FMO DATABASE

FMODB ID: N98GQ

Calculation Name: 3HZR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HZR

Chain ID: A

ChEMBL ID:

UniProt ID: C4LUB5

Base Structure: X-ray

Registration Date: 2023-06-22

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	374
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6491602.844282
FMO2-HF: Nuclear repulsion	6343548.433925
FMO2-HF: Total energy	-148054.410356
FMO2-MP2: Total energy	-148491.142174

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:8:PRO)

Summations of interaction energy for fragment #1(A:8:PRO)

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.
-4.505	-0.461	0.299	-1.725	-2.62	-0.006

Interaction energy analysis for fragmet #1(A:8:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.018

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	10	GLN	0	0.030	0.018	2.841	-3.781	-0.556	0.146	-1.500	-1.872	-0.005
4	A	11	LEU	0	0.061	0.046	5.429	0.324	0.324	0.000	0.000	0.000	0.000
5	A	12	LEU	0	0.024	0.023	8.180	-0.020	-0.020	0.000	0.000	0.000	0.000
6	A	13	GLN	0	-0.091	-0.052	7.783	-0.039	-0.039	0.000	0.000	0.000	0.000
7	A	14	SER	0	0.044	0.012	6.811	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	15	PHE	0	-0.015	-0.018	7.948	0.019	0.019	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.040	-0.004	9.685	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	17	THR	0	0.004	-0.001	12.628	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.867	0.910	16.285	0.027	0.027	0.000	0.000	0.000	0.000
12	A	19	THR	0	-0.001	-0.014	18.361	0.006	0.006	0.000	0.000	0.000	0.000
13	A	20	THR	0	0.018	-0.001	14.173	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	21	ASP	-1	-0.828	-0.897	13.102	0.003	0.003	0.000	0.000	0.000	0.000
15	A	22	TYR	0	0.046	0.011	13.043	0.014	0.014	0.000	0.000	0.000	0.000
16	A	23	ASN	0	0.042	0.029	12.756	0.040	0.040	0.000	0.000	0.000	0.000
17	A	24	GLN	0	0.002	-0.021	10.250	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	25	LEU	0	-0.049	-0.007	7.333	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.008	-0.022	8.407	0.072	0.072	0.000	0.000	0.000	0.000
20	A	27	ASN	0	-0.022	-0.012	9.916	0.070	0.070	0.000	0.000	0.000	0.000
21	A	28	SER	0	-0.047	-0.036	4.651	-0.068	-0.013	-0.001	-0.003	-0.051	0.000
22	A	29	VAL	0	-0.063	-0.031	4.368	-0.102	0.092	-0.001	-0.015	-0.179	0.000
23	A	30	GLY	0	-0.014	0.019	6.368	0.174	0.174	0.000	0.000	0.000	0.000
24	A	31	ILE	0	-0.057	-0.040	8.536	0.049	0.049	0.000	0.000	0.000	0.000
25	A	32	ASN	0	-0.010	-0.001	11.857	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.005	-0.006	15.156	0.012	0.012	0.000	0.000	0.000	0.000
27	A	34	ILE	0	-0.054	-0.032	17.394	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	35	THR	0	0.016	0.007	20.727	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	36	PRO	0	0.065	0.001	22.940	0.001	0.001	0.000	0.000	0.000	0.000
30	A	37	GLN	0	-0.003	-0.005	26.492	0.002	0.002	0.000	0.000	0.000	0.000
31	A	38	GLN	0	0.063	0.042	20.855	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	39	ILE	0	0.003	0.002	24.974	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	40	GLN	0	0.001	0.001	27.884	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.768	0.870	27.511	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	42	ILE	0	0.008	0.003	26.076	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.898	-0.945	30.558	0.043	0.043	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.882	0.927	33.112	-0.051	-0.051	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.030	-0.013	31.330	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.082	-0.029	33.607	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	47	GLY	0	-0.005	0.008	35.461	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.798	0.877	36.856	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	49	ALA	0	0.037	0.020	36.196	0.002	0.002	0.000	0.000	0.000	0.000
43	A	50	PRO	0	-0.015	-0.001	31.219	0.002	0.002	0.000	0.000	0.000	0.000
44	A	51	HIS	0	-0.016	-0.004	29.558	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	52	HIS	0	0.042	0.010	29.318	0.002	0.002	0.000	0.000	0.000	0.000
46	A	53	TYR	0	-0.038	-0.032	25.655	0.002	0.002	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.003	0.009	24.390	0.006	0.006	0.000	0.000	0.000	0.000
48	A	55	SER	0	0.026	0.007	25.815	0.000	0.000	0.000	0.000	0.000	0.000
49	A	56	ARG	1	0.722	0.839	27.032	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	57	GLY	0	0.004	0.023	23.056	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	58	VAL	0	-0.057	-0.013	21.794	0.003	0.003	0.000	0.000	0.000	0.000
52	A	59	PHE	0	-0.002	-0.016	20.333	0.008	0.008	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.008	0.005	16.010	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.015	0.018	14.702	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.771	-0.878	16.158	0.176	0.176	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.875	0.948	11.841	-0.520	-0.520	0.000	0.000	0.000	0.000
57	A	64	SER	0	0.001	-0.026	16.144	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	65	LEU	0	0.001	0.000	19.291	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	66	ASP	-1	-0.820	-0.905	21.952	0.103	0.103	0.000	0.000	0.000	0.000
60	A	67	LYS	1	0.931	0.961	18.740	-0.198	-0.198	0.000	0.000	0.000	0.000
61	A	68	PHE	0	0.000	-0.008	23.785	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	69	LEU	0	-0.011	-0.005	25.496	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.805	-0.891	26.967	0.084	0.084	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.846	-0.915	27.528	0.097	0.097	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.011	0.016	29.463	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.823	-0.908	31.688	0.058	0.058	0.000	0.000	0.000	0.000
67	A	74	ALA	0	-0.044	-0.011	32.928	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.792	0.884	34.721	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	76	LYS	1	0.903	0.970	30.009	-0.085	-0.085	0.000	0.000	0.000	0.000
70	A	77	PRO	0	-0.033	-0.012	32.472	0.002	0.002	0.000	0.000	0.000	0.000
71	A	78	THR	0	-0.008	-0.017	28.096	0.005	0.005	0.000	0.000	0.000	0.000
72	A	79	PHE	0	-0.056	-0.033	26.421	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	80	ILE	0	0.032	0.033	26.100	0.010	0.010	0.000	0.000	0.000	0.000
74	A	81	PHE	0	0.005	-0.014	22.287	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	82	ILE	0	0.003	-0.005	23.258	0.007	0.007	0.000	0.000	0.000	0.000
76	A	83	GLN	0	-0.048	-0.026	19.668	0.007	0.007	0.000	0.000	0.000	0.000
77	A	84	LYS	1	0.799	0.880	23.069	-0.088	-0.088	0.000	0.000	0.000	0.000
78	A	85	TYR	0	0.031	-0.003	22.985	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	86	PRO	0	-0.011	0.013	25.089	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	87	GLN	0	0.049	-0.010	24.491	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	88	LYS	1	0.845	0.913	29.357	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.844	-0.912	30.102	0.022	0.022	0.000	0.000	0.000	0.000
83	A	90	VAL	0	0.008	0.001	29.396	0.004	0.004	0.000	0.000	0.000	0.000
84	A	91	ALA	0	0.047	0.022	26.100	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	92	LEU	0	0.035	0.002	27.766	0.004	0.004	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.907	-0.961	20.937	0.078	0.078	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.851	-0.905	24.892	0.087	0.087	0.000	0.000	0.000	0.000
88	A	95	TYR	0	0.031	0.000	26.215	0.003	0.003	0.000	0.000	0.000	0.000
89	A	96	ILE	0	0.001	0.017	22.909	0.000	0.000	0.000	0.000	0.000	0.000
90	A	97	THR	0	0.044	0.008	21.814	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.023	0.003	24.934	0.000	0.000	0.000	0.000	0.000	0.000
92	A	99	GLU	-1	-0.723	-0.826	28.546	0.054	0.054	0.000	0.000	0.000	0.000
93	A	100	PHE	0	0.010	-0.001	24.083	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	101	ALA	0	0.043	0.024	27.334	0.001	0.001	0.000	0.000	0.000	0.000
95	A	102	ARG	1	0.793	0.881	28.687	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	103	TYR	0	0.009	-0.004	29.309	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	104	LEU	0	0.021	0.005	25.954	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	105	GLN	0	-0.014	-0.009	30.620	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.925	-0.948	33.083	0.047	0.047	0.000	0.000	0.000	0.000
100	A	107	ALA	0	-0.025	0.004	32.584	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	108	PHE	0	0.018	-0.014	28.702	0.000	0.000	0.000	0.000	0.000	0.000
102	A	109	ASN	0	-0.010	0.020	34.417	0.000	0.000	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.003	0.001	30.085	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	111	GLN	0	0.008	-0.006	32.591	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	112	VAL	0	0.011	0.016	29.558	0.006	0.006	0.000	0.000	0.000	0.000
106	A	113	ILE	0	-0.035	-0.007	28.811	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	114	ILE	0	-0.023	-0.023	27.558	0.007	0.007	0.000	0.000	0.000	0.000
108	A	115	GLN	0	-0.006	0.001	24.334	0.005	0.005	0.000	0.000	0.000	0.000
109	A	116	ILE	0	-0.021	-0.018	26.796	0.002	0.002	0.000	0.000	0.000	0.000
110	A	117	LEU	0	0.003	-0.001	22.485	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	118	ASP	-1	-0.783	-0.898	26.937	0.055	0.055	0.000	0.000	0.000	0.000
112	A	119	ASP	-1	-0.831	-0.933	27.619	0.072	0.072	0.000	0.000	0.000	0.000
113	A	120	ILE	0	0.031	0.007	22.405	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.787	0.900	25.425	-0.052	-0.052	0.000	0.000	0.000	0.000
115	A	122	VAL	0	-0.067	-0.034	27.178	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	123	LEU	0	-0.021	0.003	25.677	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	124	ASN	0	-0.027	-0.008	21.939	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	125	ARG	1	0.888	0.938	24.569	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.746	-0.832	24.304	0.042	0.042	0.000	0.000	0.000	0.000
120	A	127	ALA	0	-0.039	-0.018	28.857	0.000	0.000	0.000	0.000	0.000	0.000
121	A	128	THR	0	0.030	0.009	32.060	0.001	0.001	0.000	0.000	0.000	0.000
122	A	129	ILE	0	0.085	0.031	34.359	0.002	0.002	0.000	0.000	0.000	0.000
123	A	130	ASN	0	-0.021	-0.012	35.521	0.002	0.002	0.000	0.000	0.000	0.000
124	A	131	GLU	-1	-0.814	-0.890	34.919	0.025	0.025	0.000	0.000	0.000	0.000
125	A	132	ALA	0	0.055	0.022	31.986	0.001	0.001	0.000	0.000	0.000	0.000
126	A	133	SER	0	0.029	0.029	33.539	0.002	0.002	0.000	0.000	0.000	0.000
127	A	134	LYS	1	0.933	0.965	36.170	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	135	MET	0	-0.003	0.026	30.745	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	136	SER	0	0.051	0.021	32.468	0.004	0.004	0.000	0.000	0.000	0.000
130	A	137	ASN	0	-0.081	-0.056	33.615	0.001	0.001	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.853	-0.917	36.109	0.033	0.033	0.000	0.000	0.000	0.000
132	A	139	LEU	0	-0.006	-0.010	29.062	0.000	0.000	0.000	0.000	0.000	0.000
133	A	140	MET	0	0.022	0.006	33.380	0.001	0.001	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.845	0.922	35.111	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	142	TYR	0	0.019	-0.007	33.230	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	143	ILE	0	0.012	0.012	30.314	0.000	0.000	0.000	0.000	0.000	0.000
137	A	144	LEU	0	0.013	-0.007	33.500	0.000	0.000	0.000	0.000	0.000	0.000
138	A	145	ALA	0	0.009	0.028	36.501	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	146	PHE	0	-0.027	-0.026	31.399	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	147	GLY	0	-0.048	-0.009	35.802	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	PHE	0	-0.005	-0.005	30.933	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	ASN	0	0.034	0.014	36.848	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	150	GLU	-1	-0.807	-0.886	37.959	0.044	0.044	0.000	0.000	0.000	0.000
144	A	151	ASP	-1	-0.871	-0.932	39.537	0.043	0.043	0.000	0.000	0.000	0.000
145	A	152	LYS	1	0.769	0.886	36.226	-0.056	-0.056	0.000	0.000	0.000	0.000
146	A	153	THR	0	0.052	0.013	33.244	0.006	0.006	0.000	0.000	0.000	0.000
147	A	154	PHE	0	-0.007	0.020	32.692	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	155	ILE	0	0.017	0.016	31.854	0.006	0.006	0.000	0.000	0.000	0.000
149	A	156	TYR	0	-0.036	-0.011	27.382	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	157	THR	0	-0.016	-0.031	31.246	0.002	0.002	0.000	0.000	0.000	0.000
151	A	158	ASP	-1	-0.715	-0.863	27.241	0.091	0.091	0.000	0.000	0.000	0.000
152	A	159	TYR	0	-0.025	-0.019	30.654	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	160	GLN	0	-0.076	-0.029	33.608	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	161	TYR	0	-0.041	-0.056	31.217	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	162	PHE	0	0.073	0.049	28.243	0.001	0.001	0.000	0.000	0.000	0.000
156	A	163	GLY	0	0.032	0.008	32.354	0.002	0.002	0.000	0.000	0.000	0.000
157	A	164	LYS	1	0.831	0.917	34.405	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	165	MET	0	0.027	0.022	27.841	0.003	0.003	0.000	0.000	0.000	0.000
159	A	166	TYR	0	-0.011	0.016	28.442	0.002	0.002	0.000	0.000	0.000	0.000
160	A	167	ARG	1	0.991	0.989	29.275	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	168	THR	0	0.013	0.012	27.212	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	169	ILE	0	0.026	0.018	24.783	0.011	0.011	0.000	0.000	0.000	0.000
163	A	170	SER	0	-0.042	-0.022	24.618	0.006	0.006	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.032	-0.031	25.059	0.000	0.000	0.000	0.000	0.000	0.000
165	A	172	VAL	0	0.021	0.005	19.804	0.006	0.006	0.000	0.000	0.000	0.000
166	A	173	GLU	-1	-0.908	-0.961	20.404	0.098	0.098	0.000	0.000	0.000	0.000
167	A	174	LYS	1	0.882	0.940	21.134	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	175	ALA	0	-0.012	0.004	19.169	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	176	THR	0	-0.042	-0.005	15.790	0.034	0.034	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.015	0.020	14.699	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	178	TYR	0	0.057	0.004	14.993	0.030	0.030	0.000	0.000	0.000	0.000
172	A	179	ASN	0	0.000	-0.017	12.435	0.043	0.043	0.000	0.000	0.000	0.000
173	A	180	VAL	0	0.004	0.012	10.093	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	181	VAL	0	0.003	-0.004	10.187	0.110	0.110	0.000	0.000	0.000	0.000
175	A	182	GLN	0	-0.041	-0.041	12.132	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	183	PRO	0	-0.005	0.030	7.801	-0.047	-0.047	0.000	0.000	0.000	0.000
177	A	184	PHE	0	-0.006	0.006	8.626	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	185	PHE	0	0.013	0.002	10.049	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	186	ASN	0	-0.026	-0.021	10.833	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	187	PHE	0	-0.011	0.003	14.075	0.001	0.001	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.838	-0.935	16.632	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	189	TYR	0	-0.101	-0.031	19.009	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	190	SER	0	0.014	0.011	21.608	0.004	0.004	0.000	0.000	0.000	0.000
184	A	191	ASP	-1	-0.844	-0.948	20.281	0.024	0.024	0.000	0.000	0.000	0.000
185	A	192	ASN	0	-0.084	-0.036	23.042	0.004	0.004	0.000	0.000	0.000	0.000
186	A	193	ILE	0	0.087	0.015	23.999	0.005	0.005	0.000	0.000	0.000	0.000
187	A	194	GLY	0	0.014	0.016	24.076	0.007	0.007	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.877	0.932	20.115	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	196	LEU	0	-0.020	0.005	19.292	0.013	0.013	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.034	0.019	19.580	0.015	0.015	0.000	0.000	0.000	0.000
191	A	198	SER	0	-0.025	-0.029	20.596	0.009	0.009	0.000	0.000	0.000	0.000
192	A	199	PRO	0	0.006	0.008	16.750	0.009	0.009	0.000	0.000	0.000	0.000
193	A	200	SER	0	0.069	0.032	18.921	0.025	0.025	0.000	0.000	0.000	0.000
194	A	201	ILE	0	-0.025	0.008	21.242	0.004	0.004	0.000	0.000	0.000	0.000
195	A	202	MET	0	-0.055	-0.014	18.878	0.003	0.003	0.000	0.000	0.000	0.000
196	A	203	THR	0	0.064	0.024	16.811	0.006	0.006	0.000	0.000	0.000	0.000
197	A	204	ALA	0	0.017	0.008	19.999	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	205	SER	0	-0.021	-0.018	23.338	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	206	MET	0	-0.029	0.013	18.137	0.003	0.003	0.000	0.000	0.000	0.000
200	A	207	PHE	0	0.024	0.004	19.308	0.004	0.004	0.000	0.000	0.000	0.000
201	A	208	SER	0	0.026	0.020	25.061	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	209	GLN	0	0.003	-0.001	27.060	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	210	SER	0	-0.021	-0.009	26.463	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	211	TYR	0	-0.023	-0.010	27.412	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	212	SER	0	0.028	0.016	32.290	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	213	HIS	1	0.849	0.939	34.978	-0.057	-0.057	0.000	0.000	0.000	0.000
207	A	214	PHE	0	0.004	-0.013	34.124	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	215	PHE	0	-0.019	0.002	30.917	0.000	0.000	0.000	0.000	0.000	0.000
209	A	216	SER	0	0.022	0.009	34.907	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	217	SER	0	-0.018	0.001	33.470	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	218	PRO	0	-0.013	-0.017	28.347	0.002	0.002	0.000	0.000	0.000	0.000
212	A	219	ALA	0	0.008	0.006	28.911	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	220	ARG	1	0.903	0.937	22.646	-0.129	-0.129	0.000	0.000	0.000	0.000
214	A	221	CYS	0	-0.002	0.012	23.026	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	222	LEU	0	-0.001	0.011	21.871	0.014	0.014	0.000	0.000	0.000	0.000
216	A	223	VAL	0	0.004	-0.007	19.348	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	224	LEU	0	-0.023	-0.008	20.553	0.003	0.003	0.000	0.000	0.000	0.000
218	A	225	ASP	-1	-0.766	-0.873	16.156	0.234	0.234	0.000	0.000	0.000	0.000
219	A	226	SER	0	0.007	0.020	16.277	0.002	0.002	0.000	0.000	0.000	0.000
220	A	227	ILE	0	0.013	-0.003	11.509	0.035	0.035	0.000	0.000	0.000	0.000
221	A	228	LYS	1	0.920	0.959	11.319	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	229	ASN	0	0.012	-0.007	10.991	0.009	0.009	0.000	0.000	0.000	0.000
223	A	230	VAL	0	-0.024	-0.007	8.674	0.060	0.060	0.000	0.000	0.000	0.000
224	A	231	GLN	0	0.030	-0.004	2.775	-0.593	-0.023	0.155	-0.207	-0.518	-0.001
225	A	232	PHE	0	0.045	0.030	7.932	0.040	0.040	0.000	0.000	0.000	0.000
226	A	233	HIS	0	0.029	-0.016	11.283	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	234	SER	0	-0.078	-0.044	8.133	-0.185	-0.185	0.000	0.000	0.000	0.000
228	A	235	ILE	0	0.028	0.034	9.227	-0.049	-0.049	0.000	0.000	0.000	0.000
229	A	236	ILE	0	0.012	-0.003	11.489	-0.101	-0.101	0.000	0.000	0.000	0.000
230	A	237	ASP	-1	-0.842	-0.897	12.905	0.350	0.350	0.000	0.000	0.000	0.000
231	A	238	GLN	0	0.013	-0.006	9.117	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	239	ILE	0	0.024	0.037	14.109	-0.057	-0.057	0.000	0.000	0.000	0.000
233	A	240	ALA	0	-0.003	-0.006	16.963	-0.036	-0.036	0.000	0.000	0.000	0.000
234	A	241	THR	0	-0.025	-0.009	16.265	-0.030	-0.030	0.000	0.000	0.000	0.000
235	A	242	THR	0	-0.060	-0.035	16.950	-0.032	-0.032	0.000	0.000	0.000	0.000
236	A	243	LEU	0	-0.027	-0.009	19.491	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	244	ASN	0	-0.088	-0.033	21.989	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	245	PHE	0	-0.047	-0.013	22.154	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	246	ILE	0	-0.023	-0.025	22.233	0.006	0.006	0.000	0.000	0.000	0.000
240	A	247	GLN	0	-0.046	-0.041	15.617	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	248	PRO	0	0.003	0.014	17.712	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	249	THR	0	-0.081	-0.025	17.975	0.021	0.021	0.000	0.000	0.000	0.000
243	A	250	VAL	0	0.029	0.010	16.149	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	251	LEU	0	-0.016	0.000	17.819	0.001	0.001	0.000	0.000	0.000	0.000
245	A	252	PHE	0	0.046	0.001	13.666	0.005	0.005	0.000	0.000	0.000	0.000
246	A	253	HIS	0	-0.039	-0.025	16.967	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	254	LYS	1	0.930	0.968	17.017	-0.038	-0.038	0.000	0.000	0.000	0.000
248	A	255	MET	0	-0.003	0.004	15.683	0.008	0.008	0.000	0.000	0.000	0.000
249	A	256	VAL	0	0.005	-0.004	18.425	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	257	PRO	0	-0.050	-0.007	21.756	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	258	LEU	0	0.057	0.027	21.873	0.000	0.000	0.000	0.000	0.000	0.000
252	A	259	LEU	0	-0.011	-0.022	24.616	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	260	SER	0	0.001	0.002	24.826	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.051	0.038	24.469	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	262	VAL	0	-0.035	-0.013	21.514	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	263	THR	0	-0.030	-0.031	18.648	0.005	0.005	0.000	0.000	0.000	0.000
257	A	264	LYS	1	0.873	0.949	18.378	0.008	0.008	0.000	0.000	0.000	0.000
258	A	265	PHE	0	-0.004	-0.012	15.111	0.011	0.011	0.000	0.000	0.000	0.000
259	A	266	ASP	-1	-0.896	-0.936	17.991	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	267	ILE	0	-0.006	-0.010	20.296	0.010	0.010	0.000	0.000	0.000	0.000
261	A	268	PRO	0	-0.035	-0.020	21.662	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	269	SER	0	0.040	0.010	24.837	0.000	0.000	0.000	0.000	0.000	0.000
263	A	270	ASP	-1	-0.887	-0.948	28.227	0.016	0.016	0.000	0.000	0.000	0.000
264	A	271	HIS	0	-0.015	-0.013	29.563	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	272	ASN	0	-0.040	0.019	25.538	0.000	0.000	0.000	0.000	0.000	0.000
266	A	273	SER	0	0.016	-0.005	26.619	0.002	0.002	0.000	0.000	0.000	0.000
267	A	274	ILE	0	0.026	0.005	28.723	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	275	LEU	0	-0.021	-0.004	30.111	0.004	0.004	0.000	0.000	0.000	0.000
269	A	276	LEU	0	-0.032	-0.019	30.308	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	277	SER	0	-0.024	-0.009	33.603	0.000	0.000	0.000	0.000	0.000	0.000
271	A	278	ASP	-1	-0.807	-0.876	34.753	0.021	0.021	0.000	0.000	0.000	0.000
272	A	279	ASN	0	-0.049	-0.053	37.514	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	280	ALA	0	0.105	0.052	39.561	0.000	0.000	0.000	0.000	0.000	0.000
274	A	281	LYS	1	0.987	0.982	40.816	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	282	GLN	0	0.041	0.022	37.967	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	283	VAL	0	0.075	0.047	35.464	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	284	GLU	-1	-0.832	-0.906	36.631	0.011	0.011	0.000	0.000	0.000	0.000
278	A	285	ARG	1	0.911	0.963	37.557	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	286	LYS	1	0.756	0.859	32.696	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	287	ILE	0	0.057	0.030	32.647	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	288	ASN	0	0.036	0.014	35.036	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.853	0.909	37.366	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	290	LEU	0	-0.003	0.001	32.259	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	291	ALA	0	-0.024	0.020	30.898	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	292	PHE	0	-0.009	0.000	28.158	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	293	SER	0	-0.001	-0.003	30.332	0.003	0.003	0.000	0.000	0.000	0.000
287	A	294	GLY	0	0.004	-0.010	30.265	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	295	GLY	0	-0.023	-0.017	30.913	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	296	ARG	1	0.831	0.930	31.421	0.008	0.008	0.000	0.000	0.000	0.000
290	A	297	ASN	0	-0.006	-0.002	35.972	0.000	0.000	0.000	0.000	0.000	0.000
291	A	298	THR	0	-0.017	-0.037	38.514	0.002	0.002	0.000	0.000	0.000	0.000
292	A	299	THR	0	0.043	0.005	40.554	0.000	0.000	0.000	0.000	0.000	0.000
293	A	300	GLU	-1	-0.856	-0.918	42.407	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	301	GLU	-1	-0.828	-0.890	37.314	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	302	HIS	0	-0.026	-0.020	36.067	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	303	LYS	1	0.851	0.936	38.762	0.000	0.000	0.000	0.000	0.000	0.000
297	A	304	LYS	1	0.778	0.872	40.627	0.006	0.006	0.000	0.000	0.000	0.000
298	A	305	LEU	0	0.042	0.009	34.563	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	306	GLY	0	0.006	0.026	35.064	0.000	0.000	0.000	0.000	0.000	0.000
300	A	307	GLY	0	0.014	0.010	33.759	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	308	GLN	0	-0.017	-0.004	28.295	0.000	0.000	0.000	0.000	0.000	0.000
302	A	309	CYS	0	0.044	0.004	28.602	0.000	0.000	0.000	0.000	0.000	0.000
303	A	310	ASP	-1	-0.859	-0.890	23.934	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	311	ILE	0	0.045	0.015	23.828	0.001	0.001	0.000	0.000	0.000	0.000
305	A	312	ASP	-1	-0.764	-0.822	25.779	0.007	0.007	0.000	0.000	0.000	0.000
306	A	313	VAL	0	0.021	0.012	25.858	0.003	0.003	0.000	0.000	0.000	0.000
307	A	314	SER	0	-0.018	-0.036	27.865	0.004	0.004	0.000	0.000	0.000	0.000
308	A	315	PHE	0	0.027	0.013	28.099	0.002	0.002	0.000	0.000	0.000	0.000
309	A	316	GLN	0	-0.029	-0.015	24.150	0.010	0.010	0.000	0.000	0.000	0.000
310	A	317	LEU	0	0.005	-0.001	26.872	0.005	0.005	0.000	0.000	0.000	0.000
311	A	318	LEU	0	0.005	0.014	28.592	0.003	0.003	0.000	0.000	0.000	0.000
312	A	319	ASN	0	-0.009	-0.028	26.342	0.002	0.002	0.000	0.000	0.000	0.000
313	A	320	ILE	0	-0.024	0.004	23.722	0.004	0.004	0.000	0.000	0.000	0.000
314	A	321	PHE	0	0.004	-0.019	26.978	0.004	0.004	0.000	0.000	0.000	0.000
315	A	322	SER	0	0.001	0.028	30.446	0.000	0.000	0.000	0.000	0.000	0.000
316	A	323	SER	0	0.037	0.029	32.746	0.003	0.003	0.000	0.000	0.000	0.000
317	A	324	ASP	-1	-0.824	-0.920	35.180	0.026	0.026	0.000	0.000	0.000	0.000
318	A	325	ASN	0	0.055	0.012	32.187	0.000	0.000	0.000	0.000	0.000	0.000
319	A	326	ALA	0	-0.016	0.004	34.959	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	327	GLN	0	0.045	0.007	36.656	0.000	0.000	0.000	0.000	0.000	0.000
321	A	328	VAL	0	-0.004	0.008	31.333	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	329	LYS	1	0.823	0.903	33.482	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	330	ASP	-1	-0.822	-0.880	34.934	0.011	0.011	0.000	0.000	0.000	0.000
324	A	331	VAL	0	0.023	0.007	34.439	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	332	GLU	-1	-0.884	-0.932	30.794	0.014	0.014	0.000	0.000	0.000	0.000
326	A	333	GLU	-1	-0.808	-0.874	33.549	0.009	0.009	0.000	0.000	0.000	0.000
327	A	334	LYS	1	0.858	0.896	36.175	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	335	TYR	0	-0.081	-0.073	32.312	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	336	SER	0	-0.017	-0.016	32.748	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	337	LYS	1	0.831	0.906	34.525	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	338	GLY	0	0.039	0.016	37.450	0.000	0.000	0.000	0.000	0.000	0.000
332	A	339	GLU	-1	-0.970	-0.982	39.293	0.003	0.003	0.000	0.000	0.000	0.000
333	A	340	LEU	0	0.017	0.018	38.797	0.001	0.001	0.000	0.000	0.000	0.000
334	A	341	LEU	0	0.046	0.034	38.769	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	342	SER	0	0.082	0.022	35.912	0.001	0.001	0.000	0.000	0.000	0.000
336	A	343	GLY	0	-0.016	0.002	37.701	0.001	0.001	0.000	0.000	0.000	0.000
337	A	344	GLU	-1	-0.856	-0.932	40.351	0.007	0.007	0.000	0.000	0.000	0.000
338	A	345	LEU	0	0.042	0.027	33.287	0.001	0.001	0.000	0.000	0.000	0.000
339	A	346	LYS	1	0.820	0.892	34.487	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	347	LYS	1	0.839	0.933	37.532	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	348	ILE	0	0.012	0.001	38.055	0.001	0.001	0.000	0.000	0.000	0.000
342	A	349	VAL	0	0.007	0.008	33.401	0.002	0.002	0.000	0.000	0.000	0.000
343	A	350	SER	0	-0.029	-0.026	36.493	0.002	0.002	0.000	0.000	0.000	0.000
344	A	351	ALA	0	-0.059	-0.023	38.338	0.001	0.001	0.000	0.000	0.000	0.000
345	A	352	SER	0	0.050	0.034	36.254	0.002	0.002	0.000	0.000	0.000	0.000
346	A	353	MET	0	0.012	-0.011	31.992	0.002	0.002	0.000	0.000	0.000	0.000
347	A	354	LYS	1	0.813	0.906	36.291	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	355	ASP	-1	-0.883	-0.938	39.703	0.021	0.021	0.000	0.000	0.000	0.000
349	A	356	PHE	0	-0.020	-0.003	31.520	0.001	0.001	0.000	0.000	0.000	0.000
350	A	357	ILE	0	-0.006	-0.010	33.710	0.002	0.002	0.000	0.000	0.000	0.000
351	A	358	VAL	0	-0.028	-0.011	37.533	0.000	0.000	0.000	0.000	0.000	0.000
352	A	359	ALA	0	0.006	0.008	39.137	0.000	0.000	0.000	0.000	0.000	0.000
353	A	360	TYR	0	-0.034	-0.024	34.254	0.001	0.001	0.000	0.000	0.000	0.000
354	A	361	ASP	-1	-0.913	-0.963	38.226	0.027	0.027	0.000	0.000	0.000	0.000
355	A	362	ALA	0	-0.034	-0.017	40.449	0.000	0.000	0.000	0.000	0.000	0.000
356	A	363	LYS	1	0.859	0.936	38.108	-0.041	-0.041	0.000	0.000	0.000	0.000
357	A	364	LYS	1	0.940	0.976	37.258	-0.034	-0.034	0.000	0.000	0.000	0.000
358	A	365	LYS	1	0.945	0.986	40.466	-0.022	-0.022	0.000	0.000	0.000	0.000
359	A	366	PRO	0	-0.009	-0.006	43.523	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	367	ILE	0	-0.017	0.018	39.684	0.000	0.000	0.000	0.000	0.000	0.000
361	A	368	THR	0	-0.008	-0.004	42.483	0.000	0.000	0.000	0.000	0.000	0.000
362	A	369	THR	0	0.002	-0.031	43.934	0.002	0.002	0.000	0.000	0.000	0.000
363	A	370	ALA	0	-0.014	-0.002	44.993	0.001	0.001	0.000	0.000	0.000	0.000
364	A	371	TYR	0	-0.002	-0.017	41.490	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	372	LEU	0	0.037	0.019	38.561	0.001	0.001	0.000	0.000	0.000	0.000
366	A	373	LYS	1	0.936	0.952	42.130	-0.026	-0.026	0.000	0.000	0.000	0.000
367	A	374	ALA	0	0.017	0.019	44.563	0.000	0.000	0.000	0.000	0.000	0.000
368	A	375	TYR	0	-0.002	-0.019	36.625	0.001	0.001	0.000	0.000	0.000	0.000
369	A	376	ILE	0	0.006	-0.005	39.373	0.002	0.002	0.000	0.000	0.000	0.000
370	A	377	SER	0	-0.046	-0.029	41.558	0.001	0.001	0.000	0.000	0.000	0.000
371	A	378	LYS	1	0.864	0.925	42.799	-0.041	-0.041	0.000	0.000	0.000	0.000
372	A	379	THR	0	-0.015	-0.004	38.224	0.002	0.002	0.000	0.000	0.000	0.000
373	A	380	LYS	1	0.859	0.954	39.393	-0.043	-0.043	0.000	0.000	0.000	0.000
374	A	381	PHE	0	-0.022	-0.002	36.457	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:PRO)