FMO DATABASE

FMODB ID: G6461

Calculation Name: 4N40-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N40

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H8V3

Base Structure: X-ray

Registration Date: 2023-06-26

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3732386.954225
FMO2-HF: Nuclear repulsion	3615858.682156
FMO2-HF: Total energy	-116528.272069
FMO2-MP2: Total energy	-116859.295904

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:45:GLU)

Summations of interaction energy for fragment #1(A:45:GLU)

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.
122.156	125.642	0.039	-1.455	-2.069	0.004

Interaction energy analysis for fragmet #1(A:45:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.931 / q_NPA : -0.969

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	47	PRO	0	0.017	0.003	3.480	-7.490	-4.858	-0.001	-1.163	-1.467	0.006
4	A	48	GLN	0	-0.096	-0.057	3.325	1.605	2.334	0.041	-0.288	-0.483	-0.002
5	A	49	ILE	0	-0.034	-0.017	4.763	-2.066	-1.941	-0.001	-0.004	-0.119	0.000
6	A	50	GLU	-1	-0.890	-0.932	5.713	27.993	27.993	0.000	0.000	0.000	0.000
7	A	51	THR	0	-0.018	-0.013	5.944	-0.741	-0.741	0.000	0.000	0.000	0.000
8	A	52	ARG	1	0.845	0.929	7.933	-18.826	-18.826	0.000	0.000	0.000	0.000
9	A	53	VAL	0	-0.007	0.000	11.497	-0.339	-0.339	0.000	0.000	0.000	0.000
10	A	54	ILE	0	-0.018	-0.007	13.682	-1.013	-1.013	0.000	0.000	0.000	0.000
11	A	55	LEU	0	-0.016	-0.018	17.104	0.090	0.090	0.000	0.000	0.000	0.000
12	A	56	VAL	0	0.009	-0.007	19.801	-0.629	-0.629	0.000	0.000	0.000	0.000
13	A	57	GLN	0	0.002	-0.008	22.223	-0.246	-0.246	0.000	0.000	0.000	0.000
14	A	58	GLU	-1	-0.860	-0.888	25.261	11.676	11.676	0.000	0.000	0.000	0.000
15	A	59	ALA	0	0.053	0.032	21.806	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	60	GLY	0	-0.044	-0.054	23.127	0.244	0.244	0.000	0.000	0.000	0.000
17	A	61	LYS	1	0.767	0.869	24.118	-10.748	-10.748	0.000	0.000	0.000	0.000
18	A	62	GLN	0	0.004	0.013	23.161	0.180	0.180	0.000	0.000	0.000	0.000
19	A	63	GLU	-1	-0.878	-0.943	23.859	12.732	12.732	0.000	0.000	0.000	0.000
20	A	64	GLU	-1	-0.813	-0.906	22.406	13.541	13.541	0.000	0.000	0.000	0.000
21	A	65	LEU	0	-0.006	0.002	18.310	0.640	0.640	0.000	0.000	0.000	0.000
22	A	66	ILE	0	0.042	0.036	19.085	0.914	0.914	0.000	0.000	0.000	0.000
23	A	67	LYS	1	0.836	0.901	19.256	-12.499	-12.499	0.000	0.000	0.000	0.000
24	A	68	ALA	0	0.063	0.028	17.099	0.413	0.413	0.000	0.000	0.000	0.000
25	A	69	LEU	0	0.011	0.008	14.121	1.122	1.122	0.000	0.000	0.000	0.000
26	A	70	LYS	1	0.901	0.951	14.701	-15.000	-15.000	0.000	0.000	0.000	0.000
27	A	71	ASP	-1	-0.874	-0.918	16.336	18.531	18.531	0.000	0.000	0.000	0.000
28	A	72	ILE	0	-0.030	-0.006	10.746	0.335	0.335	0.000	0.000	0.000	0.000
29	A	73	LYS	1	0.753	0.870	11.169	-17.848	-17.848	0.000	0.000	0.000	0.000
30	A	74	VAL	0	0.059	0.049	9.347	1.460	1.460	0.000	0.000	0.000	0.000
31	A	75	GLY	0	-0.022	-0.005	11.986	-1.948	-1.948	0.000	0.000	0.000	0.000
32	A	76	PHE	0	-0.012	-0.018	13.777	0.350	0.350	0.000	0.000	0.000	0.000
33	A	77	VAL	0	-0.001	0.000	16.399	-0.588	-0.588	0.000	0.000	0.000	0.000
34	A	78	LYS	1	0.830	0.918	19.201	-12.193	-12.193	0.000	0.000	0.000	0.000
35	A	79	MET	0	0.050	0.043	21.752	0.227	0.227	0.000	0.000	0.000	0.000
36	A	80	GLU	-1	-0.873	-0.931	23.571	11.112	11.112	0.000	0.000	0.000	0.000
37	A	81	SER	0	0.026	0.022	27.061	-0.242	-0.242	0.000	0.000	0.000	0.000
38	A	82	VAL	0	0.004	-0.023	25.685	0.373	0.373	0.000	0.000	0.000	0.000
39	A	83	GLU	-1	-0.959	-0.972	26.488	9.593	9.593	0.000	0.000	0.000	0.000
40	A	84	GLU	-1	-0.847	-0.941	24.873	11.378	11.378	0.000	0.000	0.000	0.000
41	A	85	PHE	0	-0.020	-0.013	19.890	0.503	0.503	0.000	0.000	0.000	0.000
42	A	86	GLU	-1	-0.874	-0.932	21.771	12.029	12.029	0.000	0.000	0.000	0.000
43	A	87	GLY	0	-0.058	-0.020	22.366	0.242	0.242	0.000	0.000	0.000	0.000
44	A	88	LEU	0	-0.062	-0.039	18.511	0.383	0.383	0.000	0.000	0.000	0.000
45	A	89	ASP	-1	-0.950	-0.957	17.058	16.699	16.699	0.000	0.000	0.000	0.000
46	A	90	SER	0	0.016	-0.010	15.628	-0.644	-0.644	0.000	0.000	0.000	0.000
47	A	91	PRO	0	-0.032	-0.019	14.227	0.905	0.905	0.000	0.000	0.000	0.000
48	A	92	GLU	-1	-0.967	-0.990	12.610	17.819	17.819	0.000	0.000	0.000	0.000
49	A	93	PHE	0	-0.031	-0.026	10.316	1.010	1.010	0.000	0.000	0.000	0.000
50	A	94	GLU	-1	-0.830	-0.861	7.265	30.618	30.618	0.000	0.000	0.000	0.000
51	A	95	ASN	0	0.024	0.010	10.147	0.947	0.947	0.000	0.000	0.000	0.000
52	A	96	VAL	0	-0.004	-0.004	9.562	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	97	PHE	0	0.021	0.002	12.696	-0.622	-0.622	0.000	0.000	0.000	0.000
54	A	98	VAL	0	0.003	-0.007	15.763	0.139	0.139	0.000	0.000	0.000	0.000
55	A	99	VAL	0	0.001	-0.006	17.914	-0.767	-0.767	0.000	0.000	0.000	0.000
56	A	100	THR	0	-0.002	-0.045	21.321	0.577	0.577	0.000	0.000	0.000	0.000
57	A	101	ASP	-1	-0.821	-0.895	23.891	11.355	11.355	0.000	0.000	0.000	0.000
58	A	102	PHE	0	-0.045	0.039	19.427	-0.096	-0.096	0.000	0.000	0.000	0.000
59	A	103	GLN	0	-0.021	-0.051	25.665	0.142	0.142	0.000	0.000	0.000	0.000
60	A	104	ASP	-1	-0.847	-0.929	26.847	10.723	10.723	0.000	0.000	0.000	0.000
61	A	105	SER	0	-0.002	-0.022	28.101	0.130	0.130	0.000	0.000	0.000	0.000
62	A	106	VAL	0	0.083	0.038	23.815	0.154	0.154	0.000	0.000	0.000	0.000
63	A	107	PHE	0	0.011	0.024	21.251	0.320	0.320	0.000	0.000	0.000	0.000
64	A	108	ASN	0	-0.084	-0.051	23.916	0.092	0.092	0.000	0.000	0.000	0.000
65	A	109	ASP	-1	-0.853	-0.947	25.696	10.579	10.579	0.000	0.000	0.000	0.000
66	A	110	LEU	0	0.065	0.023	19.797	0.113	0.113	0.000	0.000	0.000	0.000
67	A	111	TYR	0	-0.027	-0.010	20.900	0.043	0.043	0.000	0.000	0.000	0.000
68	A	112	LYS	1	0.791	0.900	21.621	-10.449	-10.449	0.000	0.000	0.000	0.000
69	A	113	ALA	0	-0.017	-0.002	21.118	-0.196	-0.196	0.000	0.000	0.000	0.000
70	A	114	ASP	-1	-0.975	-0.968	17.908	14.606	14.606	0.000	0.000	0.000	0.000
71	A	115	CYS	0	-0.085	-0.027	15.846	0.929	0.929	0.000	0.000	0.000	0.000
72	A	116	ARG	1	0.839	0.894	6.799	-32.484	-32.484	0.000	0.000	0.000	0.000
73	A	117	VAL	0	0.014	0.004	14.213	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	118	ILE	0	-0.024	-0.022	12.865	0.641	0.641	0.000	0.000	0.000	0.000
75	A	119	GLY	0	0.048	0.037	16.558	-0.820	-0.820	0.000	0.000	0.000	0.000
76	A	120	PRO	0	0.021	0.007	18.012	0.775	0.775	0.000	0.000	0.000	0.000
77	A	121	PRO	0	-0.001	0.006	18.510	0.725	0.725	0.000	0.000	0.000	0.000
78	A	122	VAL	0	0.006	0.001	13.881	0.409	0.409	0.000	0.000	0.000	0.000
79	A	123	VAL	0	0.012	0.012	14.241	1.453	1.453	0.000	0.000	0.000	0.000
80	A	124	LEU	0	0.031	0.017	15.100	0.632	0.632	0.000	0.000	0.000	0.000
81	A	125	ASN	0	0.025	0.018	14.511	-0.878	-0.878	0.000	0.000	0.000	0.000
82	A	126	CYS	0	-0.028	-0.018	11.414	0.784	0.784	0.000	0.000	0.000	0.000
83	A	127	SER	0	-0.035	-0.022	13.289	0.191	0.191	0.000	0.000	0.000	0.000
84	A	128	GLN	0	-0.079	-0.037	15.402	-0.508	-0.508	0.000	0.000	0.000	0.000
85	A	129	LYS	1	0.760	0.873	14.707	-16.455	-16.455	0.000	0.000	0.000	0.000
86	A	130	GLY	0	0.004	0.006	13.471	0.566	0.566	0.000	0.000	0.000	0.000
87	A	131	GLU	-1	-0.964	-0.989	10.086	28.665	28.665	0.000	0.000	0.000	0.000
88	A	132	PRO	0	-0.053	-0.010	5.210	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	133	LEU	0	0.014	-0.021	7.342	-2.450	-2.450	0.000	0.000	0.000	0.000
90	A	134	PRO	0	0.049	0.045	6.917	4.863	4.863	0.000	0.000	0.000	0.000
91	A	135	PHE	0	0.012	-0.003	7.121	-1.188	-1.188	0.000	0.000	0.000	0.000
92	A	136	SER	0	-0.024	-0.022	9.023	-0.866	-0.866	0.000	0.000	0.000	0.000
93	A	137	CYS	0	-0.066	-0.037	11.995	-0.441	-0.441	0.000	0.000	0.000	0.000
94	A	138	ARG	1	0.907	0.970	13.994	-16.528	-16.528	0.000	0.000	0.000	0.000
95	A	139	PRO	0	0.059	0.030	15.559	0.842	0.842	0.000	0.000	0.000	0.000
96	A	140	LEU	0	-0.017	0.012	14.109	-0.351	-0.351	0.000	0.000	0.000	0.000
97	A	141	TYR	0	-0.025	-0.022	17.387	0.236	0.236	0.000	0.000	0.000	0.000
98	A	142	CYS	0	-0.016	-0.006	18.713	0.233	0.233	0.000	0.000	0.000	0.000
99	A	143	THR	0	0.073	0.009	16.724	0.968	0.968	0.000	0.000	0.000	0.000
100	A	144	SER	0	0.021	0.025	18.628	0.026	0.026	0.000	0.000	0.000	0.000
101	A	145	MET	0	-0.071	-0.056	21.410	-0.443	-0.443	0.000	0.000	0.000	0.000
102	A	146	MET	0	0.010	0.043	14.978	0.165	0.165	0.000	0.000	0.000	0.000
103	A	147	ASN	0	-0.015	-0.028	16.250	0.658	0.658	0.000	0.000	0.000	0.000
104	A	148	LEU	0	-0.049	-0.015	18.798	-0.403	-0.403	0.000	0.000	0.000	0.000
105	A	149	VAL	0	-0.026	-0.019	21.152	0.403	0.403	0.000	0.000	0.000	0.000
106	A	150	LEU	0	0.053	0.014	23.438	-0.521	-0.521	0.000	0.000	0.000	0.000
107	A	151	CYS	0	-0.051	-0.042	26.498	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	152	PHE	0	0.037	0.027	27.707	-0.228	-0.228	0.000	0.000	0.000	0.000
109	A	153	THR	0	0.002	0.001	32.375	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	154	GLY	0	0.055	0.033	36.090	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	155	PHE	0	0.005	-0.005	34.760	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	156	ARG	1	0.880	0.915	37.889	-7.969	-7.969	0.000	0.000	0.000	0.000
113	A	157	LYS	1	0.817	0.898	38.535	-8.182	-8.182	0.000	0.000	0.000	0.000
114	A	158	LYS	1	0.985	0.987	31.300	-9.451	-9.451	0.000	0.000	0.000	0.000
115	A	159	GLU	-1	-0.699	-0.841	34.243	8.898	8.898	0.000	0.000	0.000	0.000
116	A	160	GLU	-1	-0.781	-0.850	33.627	8.522	8.522	0.000	0.000	0.000	0.000
117	A	161	LEU	0	-0.008	0.016	31.187	0.249	0.249	0.000	0.000	0.000	0.000
118	A	162	VAL	0	0.009	-0.003	28.792	0.323	0.323	0.000	0.000	0.000	0.000
119	A	163	ARG	1	0.902	0.957	28.679	-8.631	-8.631	0.000	0.000	0.000	0.000
120	A	164	LEU	0	0.030	0.010	28.931	0.310	0.310	0.000	0.000	0.000	0.000
121	A	165	VAL	0	-0.056	-0.046	25.377	0.401	0.401	0.000	0.000	0.000	0.000
122	A	166	THR	0	-0.051	-0.038	24.581	0.559	0.559	0.000	0.000	0.000	0.000
123	A	167	LEU	0	0.002	0.009	23.930	0.476	0.476	0.000	0.000	0.000	0.000
124	A	168	VAL	0	0.027	0.008	22.875	0.404	0.404	0.000	0.000	0.000	0.000
125	A	169	HIS	0	-0.016	0.001	20.439	1.103	1.103	0.000	0.000	0.000	0.000
126	A	170	HIS	0	0.007	0.034	19.482	1.271	1.271	0.000	0.000	0.000	0.000
127	A	171	MET	0	0.048	0.027	20.405	0.184	0.184	0.000	0.000	0.000	0.000
128	A	172	GLY	0	0.057	0.045	18.276	0.070	0.070	0.000	0.000	0.000	0.000
129	A	173	GLY	0	-0.048	-0.013	18.353	0.609	0.609	0.000	0.000	0.000	0.000
130	A	174	VAL	0	-0.031	-0.022	17.813	0.120	0.120	0.000	0.000	0.000	0.000
131	A	175	ILE	0	0.002	0.000	20.940	-0.595	-0.595	0.000	0.000	0.000	0.000
132	A	176	ARG	1	0.881	0.934	23.096	-12.237	-12.237	0.000	0.000	0.000	0.000
133	A	177	LYS	1	0.947	0.977	26.010	-10.277	-10.277	0.000	0.000	0.000	0.000
134	A	178	ASP	-1	-0.889	-0.928	27.832	10.932	10.932	0.000	0.000	0.000	0.000
135	A	179	PHE	0	0.061	0.019	29.037	0.338	0.338	0.000	0.000	0.000	0.000
136	A	180	ASN	0	-0.012	-0.032	26.522	0.068	0.068	0.000	0.000	0.000	0.000
137	A	181	SER	0	0.051	0.027	28.080	0.066	0.066	0.000	0.000	0.000	0.000
138	A	182	LYS	1	0.926	0.964	21.824	-13.946	-13.946	0.000	0.000	0.000	0.000
139	A	183	VAL	0	-0.049	-0.021	24.551	0.492	0.492	0.000	0.000	0.000	0.000
140	A	184	THR	0	0.025	0.012	23.712	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	185	HIS	0	0.038	0.009	25.782	-0.096	-0.096	0.000	0.000	0.000	0.000
142	A	186	LEU	0	-0.080	0.009	27.974	-0.138	-0.138	0.000	0.000	0.000	0.000
143	A	187	VAL	0	0.032	0.032	29.617	0.131	0.131	0.000	0.000	0.000	0.000
144	A	188	ALA	0	0.049	0.031	31.286	-0.179	-0.179	0.000	0.000	0.000	0.000
145	A	189	ASN	0	0.006	-0.044	32.844	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	190	CYS	0	-0.055	-0.024	36.467	-0.086	-0.086	0.000	0.000	0.000	0.000
147	A	191	THR	0	0.013	-0.013	40.191	0.038	0.038	0.000	0.000	0.000	0.000
148	A	192	GLN	0	0.027	0.045	42.522	-0.042	-0.042	0.000	0.000	0.000	0.000
149	A	193	GLY	0	0.033	-0.003	40.608	0.126	0.126	0.000	0.000	0.000	0.000
150	A	194	GLU	-1	-0.937	-0.979	38.973	8.085	8.085	0.000	0.000	0.000	0.000
151	A	195	LYS	1	0.918	0.965	32.888	-9.348	-9.348	0.000	0.000	0.000	0.000
152	A	196	PHE	0	0.046	0.045	36.831	0.138	0.138	0.000	0.000	0.000	0.000
153	A	197	ARG	1	0.967	0.970	38.515	-7.372	-7.372	0.000	0.000	0.000	0.000
154	A	198	VAL	0	-0.030	-0.017	36.150	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	199	ALA	0	0.021	-0.001	35.071	0.052	0.052	0.000	0.000	0.000	0.000
156	A	200	VAL	0	0.030	0.024	36.222	0.127	0.127	0.000	0.000	0.000	0.000
157	A	201	SER	0	-0.097	-0.043	39.137	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	202	LEU	0	-0.064	-0.031	33.337	0.038	0.038	0.000	0.000	0.000	0.000
159	A	203	GLY	0	0.029	0.035	35.736	0.126	0.126	0.000	0.000	0.000	0.000
160	A	204	THR	0	-0.053	-0.024	31.189	0.247	0.247	0.000	0.000	0.000	0.000
161	A	205	PRO	0	0.022	-0.004	30.962	-0.213	-0.213	0.000	0.000	0.000	0.000
162	A	206	ILE	0	0.011	0.018	32.929	0.174	0.174	0.000	0.000	0.000	0.000
163	A	207	MET	0	-0.055	-0.012	31.682	-0.151	-0.151	0.000	0.000	0.000	0.000
164	A	208	LYS	1	0.921	0.956	34.725	-8.125	-8.125	0.000	0.000	0.000	0.000
165	A	209	PRO	0	-0.012	-0.014	33.900	0.300	0.300	0.000	0.000	0.000	0.000
166	A	210	GLU	-1	-0.842	-0.930	33.713	8.564	8.564	0.000	0.000	0.000	0.000
167	A	211	TRP	0	0.010	0.008	27.011	0.189	0.189	0.000	0.000	0.000	0.000
168	A	212	ILE	0	0.033	0.015	28.145	0.250	0.250	0.000	0.000	0.000	0.000
169	A	213	TYR	0	-0.007	0.000	30.033	0.203	0.203	0.000	0.000	0.000	0.000
170	A	214	LYS	1	0.826	0.886	31.771	-8.872	-8.872	0.000	0.000	0.000	0.000
171	A	215	ALA	0	0.023	0.016	27.625	0.042	0.042	0.000	0.000	0.000	0.000
172	A	216	TRP	0	-0.011	-0.028	23.655	0.417	0.417	0.000	0.000	0.000	0.000
173	A	217	GLU	-1	-0.846	-0.913	28.257	9.318	9.318	0.000	0.000	0.000	0.000
174	A	218	ARG	1	0.788	0.884	28.469	-10.526	-10.526	0.000	0.000	0.000	0.000
175	A	219	ARG	1	0.861	0.913	24.351	-11.105	-11.105	0.000	0.000	0.000	0.000
176	A	220	ASN	0	-0.034	-0.035	23.778	0.959	0.959	0.000	0.000	0.000	0.000
177	A	221	GLU	-1	-0.825	-0.876	25.516	10.539	10.539	0.000	0.000	0.000	0.000
178	A	222	GLN	0	-0.037	-0.018	21.027	0.954	0.954	0.000	0.000	0.000	0.000
179	A	223	ASP	-1	-0.815	-0.906	22.057	14.864	14.864	0.000	0.000	0.000	0.000
180	A	224	PHE	0	-0.034	0.004	23.659	-0.213	-0.213	0.000	0.000	0.000	0.000
181	A	225	TYR	0	0.031	0.008	18.653	0.433	0.433	0.000	0.000	0.000	0.000
182	A	226	ALA	0	0.005	-0.001	24.143	-0.498	-0.498	0.000	0.000	0.000	0.000
183	A	227	ALA	0	-0.006	-0.015	25.380	-0.393	-0.393	0.000	0.000	0.000	0.000
184	A	228	VAL	0	-0.019	0.006	26.585	-0.184	-0.184	0.000	0.000	0.000	0.000
185	A	229	ASP	-1	-0.799	-0.880	28.855	9.566	9.566	0.000	0.000	0.000	0.000
186	A	230	ASP	-1	-0.872	-0.918	32.316	9.849	9.849	0.000	0.000	0.000	0.000
187	A	231	PHE	0	0.056	0.022	29.836	-0.152	-0.152	0.000	0.000	0.000	0.000
188	A	232	ARG	1	0.812	0.873	30.885	-9.968	-9.968	0.000	0.000	0.000	0.000
189	A	233	ASN	0	-0.045	-0.060	32.727	-0.440	-0.440	0.000	0.000	0.000	0.000
190	A	234	GLU	-1	-0.913	-0.948	35.196	8.896	8.896	0.000	0.000	0.000	0.000
191	A	235	PHE	0	-0.051	-0.034	34.150	-0.230	-0.230	0.000	0.000	0.000	0.000
192	A	236	LYS	1	0.879	0.938	36.264	-8.268	-8.268	0.000	0.000	0.000	0.000
193	A	237	VAL	0	-0.100	-0.060	37.095	-0.184	-0.184	0.000	0.000	0.000	0.000
194	A	238	PRO	0	-0.022	0.006	39.849	0.023	0.023	0.000	0.000	0.000	0.000
195	A	239	PRO	0	0.040	0.013	43.195	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	240	PHE	0	-0.056	-0.017	44.984	-0.080	-0.080	0.000	0.000	0.000	0.000
197	A	241	GLN	0	0.056	0.043	43.448	-0.174	-0.174	0.000	0.000	0.000	0.000
198	A	242	ASP	-1	-0.893	-0.929	45.025	7.165	7.165	0.000	0.000	0.000	0.000
199	A	243	CYS	0	-0.113	-0.049	48.103	-0.084	-0.084	0.000	0.000	0.000	0.000
200	A	244	ILE	0	0.030	0.008	50.658	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	245	LEU	0	0.016	0.001	52.636	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	246	SER	0	0.073	0.026	56.465	-0.082	-0.082	0.000	0.000	0.000	0.000
203	A	247	PHE	0	0.004	0.004	56.588	0.030	0.030	0.000	0.000	0.000	0.000
204	A	248	LEU	0	0.003	0.006	61.784	-0.104	-0.104	0.000	0.000	0.000	0.000
205	A	249	GLY	0	-0.008	-0.006	64.375	0.032	0.032	0.000	0.000	0.000	0.000
206	A	250	PHE	0	0.013	0.000	60.820	0.031	0.031	0.000	0.000	0.000	0.000
207	A	251	SER	0	0.019	0.014	65.521	-0.085	-0.085	0.000	0.000	0.000	0.000
208	A	252	ASP	-1	-0.848	-0.929	65.272	4.876	4.876	0.000	0.000	0.000	0.000
209	A	253	GLU	-1	-0.892	-0.908	63.594	5.172	5.172	0.000	0.000	0.000	0.000
210	A	254	GLU	-1	-0.841	-0.934	61.983	5.168	5.168	0.000	0.000	0.000	0.000
211	A	255	LYS	1	0.846	0.923	60.885	-4.899	-4.899	0.000	0.000	0.000	0.000
212	A	256	THR	0	-0.029	-0.033	60.594	0.092	0.092	0.000	0.000	0.000	0.000
213	A	257	ASN	0	-0.067	-0.034	58.565	0.137	0.137	0.000	0.000	0.000	0.000
214	A	258	MET	0	-0.021	-0.011	56.493	0.098	0.098	0.000	0.000	0.000	0.000
215	A	259	GLU	-1	-0.905	-0.948	56.054	5.411	5.411	0.000	0.000	0.000	0.000
216	A	260	GLU	-1	-0.891	-0.939	55.412	5.969	5.969	0.000	0.000	0.000	0.000
217	A	261	MET	0	-0.032	-0.030	52.688	0.144	0.144	0.000	0.000	0.000	0.000
218	A	262	THR	0	-0.028	-0.039	51.470	0.175	0.175	0.000	0.000	0.000	0.000
219	A	263	GLU	-1	-0.891	-0.950	51.196	6.107	6.107	0.000	0.000	0.000	0.000
220	A	264	MET	0	-0.062	-0.006	49.219	0.148	0.148	0.000	0.000	0.000	0.000
221	A	265	GLN	0	-0.003	-0.007	45.988	0.296	0.296	0.000	0.000	0.000	0.000
222	A	266	GLY	0	-0.033	-0.029	46.647	0.104	0.104	0.000	0.000	0.000	0.000
223	A	267	GLY	0	0.031	0.019	47.664	0.020	0.020	0.000	0.000	0.000	0.000
224	A	268	LYS	1	0.891	0.946	50.477	-6.262	-6.262	0.000	0.000	0.000	0.000
225	A	269	TYR	0	-0.063	-0.016	53.819	0.033	0.033	0.000	0.000	0.000	0.000
226	A	270	LEU	0	-0.025	-0.018	57.158	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	271	PRO	0	-0.006	-0.008	60.398	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	272	LEU	0	0.028	-0.005	63.458	0.023	0.023	0.000	0.000	0.000	0.000
229	A	273	GLY	0	-0.018	0.006	63.787	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	274	ASP	-1	-0.762	-0.846	61.495	5.258	5.258	0.000	0.000	0.000	0.000
231	A	275	GLU	-1	-0.907	-0.956	61.704	5.121	5.121	0.000	0.000	0.000	0.000
232	A	276	ARG	1	0.712	0.823	57.671	-5.288	-5.288	0.000	0.000	0.000	0.000
233	A	277	CYS	0	-0.017	0.017	56.759	0.105	0.105	0.000	0.000	0.000	0.000
234	A	278	THR	0	-0.047	-0.016	51.568	0.071	0.071	0.000	0.000	0.000	0.000
235	A	279	HIS	1	0.777	0.841	50.198	-6.333	-6.333	0.000	0.000	0.000	0.000
236	A	280	LEU	0	-0.008	0.012	55.617	-0.041	-0.041	0.000	0.000	0.000	0.000
237	A	281	VAL	0	-0.016	0.001	56.152	0.024	0.024	0.000	0.000	0.000	0.000
238	A	282	VAL	0	-0.013	-0.012	58.892	-0.106	-0.106	0.000	0.000	0.000	0.000
239	A	283	GLU	-1	-0.785	-0.862	60.947	5.280	5.280	0.000	0.000	0.000	0.000
240	A	284	GLU	-1	-0.833	-0.951	59.510	5.421	5.421	0.000	0.000	0.000	0.000
241	A	285	ASN	0	-0.039	-0.017	63.184	-0.098	-0.098	0.000	0.000	0.000	0.000
242	A	286	ILE	0	0.040	0.015	66.249	-0.103	-0.103	0.000	0.000	0.000	0.000
243	A	287	VAL	0	-0.030	-0.003	65.756	-0.106	-0.106	0.000	0.000	0.000	0.000
244	A	288	LYS	1	0.777	0.880	67.497	-4.660	-4.660	0.000	0.000	0.000	0.000
245	A	289	ASP	-1	-0.846	-0.915	68.596	4.743	4.743	0.000	0.000	0.000	0.000
246	A	290	LEU	0	-0.007	-0.001	65.351	0.003	0.003	0.000	0.000	0.000	0.000
247	A	291	PRO	0	-0.015	-0.005	68.279	-0.048	-0.048	0.000	0.000	0.000	0.000
248	A	292	PHE	0	-0.031	-0.017	62.764	-0.051	-0.051	0.000	0.000	0.000	0.000
249	A	293	GLU	-1	-0.868	-0.936	66.550	4.838	4.838	0.000	0.000	0.000	0.000
250	A	294	PRO	0	-0.023	0.008	61.184	0.025	0.025	0.000	0.000	0.000	0.000
251	A	295	SER	0	0.043	0.018	59.176	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	296	LYS	1	0.954	0.947	57.604	-5.432	-5.432	0.000	0.000	0.000	0.000
253	A	297	LYS	1	0.889	0.931	51.241	-6.140	-6.140	0.000	0.000	0.000	0.000
254	A	298	LEU	0	0.042	0.063	54.785	0.106	0.106	0.000	0.000	0.000	0.000
255	A	299	TYR	0	-0.062	-0.043	49.413	0.012	0.012	0.000	0.000	0.000	0.000
256	A	300	VAL	0	0.050	0.025	56.089	-0.036	-0.036	0.000	0.000	0.000	0.000
257	A	301	VAL	0	-0.051	-0.020	53.584	0.014	0.014	0.000	0.000	0.000	0.000
258	A	302	LYS	1	0.851	0.899	56.461	-5.700	-5.700	0.000	0.000	0.000	0.000
259	A	303	GLN	0	0.021	0.007	56.518	0.144	0.144	0.000	0.000	0.000	0.000
260	A	304	GLU	-1	-0.936	-0.974	53.800	6.109	6.109	0.000	0.000	0.000	0.000
261	A	305	TRP	0	-0.040	-0.014	49.127	0.085	0.085	0.000	0.000	0.000	0.000
262	A	306	PHE	0	0.007	0.013	50.918	0.165	0.165	0.000	0.000	0.000	0.000
263	A	307	TRP	0	0.098	0.023	50.985	0.167	0.167	0.000	0.000	0.000	0.000
264	A	308	GLY	0	0.001	0.010	49.228	0.135	0.135	0.000	0.000	0.000	0.000
265	A	309	SER	0	-0.006	-0.039	46.757	0.200	0.200	0.000	0.000	0.000	0.000
266	A	310	ILE	0	-0.043	-0.010	45.999	0.157	0.157	0.000	0.000	0.000	0.000
267	A	311	GLN	0	-0.066	-0.023	44.439	0.035	0.035	0.000	0.000	0.000	0.000
268	A	312	MET	0	-0.084	-0.049	43.084	0.108	0.108	0.000	0.000	0.000	0.000
269	A	313	ASP	-1	-0.880	-0.925	40.956	8.206	8.206	0.000	0.000	0.000	0.000
270	A	314	ALA	0	-0.003	-0.005	40.557	0.214	0.214	0.000	0.000	0.000	0.000
271	A	315	ARG	1	0.841	0.917	42.612	-7.086	-7.086	0.000	0.000	0.000	0.000
272	A	316	ALA	0	0.064	0.031	43.813	0.164	0.164	0.000	0.000	0.000	0.000
273	A	317	GLY	0	-0.019	-0.013	46.100	-0.064	-0.064	0.000	0.000	0.000	0.000
274	A	318	GLU	-1	-0.745	-0.856	46.920	6.654	6.654	0.000	0.000	0.000	0.000
275	A	319	THR	0	-0.050	-0.034	48.921	-0.099	-0.099	0.000	0.000	0.000	0.000
276	A	320	MET	0	-0.021	-0.010	48.994	-0.108	-0.108	0.000	0.000	0.000	0.000
277	A	321	TYR	0	0.033	0.011	49.834	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	322	LEU	0	-0.061	-0.020	53.844	-0.095	-0.095	0.000	0.000	0.000	0.000
279	A	323	TYR	0	0.010	0.018	56.596	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	324	GLU	-1	-0.873	-0.902	59.926	5.431	5.431	0.000	0.000	0.000	0.000
281	A	325	LYS	1	0.886	0.925	63.035	-4.869	-4.869	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:45:GLU)