FMO DATABASE

FMODB ID: 9MY62

Calculation Name: 2FI7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FI7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HXJ2

Base Structure: X-ray

Registration Date: 2023-09-26

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	223
LigandCharge	DLY=1,DAR=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2601763.008989
FMO2-HF: Nuclear repulsion	2513069.858054
FMO2-HF: Total energy	-88693.150935
FMO2-MP2: Total energy	-88956.350396

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:30:ASP)

Summations of interaction energy for fragment #1(A:30:ASP)

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.
-44.412	-41.742	18.533	-8.86	-12.342	0.129

Interaction energy analysis for fragmet #1(A:30:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.766 / q_NPA : -0.901

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	32	GLY	0	0.052	0.036	1.844	-26.193	-27.383	16.426	-8.475	-6.761	0.087
4	A	33	ARG	1	0.824	0.907	3.214	-51.303	-53.438	0.204	3.207	-1.276	0.012
5	A	34	ASP	-1	-0.826	-0.917	2.583	33.411	37.223	1.642	-2.620	-2.834	0.020
6	A	35	GLU	-1	-0.883	-0.921	2.847	38.921	40.992	0.260	-0.934	-1.397	0.010
7	A	36	ALA	0	-0.007	-0.013	4.431	-11.440	-11.328	0.001	-0.038	-0.074	0.000
8	A	37	ARG	1	0.689	0.826	6.058	-43.613	-43.613	0.000	0.000	0.000	0.000
9	A	38	ASP	-1	-0.789	-0.894	7.311	30.042	30.042	0.000	0.000	0.000	0.000
10	A	39	ALA	0	-0.003	0.006	8.812	-3.659	-3.659	0.000	0.000	0.000	0.000
11	A	40	TYR	0	-0.016	-0.028	10.735	-3.889	-3.889	0.000	0.000	0.000	0.000
12	A	41	ILE	0	-0.003	0.006	11.666	-2.433	-2.433	0.000	0.000	0.000	0.000
13	A	42	GLN	0	0.016	0.017	12.952	-3.083	-3.083	0.000	0.000	0.000	0.000
14	A	43	LEU	0	0.003	0.013	14.995	-1.478	-1.478	0.000	0.000	0.000	0.000
15	A	44	GLY	0	0.001	-0.006	16.576	-1.248	-1.248	0.000	0.000	0.000	0.000
16	A	45	LEU	0	-0.009	-0.018	16.896	-1.163	-1.163	0.000	0.000	0.000	0.000
17	A	46	GLY	0	0.029	0.025	19.156	-0.820	-0.820	0.000	0.000	0.000	0.000
18	A	47	TYR	0	-0.064	-0.045	20.336	-0.745	-0.745	0.000	0.000	0.000	0.000
19	A	48	LEU	0	0.012	0.002	22.428	-0.655	-0.655	0.000	0.000	0.000	0.000
20	A	49	GLN	0	-0.039	-0.013	23.491	-0.626	-0.626	0.000	0.000	0.000	0.000
21	A	50	ARG	1	0.856	0.925	24.028	-12.627	-12.627	0.000	0.000	0.000	0.000
22	A	51	GLY	0	0.028	0.030	27.047	-0.455	-0.455	0.000	0.000	0.000	0.000
23	A	52	ASN	0	-0.078	-0.028	26.010	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	53	THR	0	0.074	0.014	25.719	0.546	0.546	0.000	0.000	0.000	0.000
25	A	54	GLU	-1	-0.775	-0.864	25.395	11.880	11.880	0.000	0.000	0.000	0.000
26	A	55	GLN	0	-0.060	-0.026	23.116	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	56	ALA	0	0.005	-0.001	21.466	0.692	0.692	0.000	0.000	0.000	0.000
28	A	57	LYS	1	0.772	0.862	20.275	-10.536	-10.536	0.000	0.000	0.000	0.000
29	A	58	VAL	0	0.016	0.006	19.556	0.744	0.744	0.000	0.000	0.000	0.000
30	A	59	PRO	0	-0.025	-0.013	16.526	0.805	0.805	0.000	0.000	0.000	0.000
31	A	60	LEU	0	0.059	0.020	15.517	1.383	1.383	0.000	0.000	0.000	0.000
32	A	61	ARG	1	0.941	0.976	16.274	-13.570	-13.570	0.000	0.000	0.000	0.000
33	A	62	LYS	1	0.967	0.998	14.038	-17.890	-17.890	0.000	0.000	0.000	0.000
34	A	63	ALA	0	-0.004	0.000	11.605	1.663	1.663	0.000	0.000	0.000	0.000
35	A	64	LEU	0	-0.031	-0.022	11.959	1.233	1.233	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.954	-0.974	14.141	18.405	18.405	0.000	0.000	0.000	0.000
37	A	66	ILE	0	-0.106	-0.034	7.678	0.901	0.901	0.000	0.000	0.000	0.000
38	A	67	ASP	-1	-0.713	-0.857	8.641	28.622	28.622	0.000	0.000	0.000	0.000
39	A	68	PRO	0	0.012	0.019	10.649	-1.175	-1.175	0.000	0.000	0.000	0.000
40	A	69	SER	0	-0.063	-0.033	11.753	-1.845	-1.845	0.000	0.000	0.000	0.000
41	A	70	SER	0	-0.003	0.008	11.443	-0.725	-0.725	0.000	0.000	0.000	0.000
42	A	71	ALA	0	0.060	0.013	12.797	-1.354	-1.354	0.000	0.000	0.000	0.000
43	A	72	ASP	-1	-0.767	-0.874	13.422	18.509	18.509	0.000	0.000	0.000	0.000
44	A	73	ALA	0	0.014	0.009	13.613	-0.884	-0.884	0.000	0.000	0.000	0.000
45	A	74	HIS	1	0.791	0.874	15.511	-17.740	-17.740	0.000	0.000	0.000	0.000
46	A	75	ALA	0	0.001	0.007	18.259	-0.958	-0.958	0.000	0.000	0.000	0.000
47	A	76	ALA	0	0.012	0.001	18.004	-0.822	-0.822	0.000	0.000	0.000	0.000
48	A	77	LEU	0	-0.025	-0.011	19.637	-0.690	-0.690	0.000	0.000	0.000	0.000
49	A	78	ALA	0	0.008	0.004	21.360	-0.700	-0.700	0.000	0.000	0.000	0.000
50	A	79	VAL	0	-0.002	0.005	23.155	-0.604	-0.604	0.000	0.000	0.000	0.000
51	A	80	VAL	0	-0.017	0.010	22.703	-0.505	-0.505	0.000	0.000	0.000	0.000
52	A	81	PHE	0	0.035	0.005	24.529	-0.375	-0.375	0.000	0.000	0.000	0.000
53	A	82	GLN	0	-0.016	-0.014	27.622	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	83	THR	0	-0.070	-0.044	27.810	-0.401	-0.401	0.000	0.000	0.000	0.000
55	A	84	GLU	-1	-0.860	-0.926	28.277	10.891	10.891	0.000	0.000	0.000	0.000
56	A	85	MET	0	-0.048	-0.017	31.639	-0.395	-0.395	0.000	0.000	0.000	0.000
57	A	86	GLU	-1	-0.878	-0.928	30.682	9.309	9.309	0.000	0.000	0.000	0.000
58	A	87	PRO	0	0.002	-0.011	30.884	0.363	0.363	0.000	0.000	0.000	0.000
59	A	88	LYS	1	0.897	0.937	30.903	-9.698	-9.698	0.000	0.000	0.000	0.000
60	A	89	LEU	0	0.040	0.017	28.076	0.258	0.258	0.000	0.000	0.000	0.000
61	A	90	ALA	0	0.026	0.009	26.841	0.481	0.481	0.000	0.000	0.000	0.000
62	A	91	ASP	-1	-0.761	-0.844	26.580	10.525	10.525	0.000	0.000	0.000	0.000
63	A	92	GLU	-1	-0.859	-0.927	26.036	11.191	11.191	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.823	-0.889	21.261	14.594	14.594	0.000	0.000	0.000	0.000
65	A	94	TYR	0	0.026	-0.012	22.080	0.796	0.796	0.000	0.000	0.000	0.000
66	A	95	ARG	1	0.775	0.869	23.208	-10.015	-10.015	0.000	0.000	0.000	0.000
67	A	96	LYS	1	0.808	0.904	20.088	-12.521	-12.521	0.000	0.000	0.000	0.000
68	A	97	ALA	0	-0.023	-0.012	18.489	0.651	0.651	0.000	0.000	0.000	0.000
69	A	98	LEU	0	-0.055	-0.035	18.769	0.458	0.458	0.000	0.000	0.000	0.000
70	A	99	ALA	0	-0.042	-0.006	19.870	-0.226	-0.226	0.000	0.000	0.000	0.000
71	A	100	SER	0	-0.071	-0.008	14.484	0.245	0.245	0.000	0.000	0.000	0.000
72	A	101	ASP	-1	-0.769	-0.909	17.118	15.072	15.072	0.000	0.000	0.000	0.000
73	A	102	SER	0	-0.031	-0.016	18.783	-0.122	-0.122	0.000	0.000	0.000	0.000
74	A	103	ARG	1	0.789	0.857	21.361	-12.433	-12.433	0.000	0.000	0.000	0.000
75	A	104	ASN	0	0.056	0.037	17.475	-0.487	-0.487	0.000	0.000	0.000	0.000
76	A	105	ALA	0	0.069	0.035	20.961	-0.341	-0.341	0.000	0.000	0.000	0.000
77	A	106	ARG	1	0.831	0.894	17.455	-17.031	-17.031	0.000	0.000	0.000	0.000
78	A	107	VAL	0	-0.020	-0.013	19.497	-0.358	-0.358	0.000	0.000	0.000	0.000
79	A	108	LEU	0	0.003	0.011	22.707	-0.520	-0.520	0.000	0.000	0.000	0.000
80	A	109	ASN	0	0.000	-0.010	25.588	-0.863	-0.863	0.000	0.000	0.000	0.000
81	A	110	ASN	0	-0.015	-0.004	23.429	-0.656	-0.656	0.000	0.000	0.000	0.000
82	A	111	TYR	0	-0.021	-0.028	26.048	-0.363	-0.363	0.000	0.000	0.000	0.000
83	A	112	GLY	0	0.015	0.002	27.812	-0.394	-0.394	0.000	0.000	0.000	0.000
84	A	113	GLY	0	0.006	0.002	30.220	-0.401	-0.401	0.000	0.000	0.000	0.000
85	A	114	PHE	0	0.022	0.025	29.760	-0.314	-0.314	0.000	0.000	0.000	0.000
86	A	115	LEU	0	-0.031	-0.025	30.951	-0.363	-0.363	0.000	0.000	0.000	0.000
87	A	116	TYR	0	-0.035	-0.016	33.818	-0.437	-0.437	0.000	0.000	0.000	0.000
88	A	117	GLU	-1	-0.853	-0.915	32.635	9.452	9.452	0.000	0.000	0.000	0.000
89	A	118	GLN	0	-0.096	-0.044	34.498	-0.142	-0.142	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.913	0.950	37.250	-7.735	-7.735	0.000	0.000	0.000	0.000
91	A	120	ARG	1	0.810	0.902	32.255	-9.453	-9.453	0.000	0.000	0.000	0.000
92	A	121	TYR	0	0.000	-0.033	36.803	0.237	0.237	0.000	0.000	0.000	0.000
93	A	122	GLU	-1	-0.912	-0.959	37.960	7.690	7.690	0.000	0.000	0.000	0.000
94	A	123	GLU	-1	-0.778	-0.879	32.793	9.441	9.441	0.000	0.000	0.000	0.000
95	A	124	ALA	0	0.010	0.002	33.302	0.279	0.279	0.000	0.000	0.000	0.000
96	A	125	TYR	0	-0.009	-0.020	33.443	0.194	0.194	0.000	0.000	0.000	0.000
97	A	126	GLN	0	0.005	0.006	33.273	0.337	0.337	0.000	0.000	0.000	0.000
98	A	127	ARG	1	0.928	0.971	27.684	-10.247	-10.247	0.000	0.000	0.000	0.000
99	A	128	LEU	0	0.023	0.013	29.502	0.318	0.318	0.000	0.000	0.000	0.000
100	A	129	LEU	0	0.003	0.004	31.408	0.098	0.098	0.000	0.000	0.000	0.000
101	A	130	GLU	-1	-0.795	-0.854	27.206	11.100	11.100	0.000	0.000	0.000	0.000
102	A	131	ALA	0	-0.008	-0.002	26.816	0.261	0.261	0.000	0.000	0.000	0.000
103	A	132	SER	0	-0.108	-0.058	27.695	0.116	0.116	0.000	0.000	0.000	0.000
104	A	133	GLN	0	-0.039	-0.020	28.253	-0.167	-0.167	0.000	0.000	0.000	0.000
105	A	134	ASP	-1	-0.791	-0.881	22.793	13.146	13.146	0.000	0.000	0.000	0.000
106	A	135	THR	0	-0.072	-0.074	26.050	-0.125	-0.125	0.000	0.000	0.000	0.000
107	A	136	LEU	0	-0.023	-0.012	22.389	-0.275	-0.275	0.000	0.000	0.000	0.000
108	A	137	TYR	0	0.015	0.023	22.933	0.267	0.267	0.000	0.000	0.000	0.000
109	A	138	PRO	0	0.022	-0.002	22.154	-0.506	-0.506	0.000	0.000	0.000	0.000
110	A	139	GLU	-1	-0.870	-0.910	25.313	11.092	11.092	0.000	0.000	0.000	0.000
111	A	140	ARG	1	0.894	0.951	27.400	-10.396	-10.396	0.000	0.000	0.000	0.000
112	A	141	SER	0	-0.003	-0.006	29.120	-0.164	-0.164	0.000	0.000	0.000	0.000
113	A	142	ARG	1	0.927	0.957	26.256	-11.658	-11.658	0.000	0.000	0.000	0.000
114	A	143	VAL	0	-0.010	0.012	28.704	-0.137	-0.137	0.000	0.000	0.000	0.000
115	A	144	PHE	0	-0.025	-0.029	31.512	-0.275	-0.275	0.000	0.000	0.000	0.000
116	A	145	GLU	-1	-0.864	-0.935	34.522	8.728	8.728	0.000	0.000	0.000	0.000
117	A	146	ASN	0	-0.002	-0.015	31.415	-0.452	-0.452	0.000	0.000	0.000	0.000
118	A	147	LEU	0	-0.036	-0.009	34.255	-0.235	-0.235	0.000	0.000	0.000	0.000
119	A	148	GLY	0	0.021	0.027	37.005	-0.252	-0.252	0.000	0.000	0.000	0.000
120	A	149	LEU	0	0.041	0.011	36.917	-0.249	-0.249	0.000	0.000	0.000	0.000
121	A	150	VAL	0	0.009	-0.003	36.377	-0.188	-0.188	0.000	0.000	0.000	0.000
122	A	151	SER	0	-0.005	-0.018	39.716	-0.193	-0.193	0.000	0.000	0.000	0.000
123	A	152	LEU	0	-0.025	-0.005	42.373	-0.225	-0.225	0.000	0.000	0.000	0.000
124	A	153	GLN	0	-0.015	0.010	41.905	-0.277	-0.277	0.000	0.000	0.000	0.000
125	A	154	MET	0	-0.039	0.021	40.077	-0.139	-0.139	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.924	0.956	44.981	-6.555	-6.555	0.000	0.000	0.000	0.000
127	A	156	LYS	1	0.893	0.946	43.418	-7.275	-7.275	0.000	0.000	0.000	0.000
128	A	157	PRO	0	0.058	0.017	46.164	0.143	0.143	0.000	0.000	0.000	0.000
129	A	158	ALA	0	0.075	0.038	47.100	0.094	0.094	0.000	0.000	0.000	0.000
130	A	159	GLN	0	-0.006	-0.010	41.895	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	160	ALA	0	-0.010	-0.021	42.633	0.172	0.172	0.000	0.000	0.000	0.000
132	A	161	LYS	1	0.844	0.907	42.736	-6.160	-6.160	0.000	0.000	0.000	0.000
133	A	162	GLU	-1	-0.794	-0.869	41.132	7.790	7.790	0.000	0.000	0.000	0.000
134	A	163	TYR	0	0.008	-0.001	38.271	0.175	0.175	0.000	0.000	0.000	0.000
135	A	164	PHE	0	0.047	0.019	38.800	0.223	0.223	0.000	0.000	0.000	0.000
136	A	165	GLU	-1	-0.901	-0.950	40.330	7.080	7.080	0.000	0.000	0.000	0.000
137	A	166	LYS	1	0.729	0.856	36.985	-7.879	-7.879	0.000	0.000	0.000	0.000
138	A	167	SER	0	0.006	-0.013	35.802	0.256	0.256	0.000	0.000	0.000	0.000
139	A	168	LEU	0	0.016	0.007	36.397	0.135	0.135	0.000	0.000	0.000	0.000
140	A	169	ARG	1	0.863	0.927	38.410	-7.968	-7.968	0.000	0.000	0.000	0.000
141	A	170	LEU	0	-0.061	-0.019	32.328	0.061	0.061	0.000	0.000	0.000	0.000
142	A	171	ASN	0	-0.002	-0.004	33.128	0.056	0.056	0.000	0.000	0.000	0.000
143	A	172	ARG	1	0.995	0.997	35.619	-7.726	-7.726	0.000	0.000	0.000	0.000
144	A	173	ASN	0	-0.016	0.011	35.864	-0.406	-0.406	0.000	0.000	0.000	0.000
145	A	174	GLN	0	0.035	0.023	34.994	0.143	0.143	0.000	0.000	0.000	0.000
146	A	175	PRO	0	0.082	0.038	38.257	-0.157	-0.157	0.000	0.000	0.000	0.000
147	A	176	SER	0	0.017	0.010	37.812	-0.201	-0.201	0.000	0.000	0.000	0.000
148	A	177	VAL	0	0.022	0.011	37.702	-0.135	-0.135	0.000	0.000	0.000	0.000
149	A	178	ALA	0	-0.001	-0.002	40.779	-0.167	-0.167	0.000	0.000	0.000	0.000
150	A	179	LEU	0	-0.010	0.000	43.679	-0.212	-0.212	0.000	0.000	0.000	0.000
151	A	180	GLU	-1	-0.796	-0.855	42.246	7.043	7.043	0.000	0.000	0.000	0.000
152	A	181	MET	0	-0.049	0.001	44.059	-0.123	-0.123	0.000	0.000	0.000	0.000
153	A	182	ALA	0	0.018	0.008	46.513	-0.170	-0.170	0.000	0.000	0.000	0.000
154	A	183	ASP	-1	-0.805	-0.885	48.532	6.221	6.221	0.000	0.000	0.000	0.000
155	A	184	LEU	0	-0.069	-0.033	46.310	-0.138	-0.138	0.000	0.000	0.000	0.000
156	A	185	LEU	0	0.049	0.022	49.473	-0.097	-0.097	0.000	0.000	0.000	0.000
157	A	186	TYR	0	-0.032	-0.016	52.139	-0.166	-0.166	0.000	0.000	0.000	0.000
158	A	187	LYS	1	0.812	0.893	50.323	-6.453	-6.453	0.000	0.000	0.000	0.000
159	A	188	GLU	-1	-0.882	-0.912	51.991	6.134	6.134	0.000	0.000	0.000	0.000
160	A	189	ARG	1	0.876	0.936	55.995	-5.323	-5.323	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.880	-0.933	53.704	5.871	5.871	0.000	0.000	0.000	0.000
162	A	191	TYR	0	0.041	-0.008	55.413	0.067	0.067	0.000	0.000	0.000	0.000
163	A	192	VAL	0	0.029	0.024	56.043	0.068	0.068	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.047	0.023	51.906	0.067	0.067	0.000	0.000	0.000	0.000
165	A	194	ALA	0	0.015	0.015	51.429	0.149	0.149	0.000	0.000	0.000	0.000
166	A	195	ARG	1	0.915	0.947	51.581	-5.562	-5.562	0.000	0.000	0.000	0.000
167	A	196	GLN	0	-0.004	0.015	50.035	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	197	TYR	0	-0.005	-0.015	44.667	0.208	0.208	0.000	0.000	0.000	0.000
169	A	198	TYR	0	-0.011	-0.007	47.374	0.145	0.145	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.860	-0.937	48.847	6.177	6.177	0.000	0.000	0.000	0.000
171	A	200	LEU	0	-0.036	-0.006	43.112	0.079	0.079	0.000	0.000	0.000	0.000
172	A	201	PHE	0	-0.056	-0.037	44.105	0.166	0.166	0.000	0.000	0.000	0.000
173	A	202	ALA	0	0.014	0.008	45.104	0.106	0.106	0.000	0.000	0.000	0.000
174	A	203	GLN	0	-0.059	-0.026	45.016	0.057	0.057	0.000	0.000	0.000	0.000
175	A	204	GLY	0	-0.026	-0.010	42.201	0.151	0.151	0.000	0.000	0.000	0.000
176	A	205	GLY	0	-0.060	-0.022	42.438	0.108	0.108	0.000	0.000	0.000	0.000
177	A	206	GLY	0	0.030	-0.003	43.701	0.110	0.110	0.000	0.000	0.000	0.000
178	A	207	GLN	0	-0.005	0.026	44.764	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	208	ASN	0	-0.022	-0.016	44.883	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	209	ALA	0	0.068	0.032	48.099	-0.089	-0.089	0.000	0.000	0.000	0.000
181	A	210	ARG	1	0.811	0.850	44.906	-7.015	-7.015	0.000	0.000	0.000	0.000
182	A	211	SER	0	0.008	-0.020	47.619	-0.058	-0.058	0.000	0.000	0.000	0.000
183	A	212	LEU	0	-0.022	0.004	49.740	-0.099	-0.099	0.000	0.000	0.000	0.000
184	A	213	LEU	0	-0.002	0.007	52.818	-0.105	-0.105	0.000	0.000	0.000	0.000
185	A	214	LEU	0	-0.032	0.000	50.273	-0.106	-0.106	0.000	0.000	0.000	0.000
186	A	215	GLY	0	0.060	0.014	53.234	-0.073	-0.073	0.000	0.000	0.000	0.000
187	A	216	ILE	0	-0.041	-0.015	54.390	-0.101	-0.101	0.000	0.000	0.000	0.000
188	A	217	ARG	1	0.711	0.816	56.477	-5.636	-5.636	0.000	0.000	0.000	0.000
189	A	218	LEU	0	-0.017	0.003	53.830	-0.081	-0.081	0.000	0.000	0.000	0.000
190	A	219	ALA	0	0.032	0.017	57.666	-0.047	-0.047	0.000	0.000	0.000	0.000
191	A	220	LYS	1	0.836	0.922	59.586	-5.232	-5.232	0.000	0.000	0.000	0.000
192	A	221	VAL	0	-0.068	-0.019	60.469	-0.096	-0.096	0.000	0.000	0.000	0.000
193	A	222	PHE	0	0.021	0.007	58.272	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	223	GLU	-1	-0.926	-0.965	62.910	4.900	4.900	0.000	0.000	0.000	0.000
195	A	224	ASP	-1	-0.824	-0.887	59.597	5.394	5.394	0.000	0.000	0.000	0.000
196	A	225	ARG	1	0.862	0.909	62.236	-4.856	-4.856	0.000	0.000	0.000	0.000
197	A	226	ASP	-1	-0.871	-0.924	62.515	4.990	4.990	0.000	0.000	0.000	0.000
198	A	227	THR	0	-0.022	-0.043	56.581	0.062	0.062	0.000	0.000	0.000	0.000
199	A	228	ALA	0	-0.053	-0.027	58.734	0.071	0.071	0.000	0.000	0.000	0.000
200	A	229	ALA	0	-0.027	-0.011	60.364	0.024	0.024	0.000	0.000	0.000	0.000
201	A	230	SER	0	0.001	-0.002	57.855	0.038	0.038	0.000	0.000	0.000	0.000
202	A	231	TYR	0	0.014	0.026	53.042	0.143	0.143	0.000	0.000	0.000	0.000
203	A	232	GLY	0	0.048	0.022	57.145	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	233	LEU	0	-0.029	-0.032	51.913	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	234	GLN	0	0.059	0.024	54.084	0.128	0.128	0.000	0.000	0.000	0.000
206	A	235	LEU	0	-0.019	0.009	55.980	0.024	0.024	0.000	0.000	0.000	0.000
207	A	236	DLY	1	0.963	0.954	57.471	-5.469	-5.469	0.000	0.000	0.000	0.000
208	A	237	DAR	1	0.950	0.984	49.542	-6.426	-6.426	0.000	0.000	0.000	0.000
209	A	238	LEU	0	-0.109	-0.057	51.801	0.110	0.110	0.000	0.000	0.000	0.000
210	A	239	TYR	0	-0.002	0.005	48.770	0.151	0.151	0.000	0.000	0.000	0.000
211	A	240	PRO	0	0.079	0.049	54.080	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	241	GLY	0	-0.009	-0.002	55.910	-0.101	-0.101	0.000	0.000	0.000	0.000
213	A	242	SER	0	-0.053	-0.020	53.329	0.046	0.046	0.000	0.000	0.000	0.000
214	A	243	LEU	0	0.059	0.028	54.521	-0.112	-0.112	0.000	0.000	0.000	0.000
215	A	244	GLU	-1	-0.828	-0.947	52.175	6.037	6.037	0.000	0.000	0.000	0.000
216	A	245	TYR	0	-0.032	-0.024	55.894	-0.111	-0.111	0.000	0.000	0.000	0.000
217	A	246	GLN	0	-0.021	-0.019	58.274	-0.188	-0.188	0.000	0.000	0.000	0.000
218	A	247	GLU	-1	-0.841	-0.918	57.636	5.520	5.520	0.000	0.000	0.000	0.000
219	A	248	PHE	0	-0.022	-0.010	59.279	-0.075	-0.075	0.000	0.000	0.000	0.000
220	A	249	GLN	0	-0.029	-0.025	61.152	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	250	ALA	0	-0.048	-0.010	64.074	-0.095	-0.095	0.000	0.000	0.000	0.000
222	A	251	GLU	-1	-0.820	-0.883	61.705	5.246	5.246	0.000	0.000	0.000	0.000
223	A	252	LYS	1	0.923	0.988	64.935	-4.896	-4.896	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ASP)