.035	0.035	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.019	0.003	21.407	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.040	0.022	22.319	0.038	0.038	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.019	0.004	24.457	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.910	0.943	25.902	0.196	0.196	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.046	-0.002	21.439	0.036	0.036	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.051	0.046	19.151	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.852	0.934	25.192	0.326	0.326	0.000	0.000	0.000	0.000
59	A	72	LEU	0	0.005	-0.028	30.413	0.001	0.001	0.000	0.000	0.000	0.000
60	A	73	PRO	0	-0.044	0.001	29.888	0.013	0.013	0.000	0.000	0.000	0.000
61	A	74	LYS	1	0.910	0.936	31.526	0.168	0.168	0.000	0.000	0.000	0.000
62	A	75	GLU	-1	-0.841	-0.883	29.853	-0.189	-0.189	0.000	0.000	0.000	0.000
63	A	76	PRO	0	0.036	0.018	25.495	0.006	0.006	0.000	0.000	0.000	0.000
64	A	77	GLY	0	-0.007	0.012	27.672	0.014	0.014	0.000	0.000	0.000	0.000
65	A	78	LEU	0	-0.004	-0.016	24.754	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	79	PHE	0	-0.009	-0.016	25.917	0.030	0.030	0.000	0.000	0.000	0.000
67	A	80	LEU	0	-0.002	0.001	25.811	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	81	LYS	1	0.752	0.850	23.483	0.300	0.300	0.000	0.000	0.000	0.000
69	A	82	GLY	0	0.041	0.022	24.848	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	83	PRO	0	0.048	-0.008	22.051	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	84	ASN	0	-0.068	-0.041	23.130	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	85	ALA	0	-0.008	0.000	24.230	0.006	0.006	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.006	0.006	18.328	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	87	ALA	0	-0.022	-0.013	20.676	0.041	0.041	0.000	0.000	0.000	0.000
75	A	88	ARG	1	0.868	0.916	18.508	0.063	0.063	0.000	0.000	0.000	0.000
76	A	89	PRO	0	-0.001	0.021	14.723	0.005	0.005	0.000	0.000	0.000	0.000
77	A	90	GLY	0	0.006	-0.007	17.810	0.044	0.044	0.000	0.000	0.000	0.000
78	A	91	ASN	0	-0.005	-0.018	16.392	-0.086	-0.086	0.000	0.000	0.000	0.000
79	A	92	PRO	0	0.014	-0.011	13.142	0.026	0.026	0.000	0.000	0.000	0.000
80	A	93	ARG	1	0.775	0.873	15.679	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	94	ASP	-1	-0.894	-0.955	18.347	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	95	PRO	0	-0.002	0.031	19.038	0.001	0.001	0.000	0.000	0.000	0.000
83	A	96	TRP	0	-0.023	-0.041	21.050	0.003	0.003	0.000	0.000	0.000	0.000
84	A	97	GLY	0	0.003	0.028	24.377	0.004	0.004	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.033	-0.032	20.845	0.003	0.003	0.000	0.000	0.000	0.000
86	A	99	ALA	0	0.002	0.011	21.203	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.837	-0.890	21.962	-0.111	-0.111	0.000	0.000	0.000	0.000
88	A	101	PRO	0	-0.024	-0.018	23.930	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	102	VAL	0	0.004	0.015	25.524	0.004	0.004	0.000	0.000	0.000	0.000
90	A	103	PRO	0	0.024	0.014	27.929	0.003	0.003	0.000	0.000	0.000	0.000
91	A	104	TYR	0	0.012	0.018	31.638	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	105	PRO	0	0.064	0.032	32.891	0.011	0.011	0.000	0.000	0.000	0.000
93	A	106	PHE	0	0.017	0.011	35.596	0.003	0.003	0.000	0.000	0.000	0.000
94	A	107	PHE	0	-0.046	-0.042	33.667	0.005	0.005	0.000	0.000	0.000	0.000
95	A	108	THR	0	-0.035	-0.044	35.128	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	109	GLU	-1	-0.967	-0.994	38.623	-0.086	-0.086	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.923	-0.943	36.253	-0.136	-0.136	0.000	0.000	0.000	0.000
98	A	111	LEU	0	-0.017	0.003	30.873	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	112	HIS	0	-0.032	-0.051	30.530	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	113	TYR	0	-0.002	0.000	25.725	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	114	GLU	-1	-0.791	-0.902	24.695	-0.259	-0.259	0.000	0.000	0.000	0.000
102	A	115	GLY	0	0.009	0.014	20.821	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	116	GLU	-1	-0.853	-0.936	18.769	-0.429	-0.429	0.000	0.000	0.000	0.000
104	A	117	LEU	0	0.012	0.023	11.758	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	118	ALA	0	-0.024	-0.014	13.866	0.109	0.109	0.000	0.000	0.000	0.000
106	A	119	VAL	0	0.010	-0.002	12.331	-0.221	-0.221	0.000	0.000	0.000	0.000
107	A	120	VAL	0	0.001	0.006	10.600	0.211	0.211	0.000	0.000	0.000	0.000
108	A	121	VAL	0	0.002	-0.007	11.548	-0.146	-0.146	0.000	0.000	0.000	0.000
109	A	122	GLY	0	0.025	0.011	11.538	0.051	0.051	0.000	0.000	0.000	0.000
110	A	123	ASP	-1	-0.907	-0.944	12.304	-0.164	-0.164	0.000	0.000	0.000	0.000
111	A	124	ARG	1	0.756	0.829	15.328	0.094	0.094	0.000	0.000	0.000	0.000
112	A	125	MET	0	-0.010	0.015	17.668	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	126	ARG	1	0.932	0.955	20.599	0.156	0.156	0.000	0.000	0.000	0.000
114	A	127	HIS	0	-0.067	-0.039	24.371	0.002	0.002	0.000	0.000	0.000	0.000
115	A	128	VAL	0	0.036	0.031	19.521	0.016	0.016	0.000	0.000	0.000	0.000
116	A	129	PRO	0	-0.040	0.006	22.687	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	130	PRO	0	0.099	0.029	21.340	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	131	GLU	-1	-0.853	-0.945	19.713	-0.310	-0.310	0.000	0.000	0.000	0.000
119	A	132	LYS	1	0.859	0.928	18.421	0.236	0.236	0.000	0.000	0.000	0.000
120	A	133	ALA	0	-0.023	0.011	17.383	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	134	LEU	0	0.017	-0.017	12.713	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	135	ASP	-1	-0.922	-0.942	12.101	-0.639	-0.639	0.000	0.000	0.000	0.000
123	A	136	HIS	0	-0.021	-0.005	12.707	0.058	0.058	0.000	0.000	0.000	0.000
124	A	137	VAL	0	-0.042	-0.013	9.511	0.077	0.077	0.000	0.000	0.000	0.000
125	A	138	LEU	0	0.009	0.020	6.795	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	139	GLY	0	0.032	-0.010	6.694	-0.842	-0.842	0.000	0.000	0.000	0.000
127	A	140	TYR	0	-0.016	-0.003	7.282	0.983	0.983	0.000	0.000	0.000	0.000
128	A	141	THR	0	0.002	-0.030	8.395	-0.367	-0.367	0.000	0.000	0.000	0.000
129	A	142	VAL	0	0.000	0.012	11.017	0.102	0.102	0.000	0.000	0.000	0.000
130	A	143	ALA	0	0.030	0.000	14.227	0.055	0.055	0.000	0.000	0.000	0.000
131	A	144	VAL	0	0.004	0.004	17.814	0.010	0.010	0.000	0.000	0.000	0.000
132	A	145	ASP	-1	-0.742	-0.853	21.390	-0.286	-0.286	0.000	0.000	0.000	0.000
133	A	146	ILE	0	-0.008	0.005	23.805	0.021	0.021	0.000	0.000	0.000	0.000
134	A	147	THR	0	-0.003	-0.002	26.905	0.005	0.005	0.000	0.000	0.000	0.000
135	A	148	ALA	0	-0.020	0.011	30.036	0.008	0.008	0.000	0.000	0.000	0.000
136	A	149	ARG	1	0.866	0.899	30.260	0.215	0.215	0.000	0.000	0.000	0.000
137	A	150	ASP	-1	-0.790	-0.839	35.370	-0.122	-0.122	0.000	0.000	0.000	0.000
138	A	151	VAL	0	-0.022	-0.051	36.120	0.005	0.005	0.000	0.000	0.000	0.000
139	A	152	GLN	0	0.003	0.024	31.605	0.004	0.004	0.000	0.000	0.000	0.000
140	A	153	LYS	1	0.843	0.918	36.409	0.138	0.138	0.000	0.000	0.000	0.000
141	A	154	LYS	1	0.913	0.972	39.502	0.105	0.105	0.000	0.000	0.000	0.000
142	A	155	ASP	-1	-0.772	-0.842	38.371	-0.110	-0.110	0.000	0.000	0.000	0.000
143	A	156	LEU	0	0.020	0.020	40.098	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	157	GLN	0	0.006	-0.013	35.067	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	158	TRP	0	0.023	0.007	30.137	0.001	0.001	0.000	0.000	0.000	0.000
146	A	159	VAL	0	0.052	0.024	32.096	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	160	ARG	1	0.819	0.871	31.985	0.102	0.102	0.000	0.000	0.000	0.000
148	A	161	ALA	0	-0.015	0.002	33.191	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	162	LYS	1	0.818	0.904	26.397	0.271	0.271	0.000	0.000	0.000	0.000
150	A	163	SER	0	0.012	0.017	27.667	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	164	ALA	0	-0.017	0.025	28.951	0.013	0.013	0.000	0.000	0.000	0.000
152	A	165	ASP	-1	-0.803	-0.912	28.036	-0.134	-0.134	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.786	0.892	24.064	0.144	0.144	0.000	0.000	0.000	0.000
154	A	167	PHE	0	-0.021	-0.014	25.595	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	168	LEU	0	0.020	0.008	20.025	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	169	PRO	0	-0.002	0.021	20.561	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	170	LEU	0	-0.001	-0.009	14.736	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	171	GLY	0	0.042	0.016	12.912	0.081	0.081	0.000	0.000	0.000	0.000
159	A	172	PRO	0	-0.045	-0.022	11.216	-0.064	-0.064	0.000	0.000	0.000	0.000
160	A	173	TRP	0	0.015	-0.028	7.455	0.420	0.420	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.040	0.004	5.232	0.095	0.095	0.000	0.000	0.000	0.000
162	A	175	GLU	-1	-0.761	-0.835	1.786	-19.198	-24.764	13.842	-4.973	-3.304	-0.051
163	A	176	THR	0	0.028	-0.001	1.933	-4.204	-5.839	10.215	-4.061	-4.519	-0.028
164	A	177	ASP	-1	-0.989	-0.981	2.717	0.881	2.228	0.133	-0.529	-0.951	0.001
165	A	178	LEU	0	-0.016	-0.012	4.320	0.034	0.101	-0.001	-0.004	-0.063	0.000
166	A	179	ASN	0	0.023	0.009	7.382	0.218	0.218	0.000	0.000	0.000	0.000
167	A	180	PRO	0	0.039	0.028	11.144	0.061	0.061	0.000	0.000	0.000	0.000
168	A	181	GLN	0	-0.038	-0.024	12.770	0.051	0.051	0.000	0.000	0.000	0.000
169	A	182	ASP	-1	-0.953	-0.993	14.122	-0.426	-0.426	0.000	0.000	0.000	0.000
170	A	183	THR	0	0.025	0.017	11.875	0.003	0.003	0.000	0.000	0.000	0.000
171	A	184	TRP	0	-0.001	0.011	14.425	0.111	0.111	0.000	0.000	0.000	0.000
172	A	185	VAL	0	0.004	0.001	15.538	-0.084	-0.084	0.000	0.000	0.000	0.000
173	A	186	ARG	1	0.791	0.870	17.705	0.488	0.488	0.000	0.000	0.000	0.000
174	A	187	THR	0	-0.015	-0.014	19.548	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	188	TYR	0	0.009	-0.004	20.070	0.028	0.028	0.000	0.000	0.000	0.000
176	A	189	VAL	0	0.024	0.006	24.312	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	190	ASN	0	-0.062	-0.055	27.275	0.010	0.010	0.000	0.000	0.000	0.000
178	A	191	GLY	0	0.025	0.015	26.543	0.013	0.013	0.000	0.000	0.000	0.000
179	A	192	THR	0	-0.042	-0.012	27.563	0.004	0.004	0.000	0.000	0.000	0.000
180	A	193	LEU	0	0.000	0.010	23.420	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	194	ARG	1	0.846	0.930	25.652	0.213	0.213	0.000	0.000	0.000	0.000
182	A	195	GLN	0	0.007	0.021	23.423	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	196	GLU	-1	-0.807	-0.899	21.943	-0.332	-0.332	0.000	0.000	0.000	0.000
184	A	197	GLY	0	-0.016	0.009	21.077	0.031	0.031	0.000	0.000	0.000	0.000
185	A	198	HIS	0	0.056	0.057	17.875	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	199	THR	0	0.021	-0.030	15.385	0.057	0.057	0.000	0.000	0.000	0.000
187	A	200	SER	0	0.007	0.007	18.392	0.027	0.027	0.000	0.000	0.000	0.000
188	A	201	GLN	0	-0.101	-0.063	20.149	0.061	0.061	0.000	0.000	0.000	0.000
189	A	202	MET	0	-0.006	0.026	17.330	0.021	0.021	0.000	0.000	0.000	0.000
190	A	203	ILE	0	-0.121	-0.041	22.517	0.023	0.023	0.000	0.000	0.000	0.000
191	A	204	PHE	0	-0.003	-0.005	23.614	0.021	0.021	0.000	0.000	0.000	0.000
192	A	205	SER	0	-0.005	-0.037	19.017	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	206	VAL	0	0.059	0.004	14.449	0.028	0.028	0.000	0.000	0.000	0.000
194	A	207	ALA	0	-0.012	-0.006	17.446	0.017	0.017	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.828	-0.890	18.406	-0.310	-0.310	0.000	0.000	0.000	0.000
196	A	209	ILE	0	-0.034	-0.008	20.023	0.040	0.040	0.000	0.000	0.000	0.000
197	A	210	LEU	0	0.018	0.004	15.309	0.040	0.040	0.000	0.000	0.000	0.000
198	A	211	SER	0	-0.033	-0.018	19.993	0.045	0.045	0.000	0.000	0.000	0.000
199	A	212	TYR	0	0.014	-0.017	22.485	0.030	0.030	0.000	0.000	0.000	0.000
200	A	213	ILE	0	0.015	0.016	21.409	0.029	0.029	0.000	0.000	0.000	0.000
201	A	214	SER	0	-0.008	-0.002	22.338	0.031	0.031	0.000	0.000	0.000	0.000
202	A	215	THR	0	-0.059	-0.033	24.388	0.029	0.029	0.000	0.000	0.000	0.000
203	A	216	PHE	0	-0.058	-0.033	27.673	0.021	0.021	0.000	0.000	0.000	0.000
204	A	217	MET	0	-0.058	-0.016	25.123	0.011	0.011	0.000	0.000	0.000	0.000
205	A	218	THR	0	-0.022	-0.011	23.252	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	219	LEU	0	-0.007	0.005	18.996	0.011	0.011	0.000	0.000	0.000	0.000
207	A	220	GLU	-1	-0.796	-0.887	19.750	-0.139	-0.139	0.000	0.000	0.000	0.000
208	A	221	PRO	0	0.008	0.000	15.135	-0.051	-0.051	0.000	0.000	0.000	0.000
209	A	222	LEU	0	-0.017	-0.023	11.590	0.055	0.055	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.683	-0.791	14.587	-0.268	-0.268	0.000	0.000	0.000	0.000
211	A	224	VAL	0	-0.013	-0.010	14.981	-0.082	-0.082	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.019	-0.015	16.455	0.085	0.085	0.000	0.000	0.000	0.000
213	A	226	LEU	0	-0.011	-0.005	17.013	-0.097	-0.097	0.000	0.000	0.000	0.000
214	A	227	THR	0	-0.009	-0.034	16.453	0.045	0.045	0.000	0.000	0.000	0.000
215	A	228	GLY	0	0.065	0.051	19.573	0.019	0.019	0.000	0.000	0.000	0.000
216	A	229	THR	0	-0.043	-0.031	21.019	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	230	PRO	0	-0.010	-0.008	21.525	0.029	0.029	0.000	0.000	0.000	0.000
218	A	231	GLU	-1	-0.920	-0.958	24.428	-0.212	-0.212	0.000	0.000	0.000	0.000
219	A	232	GLY	0	0.057	0.001	26.697	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	233	VAL	0	-0.081	-0.029	27.227	0.003	0.003	0.000	0.000	0.000	0.000
221	A	234	GLY	0	0.011	0.009	29.214	0.017	0.017	0.000	0.000	0.000	0.000
222	A	235	ALA	0	-0.039	-0.021	31.095	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	236	LEU	0	0.000	0.003	28.226	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	237	ARG	1	0.905	0.941	32.332	0.130	0.130	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.016	-0.002	32.914	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	239	GLY	0	-0.048	-0.017	32.282	0.005	0.005	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.840	-0.895	29.452	-0.160	-0.160	0.000	0.000	0.000	0.000
228	A	241	ARG	1	0.915	0.960	26.201	0.120	0.120	0.000	0.000	0.000	0.000
229	A	242	LEU	0	-0.029	-0.019	23.437	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	243	GLU	-1	-0.892	-0.957	19.504	-0.323	-0.323	0.000	0.000	0.000	0.000
231	A	244	VAL	0	-0.002	0.002	17.315	0.015	0.015	0.000	0.000	0.000	0.000
232	A	245	ALA	0	0.015	0.012	15.435	-0.067	-0.067	0.000	0.000	0.000	0.000
233	A	246	VAL	0	0.018	0.007	11.787	0.051	0.051	0.000	0.000	0.000	0.000
234	A	247	GLU	-1	-0.825	-0.902	11.688	-0.707	-0.707	0.000	0.000	0.000	0.000
235	A	248	GLY	0	0.038	0.015	8.408	-0.065	-0.065	0.000	0.000	0.000	0.000
236	A	249	VAL	0	-0.020	0.007	6.646	-0.740	-0.740	0.000	0.000	0.000	0.000
237	A	250	GLY	0	0.003	-0.012	8.242	-0.200	-0.200	0.000	0.000	0.000	0.000
238	A	251	THR	0	-0.004	-0.003	10.941	0.037	0.037	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.054	0.013	14.620	0.035	0.035	0.000	0.000	0.000	0.000
240	A	253	PHE	0	0.028	0.014	15.944	0.047	0.047	0.000	0.000	0.000	0.000
241	A	254	THR	0	0.043	0.004	19.685	0.015	0.015	0.000	0.000	0.000	0.000
242	A	255	LEU	0	0.007	0.001	22.752	0.008	0.008	0.000	0.000	0.000	0.000
243	A	256	ILE	0	0.001	0.024	26.530	0.002	0.002	0.000	0.000	0.000	0.000
244	A	257	GLY	0	0.025	0.014	29.662	0.011	0.011	0.000	0.000	0.000	0.000
245	A	258	PRO	0	-0.002	-0.032	31.770	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	259	LYS	1	0.826	0.924	35.273	0.095	0.095	0.000	0.000	0.000	0.000
247	A	260	GLU	-1	-0.887	-0.938	34.480	-0.092	-0.092	0.000	0.000	0.000	0.000
248	A	261	GLU	-1	-0.957	-0.995	38.187	-0.056	-0.056	0.000	0.000	0.000	0.000
249	A	262	ARG	1	0.878	0.922	40.954	0.057	0.057	0.000	0.000	0.000	0.000
250	A	263	PRO	0	0.025	0.022	40.195	0.002	0.002	0.000	0.000	0.000	0.000
251	A	264	TRP	0	0.003	0.019	41.009	0.003	0.003	0.000	0.000	0.000	0.000

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