FMO DATABASE

FMODB ID: KGY53

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3546448.905604
FMO2-HF: Nuclear repulsion	3440549.707087
FMO2-HF: Total energy	-105899.198517
FMO2-MP2: Total energy	-106210.162404

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.
-88.099	-79.419	0.464	-4.456	-4.685	-0.032

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 : 0.946 / q_NPA : 0.959

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	0.041	0.019	3.746	4.355	7.573	-0.026	-1.530	-1.661	-0.004
4	A	0	GLY	0	0.054	0.045	5.200	-0.448	-0.331	-0.001	-0.004	-0.112	0.000
5	A	1	SER	0	0.048	-0.004	7.539	-0.150	-0.150	0.000	0.000	0.000	0.000
6	A	2	GLN	0	0.033	0.030	10.680	0.861	0.861	0.000	0.000	0.000	0.000
7	A	3	GLN	0	0.051	0.020	8.779	1.038	1.038	0.000	0.000	0.000	0.000
8	A	4	LEU	0	-0.035	-0.006	7.134	0.195	0.195	0.000	0.000	0.000	0.000
9	A	5	GLN	0	-0.008	-0.002	10.568	0.309	0.309	0.000	0.000	0.000	0.000
10	A	6	ASN	0	0.040	0.009	14.120	0.338	0.338	0.000	0.000	0.000	0.000
11	A	7	ILE	0	-0.022	0.000	8.985	0.872	0.872	0.000	0.000	0.000	0.000
12	A	8	ILE	0	-0.012	-0.001	12.475	0.818	0.818	0.000	0.000	0.000	0.000
13	A	9	GLU	-1	-0.916	-0.972	15.051	-14.538	-14.538	0.000	0.000	0.000	0.000
14	A	10	THR	0	-0.024	-0.014	15.991	1.098	1.098	0.000	0.000	0.000	0.000
15	A	11	ALA	0	-0.001	-0.002	14.578	0.695	0.695	0.000	0.000	0.000	0.000
16	A	12	PHE	0	-0.008	-0.021	16.703	0.963	0.963	0.000	0.000	0.000	0.000
17	A	13	GLU	-1	-0.942	-0.960	19.608	-12.276	-12.276	0.000	0.000	0.000	0.000
18	A	14	ARG	1	0.928	0.982	14.929	18.342	18.342	0.000	0.000	0.000	0.000
19	A	15	ARG	1	0.929	0.949	20.029	12.823	12.823	0.000	0.000	0.000	0.000
20	A	16	ALA	0	-0.067	-0.035	21.040	0.017	0.017	0.000	0.000	0.000	0.000
21	A	17	GLU	-1	-0.920	-0.952	20.774	-13.492	-13.492	0.000	0.000	0.000	0.000
22	A	18	ILE	0	-0.063	-0.011	16.148	-0.462	-0.462	0.000	0.000	0.000	0.000
23	A	19	THR	0	-0.018	-0.019	18.855	0.536	0.536	0.000	0.000	0.000	0.000
24	A	20	PRO	0	0.016	-0.002	17.050	-0.892	-0.892	0.000	0.000	0.000	0.000
25	A	21	ALA	0	-0.013	0.006	16.660	-0.830	-0.830	0.000	0.000	0.000	0.000
26	A	22	ASN	0	-0.056	-0.033	17.197	-1.064	-1.064	0.000	0.000	0.000	0.000
27	A	23	ALA	0	0.012	0.019	13.746	-0.461	-0.461	0.000	0.000	0.000	0.000
28	A	24	ASP	-1	-0.801	-0.859	10.725	-25.680	-25.680	0.000	0.000	0.000	0.000
29	A	25	THR	0	0.045	-0.008	5.676	0.454	0.454	0.000	0.000	0.000	0.000
30	A	26	VAL	0	-0.015	0.009	6.367	-4.622	-4.622	0.000	0.000	0.000	0.000
31	A	27	THR	0	-0.022	-0.059	7.436	-1.083	-1.083	0.000	0.000	0.000	0.000
32	A	28	ARG	1	0.915	0.964	8.238	24.195	24.195	0.000	0.000	0.000	0.000
33	A	29	GLU	-1	-0.942	-0.971	2.769	-76.041	-71.804	0.403	-2.525	-2.114	-0.030
34	A	30	ALA	0	0.001	-0.005	5.914	-0.183	-0.183	0.000	0.000	0.000	0.000
35	A	31	VAL	0	0.006	-0.003	8.360	1.883	1.883	0.000	0.000	0.000	0.000
36	A	32	ASN	0	0.004	-0.005	6.849	4.256	4.256	0.000	0.000	0.000	0.000
37	A	33	GLN	0	-0.007	-0.007	3.364	4.959	6.067	0.088	-0.397	-0.798	0.002
38	A	34	VAL	0	0.021	0.009	8.091	2.093	2.093	0.000	0.000	0.000	0.000
39	A	35	ILE	0	0.013	0.006	11.268	1.750	1.750	0.000	0.000	0.000	0.000
40	A	36	ALA	0	0.035	0.016	9.369	1.460	1.460	0.000	0.000	0.000	0.000
41	A	37	LEU	0	-0.038	-0.029	8.093	1.308	1.308	0.000	0.000	0.000	0.000
42	A	38	LEU	0	-0.028	-0.002	11.774	1.339	1.339	0.000	0.000	0.000	0.000
43	A	39	ASP	-1	-0.809	-0.898	14.402	-16.575	-16.575	0.000	0.000	0.000	0.000
44	A	40	SER	0	-0.048	-0.036	12.758	1.011	1.011	0.000	0.000	0.000	0.000
45	A	41	GLY	0	0.017	0.015	15.191	0.647	0.647	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.044	-0.015	12.322	0.494	0.494	0.000	0.000	0.000	0.000
47	A	43	LEU	0	-0.048	-0.021	11.563	0.044	0.044	0.000	0.000	0.000	0.000
48	A	44	ARG	1	0.944	0.956	15.252	12.983	12.983	0.000	0.000	0.000	0.000
49	A	45	VAL	0	0.006	-0.004	18.799	0.112	0.112	0.000	0.000	0.000	0.000
50	A	46	ALA	0	0.016	0.015	20.835	0.228	0.228	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-0.862	-0.911	20.400	-13.671	-13.671	0.000	0.000	0.000	0.000
52	A	48	LYS	1	0.863	0.935	24.139	9.325	9.325	0.000	0.000	0.000	0.000
53	A	49	ILE	0	0.018	-0.004	22.849	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	50	ASP	-1	-0.932	-0.951	27.178	-9.597	-9.597	0.000	0.000	0.000	0.000
55	A	51	GLY	0	-0.052	-0.025	29.996	0.294	0.294	0.000	0.000	0.000	0.000
56	A	52	GLN	0	0.021	-0.021	29.984	0.348	0.348	0.000	0.000	0.000	0.000
57	A	53	TRP	0	-0.058	-0.020	25.802	-0.513	-0.513	0.000	0.000	0.000	0.000
58	A	54	VAL	0	0.000	0.011	23.658	0.173	0.173	0.000	0.000	0.000	0.000
59	A	55	THR	0	0.024	-0.004	24.294	-0.307	-0.307	0.000	0.000	0.000	0.000
60	A	56	HIS	0	-0.059	-0.052	19.264	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	57	GLN	0	0.001	-0.022	20.773	-0.128	-0.128	0.000	0.000	0.000	0.000
62	A	58	TRP	0	0.048	0.015	12.397	-0.335	-0.335	0.000	0.000	0.000	0.000
63	A	59	LEU	0	0.045	0.037	14.887	-0.804	-0.804	0.000	0.000	0.000	0.000
64	A	60	LYS	1	0.824	0.913	17.860	11.486	11.486	0.000	0.000	0.000	0.000
65	A	61	LYS	1	0.907	0.967	19.182	14.038	14.038	0.000	0.000	0.000	0.000
66	A	62	ALA	0	0.035	0.016	14.444	-0.232	-0.232	0.000	0.000	0.000	0.000
67	A	63	VAL	0	0.035	0.024	15.948	-0.466	-0.466	0.000	0.000	0.000	0.000
68	A	64	LEU	0	0.005	0.019	17.993	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	65	LEU	0	-0.028	-0.026	15.504	0.313	0.313	0.000	0.000	0.000	0.000
70	A	66	SER	0	-0.029	-0.033	14.822	-0.226	-0.226	0.000	0.000	0.000	0.000
71	A	67	PHE	0	0.022	0.007	15.724	0.121	0.121	0.000	0.000	0.000	0.000
72	A	68	ARG	1	0.892	0.949	18.466	14.080	14.080	0.000	0.000	0.000	0.000
73	A	69	ILE	0	-0.002	0.002	12.079	0.243	0.243	0.000	0.000	0.000	0.000
74	A	70	ASN	0	-0.026	-0.008	13.674	-1.402	-1.402	0.000	0.000	0.000	0.000
75	A	71	ASP	-1	-0.847	-0.926	16.890	-13.716	-13.716	0.000	0.000	0.000	0.000
76	A	72	ASN	0	-0.098	-0.055	19.600	-0.492	-0.492	0.000	0.000	0.000	0.000
77	A	73	GLN	0	0.026	0.010	17.062	0.281	0.281	0.000	0.000	0.000	0.000
78	A	74	VAL	0	-0.006	-0.012	22.611	0.274	0.274	0.000	0.000	0.000	0.000
79	A	75	ILE	0	-0.032	0.001	22.532	-0.427	-0.427	0.000	0.000	0.000	0.000
80	A	76	GLU	-1	-0.897	-0.966	24.970	-10.348	-10.348	0.000	0.000	0.000	0.000
81	A	77	GLY	0	0.032	0.016	26.860	-0.280	-0.280	0.000	0.000	0.000	0.000
82	A	78	ALA	0	-0.048	-0.016	29.565	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	79	GLU	-1	-0.935	-0.976	32.633	-8.888	-8.888	0.000	0.000	0.000	0.000
84	A	80	SER	0	-0.040	-0.011	33.132	0.240	0.240	0.000	0.000	0.000	0.000
85	A	81	ARG	1	0.891	0.960	29.434	9.597	9.597	0.000	0.000	0.000	0.000
86	A	82	TYR	0	0.016	-0.005	26.849	0.208	0.208	0.000	0.000	0.000	0.000
87	A	83	PHE	0	-0.017	-0.022	25.635	-0.165	-0.165	0.000	0.000	0.000	0.000
88	A	84	ASP	-1	-0.802	-0.886	23.477	-12.669	-12.669	0.000	0.000	0.000	0.000
89	A	85	LYS	1	0.912	0.953	19.389	13.795	13.795	0.000	0.000	0.000	0.000
90	A	86	VAL	0	-0.074	-0.020	18.180	-0.948	-0.948	0.000	0.000	0.000	0.000
91	A	87	PRO	0	0.039	0.032	14.961	0.769	0.769	0.000	0.000	0.000	0.000
92	A	88	MET	0	0.002	-0.003	18.239	0.189	0.189	0.000	0.000	0.000	0.000
93	A	89	LYS	1	0.807	0.893	17.970	15.241	15.241	0.000	0.000	0.000	0.000
94	A	90	PHE	0	-0.019	-0.032	18.135	-0.563	-0.563	0.000	0.000	0.000	0.000
95	A	91	ALA	0	-0.021	0.008	17.643	0.336	0.336	0.000	0.000	0.000	0.000
96	A	92	ASP	-1	-0.888	-0.938	14.441	-19.058	-19.058	0.000	0.000	0.000	0.000
97	A	93	TYR	0	-0.155	-0.107	17.295	-0.542	-0.542	0.000	0.000	0.000	0.000
98	A	94	ASP	-1	-0.827	-0.908	19.551	-14.107	-14.107	0.000	0.000	0.000	0.000
99	A	95	GLU	-1	-0.952	-0.993	21.844	-10.600	-10.600	0.000	0.000	0.000	0.000
100	A	96	ALA	0	0.053	0.029	21.486	0.163	0.163	0.000	0.000	0.000	0.000
101	A	97	ARG	1	0.890	0.951	14.324	18.069	18.069	0.000	0.000	0.000	0.000
102	A	98	PHE	0	0.020	0.001	20.440	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	99	GLN	0	-0.043	-0.017	23.400	0.088	0.088	0.000	0.000	0.000	0.000
104	A	100	LYS	1	0.918	0.969	16.828	15.991	15.991	0.000	0.000	0.000	0.000
105	A	101	GLU	-1	-0.876	-0.935	17.539	-15.842	-15.842	0.000	0.000	0.000	0.000
106	A	102	GLY	0	0.015	0.013	21.809	0.178	0.178	0.000	0.000	0.000	0.000
107	A	103	PHE	0	0.005	0.032	21.584	0.489	0.489	0.000	0.000	0.000	0.000
108	A	104	ARG	1	0.918	0.955	26.955	9.045	9.045	0.000	0.000	0.000	0.000
109	A	105	VAL	0	0.030	0.012	25.571	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	106	VAL	0	-0.038	-0.010	29.034	0.102	0.102	0.000	0.000	0.000	0.000
111	A	107	PRO	0	0.017	0.032	31.762	-0.080	-0.080	0.000	0.000	0.000	0.000
112	A	108	PRO	0	-0.016	-0.030	31.914	0.306	0.306	0.000	0.000	0.000	0.000
113	A	109	ALA	0	-0.024	-0.012	29.801	-0.115	-0.115	0.000	0.000	0.000	0.000
114	A	110	ALA	0	-0.010	0.009	26.449	-0.268	-0.268	0.000	0.000	0.000	0.000
115	A	111	VAL	0	0.017	0.001	22.019	0.202	0.202	0.000	0.000	0.000	0.000
116	A	112	ARG	1	0.857	0.928	20.592	12.610	12.610	0.000	0.000	0.000	0.000
117	A	113	GLN	0	-0.011	-0.006	13.821	-0.417	-0.417	0.000	0.000	0.000	0.000
118	A	114	GLY	0	-0.023	-0.024	16.309	-0.070	-0.070	0.000	0.000	0.000	0.000
119	A	115	ALA	0	-0.034	0.001	17.148	0.439	0.439	0.000	0.000	0.000	0.000
120	A	116	PHE	0	0.021	0.026	18.558	-0.216	-0.216	0.000	0.000	0.000	0.000
121	A	117	ILE	0	-0.035	-0.019	20.247	0.703	0.703	0.000	0.000	0.000	0.000
122	A	118	ALA	0	0.030	0.037	22.059	-0.368	-0.368	0.000	0.000	0.000	0.000
123	A	119	ARG	1	0.939	0.970	23.773	11.843	11.843	0.000	0.000	0.000	0.000
124	A	120	ASN	0	-0.044	-0.052	25.686	0.283	0.283	0.000	0.000	0.000	0.000
125	A	121	THR	0	-0.058	0.013	27.502	0.379	0.379	0.000	0.000	0.000	0.000
126	A	122	VAL	0	-0.016	-0.019	29.419	-0.082	-0.082	0.000	0.000	0.000	0.000
127	A	123	LEU	0	0.015	0.014	26.304	0.105	0.105	0.000	0.000	0.000	0.000
128	A	124	MET	0	0.031	0.009	30.981	0.002	0.002	0.000	0.000	0.000	0.000
129	A	125	PRO	0	-0.024	-0.003	32.666	-0.274	-0.274	0.000	0.000	0.000	0.000
130	A	126	SER	0	0.000	0.011	31.274	0.157	0.157	0.000	0.000	0.000	0.000
131	A	127	TYR	0	0.028	0.012	25.380	-0.336	-0.336	0.000	0.000	0.000	0.000
132	A	128	VAL	0	0.042	0.025	24.609	0.195	0.195	0.000	0.000	0.000	0.000
133	A	129	ASN	0	0.027	0.006	24.266	-0.871	-0.871	0.000	0.000	0.000	0.000
134	A	130	ILE	0	0.050	0.016	17.238	-0.070	-0.070	0.000	0.000	0.000	0.000
135	A	131	GLY	0	0.028	-0.003	19.916	0.515	0.515	0.000	0.000	0.000	0.000
136	A	132	ALA	0	-0.072	-0.009	20.955	0.181	0.181	0.000	0.000	0.000	0.000
137	A	133	TYR	0	-0.004	-0.003	19.659	-0.468	-0.468	0.000	0.000	0.000	0.000
138	A	134	VAL	0	-0.017	-0.006	23.152	0.579	0.579	0.000	0.000	0.000	0.000
139	A	135	ASP	-1	-0.774	-0.877	25.026	-11.690	-11.690	0.000	0.000	0.000	0.000
140	A	136	GLU	-1	-0.952	-1.012	25.364	-10.853	-10.853	0.000	0.000	0.000	0.000
141	A	137	GLY	0	-0.020	-0.015	27.966	0.299	0.299	0.000	0.000	0.000	0.000
142	A	138	THR	0	-0.014	0.005	29.936	0.398	0.398	0.000	0.000	0.000	0.000
143	A	139	MET	0	-0.031	0.002	31.765	-0.195	-0.195	0.000	0.000	0.000	0.000
144	A	140	VAL	0	0.022	0.010	30.114	0.073	0.073	0.000	0.000	0.000	0.000
145	A	141	ASP	-1	-0.812	-0.930	33.350	-8.061	-8.061	0.000	0.000	0.000	0.000
146	A	142	THR	0	-0.018	-0.028	35.793	-0.178	-0.178	0.000	0.000	0.000	0.000
147	A	143	TRP	0	-0.071	-0.059	35.001	0.198	0.198	0.000	0.000	0.000	0.000
148	A	144	ALA	0	-0.003	0.033	34.512	0.092	0.092	0.000	0.000	0.000	0.000
149	A	145	THR	0	-0.022	-0.031	30.624	-0.263	-0.263	0.000	0.000	0.000	0.000
150	A	146	VAL	0	0.015	0.015	27.532	0.184	0.184	0.000	0.000	0.000	0.000
151	A	147	GLY	0	0.018	0.005	27.880	-0.386	-0.386	0.000	0.000	0.000	0.000
152	A	148	SER	0	-0.027	-0.028	23.401	-0.208	-0.208	0.000	0.000	0.000	0.000
153	A	149	CYS	0	-0.019	-0.018	23.306	0.141	0.141	0.000	0.000	0.000	0.000
154	A	150	ALA	0	-0.005	0.028	24.331	0.058	0.058	0.000	0.000	0.000	0.000
155	A	151	GLN	0	-0.003	-0.002	22.552	-0.499	-0.499	0.000	0.000	0.000	0.000
156	A	152	ILE	0	-0.008	-0.011	26.778	0.453	0.453	0.000	0.000	0.000	0.000
157	A	153	GLY	0	0.054	0.029	27.709	-0.346	-0.346	0.000	0.000	0.000	0.000
158	A	154	LYS	1	0.875	0.912	26.118	10.772	10.772	0.000	0.000	0.000	0.000
159	A	155	ASN	0	-0.085	-0.048	30.528	0.300	0.300	0.000	0.000	0.000	0.000
160	A	156	VAL	0	-0.011	0.014	32.424	0.307	0.307	0.000	0.000	0.000	0.000
161	A	157	HIS	0	-0.039	-0.021	34.408	-0.179	-0.179	0.000	0.000	0.000	0.000
162	A	158	LEU	0	-0.003	-0.001	32.004	0.138	0.138	0.000	0.000	0.000	0.000
163	A	159	SER	0	0.024	0.000	36.338	0.021	0.021	0.000	0.000	0.000	0.000
164	A	160	GLY	0	0.020	0.002	38.554	-0.133	-0.133	0.000	0.000	0.000	0.000
165	A	161	GLY	0	-0.057	-0.059	38.745	0.189	0.189	0.000	0.000	0.000	0.000
166	A	162	VAL	0	-0.030	0.011	36.119	0.079	0.079	0.000	0.000	0.000	0.000
167	A	163	GLY	0	0.050	0.039	34.963	-0.283	-0.283	0.000	0.000	0.000	0.000
168	A	164	ILE	0	-0.030	-0.012	31.351	0.132	0.132	0.000	0.000	0.000	0.000
169	A	165	GLY	0	0.042	-0.001	31.773	-0.307	-0.307	0.000	0.000	0.000	0.000
170	A	166	GLY	0	-0.018	-0.012	28.956	-0.201	-0.201	0.000	0.000	0.000	0.000
171	A	167	VAL	0	-0.040	-0.014	28.047	0.300	0.300	0.000	0.000	0.000	0.000
172	A	168	LEU	0	-0.004	0.013	22.029	-0.397	-0.397	0.000	0.000	0.000	0.000
173	A	169	GLU	-1	-0.921	-0.962	26.148	-11.809	-11.809	0.000	0.000	0.000	0.000
174	A	170	PRO	0	0.021	-0.010	28.641	0.228	0.228	0.000	0.000	0.000	0.000
175	A	171	LEU	0	-0.001	-0.014	23.894	-0.137	-0.137	0.000	0.000	0.000	0.000
176	A	172	GLN	0	0.036	0.016	26.293	-0.587	-0.587	0.000	0.000	0.000	0.000
177	A	173	ALA	0	-0.017	0.015	28.432	0.111	0.111	0.000	0.000	0.000	0.000
178	A	174	ASN	0	0.002	-0.003	28.049	-0.287	-0.287	0.000	0.000	0.000	0.000
179	A	175	PRO	0	0.024	0.004	25.369	0.234	0.234	0.000	0.000	0.000	0.000
180	A	176	THR	0	-0.036	-0.025	28.482	0.305	0.305	0.000	0.000	0.000	0.000
181	A	177	ILE	0	-0.016	0.004	28.673	-0.345	-0.345	0.000	0.000	0.000	0.000
182	A	178	ILE	0	-0.015	-0.001	30.922	0.376	0.376	0.000	0.000	0.000	0.000
183	A	179	GLU	-1	-0.721	-0.843	31.402	-9.217	-9.217	0.000	0.000	0.000	0.000
184	A	180	ASP	-1	-0.799	-0.900	30.625	-9.614	-9.614	0.000	0.000	0.000	0.000
185	A	181	ASN	0	-0.032	-0.028	33.269	0.243	0.243	0.000	0.000	0.000	0.000
186	A	182	CYS	0	-0.050	0.018	35.764	0.316	0.316	0.000	0.000	0.000	0.000
187	A	183	PHE	0	0.011	0.003	37.253	-0.081	-0.081	0.000	0.000	0.000	0.000
188	A	184	ILE	0	0.026	0.011	36.735	0.127	0.127	0.000	0.000	0.000	0.000
189	A	185	GLY	0	0.016	0.010	39.948	-0.054	-0.054	0.000	0.000	0.000	0.000
190	A	186	ALA	0	0.016	-0.018	42.090	-0.095	-0.095	0.000	0.000	0.000	0.000
191	A	187	ARG	1	0.904	0.950	41.483	7.593	7.593	0.000	0.000	0.000	0.000
192	A	188	SER	0	0.000	0.026	41.165	0.108	0.108	0.000	0.000	0.000	0.000
193	A	189	GLU	-1	-0.889	-0.939	36.543	-8.719	-8.719	0.000	0.000	0.000	0.000
194	A	190	VAL	0	-0.009	0.007	35.898	0.185	0.185	0.000	0.000	0.000	0.000
195	A	191	VAL	0	0.045	0.027	34.826	-0.352	-0.352	0.000	0.000	0.000	0.000
196	A	192	GLU	-1	-0.882	-0.957	34.042	-8.149	-8.149	0.000	0.000	0.000	0.000
197	A	193	GLY	0	0.052	0.028	32.016	0.080	0.080	0.000	0.000	0.000	0.000
198	A	194	VAL	0	-0.085	-0.017	32.957	0.074	0.074	0.000	0.000	0.000	0.000
199	A	195	ILE	0	0.004	0.010	32.701	-0.237	-0.237	0.000	0.000	0.000	0.000
200	A	196	VAL	0	-0.008	-0.016	34.992	0.316	0.316	0.000	0.000	0.000	0.000
201	A	197	GLU	-1	-0.803	-0.912	35.489	-8.158	-8.158	0.000	0.000	0.000	0.000
202	A	198	GLU	-1	-0.927	-0.970	33.833	-8.428	-8.428	0.000	0.000	0.000	0.000
203	A	199	GLY	0	-0.031	-0.031	36.932	0.241	0.241	0.000	0.000	0.000	0.000
204	A	200	SER	0	-0.044	-0.019	39.277	0.287	0.287	0.000	0.000	0.000	0.000
205	A	201	VAL	0	-0.028	-0.018	40.712	-0.099	-0.099	0.000	0.000	0.000	0.000
206	A	202	ILE	0	0.018	0.017	39.924	0.151	0.151	0.000	0.000	0.000	0.000
207	A	203	SER	0	0.035	0.007	43.419	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	204	MET	0	-0.040	-0.027	44.631	-0.142	-0.142	0.000	0.000	0.000	0.000
209	A	205	GLY	0	0.004	0.010	45.242	0.132	0.132	0.000	0.000	0.000	0.000
210	A	206	VAL	0	-0.011	-0.004	43.609	0.131	0.131	0.000	0.000	0.000	0.000
211	A	207	TYR	0	-0.001	-0.006	42.368	-0.124	-0.124	0.000	0.000	0.000	0.000
212	A	208	ILE	0	-0.021	-0.021	40.408	0.175	0.175	0.000	0.000	0.000	0.000
213	A	209	GLY	0	0.068	0.026	38.900	-0.254	-0.254	0.000	0.000	0.000	0.000
214	A	210	GLN	0	-0.006	-0.029	35.862	0.436	0.436	0.000	0.000	0.000	0.000
215	A	211	SER	0	-0.025	-0.007	40.226	0.182	0.182	0.000	0.000	0.000	0.000
216	A	212	THR	0	-0.062	-0.017	43.174	0.164	0.164	0.000	0.000	0.000	0.000
217	A	213	ARG	1	0.924	0.974	44.797	6.111	6.111	0.000	0.000	0.000	0.000
218	A	214	ILE	0	0.030	0.016	42.265	0.034	0.034	0.000	0.000	0.000	0.000
219	A	215	TYR	0	-0.013	-0.005	46.886	0.026	0.026	0.000	0.000	0.000	0.000
220	A	216	ASP	-1	-0.750	-0.877	49.463	-6.179	-6.179	0.000	0.000	0.000	0.000
221	A	217	ARG	1	0.881	0.931	51.046	5.771	5.771	0.000	0.000	0.000	0.000
222	A	218	GLU	-1	-0.936	-0.940	53.314	-5.732	-5.732	0.000	0.000	0.000	0.000
223	A	219	THR	0	-0.001	-0.003	51.974	0.090	0.090	0.000	0.000	0.000	0.000
224	A	220	GLY	0	-0.020	-0.004	54.506	0.079	0.079	0.000	0.000	0.000	0.000
225	A	221	ASP	-1	-0.915	-0.948	50.123	-6.047	-6.047	0.000	0.000	0.000	0.000
226	A	222	ILE	0	-0.085	-0.056	48.055	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	223	HIS	0	-0.006	0.003	43.986	-0.176	-0.176	0.000	0.000	0.000	0.000
228	A	224	TYR	0	0.012	-0.015	42.670	0.150	0.150	0.000	0.000	0.000	0.000
229	A	225	GLY	0	0.047	0.026	38.996	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	226	ARG	1	0.875	0.936	37.638	7.358	7.358	0.000	0.000	0.000	0.000
231	A	227	VAL	0	-0.011	0.005	39.114	0.229	0.229	0.000	0.000	0.000	0.000
232	A	228	PRO	0	-0.010	0.003	39.859	-0.161	-0.161	0.000	0.000	0.000	0.000
233	A	229	ALA	0	0.052	0.035	39.128	0.090	0.090	0.000	0.000	0.000	0.000
234	A	230	GLY	0	-0.071	-0.019	40.724	0.188	0.188	0.000	0.000	0.000	0.000
235	A	231	SER	0	-0.020	-0.008	43.056	0.263	0.263	0.000	0.000	0.000	0.000
236	A	232	VAL	0	-0.014	-0.009	44.211	-0.117	-0.117	0.000	0.000	0.000	0.000
237	A	233	VAL	0	-0.015	-0.012	43.926	0.125	0.125	0.000	0.000	0.000	0.000
238	A	234	VAL	0	0.024	0.013	46.738	-0.062	-0.062	0.000	0.000	0.000	0.000
239	A	235	SER	0	0.016	0.007	48.442	-0.066	-0.066	0.000	0.000	0.000	0.000
240	A	236	GLY	0	0.031	0.020	50.005	0.127	0.127	0.000	0.000	0.000	0.000
241	A	237	ASN	0	-0.035	-0.013	52.472	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	238	LEU	0	-0.009	-0.001	52.540	0.058	0.058	0.000	0.000	0.000	0.000
243	A	239	PRO	0	0.019	0.010	56.066	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	240	SER	0	-0.031	-0.037	59.016	-0.040	-0.040	0.000	0.000	0.000	0.000
245	A	241	LYS	1	0.967	0.956	58.689	5.447	5.447	0.000	0.000	0.000	0.000
246	A	242	ASP	-1	-0.867	-0.907	62.734	-5.025	-5.025	0.000	0.000	0.000	0.000
247	A	243	GLY	0	0.032	0.025	63.761	0.087	0.087	0.000	0.000	0.000	0.000
248	A	244	LYS	1	0.878	0.939	64.313	4.823	4.823	0.000	0.000	0.000	0.000
249	A	245	TYR	0	-0.008	0.003	57.262	-0.054	-0.054	0.000	0.000	0.000	0.000
250	A	246	SER	0	-0.022	-0.022	57.482	0.055	0.055	0.000	0.000	0.000	0.000
251	A	247	LEU	0	-0.024	-0.009	53.001	-0.045	-0.045	0.000	0.000	0.000	0.000
252	A	248	TYR	0	-0.006	-0.006	46.486	0.006	0.006	0.000	0.000	0.000	0.000
253	A	249	CYS	0	-0.080	-0.027	48.876	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	250	ALA	0	0.061	0.040	45.850	0.017	0.017	0.000	0.000	0.000	0.000
255	A	251	VAL	0	-0.010	-0.015	47.910	0.079	0.079	0.000	0.000	0.000	0.000
256	A	252	ILE	0	0.022	0.014	45.892	-0.063	-0.063	0.000	0.000	0.000	0.000
257	A	253	VAL	0	-0.019	-0.020	49.106	0.136	0.136	0.000	0.000	0.000	0.000
258	A	254	LYS	1	0.935	0.964	49.977	6.100	6.100	0.000	0.000	0.000	0.000
259	A	255	LYS	1	0.835	0.907	47.712	6.008	6.008	0.000	0.000	0.000	0.000
260	A	256	VAL	0	-0.014	0.000	45.743	0.130	0.130	0.000	0.000	0.000	0.000
261	A	257	ASP	-1	-0.828	-0.921	45.556	-6.403	-6.403	0.000	0.000	0.000	0.000
262	A	258	ALA	0	0.018	-0.027	42.328	-0.076	-0.076	0.000	0.000	0.000	0.000
263	A	259	LYS	1	0.891	0.936	42.933	6.704	6.704	0.000	0.000	0.000	0.000
264	A	260	THR	0	-0.029	-0.024	44.950	0.121	0.121	0.000	0.000	0.000	0.000
265	A	261	ARG	1	0.925	1.003	40.386	7.296	7.296	0.000	0.000	0.000	0.000
266	A	262	GLY	0	0.056	0.042	41.044	-0.113	-0.113	0.000	0.000	0.000	0.000
267	A	263	LYS	1	0.930	0.965	41.208	6.924	6.924	0.000	0.000	0.000	0.000
268	A	264	VAL	0	-0.026	-0.020	42.872	0.001	0.001	0.000	0.000	0.000	0.000
269	A	265	GLY	0	0.095	0.032	46.007	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	266	ILE	0	0.016	0.029	42.960	0.132	0.132	0.000	0.000	0.000	0.000
271	A	267	ASN	0	0.048	0.002	46.926	0.037	0.037	0.000	0.000	0.000	0.000
272	A	268	GLU	-1	-0.990	-0.999	50.326	-5.804	-5.804	0.000	0.000	0.000	0.000
273	A	269	LEU	0	0.004	0.000	46.495	0.133	0.133	0.000	0.000	0.000	0.000
274	A	270	LEU	0	-0.005	-0.005	47.523	0.067	0.067	0.000	0.000	0.000	0.000
275	A	271	ARG	1	0.931	0.979	51.633	5.758	5.758	0.000	0.000	0.000	0.000
276	A	272	THR	0	-0.101	-0.028	54.295	0.124	0.124	0.000	0.000	0.000	0.000
277	A	273	ILE	0	0.021	0.017	53.224	-0.075	-0.075	0.000	0.000	0.000	0.000
278	A	274	ASP	-1	-0.952	-0.977	56.075	-5.294	-5.294	0.000	0.000	0.000	0.000

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