FMO DATABASE

FMODB ID: 8565Y

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	OptAll
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	-3740878.872499
FMO2-HF: Nuclear repulsion	3624348.410774
FMO2-HF: Total energy	-116530.461724
FMO2-MP2: Total energy	-116861.198965

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.
122.43	125.559	0.076	-1.296	-1.909	0.003

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 : -0.919 / q_NPA : -0.967

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	0.011	0.002	3.074	-7.475	-5.112	0.060	-1.049	-1.374	0.004
4	A	48	GLN	0	-0.082	-0.039	3.528	1.557	2.222	0.017	-0.246	-0.436	-0.001
5	A	49	ILE	0	-0.046	-0.018	5.026	-2.486	-2.486	0.000	0.000	0.000	0.000
6	A	50	GLU	-1	-0.894	-0.939	5.872	28.485	28.485	0.000	0.000	0.000	0.000
7	A	51	THR	0	-0.034	-0.030	6.017	-0.762	-0.762	0.000	0.000	0.000	0.000
8	A	52	ARG	1	0.835	0.929	7.887	-18.460	-18.460	0.000	0.000	0.000	0.000
9	A	53	VAL	0	0.006	0.004	11.628	-0.571	-0.571	0.000	0.000	0.000	0.000
10	A	54	ILE	0	-0.023	-0.009	14.068	-1.040	-1.040	0.000	0.000	0.000	0.000
11	A	55	LEU	0	-0.014	-0.020	17.547	0.024	0.024	0.000	0.000	0.000	0.000
12	A	56	VAL	0	0.019	-0.001	20.181	-0.631	-0.631	0.000	0.000	0.000	0.000
13	A	57	GLN	0	-0.024	-0.027	22.779	-0.185	-0.185	0.000	0.000	0.000	0.000
14	A	58	GLU	-1	-0.826	-0.879	26.162	11.647	11.647	0.000	0.000	0.000	0.000
15	A	59	ALA	0	0.070	0.043	22.109	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	60	GLY	0	0.000	0.002	23.226	0.354	0.354	0.000	0.000	0.000	0.000
17	A	61	LYS	1	0.720	0.830	24.201	-11.080	-11.080	0.000	0.000	0.000	0.000
18	A	62	GLN	0	-0.002	0.008	23.234	0.053	0.053	0.000	0.000	0.000	0.000
19	A	63	GLU	-1	-0.872	-0.941	23.669	12.965	12.965	0.000	0.000	0.000	0.000
20	A	64	GLU	-1	-0.806	-0.896	22.445	13.635	13.635	0.000	0.000	0.000	0.000
21	A	65	LEU	0	-0.001	0.006	18.029	0.669	0.669	0.000	0.000	0.000	0.000
22	A	66	ILE	0	0.001	0.004	18.913	0.935	0.935	0.000	0.000	0.000	0.000
23	A	67	LYS	1	0.823	0.894	19.465	-12.555	-12.555	0.000	0.000	0.000	0.000
24	A	68	ALA	0	0.046	0.021	17.047	0.550	0.550	0.000	0.000	0.000	0.000
25	A	69	LEU	0	0.001	0.001	14.068	1.324	1.324	0.000	0.000	0.000	0.000
26	A	70	LYS	1	0.878	0.945	14.796	-15.194	-15.194	0.000	0.000	0.000	0.000
27	A	71	ASP	-1	-0.898	-0.915	16.401	18.633	18.633	0.000	0.000	0.000	0.000
28	A	72	ILE	0	0.031	0.017	10.711	0.390	0.390	0.000	0.000	0.000	0.000
29	A	73	LYS	1	0.771	0.875	10.850	-17.454	-17.454	0.000	0.000	0.000	0.000
30	A	74	VAL	0	0.040	0.044	9.468	0.546	0.546	0.000	0.000	0.000	0.000
31	A	75	GLY	0	0.022	0.015	11.875	-2.034	-2.034	0.000	0.000	0.000	0.000
32	A	76	PHE	0	-0.034	-0.037	13.493	0.386	0.386	0.000	0.000	0.000	0.000
33	A	77	VAL	0	0.004	0.004	16.233	-0.786	-0.786	0.000	0.000	0.000	0.000
34	A	78	LYS	1	0.819	0.910	19.202	-11.942	-11.942	0.000	0.000	0.000	0.000
35	A	79	MET	0	0.014	0.027	21.871	0.246	0.246	0.000	0.000	0.000	0.000
36	A	80	GLU	-1	-0.826	-0.900	23.686	11.138	11.138	0.000	0.000	0.000	0.000
37	A	81	SER	0	0.001	0.009	27.235	-0.313	-0.313	0.000	0.000	0.000	0.000
38	A	82	VAL	0	0.020	-0.019	26.174	0.378	0.378	0.000	0.000	0.000	0.000
39	A	83	GLU	-1	-0.964	-0.976	26.482	9.685	9.685	0.000	0.000	0.000	0.000
40	A	84	GLU	-1	-0.826	-0.926	24.736	11.386	11.386	0.000	0.000	0.000	0.000
41	A	85	PHE	0	-0.028	-0.010	19.558	0.526	0.526	0.000	0.000	0.000	0.000
42	A	86	GLU	-1	-0.892	-0.950	22.068	12.077	12.077	0.000	0.000	0.000	0.000
43	A	87	GLY	0	-0.063	-0.019	23.661	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	88	LEU	0	-0.041	-0.032	18.836	0.331	0.331	0.000	0.000	0.000	0.000
45	A	89	ASP	-1	-0.933	-0.954	17.087	16.764	16.764	0.000	0.000	0.000	0.000
46	A	90	SER	0	-0.012	-0.031	16.183	-0.589	-0.589	0.000	0.000	0.000	0.000
47	A	91	PRO	0	-0.042	-0.016	14.437	0.896	0.896	0.000	0.000	0.000	0.000
48	A	92	GLU	-1	-0.907	-0.952	12.832	17.183	17.183	0.000	0.000	0.000	0.000
49	A	93	PHE	0	-0.042	-0.031	10.782	0.998	0.998	0.000	0.000	0.000	0.000
50	A	94	GLU	-1	-0.802	-0.859	7.394	31.971	31.971	0.000	0.000	0.000	0.000
51	A	95	ASN	0	-0.002	0.003	10.389	0.963	0.963	0.000	0.000	0.000	0.000
52	A	96	VAL	0	-0.008	-0.004	10.127	0.214	0.214	0.000	0.000	0.000	0.000
53	A	97	PHE	0	0.034	0.009	13.316	-0.699	-0.699	0.000	0.000	0.000	0.000
54	A	98	VAL	0	-0.004	-0.002	16.379	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	99	VAL	0	0.003	-0.002	18.583	-0.723	-0.723	0.000	0.000	0.000	0.000
56	A	100	THR	0	-0.010	-0.045	22.181	0.414	0.414	0.000	0.000	0.000	0.000
57	A	101	ASP	-1	-0.834	-0.896	24.742	11.507	11.507	0.000	0.000	0.000	0.000
58	A	102	PHE	0	-0.009	0.016	19.382	0.030	0.030	0.000	0.000	0.000	0.000
59	A	103	GLN	0	-0.052	-0.051	25.711	0.077	0.077	0.000	0.000	0.000	0.000
60	A	104	ASP	-1	-0.799	-0.893	26.882	10.819	10.819	0.000	0.000	0.000	0.000
61	A	105	SER	0	-0.030	-0.028	27.836	0.288	0.288	0.000	0.000	0.000	0.000
62	A	106	VAL	0	0.108	0.056	24.301	0.146	0.146	0.000	0.000	0.000	0.000
63	A	107	PHE	0	0.000	0.012	21.318	0.305	0.305	0.000	0.000	0.000	0.000
64	A	108	ASN	0	-0.049	-0.050	23.698	0.122	0.122	0.000	0.000	0.000	0.000
65	A	109	ASP	-1	-0.857	-0.923	25.865	10.549	10.549	0.000	0.000	0.000	0.000
66	A	110	LEU	0	0.054	0.022	20.064	0.164	0.164	0.000	0.000	0.000	0.000
67	A	111	TYR	0	-0.041	-0.011	20.689	0.223	0.223	0.000	0.000	0.000	0.000
68	A	112	LYS	1	0.748	0.862	21.775	-10.408	-10.408	0.000	0.000	0.000	0.000
69	A	113	ALA	0	0.014	0.017	20.924	-0.314	-0.314	0.000	0.000	0.000	0.000
70	A	114	ASP	-1	-0.977	-0.977	17.655	14.833	14.833	0.000	0.000	0.000	0.000
71	A	115	CYS	0	-0.062	-0.011	15.557	1.054	1.054	0.000	0.000	0.000	0.000
72	A	116	ARG	1	0.836	0.878	6.813	-33.567	-33.567	0.000	0.000	0.000	0.000
73	A	117	VAL	0	0.000	0.004	13.878	0.240	0.240	0.000	0.000	0.000	0.000
74	A	118	ILE	0	-0.011	-0.017	13.335	0.572	0.572	0.000	0.000	0.000	0.000
75	A	119	GLY	0	0.022	0.018	16.941	-0.970	-0.970	0.000	0.000	0.000	0.000
76	A	120	PRO	0	0.008	-0.001	18.128	0.867	0.867	0.000	0.000	0.000	0.000
77	A	121	PRO	0	0.009	0.007	18.600	0.705	0.705	0.000	0.000	0.000	0.000
78	A	122	VAL	0	0.003	0.013	13.956	0.462	0.462	0.000	0.000	0.000	0.000
79	A	123	VAL	0	0.041	0.022	14.135	1.444	1.444	0.000	0.000	0.000	0.000
80	A	124	LEU	0	-0.005	-0.013	15.221	0.366	0.366	0.000	0.000	0.000	0.000
81	A	125	ASN	0	0.009	0.006	14.189	-1.023	-1.023	0.000	0.000	0.000	0.000
82	A	126	CYS	0	-0.059	-0.019	11.485	0.859	0.859	0.000	0.000	0.000	0.000
83	A	127	SER	0	-0.041	-0.035	13.192	0.147	0.147	0.000	0.000	0.000	0.000
84	A	128	GLN	0	-0.051	-0.040	15.492	-0.291	-0.291	0.000	0.000	0.000	0.000
85	A	129	LYS	1	0.774	0.886	14.640	-16.879	-16.879	0.000	0.000	0.000	0.000
86	A	130	GLY	0	-0.011	0.013	13.152	0.131	0.131	0.000	0.000	0.000	0.000
87	A	131	GLU	-1	-0.949	-0.967	9.821	29.740	29.740	0.000	0.000	0.000	0.000
88	A	132	PRO	0	-0.014	-0.007	5.135	-0.811	-0.710	-0.001	-0.001	-0.099	0.000
89	A	133	LEU	0	0.020	-0.013	7.092	-3.122	-3.122	0.000	0.000	0.000	0.000
90	A	134	PRO	0	0.027	0.025	7.416	4.186	4.186	0.000	0.000	0.000	0.000
91	A	135	PHE	0	-0.001	-0.001	7.289	-1.225	-1.225	0.000	0.000	0.000	0.000
92	A	136	SER	0	0.004	-0.009	9.321	-0.437	-0.437	0.000	0.000	0.000	0.000
93	A	137	CYS	0	-0.070	-0.032	12.421	-0.184	-0.184	0.000	0.000	0.000	0.000
94	A	138	ARG	1	0.904	0.950	14.236	-17.238	-17.238	0.000	0.000	0.000	0.000
95	A	139	PRO	0	0.060	0.042	15.639	1.001	1.001	0.000	0.000	0.000	0.000
96	A	140	LEU	0	-0.016	0.011	14.021	-0.463	-0.463	0.000	0.000	0.000	0.000
97	A	141	TYR	0	-0.015	-0.015	17.361	0.453	0.453	0.000	0.000	0.000	0.000
98	A	142	CYS	0	-0.039	-0.007	18.891	0.078	0.078	0.000	0.000	0.000	0.000
99	A	143	THR	0	0.064	0.013	16.723	1.104	1.104	0.000	0.000	0.000	0.000
100	A	144	SER	0	0.006	0.009	18.594	0.066	0.066	0.000	0.000	0.000	0.000
101	A	145	MET	0	-0.046	-0.036	21.236	-0.699	-0.699	0.000	0.000	0.000	0.000
102	A	146	MET	0	-0.007	0.039	14.883	0.141	0.141	0.000	0.000	0.000	0.000
103	A	147	ASN	0	-0.023	-0.029	16.291	0.634	0.634	0.000	0.000	0.000	0.000
104	A	148	LEU	0	-0.021	0.002	18.550	-0.276	-0.276	0.000	0.000	0.000	0.000
105	A	149	VAL	0	-0.025	-0.019	20.997	0.278	0.278	0.000	0.000	0.000	0.000
106	A	150	LEU	0	0.067	0.029	23.307	-0.608	-0.608	0.000	0.000	0.000	0.000
107	A	151	CYS	0	-0.069	-0.019	26.484	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	152	PHE	0	0.039	0.007	27.753	-0.188	-0.188	0.000	0.000	0.000	0.000
109	A	153	THR	0	-0.039	-0.035	32.631	-0.123	-0.123	0.000	0.000	0.000	0.000
110	A	154	GLY	0	0.094	0.052	36.427	0.007	0.007	0.000	0.000	0.000	0.000
111	A	155	PHE	0	-0.028	-0.018	34.844	-0.123	-0.123	0.000	0.000	0.000	0.000
112	A	156	ARG	1	0.842	0.895	37.855	-8.027	-8.027	0.000	0.000	0.000	0.000
113	A	157	LYS	1	0.839	0.897	38.556	-8.256	-8.256	0.000	0.000	0.000	0.000
114	A	158	LYS	1	0.974	0.990	31.820	-9.395	-9.395	0.000	0.000	0.000	0.000
115	A	159	GLU	-1	-0.726	-0.852	34.320	8.911	8.911	0.000	0.000	0.000	0.000
116	A	160	GLU	-1	-0.767	-0.839	33.715	8.552	8.552	0.000	0.000	0.000	0.000
117	A	161	LEU	0	0.007	0.015	31.475	0.216	0.216	0.000	0.000	0.000	0.000
118	A	162	VAL	0	-0.014	-0.014	29.152	0.330	0.330	0.000	0.000	0.000	0.000
119	A	163	ARG	1	0.897	0.944	28.877	-8.642	-8.642	0.000	0.000	0.000	0.000
120	A	164	LEU	0	0.000	0.003	29.187	0.292	0.292	0.000	0.000	0.000	0.000
121	A	165	VAL	0	-0.002	-0.014	25.476	0.385	0.385	0.000	0.000	0.000	0.000
122	A	166	THR	0	-0.037	-0.028	24.890	0.580	0.580	0.000	0.000	0.000	0.000
123	A	167	LEU	0	0.003	0.003	24.192	0.450	0.450	0.000	0.000	0.000	0.000
124	A	168	VAL	0	0.016	0.004	23.170	0.369	0.369	0.000	0.000	0.000	0.000
125	A	169	HIS	0	-0.023	-0.018	20.455	1.117	1.117	0.000	0.000	0.000	0.000
126	A	170	HIS	0	0.001	0.015	19.577	1.262	1.262	0.000	0.000	0.000	0.000
127	A	171	MET	0	0.034	0.021	20.667	0.199	0.199	0.000	0.000	0.000	0.000
128	A	172	GLY	0	0.037	0.031	18.363	0.077	0.077	0.000	0.000	0.000	0.000
129	A	173	GLY	0	-0.004	0.011	18.327	0.739	0.739	0.000	0.000	0.000	0.000
130	A	174	VAL	0	-0.061	-0.037	17.975	0.182	0.182	0.000	0.000	0.000	0.000
131	A	175	ILE	0	0.003	0.003	21.000	-0.600	-0.600	0.000	0.000	0.000	0.000
132	A	176	ARG	1	0.851	0.914	23.266	-12.221	-12.221	0.000	0.000	0.000	0.000
133	A	177	LYS	1	0.971	0.992	26.530	-10.193	-10.193	0.000	0.000	0.000	0.000
134	A	178	ASP	-1	-0.857	-0.914	28.114	10.971	10.971	0.000	0.000	0.000	0.000
135	A	179	PHE	0	0.079	0.022	29.482	0.295	0.295	0.000	0.000	0.000	0.000
136	A	180	ASN	0	-0.029	-0.027	26.429	0.010	0.010	0.000	0.000	0.000	0.000
137	A	181	SER	0	0.063	0.022	28.172	0.213	0.213	0.000	0.000	0.000	0.000
138	A	182	LYS	1	0.944	0.974	21.908	-13.773	-13.773	0.000	0.000	0.000	0.000
139	A	183	VAL	0	-0.044	-0.009	24.668	0.451	0.451	0.000	0.000	0.000	0.000
140	A	184	THR	0	0.003	-0.001	23.494	-0.066	-0.066	0.000	0.000	0.000	0.000
141	A	185	HIS	0	0.014	-0.010	26.190	0.249	0.249	0.000	0.000	0.000	0.000
142	A	186	LEU	0	-0.005	0.028	28.058	-0.267	-0.267	0.000	0.000	0.000	0.000
143	A	187	VAL	0	-0.007	0.000	29.579	0.182	0.182	0.000	0.000	0.000	0.000
144	A	188	ALA	0	0.032	0.024	31.761	-0.270	-0.270	0.000	0.000	0.000	0.000
145	A	189	ASN	0	0.023	-0.016	33.493	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	190	CYS	0	-0.031	-0.015	37.131	-0.094	-0.094	0.000	0.000	0.000	0.000
147	A	191	THR	0	-0.010	-0.026	40.778	0.099	0.099	0.000	0.000	0.000	0.000
148	A	192	GLN	0	-0.003	0.023	42.954	-0.082	-0.082	0.000	0.000	0.000	0.000
149	A	193	GLY	0	0.040	0.014	40.620	0.084	0.084	0.000	0.000	0.000	0.000
150	A	194	GLU	-1	-0.873	-0.933	38.166	8.361	8.361	0.000	0.000	0.000	0.000
151	A	195	LYS	1	0.836	0.900	33.011	-9.431	-9.431	0.000	0.000	0.000	0.000
152	A	196	PHE	0	0.058	0.041	36.936	0.132	0.132	0.000	0.000	0.000	0.000
153	A	197	ARG	1	0.972	0.990	38.750	-7.392	-7.392	0.000	0.000	0.000	0.000
154	A	198	VAL	0	-0.027	0.003	35.790	-0.047	-0.047	0.000	0.000	0.000	0.000
155	A	199	ALA	0	0.021	0.001	34.994	0.083	0.083	0.000	0.000	0.000	0.000
156	A	200	VAL	0	0.033	0.018	36.056	0.110	0.110	0.000	0.000	0.000	0.000
157	A	201	SER	0	-0.091	-0.053	39.112	-0.110	-0.110	0.000	0.000	0.000	0.000
158	A	202	LEU	0	-0.069	-0.039	33.060	0.067	0.067	0.000	0.000	0.000	0.000
159	A	203	GLY	0	0.030	0.035	34.988	0.182	0.182	0.000	0.000	0.000	0.000
160	A	204	THR	0	-0.041	-0.019	30.931	0.204	0.204	0.000	0.000	0.000	0.000
161	A	205	PRO	0	0.007	-0.001	31.034	-0.205	-0.205	0.000	0.000	0.000	0.000
162	A	206	ILE	0	0.016	0.018	32.985	0.224	0.224	0.000	0.000	0.000	0.000
163	A	207	MET	0	-0.041	0.002	32.088	-0.177	-0.177	0.000	0.000	0.000	0.000
164	A	208	LYS	1	0.899	0.935	35.229	-8.140	-8.140	0.000	0.000	0.000	0.000
165	A	209	PRO	0	-0.036	-0.031	34.472	0.301	0.301	0.000	0.000	0.000	0.000
166	A	210	GLU	-1	-0.814	-0.912	33.893	8.622	8.622	0.000	0.000	0.000	0.000
167	A	211	TRP	0	0.023	0.022	26.885	0.216	0.216	0.000	0.000	0.000	0.000
168	A	212	ILE	0	0.005	0.003	28.224	0.278	0.278	0.000	0.000	0.000	0.000
169	A	213	TYR	0	-0.012	-0.019	29.883	0.232	0.232	0.000	0.000	0.000	0.000
170	A	214	LYS	1	0.827	0.893	31.976	-8.944	-8.944	0.000	0.000	0.000	0.000
171	A	215	ALA	0	0.016	0.016	27.357	0.066	0.066	0.000	0.000	0.000	0.000
172	A	216	TRP	0	0.016	-0.009	23.798	0.395	0.395	0.000	0.000	0.000	0.000
173	A	217	GLU	-1	-0.865	-0.909	28.573	9.301	9.301	0.000	0.000	0.000	0.000
174	A	218	ARG	1	0.820	0.888	28.610	-10.557	-10.557	0.000	0.000	0.000	0.000
175	A	219	ARG	1	0.805	0.883	24.606	-11.125	-11.125	0.000	0.000	0.000	0.000
176	A	220	ASN	0	0.018	-0.014	23.792	0.953	0.953	0.000	0.000	0.000	0.000
177	A	221	GLU	-1	-0.831	-0.873	25.518	10.751	10.751	0.000	0.000	0.000	0.000
178	A	222	GLN	0	-0.029	-0.023	20.668	0.965	0.965	0.000	0.000	0.000	0.000
179	A	223	ASP	-1	-0.800	-0.891	21.706	15.036	15.036	0.000	0.000	0.000	0.000
180	A	224	PHE	0	-0.032	0.008	23.626	-0.315	-0.315	0.000	0.000	0.000	0.000
181	A	225	TYR	0	0.033	0.018	18.583	0.327	0.327	0.000	0.000	0.000	0.000
182	A	226	ALA	0	-0.003	-0.008	24.192	-0.463	-0.463	0.000	0.000	0.000	0.000
183	A	227	ALA	0	-0.021	-0.020	25.171	-0.429	-0.429	0.000	0.000	0.000	0.000
184	A	228	VAL	0	-0.031	0.004	26.620	-0.183	-0.183	0.000	0.000	0.000	0.000
185	A	229	ASP	-1	-0.788	-0.878	28.821	9.592	9.592	0.000	0.000	0.000	0.000
186	A	230	ASP	-1	-0.853	-0.914	32.203	9.946	9.946	0.000	0.000	0.000	0.000
187	A	231	PHE	0	0.040	0.005	30.158	-0.174	-0.174	0.000	0.000	0.000	0.000
188	A	232	ARG	1	0.782	0.863	31.271	-9.841	-9.841	0.000	0.000	0.000	0.000
189	A	233	ASN	0	-0.031	-0.048	33.067	-0.469	-0.469	0.000	0.000	0.000	0.000
190	A	234	GLU	-1	-0.902	-0.948	35.108	8.952	8.952	0.000	0.000	0.000	0.000
191	A	235	PHE	0	-0.047	-0.022	34.045	-0.228	-0.228	0.000	0.000	0.000	0.000
192	A	236	LYS	1	0.844	0.898	36.448	-8.208	-8.208	0.000	0.000	0.000	0.000
193	A	237	VAL	0	-0.093	-0.052	37.495	-0.184	-0.184	0.000	0.000	0.000	0.000
194	A	238	PRO	0	-0.015	0.010	40.191	0.018	0.018	0.000	0.000	0.000	0.000
195	A	239	PRO	0	0.035	0.010	43.258	-0.041	-0.041	0.000	0.000	0.000	0.000
196	A	240	PHE	0	-0.007	0.003	45.453	-0.068	-0.068	0.000	0.000	0.000	0.000
197	A	241	GLN	0	0.034	0.034	43.475	-0.218	-0.218	0.000	0.000	0.000	0.000
198	A	242	ASP	-1	-0.887	-0.934	44.859	7.260	7.260	0.000	0.000	0.000	0.000
199	A	243	CYS	0	-0.108	-0.049	48.062	-0.092	-0.092	0.000	0.000	0.000	0.000
200	A	244	ILE	0	0.018	0.027	50.939	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	245	LEU	0	-0.010	0.000	52.611	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	246	SER	0	0.066	0.016	56.408	-0.093	-0.093	0.000	0.000	0.000	0.000
203	A	247	PHE	0	0.028	0.010	56.628	0.043	0.043	0.000	0.000	0.000	0.000
204	A	248	LEU	0	-0.007	-0.005	61.703	-0.103	-0.103	0.000	0.000	0.000	0.000
205	A	249	GLY	0	0.006	-0.012	64.214	0.047	0.047	0.000	0.000	0.000	0.000
206	A	250	PHE	0	0.000	0.012	60.253	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	251	SER	0	0.003	0.006	65.432	-0.087	-0.087	0.000	0.000	0.000	0.000
208	A	252	ASP	-1	-0.840	-0.940	65.608	4.923	4.923	0.000	0.000	0.000	0.000
209	A	253	GLU	-1	-0.896	-0.914	63.616	5.216	5.216	0.000	0.000	0.000	0.000
210	A	254	GLU	-1	-0.863	-0.932	61.994	5.177	5.177	0.000	0.000	0.000	0.000
211	A	255	LYS	1	0.848	0.937	60.864	-4.964	-4.964	0.000	0.000	0.000	0.000
212	A	256	THR	0	-0.003	-0.029	60.933	0.071	0.071	0.000	0.000	0.000	0.000
213	A	257	ASN	0	-0.061	-0.036	58.483	0.157	0.157	0.000	0.000	0.000	0.000
214	A	258	MET	0	-0.030	-0.009	56.727	0.098	0.098	0.000	0.000	0.000	0.000
215	A	259	GLU	-1	-0.869	-0.917	56.339	5.397	5.397	0.000	0.000	0.000	0.000
216	A	260	GLU	-1	-0.897	-0.940	55.454	6.014	6.014	0.000	0.000	0.000	0.000
217	A	261	MET	0	-0.051	-0.043	53.091	0.152	0.152	0.000	0.000	0.000	0.000
218	A	262	THR	0	-0.027	-0.026	51.857	0.162	0.162	0.000	0.000	0.000	0.000
219	A	263	GLU	-1	-0.833	-0.908	51.379	6.183	6.183	0.000	0.000	0.000	0.000
220	A	264	MET	0	-0.060	-0.018	49.638	0.178	0.178	0.000	0.000	0.000	0.000
221	A	265	GLN	0	0.017	0.005	46.437	0.296	0.296	0.000	0.000	0.000	0.000
222	A	266	GLY	0	-0.024	-0.020	46.632	0.121	0.121	0.000	0.000	0.000	0.000
223	A	267	GLY	0	0.005	0.010	47.697	0.072	0.072	0.000	0.000	0.000	0.000
224	A	268	LYS	1	0.822	0.879	50.364	-6.204	-6.204	0.000	0.000	0.000	0.000
225	A	269	TYR	0	-0.053	-0.034	53.986	0.026	0.026	0.000	0.000	0.000	0.000
226	A	270	LEU	0	-0.037	-0.014	57.468	-0.034	-0.034	0.000	0.000	0.000	0.000
227	A	271	PRO	0	0.010	-0.005	60.810	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	272	LEU	0	0.021	0.006	63.688	0.041	0.041	0.000	0.000	0.000	0.000
229	A	273	GLY	0	0.003	0.004	63.867	-0.073	-0.073	0.000	0.000	0.000	0.000
230	A	274	ASP	-1	-0.773	-0.847	61.919	5.257	5.257	0.000	0.000	0.000	0.000
231	A	275	GLU	-1	-0.905	-0.963	61.686	5.183	5.183	0.000	0.000	0.000	0.000
232	A	276	ARG	1	0.757	0.844	57.831	-5.280	-5.280	0.000	0.000	0.000	0.000
233	A	277	CYS	0	-0.057	-0.004	56.871	0.122	0.122	0.000	0.000	0.000	0.000
234	A	278	THR	0	-0.036	-0.019	52.165	0.046	0.046	0.000	0.000	0.000	0.000
235	A	279	HIS	1	0.778	0.845	50.506	-6.295	-6.295	0.000	0.000	0.000	0.000
236	A	280	LEU	0	-0.015	0.010	55.930	-0.050	-0.050	0.000	0.000	0.000	0.000
237	A	281	VAL	0	-0.008	0.006	56.049	0.032	0.032	0.000	0.000	0.000	0.000
238	A	282	VAL	0	-0.020	-0.023	58.807	-0.104	-0.104	0.000	0.000	0.000	0.000
239	A	283	GLU	-1	-0.776	-0.855	60.725	5.295	5.295	0.000	0.000	0.000	0.000
240	A	284	GLU	-1	-0.805	-0.928	59.216	5.439	5.439	0.000	0.000	0.000	0.000
241	A	285	ASN	0	-0.056	-0.017	62.553	-0.088	-0.088	0.000	0.000	0.000	0.000
242	A	286	ILE	0	-0.003	0.000	65.999	-0.125	-0.125	0.000	0.000	0.000	0.000
243	A	287	VAL	0	-0.013	-0.007	65.509	-0.111	-0.111	0.000	0.000	0.000	0.000
244	A	288	LYS	1	0.810	0.900	67.213	-4.646	-4.646	0.000	0.000	0.000	0.000
245	A	289	ASP	-1	-0.800	-0.861	68.284	4.770	4.770	0.000	0.000	0.000	0.000
246	A	290	LEU	0	0.005	0.008	64.994	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	291	PRO	0	-0.035	-0.022	68.239	-0.052	-0.052	0.000	0.000	0.000	0.000
248	A	292	PHE	0	-0.047	-0.017	62.987	-0.046	-0.046	0.000	0.000	0.000	0.000
249	A	293	GLU	-1	-0.856	-0.933	66.504	4.887	4.887	0.000	0.000	0.000	0.000
250	A	294	PRO	0	-0.015	0.008	61.100	0.023	0.023	0.000	0.000	0.000	0.000
251	A	295	SER	0	0.080	0.038	59.382	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	296	LYS	1	0.942	0.948	58.165	-5.403	-5.403	0.000	0.000	0.000	0.000
253	A	297	LYS	1	0.867	0.912	51.624	-6.084	-6.084	0.000	0.000	0.000	0.000
254	A	298	LEU	0	0.027	0.057	55.029	0.104	0.104	0.000	0.000	0.000	0.000
255	A	299	TYR	0	-0.085	-0.052	48.960	-0.045	-0.045	0.000	0.000	0.000	0.000
256	A	300	VAL	0	0.041	0.026	55.815	0.002	0.002	0.000	0.000	0.000	0.000
257	A	301	VAL	0	-0.053	-0.035	53.731	0.033	0.033	0.000	0.000	0.000	0.000
258	A	302	LYS	1	0.884	0.905	56.364	-5.734	-5.734	0.000	0.000	0.000	0.000
259	A	303	GLN	0	0.008	-0.003	56.158	0.155	0.155	0.000	0.000	0.000	0.000
260	A	304	GLU	-1	-0.945	-0.983	53.336	6.134	6.134	0.000	0.000	0.000	0.000
261	A	305	TRP	0	-0.038	-0.019	49.048	0.082	0.082	0.000	0.000	0.000	0.000
262	A	306	PHE	0	-0.002	0.010	50.778	0.162	0.162	0.000	0.000	0.000	0.000
263	A	307	TRP	0	0.053	-0.001	51.068	0.175	0.175	0.000	0.000	0.000	0.000
264	A	308	GLY	0	0.030	0.022	49.014	0.126	0.126	0.000	0.000	0.000	0.000
265	A	309	SER	0	-0.003	-0.020	46.602	0.213	0.213	0.000	0.000	0.000	0.000
266	A	310	ILE	0	-0.031	-0.003	45.936	0.168	0.168	0.000	0.000	0.000	0.000
267	A	311	GLN	0	-0.068	-0.033	44.587	0.051	0.051	0.000	0.000	0.000	0.000
268	A	312	MET	0	-0.072	-0.036	42.585	0.096	0.096	0.000	0.000	0.000	0.000
269	A	313	ASP	-1	-0.846	-0.885	39.869	8.437	8.437	0.000	0.000	0.000	0.000
270	A	314	ALA	0	0.005	-0.005	40.340	0.177	0.177	0.000	0.000	0.000	0.000
271	A	315	ARG	1	0.817	0.900	42.487	-7.108	-7.108	0.000	0.000	0.000	0.000
272	A	316	ALA	0	0.073	0.033	44.147	0.148	0.148	0.000	0.000	0.000	0.000
273	A	317	GLY	0	-0.020	-0.009	45.840	-0.070	-0.070	0.000	0.000	0.000	0.000
274	A	318	GLU	-1	-0.730	-0.850	46.770	6.677	6.677	0.000	0.000	0.000	0.000
275	A	319	THR	0	-0.053	-0.038	48.530	-0.106	-0.106	0.000	0.000	0.000	0.000
276	A	320	MET	0	-0.035	-0.009	48.487	-0.098	-0.098	0.000	0.000	0.000	0.000
277	A	321	TYR	0	0.032	0.016	49.322	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	322	LEU	0	-0.030	-0.001	53.942	-0.089	-0.089	0.000	0.000	0.000	0.000
279	A	323	TYR	0	0.005	0.011	56.458	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	324	GLU	-1	-0.873	-0.910	59.549	5.487	5.487	0.000	0.000	0.000	0.000
281	A	325	LYS	1	0.818	0.871	62.542	-4.863	-4.863	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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