FMO DATABASE

FMODB ID: L7L29

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2599461.364089
FMO2-HF: Nuclear repulsion	2510769.7737
FMO2-HF: Total energy	-88691.590389
FMO2-MP2: Total energy	-88954.888199

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.
-32.699	-29.139	16.772	-6.846	-13.489	0.13

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 : -0.739 / q_NPA : -0.883

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	0.056	0.036	1.989	-25.436	-23.525	12.535	-7.768	-6.679	0.084
4	A	33	ARG	1	0.787	0.885	3.021	-49.327	-53.455	0.065	5.305	-1.242	0.010
5	A	34	ASP	-1	-0.878	-0.954	2.284	38.074	40.913	3.753	-3.058	-3.535	0.020
6	A	35	GLU	-1	-0.896	-0.926	2.777	43.190	45.976	0.418	-1.268	-1.936	0.016
7	A	36	ALA	0	-0.018	-0.021	4.367	-12.720	-12.568	0.001	-0.057	-0.097	0.000
8	A	37	ARG	1	0.819	0.926	6.078	-45.450	-45.450	0.000	0.000	0.000	0.000
9	A	38	ASP	-1	-0.766	-0.892	7.061	32.907	32.907	0.000	0.000	0.000	0.000
10	A	39	ALA	0	-0.009	0.003	8.653	-3.934	-3.934	0.000	0.000	0.000	0.000
11	A	40	TYR	0	-0.021	-0.032	10.629	-4.148	-4.148	0.000	0.000	0.000	0.000
12	A	41	ILE	0	-0.008	0.010	11.533	-2.555	-2.555	0.000	0.000	0.000	0.000
13	A	42	GLN	0	0.010	0.012	12.776	-3.093	-3.093	0.000	0.000	0.000	0.000
14	A	43	LEU	0	0.005	0.015	14.837	-1.512	-1.512	0.000	0.000	0.000	0.000
15	A	44	GLY	0	-0.002	-0.009	16.403	-1.287	-1.287	0.000	0.000	0.000	0.000
16	A	45	LEU	0	-0.019	-0.020	16.263	-1.191	-1.191	0.000	0.000	0.000	0.000
17	A	46	GLY	0	0.029	0.024	18.943	-0.845	-0.845	0.000	0.000	0.000	0.000
18	A	47	TYR	0	-0.062	-0.042	20.511	-0.729	-0.729	0.000	0.000	0.000	0.000
19	A	48	LEU	0	0.011	0.003	22.178	-0.667	-0.667	0.000	0.000	0.000	0.000
20	A	49	GLN	0	-0.040	-0.015	23.272	-0.623	-0.623	0.000	0.000	0.000	0.000
21	A	50	ARG	1	0.865	0.924	24.151	-12.732	-12.732	0.000	0.000	0.000	0.000
22	A	51	GLY	0	0.033	0.035	26.849	-0.468	-0.468	0.000	0.000	0.000	0.000
23	A	52	ASN	0	-0.076	-0.023	25.800	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	53	THR	0	0.070	0.009	25.557	0.580	0.580	0.000	0.000	0.000	0.000
25	A	54	GLU	-1	-0.752	-0.861	25.215	12.085	12.085	0.000	0.000	0.000	0.000
26	A	55	GLN	0	-0.050	-0.020	23.327	-0.088	-0.088	0.000	0.000	0.000	0.000
27	A	56	ALA	0	-0.004	-0.010	21.315	0.734	0.734	0.000	0.000	0.000	0.000
28	A	57	LYS	1	0.817	0.914	20.119	-10.655	-10.655	0.000	0.000	0.000	0.000
29	A	58	VAL	0	0.018	0.012	19.479	0.761	0.761	0.000	0.000	0.000	0.000
30	A	59	PRO	0	-0.023	-0.016	16.545	0.845	0.845	0.000	0.000	0.000	0.000
31	A	60	LEU	0	0.061	0.021	15.417	1.413	1.413	0.000	0.000	0.000	0.000
32	A	61	ARG	1	0.932	0.971	16.107	-13.604	-13.604	0.000	0.000	0.000	0.000
33	A	62	LYS	1	0.956	0.990	14.171	-17.908	-17.908	0.000	0.000	0.000	0.000
34	A	63	ALA	0	0.011	0.006	11.495	1.610	1.610	0.000	0.000	0.000	0.000
35	A	64	LEU	0	-0.038	-0.026	11.806	1.230	1.230	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.962	-0.976	14.155	18.442	18.442	0.000	0.000	0.000	0.000
37	A	66	ILE	0	-0.093	-0.030	7.618	0.660	0.660	0.000	0.000	0.000	0.000
38	A	67	ASP	-1	-0.800	-0.897	8.752	29.269	29.269	0.000	0.000	0.000	0.000
39	A	68	PRO	0	-0.003	0.006	10.665	-1.251	-1.251	0.000	0.000	0.000	0.000
40	A	69	SER	0	-0.089	-0.051	11.766	-1.910	-1.910	0.000	0.000	0.000	0.000
41	A	70	SER	0	0.030	0.019	11.379	-0.652	-0.652	0.000	0.000	0.000	0.000
42	A	71	ALA	0	0.056	0.012	12.798	-1.451	-1.451	0.000	0.000	0.000	0.000
43	A	72	ASP	-1	-0.886	-0.949	12.921	19.813	19.813	0.000	0.000	0.000	0.000
44	A	73	ALA	0	0.003	-0.010	13.342	-0.887	-0.887	0.000	0.000	0.000	0.000
45	A	74	HIS	1	0.772	0.865	15.196	-18.043	-18.043	0.000	0.000	0.000	0.000
46	A	75	ALA	0	-0.020	-0.004	17.888	-0.977	-0.977	0.000	0.000	0.000	0.000
47	A	76	ALA	0	0.014	0.002	17.757	-0.845	-0.845	0.000	0.000	0.000	0.000
48	A	77	LEU	0	-0.029	-0.012	19.329	-0.703	-0.703	0.000	0.000	0.000	0.000
49	A	78	ALA	0	0.011	0.001	21.082	-0.718	-0.718	0.000	0.000	0.000	0.000
50	A	79	VAL	0	0.003	0.010	22.858	-0.620	-0.620	0.000	0.000	0.000	0.000
51	A	80	VAL	0	-0.013	0.017	22.606	-0.514	-0.514	0.000	0.000	0.000	0.000
52	A	81	PHE	0	0.023	-0.001	24.172	-0.375	-0.375	0.000	0.000	0.000	0.000
53	A	82	GLN	0	0.001	0.002	27.313	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	83	THR	0	-0.080	-0.054	27.463	-0.393	-0.393	0.000	0.000	0.000	0.000
55	A	84	GLU	-1	-0.905	-0.963	28.383	10.823	10.823	0.000	0.000	0.000	0.000
56	A	85	MET	0	-0.034	-0.012	31.388	-0.396	-0.396	0.000	0.000	0.000	0.000
57	A	86	GLU	-1	-0.902	-0.933	30.241	9.408	9.408	0.000	0.000	0.000	0.000
58	A	87	PRO	0	-0.001	-0.016	30.596	0.370	0.370	0.000	0.000	0.000	0.000
59	A	88	LYS	1	0.950	0.960	31.011	-9.524	-9.524	0.000	0.000	0.000	0.000
60	A	89	LEU	0	0.054	0.029	27.798	0.233	0.233	0.000	0.000	0.000	0.000
61	A	90	ALA	0	0.016	0.006	26.528	0.485	0.485	0.000	0.000	0.000	0.000
62	A	91	ASP	-1	-0.801	-0.863	26.343	10.733	10.733	0.000	0.000	0.000	0.000
63	A	92	GLU	-1	-0.949	-0.977	26.380	11.173	11.173	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.833	-0.898	20.963	15.011	15.011	0.000	0.000	0.000	0.000
65	A	94	TYR	0	0.030	-0.005	22.080	0.841	0.841	0.000	0.000	0.000	0.000
66	A	95	ARG	1	0.845	0.917	23.208	-10.174	-10.174	0.000	0.000	0.000	0.000
67	A	96	LYS	1	0.920	0.959	20.041	-13.058	-13.058	0.000	0.000	0.000	0.000
68	A	97	ALA	0	-0.022	-0.010	18.490	0.657	0.657	0.000	0.000	0.000	0.000
69	A	98	LEU	0	-0.052	-0.028	18.771	0.430	0.430	0.000	0.000	0.000	0.000
70	A	99	ALA	0	-0.053	-0.009	19.832	-0.237	-0.237	0.000	0.000	0.000	0.000
71	A	100	SER	0	-0.068	-0.004	14.462	0.186	0.186	0.000	0.000	0.000	0.000
72	A	101	ASP	-1	-0.787	-0.911	16.979	15.418	15.418	0.000	0.000	0.000	0.000
73	A	102	SER	0	-0.048	-0.034	18.787	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	103	ARG	1	0.891	0.941	21.319	-12.606	-12.606	0.000	0.000	0.000	0.000
75	A	104	ASN	0	0.061	0.035	17.382	-0.436	-0.436	0.000	0.000	0.000	0.000
76	A	105	ALA	0	0.079	0.044	20.949	-0.354	-0.354	0.000	0.000	0.000	0.000
77	A	106	ARG	1	0.945	0.979	17.962	-17.024	-17.024	0.000	0.000	0.000	0.000
78	A	107	VAL	0	-0.040	-0.022	19.353	-0.288	-0.288	0.000	0.000	0.000	0.000
79	A	108	LEU	0	0.009	0.000	22.382	-0.543	-0.543	0.000	0.000	0.000	0.000
80	A	109	ASN	0	0.011	-0.002	25.503	-0.869	-0.869	0.000	0.000	0.000	0.000
81	A	110	ASN	0	-0.006	0.003	22.718	-0.857	-0.857	0.000	0.000	0.000	0.000
82	A	111	TYR	0	-0.055	-0.047	25.918	-0.348	-0.348	0.000	0.000	0.000	0.000
83	A	112	GLY	0	0.026	0.002	27.511	-0.405	-0.405	0.000	0.000	0.000	0.000
84	A	113	GLY	0	0.013	0.007	29.784	-0.405	-0.405	0.000	0.000	0.000	0.000
85	A	114	PHE	0	0.021	0.029	29.279	-0.314	-0.314	0.000	0.000	0.000	0.000
86	A	115	LEU	0	-0.025	-0.020	30.893	-0.355	-0.355	0.000	0.000	0.000	0.000
87	A	116	TYR	0	-0.039	-0.015	33.549	-0.438	-0.438	0.000	0.000	0.000	0.000
88	A	117	GLU	-1	-0.887	-0.948	32.539	9.440	9.440	0.000	0.000	0.000	0.000
89	A	118	GLN	0	-0.098	-0.040	34.049	-0.163	-0.163	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.907	0.942	36.869	-7.740	-7.740	0.000	0.000	0.000	0.000
91	A	120	ARG	1	0.813	0.907	32.220	-9.494	-9.494	0.000	0.000	0.000	0.000
92	A	121	TYR	0	0.030	-0.009	36.748	0.249	0.249	0.000	0.000	0.000	0.000
93	A	122	GLU	-1	-0.901	-0.954	37.950	7.740	7.740	0.000	0.000	0.000	0.000
94	A	123	GLU	-1	-0.850	-0.913	33.555	9.206	9.206	0.000	0.000	0.000	0.000
95	A	124	ALA	0	0.002	-0.005	33.241	0.295	0.295	0.000	0.000	0.000	0.000
96	A	125	TYR	0	-0.005	-0.026	33.413	0.186	0.186	0.000	0.000	0.000	0.000
97	A	126	GLN	0	0.022	0.012	33.185	0.332	0.332	0.000	0.000	0.000	0.000
98	A	127	ARG	1	0.923	0.970	27.053	-10.510	-10.510	0.000	0.000	0.000	0.000
99	A	128	LEU	0	0.029	0.016	29.491	0.341	0.341	0.000	0.000	0.000	0.000
100	A	129	LEU	0	0.003	0.002	31.383	0.102	0.102	0.000	0.000	0.000	0.000
101	A	130	GLU	-1	-0.856	-0.920	27.359	11.215	11.215	0.000	0.000	0.000	0.000
102	A	131	ALA	0	-0.010	-0.003	26.809	0.276	0.276	0.000	0.000	0.000	0.000
103	A	132	SER	0	-0.126	-0.064	27.753	0.115	0.115	0.000	0.000	0.000	0.000
104	A	133	GLN	0	-0.040	-0.033	28.318	-0.143	-0.143	0.000	0.000	0.000	0.000
105	A	134	ASP	-1	-0.811	-0.890	23.021	13.403	13.403	0.000	0.000	0.000	0.000
106	A	135	THR	0	-0.094	-0.086	26.319	0.030	0.030	0.000	0.000	0.000	0.000
107	A	136	LEU	0	0.026	0.012	22.484	-0.264	-0.264	0.000	0.000	0.000	0.000
108	A	137	TYR	0	-0.004	0.012	22.390	0.259	0.259	0.000	0.000	0.000	0.000
109	A	138	PRO	0	0.023	-0.002	22.015	-0.524	-0.524	0.000	0.000	0.000	0.000
110	A	139	GLU	-1	-0.918	-0.950	24.647	11.534	11.534	0.000	0.000	0.000	0.000
111	A	140	ARG	1	0.885	0.961	27.030	-10.586	-10.586	0.000	0.000	0.000	0.000
112	A	141	SER	0	-0.020	-0.013	28.974	-0.194	-0.194	0.000	0.000	0.000	0.000
113	A	142	ARG	1	1.020	1.012	25.419	-11.872	-11.872	0.000	0.000	0.000	0.000
114	A	143	VAL	0	0.000	0.020	28.430	-0.142	-0.142	0.000	0.000	0.000	0.000
115	A	144	PHE	0	-0.040	-0.038	31.130	-0.298	-0.298	0.000	0.000	0.000	0.000
116	A	145	GLU	-1	-0.903	-0.952	34.107	8.789	8.789	0.000	0.000	0.000	0.000
117	A	146	ASN	0	0.021	0.002	31.008	-0.445	-0.445	0.000	0.000	0.000	0.000
118	A	147	LEU	0	-0.053	-0.019	34.087	-0.240	-0.240	0.000	0.000	0.000	0.000
119	A	148	GLY	0	0.025	0.025	36.646	-0.257	-0.257	0.000	0.000	0.000	0.000
120	A	149	LEU	0	0.038	0.012	36.329	-0.262	-0.262	0.000	0.000	0.000	0.000
121	A	150	VAL	0	0.011	0.000	36.138	-0.191	-0.191	0.000	0.000	0.000	0.000
122	A	151	SER	0	-0.012	-0.018	39.352	-0.203	-0.203	0.000	0.000	0.000	0.000
123	A	152	LEU	0	-0.028	-0.008	42.094	-0.231	-0.231	0.000	0.000	0.000	0.000
124	A	153	GLN	0	-0.023	-0.003	41.763	-0.298	-0.298	0.000	0.000	0.000	0.000
125	A	154	MET	0	-0.088	-0.019	41.181	-0.079	-0.079	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.924	0.957	44.826	-6.542	-6.542	0.000	0.000	0.000	0.000
127	A	156	LYS	1	0.946	0.982	43.425	-7.325	-7.325	0.000	0.000	0.000	0.000
128	A	157	PRO	0	0.066	0.025	45.893	0.147	0.147	0.000	0.000	0.000	0.000
129	A	158	ALA	0	0.066	0.030	46.759	0.092	0.092	0.000	0.000	0.000	0.000
130	A	159	GLN	0	0.007	0.000	41.973	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	160	ALA	0	-0.014	-0.022	42.292	0.176	0.176	0.000	0.000	0.000	0.000
132	A	161	LYS	1	0.911	0.949	42.409	-6.278	-6.278	0.000	0.000	0.000	0.000
133	A	162	GLU	-1	-0.888	-0.924	41.822	7.758	7.758	0.000	0.000	0.000	0.000
134	A	163	TYR	0	-0.008	-0.005	37.696	0.168	0.168	0.000	0.000	0.000	0.000
135	A	164	PHE	0	0.054	0.022	38.575	0.230	0.230	0.000	0.000	0.000	0.000
136	A	165	GLU	-1	-0.919	-0.955	40.041	7.200	7.200	0.000	0.000	0.000	0.000
137	A	166	LYS	1	0.844	0.921	37.048	-8.160	-8.160	0.000	0.000	0.000	0.000
138	A	167	SER	0	0.012	0.000	35.585	0.243	0.243	0.000	0.000	0.000	0.000
139	A	168	LEU	0	0.021	0.010	36.160	0.141	0.141	0.000	0.000	0.000	0.000
140	A	169	ARG	1	0.862	0.926	38.240	-8.032	-8.032	0.000	0.000	0.000	0.000
141	A	170	LEU	0	-0.073	-0.024	32.443	0.063	0.063	0.000	0.000	0.000	0.000
142	A	171	ASN	0	-0.006	-0.004	32.683	0.059	0.059	0.000	0.000	0.000	0.000
143	A	172	ARG	1	1.005	0.999	35.344	-7.818	-7.818	0.000	0.000	0.000	0.000
144	A	173	ASN	0	0.006	0.021	35.497	-0.448	-0.448	0.000	0.000	0.000	0.000
145	A	174	GLN	0	0.036	0.013	34.681	0.231	0.231	0.000	0.000	0.000	0.000
146	A	175	PRO	0	0.083	0.040	37.832	-0.159	-0.159	0.000	0.000	0.000	0.000
147	A	176	SER	0	0.021	0.004	37.645	-0.181	-0.181	0.000	0.000	0.000	0.000
148	A	177	VAL	0	0.040	0.022	37.246	-0.130	-0.130	0.000	0.000	0.000	0.000
149	A	178	ALA	0	-0.002	-0.001	40.336	-0.166	-0.166	0.000	0.000	0.000	0.000
150	A	179	LEU	0	-0.014	-0.005	43.255	-0.213	-0.213	0.000	0.000	0.000	0.000
151	A	180	GLU	-1	-0.799	-0.864	41.608	7.139	7.139	0.000	0.000	0.000	0.000
152	A	181	MET	0	-0.037	0.002	43.683	-0.133	-0.133	0.000	0.000	0.000	0.000
153	A	182	ALA	0	0.005	0.005	46.056	-0.171	-0.171	0.000	0.000	0.000	0.000
154	A	183	ASP	-1	-0.872	-0.946	48.133	6.258	6.258	0.000	0.000	0.000	0.000
155	A	184	LEU	0	-0.054	-0.034	45.890	-0.140	-0.140	0.000	0.000	0.000	0.000
156	A	185	LEU	0	0.027	0.008	49.172	-0.106	-0.106	0.000	0.000	0.000	0.000
157	A	186	TYR	0	-0.014	-0.007	51.678	-0.168	-0.168	0.000	0.000	0.000	0.000
158	A	187	LYS	1	0.878	0.935	50.073	-6.473	-6.473	0.000	0.000	0.000	0.000
159	A	188	GLU	-1	-0.925	-0.949	51.351	6.152	6.152	0.000	0.000	0.000	0.000
160	A	189	ARG	1	0.871	0.937	55.562	-5.366	-5.366	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.901	-0.935	54.433	5.833	5.833	0.000	0.000	0.000	0.000
162	A	191	TYR	0	0.029	-0.017	55.017	0.079	0.079	0.000	0.000	0.000	0.000
163	A	192	VAL	0	0.016	0.021	55.593	0.066	0.066	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.030	0.021	51.664	0.074	0.074	0.000	0.000	0.000	0.000
165	A	194	ALA	0	0.027	0.012	51.028	0.154	0.154	0.000	0.000	0.000	0.000
166	A	195	ARG	1	0.969	0.969	51.138	-5.554	-5.554	0.000	0.000	0.000	0.000
167	A	196	GLN	0	-0.001	0.020	49.401	-0.053	-0.053	0.000	0.000	0.000	0.000
168	A	197	TYR	0	-0.030	-0.028	44.560	0.215	0.215	0.000	0.000	0.000	0.000
169	A	198	TYR	0	0.009	0.004	46.943	0.161	0.161	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.877	-0.938	48.434	6.244	6.244	0.000	0.000	0.000	0.000
171	A	200	LEU	0	-0.047	-0.012	42.482	0.079	0.079	0.000	0.000	0.000	0.000
172	A	201	PHE	0	-0.055	-0.038	43.682	0.171	0.171	0.000	0.000	0.000	0.000
173	A	202	ALA	0	0.001	0.000	44.709	0.104	0.104	0.000	0.000	0.000	0.000
174	A	203	GLN	0	-0.065	-0.027	44.633	0.076	0.076	0.000	0.000	0.000	0.000
175	A	204	GLY	0	-0.027	-0.010	41.826	0.153	0.153	0.000	0.000	0.000	0.000
176	A	205	GLY	0	-0.061	-0.022	42.078	0.109	0.109	0.000	0.000	0.000	0.000
177	A	206	GLY	0	0.026	-0.004	43.345	0.110	0.110	0.000	0.000	0.000	0.000
178	A	207	GLN	0	-0.012	-0.002	44.409	-0.063	-0.063	0.000	0.000	0.000	0.000
179	A	208	ASN	0	-0.015	-0.015	44.420	-0.044	-0.044	0.000	0.000	0.000	0.000
180	A	209	ALA	0	0.055	0.022	47.739	-0.085	-0.085	0.000	0.000	0.000	0.000
181	A	210	ARG	1	0.834	0.893	44.140	-7.107	-7.107	0.000	0.000	0.000	0.000
182	A	211	SER	0	0.002	-0.009	47.230	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	212	LEU	0	-0.038	-0.002	49.346	-0.100	-0.100	0.000	0.000	0.000	0.000
184	A	213	LEU	0	0.004	0.014	52.436	-0.117	-0.117	0.000	0.000	0.000	0.000
185	A	214	LEU	0	-0.012	0.000	49.906	-0.109	-0.109	0.000	0.000	0.000	0.000
186	A	215	GLY	0	0.052	0.016	52.838	-0.075	-0.075	0.000	0.000	0.000	0.000
187	A	216	ILE	0	-0.026	-0.009	53.985	-0.108	-0.108	0.000	0.000	0.000	0.000
188	A	217	ARG	1	0.805	0.910	56.056	-5.726	-5.726	0.000	0.000	0.000	0.000
189	A	218	LEU	0	-0.013	0.006	53.271	-0.085	-0.085	0.000	0.000	0.000	0.000
190	A	219	ALA	0	0.018	0.009	57.242	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	220	LYS	1	0.825	0.910	59.174	-5.177	-5.177	0.000	0.000	0.000	0.000
192	A	221	VAL	0	-0.085	-0.024	59.457	-0.084	-0.084	0.000	0.000	0.000	0.000
193	A	222	PHE	0	-0.001	-0.006	58.111	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	223	GLU	-1	-0.953	-0.976	62.483	4.861	4.861	0.000	0.000	0.000	0.000
195	A	224	ASP	-1	-0.801	-0.873	59.315	5.416	5.416	0.000	0.000	0.000	0.000
196	A	225	ARG	1	0.913	0.939	61.839	-4.859	-4.859	0.000	0.000	0.000	0.000
197	A	226	ASP	-1	-0.867	-0.926	61.893	5.046	5.046	0.000	0.000	0.000	0.000
198	A	227	THR	0	-0.033	-0.048	56.136	0.056	0.056	0.000	0.000	0.000	0.000
199	A	228	ALA	0	-0.038	-0.020	58.358	0.070	0.070	0.000	0.000	0.000	0.000
200	A	229	ALA	0	-0.039	-0.016	59.989	0.023	0.023	0.000	0.000	0.000	0.000
201	A	230	SER	0	-0.008	-0.005	57.283	0.043	0.043	0.000	0.000	0.000	0.000
202	A	231	TYR	0	0.027	0.030	52.473	0.105	0.105	0.000	0.000	0.000	0.000
203	A	232	GLY	0	0.041	0.018	56.785	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	233	LEU	0	-0.043	-0.037	51.546	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	234	GLN	0	0.064	0.021	53.694	0.190	0.190	0.000	0.000	0.000	0.000
206	A	235	LEU	0	-0.018	0.011	55.634	0.017	0.017	0.000	0.000	0.000	0.000
207	A	236	DLY	1	0.968	0.961	57.481	-5.496	-5.496	0.000	0.000	0.000	0.000
208	A	237	DAR	1	0.971	0.991	49.521	-6.440	-6.440	0.000	0.000	0.000	0.000
209	A	238	LEU	0	-0.107	-0.056	51.490	0.116	0.116	0.000	0.000	0.000	0.000
210	A	239	TYR	0	0.001	0.005	48.404	0.163	0.163	0.000	0.000	0.000	0.000
211	A	240	PRO	0	0.054	0.036	53.753	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	241	GLY	0	0.007	0.001	55.596	-0.103	-0.103	0.000	0.000	0.000	0.000
213	A	242	SER	0	-0.046	-0.015	53.013	0.050	0.050	0.000	0.000	0.000	0.000
214	A	243	LEU	0	0.070	0.027	54.181	-0.105	-0.105	0.000	0.000	0.000	0.000
215	A	244	GLU	-1	-0.820	-0.925	52.258	6.079	6.079	0.000	0.000	0.000	0.000
216	A	245	TYR	0	-0.062	-0.042	55.518	-0.126	-0.126	0.000	0.000	0.000	0.000
217	A	246	GLN	0	0.004	0.005	57.913	-0.183	-0.183	0.000	0.000	0.000	0.000
218	A	247	GLU	-1	-0.883	-0.960	56.676	5.583	5.583	0.000	0.000	0.000	0.000
219	A	248	PHE	0	-0.031	-0.009	58.920	-0.074	-0.074	0.000	0.000	0.000	0.000
220	A	249	GLN	0	-0.048	-0.049	60.771	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	250	ALA	0	-0.027	0.002	63.694	-0.098	-0.098	0.000	0.000	0.000	0.000
222	A	251	GLU	-1	-0.836	-0.916	61.287	5.272	5.272	0.000	0.000	0.000	0.000
223	A	252	LYS	1	0.882	0.967	64.607	-4.908	-4.908	0.000	0.000	0.000	0.000

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