FMO DATABASE

FMODB ID: 4J2ZN

Calculation Name: 3BXY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BXY

Chain ID: A

ChEMBL ID:

UniProt ID: Q8X8Y7

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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3548757.555006
FMO2-HF: Nuclear repulsion	3442857.339324
FMO2-HF: Total energy	-105900.215682
FMO2-MP2: Total energy	-106211.174764

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:-3:HIS)

Summations of interaction energy for fragment #1(A:-3:HIS)

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.
-126.168	-119.619	12.958	-9.402	-10.105	-0.106

Interaction energy analysis for fragmet #1(A:-3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.916

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	-1	HIS	0	0.042	0.022	3.750	5.364	8.559	-0.021	-1.508	-1.666	-0.004
4	A	0	GLY	0	0.064	0.040	5.220	-0.172	-0.172	0.000	0.000	0.000	0.000
5	A	1	SER	0	0.058	0.004	7.555	0.019	0.019	0.000	0.000	0.000	0.000
6	A	2	GLN	0	0.006	0.008	10.695	0.784	0.784	0.000	0.000	0.000	0.000
7	A	3	GLN	0	0.021	0.011	7.772	1.382	1.382	0.000	0.000	0.000	0.000
8	A	4	LEU	0	-0.022	0.002	7.305	0.169	0.169	0.000	0.000	0.000	0.000
9	A	5	GLN	0	-0.025	-0.012	10.597	0.344	0.344	0.000	0.000	0.000	0.000
10	A	6	ASN	0	0.032	0.014	14.149	0.464	0.464	0.000	0.000	0.000	0.000
11	A	7	ILE	0	-0.020	0.012	8.679	0.911	0.911	0.000	0.000	0.000	0.000
12	A	8	ILE	0	0.005	0.004	12.070	0.836	0.836	0.000	0.000	0.000	0.000
13	A	9	GLU	-1	-0.882	-0.948	14.681	-14.871	-14.871	0.000	0.000	0.000	0.000
14	A	10	THR	0	-0.038	-0.033	15.629	1.143	1.143	0.000	0.000	0.000	0.000
15	A	11	ALA	0	-0.007	-0.003	14.213	0.748	0.748	0.000	0.000	0.000	0.000
16	A	12	PHE	0	-0.003	-0.013	16.363	0.969	0.969	0.000	0.000	0.000	0.000
17	A	13	GLU	-1	-0.843	-0.910	19.248	-12.889	-12.889	0.000	0.000	0.000	0.000
18	A	14	ARG	1	0.859	0.934	14.629	18.649	18.649	0.000	0.000	0.000	0.000
19	A	15	ARG	1	0.917	0.943	19.691	13.081	13.081	0.000	0.000	0.000	0.000
20	A	16	ALA	0	-0.049	-0.030	20.706	0.012	0.012	0.000	0.000	0.000	0.000
21	A	17	GLU	-1	-0.861	-0.909	20.350	-14.224	-14.224	0.000	0.000	0.000	0.000
22	A	18	ILE	0	-0.060	-0.011	15.880	-0.453	-0.453	0.000	0.000	0.000	0.000
23	A	19	THR	0	-0.023	-0.027	18.609	0.656	0.656	0.000	0.000	0.000	0.000
24	A	20	PRO	0	0.006	-0.004	16.908	-0.938	-0.938	0.000	0.000	0.000	0.000
25	A	21	ALA	0	-0.013	0.002	16.559	-0.874	-0.874	0.000	0.000	0.000	0.000
26	A	22	ASN	0	-0.032	-0.016	17.038	-0.911	-0.911	0.000	0.000	0.000	0.000
27	A	23	ALA	0	-0.003	0.020	13.508	-0.468	-0.468	0.000	0.000	0.000	0.000
28	A	24	ASP	-1	-0.803	-0.873	10.563	-26.194	-26.194	0.000	0.000	0.000	0.000
29	A	25	THR	0	0.044	-0.011	5.480	0.422	0.422	0.000	0.000	0.000	0.000
30	A	26	VAL	0	-0.008	0.010	6.084	-5.123	-5.123	0.000	0.000	0.000	0.000
31	A	27	THR	0	-0.008	-0.039	7.160	-1.354	-1.354	0.000	0.000	0.000	0.000
32	A	28	ARG	1	0.889	0.943	8.514	23.792	23.792	0.000	0.000	0.000	0.000
33	A	29	GLU	-1	-0.846	-0.907	1.911	-116.743	-114.620	12.838	-7.433	-7.529	-0.103
34	A	30	ALA	0	0.012	-0.004	5.614	-0.291	-0.291	0.000	0.000	0.000	0.000
35	A	31	VAL	0	0.007	0.000	7.962	2.091	2.091	0.000	0.000	0.000	0.000
36	A	32	ASN	0	-0.021	-0.017	6.567	4.343	4.343	0.000	0.000	0.000	0.000
37	A	33	GLN	0	-0.036	-0.027	2.849	7.453	8.684	0.141	-0.461	-0.910	0.001
38	A	34	VAL	0	0.024	0.008	7.688	2.341	2.341	0.000	0.000	0.000	0.000
39	A	35	ILE	0	0.017	0.009	11.280	1.838	1.838	0.000	0.000	0.000	0.000
40	A	36	ALA	0	0.035	0.018	9.351	1.585	1.585	0.000	0.000	0.000	0.000
41	A	37	LEU	0	-0.020	-0.012	8.063	1.419	1.419	0.000	0.000	0.000	0.000
42	A	38	LEU	0	-0.021	0.000	11.770	1.412	1.412	0.000	0.000	0.000	0.000
43	A	39	ASP	-1	-0.819	-0.899	14.334	-16.784	-16.784	0.000	0.000	0.000	0.000
44	A	40	SER	0	-0.049	-0.048	12.624	0.973	0.973	0.000	0.000	0.000	0.000
45	A	41	GLY	0	0.000	0.008	15.198	0.682	0.682	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.045	-0.018	12.372	0.523	0.523	0.000	0.000	0.000	0.000
47	A	43	LEU	0	-0.036	-0.015	11.653	0.022	0.022	0.000	0.000	0.000	0.000
48	A	44	ARG	1	0.927	0.950	15.251	13.100	13.100	0.000	0.000	0.000	0.000
49	A	45	VAL	0	0.000	-0.006	18.799	0.102	0.102	0.000	0.000	0.000	0.000
50	A	46	ALA	0	0.010	0.011	20.842	0.228	0.228	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-0.857	-0.919	20.507	-13.824	-13.824	0.000	0.000	0.000	0.000
52	A	48	LYS	1	0.828	0.909	24.139	9.417	9.417	0.000	0.000	0.000	0.000
53	A	49	ILE	0	0.016	-0.007	22.618	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	50	ASP	-1	-0.926	-0.951	27.179	-9.785	-9.785	0.000	0.000	0.000	0.000
55	A	51	GLY	0	-0.060	-0.028	29.999	0.295	0.295	0.000	0.000	0.000	0.000
56	A	52	GLN	0	-0.006	-0.021	29.981	0.341	0.341	0.000	0.000	0.000	0.000
57	A	53	TRP	0	-0.028	-0.009	25.766	-0.529	-0.529	0.000	0.000	0.000	0.000
58	A	54	VAL	0	0.002	0.012	23.817	0.172	0.172	0.000	0.000	0.000	0.000
59	A	55	THR	0	0.021	-0.009	24.288	-0.319	-0.319	0.000	0.000	0.000	0.000
60	A	56	HIS	0	-0.050	-0.034	19.229	-0.102	-0.102	0.000	0.000	0.000	0.000
61	A	57	GLN	0	-0.008	-0.026	20.789	-0.238	-0.238	0.000	0.000	0.000	0.000
62	A	58	TRP	0	0.051	0.014	12.486	-0.535	-0.535	0.000	0.000	0.000	0.000
63	A	59	LEU	0	0.037	0.030	14.955	-0.875	-0.875	0.000	0.000	0.000	0.000
64	A	60	LYS	1	0.831	0.930	17.877	11.578	11.578	0.000	0.000	0.000	0.000
65	A	61	LYS	1	0.833	0.927	18.759	14.447	14.447	0.000	0.000	0.000	0.000
66	A	62	ALA	0	0.019	0.009	14.043	-0.282	-0.282	0.000	0.000	0.000	0.000
67	A	63	VAL	0	0.028	0.019	15.576	-0.515	-0.515	0.000	0.000	0.000	0.000
68	A	64	LEU	0	0.005	0.015	17.618	-0.103	-0.103	0.000	0.000	0.000	0.000
69	A	65	LEU	0	-0.032	-0.028	15.109	0.328	0.328	0.000	0.000	0.000	0.000
70	A	66	SER	0	-0.039	-0.033	14.521	-0.251	-0.251	0.000	0.000	0.000	0.000
71	A	67	PHE	0	0.020	0.002	15.417	0.165	0.165	0.000	0.000	0.000	0.000
72	A	68	ARG	1	0.872	0.939	18.318	14.396	14.396	0.000	0.000	0.000	0.000
73	A	69	ILE	0	0.009	0.011	11.909	0.263	0.263	0.000	0.000	0.000	0.000
74	A	70	ASN	0	0.010	0.023	13.458	-1.483	-1.483	0.000	0.000	0.000	0.000
75	A	71	ASP	-1	-0.826	-0.911	16.719	-14.103	-14.103	0.000	0.000	0.000	0.000
76	A	72	ASN	0	-0.086	-0.047	19.479	-0.724	-0.724	0.000	0.000	0.000	0.000
77	A	73	GLN	0	-0.008	0.000	17.185	0.052	0.052	0.000	0.000	0.000	0.000
78	A	74	VAL	0	0.007	-0.011	22.547	0.261	0.261	0.000	0.000	0.000	0.000
79	A	75	ILE	0	-0.031	-0.003	22.343	-0.445	-0.445	0.000	0.000	0.000	0.000
80	A	76	GLU	-1	-0.794	-0.867	24.911	-10.117	-10.117	0.000	0.000	0.000	0.000
81	A	77	GLY	0	0.047	0.020	26.819	-0.296	-0.296	0.000	0.000	0.000	0.000
82	A	78	ALA	0	-0.053	-0.022	29.512	0.001	0.001	0.000	0.000	0.000	0.000
83	A	79	GLU	-1	-0.888	-0.929	32.601	-9.040	-9.040	0.000	0.000	0.000	0.000
84	A	80	SER	0	-0.074	-0.047	32.636	0.260	0.260	0.000	0.000	0.000	0.000
85	A	81	ARG	1	0.778	0.861	29.349	9.734	9.734	0.000	0.000	0.000	0.000
86	A	82	TYR	0	0.023	0.000	26.772	0.145	0.145	0.000	0.000	0.000	0.000
87	A	83	PHE	0	-0.006	-0.019	25.493	-0.167	-0.167	0.000	0.000	0.000	0.000
88	A	84	ASP	-1	-0.806	-0.875	23.021	-13.013	-13.013	0.000	0.000	0.000	0.000
89	A	85	LYS	1	0.867	0.917	19.183	14.174	14.174	0.000	0.000	0.000	0.000
90	A	86	VAL	0	-0.075	-0.021	17.988	-0.992	-0.992	0.000	0.000	0.000	0.000
91	A	87	PRO	0	0.042	0.034	14.787	0.782	0.782	0.000	0.000	0.000	0.000
92	A	88	MET	0	-0.001	-0.002	18.071	0.180	0.180	0.000	0.000	0.000	0.000
93	A	89	LYS	1	0.798	0.889	17.743	15.547	15.547	0.000	0.000	0.000	0.000
94	A	90	PHE	0	-0.014	-0.036	18.102	-0.582	-0.582	0.000	0.000	0.000	0.000
95	A	91	ALA	0	-0.019	0.012	17.548	0.383	0.383	0.000	0.000	0.000	0.000
96	A	92	ASP	-1	-0.897	-0.947	15.073	-19.079	-19.079	0.000	0.000	0.000	0.000
97	A	93	TYR	0	-0.132	-0.091	17.455	-0.440	-0.440	0.000	0.000	0.000	0.000
98	A	94	ASP	-1	-0.791	-0.898	19.556	-13.653	-13.653	0.000	0.000	0.000	0.000
99	A	95	GLU	-1	-0.933	-0.975	21.866	-10.589	-10.589	0.000	0.000	0.000	0.000
100	A	96	ALA	0	0.042	0.025	21.491	0.180	0.180	0.000	0.000	0.000	0.000
101	A	97	ARG	1	0.876	0.936	14.734	17.941	17.941	0.000	0.000	0.000	0.000
102	A	98	PHE	0	0.009	-0.004	20.439	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	99	GLN	0	-0.065	-0.025	23.398	0.150	0.150	0.000	0.000	0.000	0.000
104	A	100	LYS	1	0.858	0.940	16.350	16.376	16.376	0.000	0.000	0.000	0.000
105	A	101	GLU	-1	-0.837	-0.901	17.331	-16.310	-16.310	0.000	0.000	0.000	0.000
106	A	102	GLY	0	0.031	0.020	21.819	0.153	0.153	0.000	0.000	0.000	0.000
107	A	103	PHE	0	0.004	0.033	21.508	0.469	0.469	0.000	0.000	0.000	0.000
108	A	104	ARG	1	0.912	0.950	26.959	9.109	9.109	0.000	0.000	0.000	0.000
109	A	105	VAL	0	0.038	0.015	25.527	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	106	VAL	0	-0.035	-0.008	28.992	0.108	0.108	0.000	0.000	0.000	0.000
111	A	107	PRO	0	0.013	0.032	31.704	-0.080	-0.080	0.000	0.000	0.000	0.000
112	A	108	PRO	0	-0.019	-0.031	31.748	0.313	0.313	0.000	0.000	0.000	0.000
113	A	109	ALA	0	-0.020	-0.009	29.652	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	110	ALA	0	-0.013	0.007	26.373	-0.274	-0.274	0.000	0.000	0.000	0.000
115	A	111	VAL	0	0.021	0.002	21.780	0.195	0.195	0.000	0.000	0.000	0.000
116	A	112	ARG	1	0.862	0.921	20.345	12.852	12.852	0.000	0.000	0.000	0.000
117	A	113	GLN	0	-0.020	-0.009	13.910	-0.497	-0.497	0.000	0.000	0.000	0.000
118	A	114	GLY	0	-0.008	-0.016	15.981	-0.086	-0.086	0.000	0.000	0.000	0.000
119	A	115	ALA	0	-0.035	0.000	16.826	0.447	0.447	0.000	0.000	0.000	0.000
120	A	116	PHE	0	0.017	0.024	18.535	-0.202	-0.202	0.000	0.000	0.000	0.000
121	A	117	ILE	0	-0.030	-0.017	20.249	0.699	0.699	0.000	0.000	0.000	0.000
122	A	118	ALA	0	0.039	0.043	22.066	-0.370	-0.370	0.000	0.000	0.000	0.000
123	A	119	ARG	1	0.906	0.950	23.564	12.009	12.009	0.000	0.000	0.000	0.000
124	A	120	ASN	0	-0.046	-0.051	25.700	0.229	0.229	0.000	0.000	0.000	0.000
125	A	121	THR	0	-0.038	0.014	26.693	0.376	0.376	0.000	0.000	0.000	0.000
126	A	122	VAL	0	-0.043	-0.038	29.423	-0.078	-0.078	0.000	0.000	0.000	0.000
127	A	123	LEU	0	0.017	0.018	26.343	0.108	0.108	0.000	0.000	0.000	0.000
128	A	124	MET	0	0.035	0.011	30.930	0.012	0.012	0.000	0.000	0.000	0.000
129	A	125	PRO	0	-0.020	0.006	32.595	-0.275	-0.275	0.000	0.000	0.000	0.000
130	A	126	SER	0	-0.004	0.002	31.178	0.162	0.162	0.000	0.000	0.000	0.000
131	A	127	TYR	0	0.013	0.006	25.344	-0.320	-0.320	0.000	0.000	0.000	0.000
132	A	128	VAL	0	0.043	0.025	24.299	0.197	0.197	0.000	0.000	0.000	0.000
133	A	129	ASN	0	0.015	-0.006	24.074	-0.887	-0.887	0.000	0.000	0.000	0.000
134	A	130	ILE	0	0.050	0.019	16.883	-0.074	-0.074	0.000	0.000	0.000	0.000
135	A	131	GLY	0	0.034	0.005	19.764	0.524	0.524	0.000	0.000	0.000	0.000
136	A	132	ALA	0	-0.068	-0.008	20.695	0.194	0.194	0.000	0.000	0.000	0.000
137	A	133	TYR	0	-0.005	-0.007	19.371	-0.434	-0.434	0.000	0.000	0.000	0.000
138	A	134	VAL	0	-0.014	-0.003	23.146	0.591	0.591	0.000	0.000	0.000	0.000
139	A	135	ASP	-1	-0.792	-0.886	25.013	-11.825	-11.825	0.000	0.000	0.000	0.000
140	A	136	GLU	-1	-0.899	-0.982	25.814	-10.818	-10.818	0.000	0.000	0.000	0.000
141	A	137	GLY	0	-0.026	-0.012	27.947	0.303	0.303	0.000	0.000	0.000	0.000
142	A	138	THR	0	0.011	0.015	29.922	0.415	0.415	0.000	0.000	0.000	0.000
143	A	139	MET	0	-0.051	-0.009	31.771	-0.176	-0.176	0.000	0.000	0.000	0.000
144	A	140	VAL	0	0.024	0.010	30.112	0.073	0.073	0.000	0.000	0.000	0.000
145	A	141	ASP	-1	-0.813	-0.914	33.347	-8.031	-8.031	0.000	0.000	0.000	0.000
146	A	142	THR	0	-0.016	-0.039	35.618	-0.182	-0.182	0.000	0.000	0.000	0.000
147	A	143	TRP	0	-0.076	-0.066	34.447	0.197	0.197	0.000	0.000	0.000	0.000
148	A	144	ALA	0	-0.001	0.035	34.298	0.090	0.090	0.000	0.000	0.000	0.000
149	A	145	THR	0	-0.024	-0.033	30.293	-0.288	-0.288	0.000	0.000	0.000	0.000
150	A	146	VAL	0	0.013	0.014	27.420	0.185	0.185	0.000	0.000	0.000	0.000
151	A	147	GLY	0	0.021	0.007	27.551	-0.394	-0.394	0.000	0.000	0.000	0.000
152	A	148	SER	0	-0.025	-0.029	22.964	-0.217	-0.217	0.000	0.000	0.000	0.000
153	A	149	CYS	0	-0.021	-0.022	23.155	0.140	0.140	0.000	0.000	0.000	0.000
154	A	150	ALA	0	-0.012	0.030	24.337	0.064	0.064	0.000	0.000	0.000	0.000
155	A	151	GLN	0	-0.005	-0.003	22.669	-0.539	-0.539	0.000	0.000	0.000	0.000
156	A	152	ILE	0	-0.010	-0.014	26.777	0.464	0.464	0.000	0.000	0.000	0.000
157	A	153	GLY	0	0.059	0.032	27.700	-0.351	-0.351	0.000	0.000	0.000	0.000
158	A	154	LYS	1	0.839	0.895	25.732	10.986	10.986	0.000	0.000	0.000	0.000
159	A	155	ASN	0	-0.087	-0.053	30.513	0.317	0.317	0.000	0.000	0.000	0.000
160	A	156	VAL	0	-0.011	0.014	32.500	0.311	0.311	0.000	0.000	0.000	0.000
161	A	157	HIS	0	-0.025	-0.019	34.396	-0.192	-0.192	0.000	0.000	0.000	0.000
162	A	158	LEU	0	0.005	0.003	32.143	0.141	0.141	0.000	0.000	0.000	0.000
163	A	159	SER	0	0.002	-0.010	36.329	0.024	0.024	0.000	0.000	0.000	0.000
164	A	160	GLY	0	0.038	0.014	38.465	-0.143	-0.143	0.000	0.000	0.000	0.000
165	A	161	GLY	0	-0.074	-0.066	38.449	0.191	0.191	0.000	0.000	0.000	0.000
166	A	162	VAL	0	-0.036	0.008	36.275	0.075	0.075	0.000	0.000	0.000	0.000
167	A	163	GLY	0	0.041	0.036	34.634	-0.284	-0.284	0.000	0.000	0.000	0.000
168	A	164	ILE	0	-0.020	-0.009	31.323	0.132	0.132	0.000	0.000	0.000	0.000
169	A	165	GLY	0	0.050	0.005	31.418	-0.316	-0.316	0.000	0.000	0.000	0.000
170	A	166	GLY	0	-0.016	-0.007	28.584	-0.203	-0.203	0.000	0.000	0.000	0.000
171	A	167	VAL	0	-0.042	-0.016	27.669	0.295	0.295	0.000	0.000	0.000	0.000
172	A	168	LEU	0	0.003	0.027	21.690	-0.417	-0.417	0.000	0.000	0.000	0.000
173	A	169	GLU	-1	-0.877	-0.950	25.758	-12.181	-12.181	0.000	0.000	0.000	0.000
174	A	170	PRO	0	0.011	-0.015	28.250	0.242	0.242	0.000	0.000	0.000	0.000
175	A	171	LEU	0	-0.003	-0.010	23.480	-0.104	-0.104	0.000	0.000	0.000	0.000
176	A	172	GLN	0	0.016	-0.005	26.312	-0.534	-0.534	0.000	0.000	0.000	0.000
177	A	173	ALA	0	-0.010	0.020	28.452	0.121	0.121	0.000	0.000	0.000	0.000
178	A	174	ASN	0	0.013	-0.001	28.057	-0.293	-0.293	0.000	0.000	0.000	0.000
179	A	175	PRO	0	0.027	0.003	25.420	0.230	0.230	0.000	0.000	0.000	0.000
180	A	176	THR	0	-0.035	-0.034	28.490	0.309	0.309	0.000	0.000	0.000	0.000
181	A	177	ILE	0	-0.019	0.004	28.678	-0.347	-0.347	0.000	0.000	0.000	0.000
182	A	178	ILE	0	-0.021	-0.002	30.925	0.383	0.383	0.000	0.000	0.000	0.000
183	A	179	GLU	-1	-0.718	-0.841	31.397	-9.332	-9.332	0.000	0.000	0.000	0.000
184	A	180	ASP	-1	-0.788	-0.898	30.556	-9.687	-9.687	0.000	0.000	0.000	0.000
185	A	181	ASN	0	-0.043	-0.025	33.258	0.319	0.319	0.000	0.000	0.000	0.000
186	A	182	CYS	0	-0.058	0.009	35.646	0.318	0.318	0.000	0.000	0.000	0.000
187	A	183	PHE	0	0.004	-0.003	37.243	-0.084	-0.084	0.000	0.000	0.000	0.000
188	A	184	ILE	0	0.027	0.011	36.814	0.128	0.128	0.000	0.000	0.000	0.000
189	A	185	GLY	0	0.024	0.015	39.942	-0.053	-0.053	0.000	0.000	0.000	0.000
190	A	186	ALA	0	0.026	-0.017	42.073	-0.099	-0.099	0.000	0.000	0.000	0.000
191	A	187	ARG	1	0.908	0.954	41.007	7.697	7.697	0.000	0.000	0.000	0.000
192	A	188	SER	0	0.010	0.030	41.151	0.108	0.108	0.000	0.000	0.000	0.000
193	A	189	GLU	-1	-0.887	-0.942	35.961	-8.826	-8.826	0.000	0.000	0.000	0.000
194	A	190	VAL	0	-0.017	0.002	35.991	0.189	0.189	0.000	0.000	0.000	0.000
195	A	191	VAL	0	0.050	0.029	34.685	-0.356	-0.356	0.000	0.000	0.000	0.000
196	A	192	GLU	-1	-0.869	-0.943	33.883	-8.189	-8.189	0.000	0.000	0.000	0.000
197	A	193	GLY	0	0.061	0.041	32.024	0.083	0.083	0.000	0.000	0.000	0.000
198	A	194	VAL	0	-0.085	-0.018	32.966	0.080	0.080	0.000	0.000	0.000	0.000
199	A	195	ILE	0	0.009	0.012	32.481	-0.237	-0.237	0.000	0.000	0.000	0.000
200	A	196	VAL	0	-0.013	-0.017	34.999	0.321	0.321	0.000	0.000	0.000	0.000
201	A	197	GLU	-1	-0.763	-0.867	35.486	-8.143	-8.143	0.000	0.000	0.000	0.000
202	A	198	GLU	-1	-0.906	-0.956	34.103	-8.500	-8.500	0.000	0.000	0.000	0.000
203	A	199	GLY	0	-0.012	-0.022	36.924	0.241	0.241	0.000	0.000	0.000	0.000
204	A	200	SER	0	-0.041	-0.018	39.269	0.291	0.291	0.000	0.000	0.000	0.000
205	A	201	VAL	0	-0.040	-0.024	40.705	-0.099	-0.099	0.000	0.000	0.000	0.000
206	A	202	ILE	0	0.022	0.018	40.025	0.152	0.152	0.000	0.000	0.000	0.000
207	A	203	SER	0	0.037	0.010	43.414	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	204	MET	0	-0.039	-0.028	44.627	-0.155	-0.155	0.000	0.000	0.000	0.000
209	A	205	GLY	0	0.004	0.014	45.114	0.136	0.136	0.000	0.000	0.000	0.000
210	A	206	VAL	0	-0.038	-0.014	43.890	0.135	0.135	0.000	0.000	0.000	0.000
211	A	207	TYR	0	-0.014	-0.007	41.985	-0.121	-0.121	0.000	0.000	0.000	0.000
212	A	208	ILE	0	-0.013	-0.020	40.438	0.179	0.179	0.000	0.000	0.000	0.000
213	A	209	GLY	0	0.076	0.037	38.908	-0.257	-0.257	0.000	0.000	0.000	0.000
214	A	210	GLN	0	-0.019	-0.048	35.774	0.400	0.400	0.000	0.000	0.000	0.000
215	A	211	SER	0	-0.031	-0.010	40.237	0.176	0.176	0.000	0.000	0.000	0.000
216	A	212	THR	0	-0.071	-0.027	43.183	0.178	0.178	0.000	0.000	0.000	0.000
217	A	213	ARG	1	0.893	0.954	44.804	6.166	6.166	0.000	0.000	0.000	0.000
218	A	214	ILE	0	0.021	0.011	42.221	0.037	0.037	0.000	0.000	0.000	0.000
219	A	215	TYR	0	-0.014	-0.009	46.891	0.043	0.043	0.000	0.000	0.000	0.000
220	A	216	ASP	-1	-0.756	-0.888	49.474	-6.249	-6.249	0.000	0.000	0.000	0.000
221	A	217	ARG	1	0.848	0.914	51.047	5.787	5.787	0.000	0.000	0.000	0.000
222	A	218	GLU	-1	-0.924	-0.933	53.267	-5.818	-5.818	0.000	0.000	0.000	0.000
223	A	219	THR	0	-0.026	-0.051	52.142	0.089	0.089	0.000	0.000	0.000	0.000
224	A	220	GLY	0	-0.046	-0.014	54.543	0.079	0.079	0.000	0.000	0.000	0.000
225	A	221	ASP	-1	-0.862	-0.893	50.097	-6.085	-6.085	0.000	0.000	0.000	0.000
226	A	222	ILE	0	-0.084	-0.054	48.047	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	223	HIS	0	-0.012	0.000	44.016	-0.177	-0.177	0.000	0.000	0.000	0.000
228	A	224	TYR	0	0.009	-0.012	42.744	0.146	0.146	0.000	0.000	0.000	0.000
229	A	225	GLY	0	0.055	0.028	39.005	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	226	ARG	1	0.846	0.905	37.645	7.410	7.410	0.000	0.000	0.000	0.000
231	A	227	VAL	0	-0.013	0.002	39.116	0.234	0.234	0.000	0.000	0.000	0.000
232	A	228	PRO	0	0.004	0.008	39.858	-0.160	-0.160	0.000	0.000	0.000	0.000
233	A	229	ALA	0	0.042	0.023	39.164	0.088	0.088	0.000	0.000	0.000	0.000
234	A	230	GLY	0	-0.052	-0.018	40.720	0.189	0.189	0.000	0.000	0.000	0.000
235	A	231	SER	0	-0.024	-0.006	43.054	0.266	0.266	0.000	0.000	0.000	0.000
236	A	232	VAL	0	-0.021	-0.013	44.206	-0.118	-0.118	0.000	0.000	0.000	0.000
237	A	233	VAL	0	-0.015	-0.014	43.963	0.123	0.123	0.000	0.000	0.000	0.000
238	A	234	VAL	0	0.028	0.014	46.735	-0.063	-0.063	0.000	0.000	0.000	0.000
239	A	235	SER	0	0.012	0.000	48.359	-0.063	-0.063	0.000	0.000	0.000	0.000
240	A	236	GLY	0	0.026	0.018	50.005	0.128	0.128	0.000	0.000	0.000	0.000
241	A	237	ASN	0	-0.020	-0.017	52.475	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	238	LEU	0	0.012	0.015	52.654	0.063	0.063	0.000	0.000	0.000	0.000
243	A	239	PRO	0	0.017	0.006	56.072	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	240	SER	0	-0.019	-0.019	59.025	-0.038	-0.038	0.000	0.000	0.000	0.000
245	A	241	LYS	1	0.970	0.956	59.030	5.470	5.470	0.000	0.000	0.000	0.000
246	A	242	ASP	-1	-0.831	-0.897	62.745	-5.016	-5.016	0.000	0.000	0.000	0.000
247	A	243	GLY	0	0.028	0.028	63.726	0.086	0.086	0.000	0.000	0.000	0.000
248	A	244	LYS	1	0.828	0.909	63.974	4.884	4.884	0.000	0.000	0.000	0.000
249	A	245	TYR	0	-0.010	0.002	57.056	-0.050	-0.050	0.000	0.000	0.000	0.000
250	A	246	SER	0	-0.026	-0.019	57.279	0.055	0.055	0.000	0.000	0.000	0.000
251	A	247	LEU	0	-0.011	-0.001	52.739	-0.044	-0.044	0.000	0.000	0.000	0.000
252	A	248	TYR	0	0.017	-0.006	46.505	0.010	0.010	0.000	0.000	0.000	0.000
253	A	249	CYS	0	-0.067	-0.012	48.881	0.007	0.007	0.000	0.000	0.000	0.000
254	A	250	ALA	0	0.052	0.040	45.865	0.023	0.023	0.000	0.000	0.000	0.000
255	A	251	VAL	0	-0.022	-0.021	47.913	0.081	0.081	0.000	0.000	0.000	0.000
256	A	252	ILE	0	0.025	0.018	45.863	-0.061	-0.061	0.000	0.000	0.000	0.000
257	A	253	VAL	0	-0.022	-0.022	49.105	0.136	0.136	0.000	0.000	0.000	0.000
258	A	254	LYS	1	0.912	0.953	49.972	6.116	6.116	0.000	0.000	0.000	0.000
259	A	255	LYS	1	0.830	0.914	47.708	6.013	6.013	0.000	0.000	0.000	0.000
260	A	256	VAL	0	-0.026	-0.004	45.660	0.132	0.132	0.000	0.000	0.000	0.000
261	A	257	ASP	-1	-0.815	-0.916	45.548	-6.454	-6.454	0.000	0.000	0.000	0.000
262	A	258	ALA	0	0.017	-0.022	42.295	-0.081	-0.081	0.000	0.000	0.000	0.000
263	A	259	LYS	1	0.898	0.941	42.921	6.761	6.761	0.000	0.000	0.000	0.000
264	A	260	THR	0	-0.024	-0.021	44.915	0.131	0.131	0.000	0.000	0.000	0.000
265	A	261	ARG	1	0.898	0.991	40.332	7.341	7.341	0.000	0.000	0.000	0.000
266	A	262	GLY	0	0.037	0.026	40.864	-0.106	-0.106	0.000	0.000	0.000	0.000
267	A	263	LYS	1	0.945	0.977	41.928	6.859	6.859	0.000	0.000	0.000	0.000
268	A	264	VAL	0	-0.019	-0.016	43.014	0.006	0.006	0.000	0.000	0.000	0.000
269	A	265	GLY	0	0.081	0.024	46.070	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	266	ILE	0	0.016	0.028	42.875	0.134	0.134	0.000	0.000	0.000	0.000
271	A	267	ASN	0	0.039	0.001	46.914	0.073	0.073	0.000	0.000	0.000	0.000
272	A	268	GLU	-1	-0.861	-0.910	50.314	-5.749	-5.749	0.000	0.000	0.000	0.000
273	A	269	LEU	0	0.006	-0.005	46.656	0.135	0.135	0.000	0.000	0.000	0.000
274	A	270	LEU	0	0.009	-0.001	47.636	0.067	0.067	0.000	0.000	0.000	0.000
275	A	271	ARG	1	0.821	0.906	51.624	5.802	5.802	0.000	0.000	0.000	0.000
276	A	272	THR	0	-0.116	-0.037	54.291	0.120	0.120	0.000	0.000	0.000	0.000
277	A	273	ILE	0	0.026	0.017	53.198	-0.070	-0.070	0.000	0.000	0.000	0.000
278	A	274	ASP	-1	-0.887	-0.933	56.069	-5.397	-5.397	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:HIS)