FMO DATABASE

FMODB ID: 857VY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6488536.147303
FMO2-HF: Nuclear repulsion	6340484.131743
FMO2-HF: Total energy	-148052.015559
FMO2-MP2: Total energy	-148488.826379

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.
-6.068	-1.33	0.629	-2.246	-3.122	-0.014

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 : -0.028 / q_NPA : -0.019

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	0.029	0.005	2.724	-5.106	-1.285	0.599	-2.044	-2.376	-0.014
4	A	11	LEU	0	0.089	0.055	5.342	0.298	0.318	-0.001	-0.003	-0.016	0.000
5	A	12	LEU	0	0.025	0.022	8.028	-0.060	-0.060	0.000	0.000	0.000	0.000
6	A	13	GLN	0	-0.110	-0.060	7.568	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	14	SER	0	0.027	0.009	6.800	-0.127	-0.127	0.000	0.000	0.000	0.000
8	A	15	PHE	0	-0.016	-0.022	7.850	0.074	0.074	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.029	0.008	9.561	0.000	0.000	0.000	0.000	0.000	0.000
10	A	17	THR	0	0.008	-0.003	12.516	0.000	0.000	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.862	0.913	16.251	0.054	0.054	0.000	0.000	0.000	0.000
12	A	19	THR	0	-0.010	-0.019	18.221	0.007	0.007	0.000	0.000	0.000	0.000
13	A	20	THR	0	0.014	-0.007	13.725	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	21	ASP	-1	-0.834	-0.901	12.984	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	22	TYR	0	0.039	0.009	12.749	0.018	0.018	0.000	0.000	0.000	0.000
16	A	23	ASN	0	0.068	0.035	12.452	0.022	0.022	0.000	0.000	0.000	0.000
17	A	24	GLN	0	0.021	-0.002	10.271	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	25	LEU	0	-0.071	-0.005	7.625	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	26	ILE	0	0.013	-0.012	8.158	0.019	0.019	0.000	0.000	0.000	0.000
20	A	27	ASN	0	-0.035	-0.022	9.962	0.058	0.058	0.000	0.000	0.000	0.000
21	A	28	SER	0	-0.056	-0.048	4.709	-0.034	0.023	-0.001	-0.003	-0.053	0.000
22	A	29	VAL	0	-0.050	-0.022	4.357	-0.283	-0.068	-0.001	-0.016	-0.199	0.000
23	A	30	GLY	0	-0.019	0.015	6.019	0.202	0.202	0.000	0.000	0.000	0.000
24	A	31	ILE	0	-0.057	-0.040	8.452	0.066	0.066	0.000	0.000	0.000	0.000
25	A	32	ASN	0	0.014	0.019	11.598	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.022	0.003	14.970	0.007	0.007	0.000	0.000	0.000	0.000
27	A	34	ILE	0	-0.044	-0.031	17.138	0.002	0.002	0.000	0.000	0.000	0.000
28	A	35	THR	0	0.018	0.016	20.412	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	36	PRO	0	0.065	0.001	22.745	0.002	0.002	0.000	0.000	0.000	0.000
30	A	37	GLN	0	0.011	0.003	26.269	0.003	0.003	0.000	0.000	0.000	0.000
31	A	38	GLN	0	0.036	0.034	20.491	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	39	ILE	0	0.004	0.004	24.842	0.000	0.000	0.000	0.000	0.000	0.000
33	A	40	GLN	0	0.009	0.003	27.530	0.000	0.000	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.831	0.915	27.029	-0.062	-0.062	0.000	0.000	0.000	0.000
35	A	42	ILE	0	0.010	0.004	25.782	0.000	0.000	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.908	-0.946	30.141	0.025	0.025	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.885	0.928	33.221	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.043	-0.023	31.014	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.083	-0.026	33.109	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	47	GLY	0	0.003	0.010	34.975	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.791	0.873	36.545	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	49	ALA	0	0.035	0.016	35.821	0.001	0.001	0.000	0.000	0.000	0.000
43	A	50	PRO	0	-0.006	0.002	30.903	0.002	0.002	0.000	0.000	0.000	0.000
44	A	51	HIS	0	-0.010	-0.002	29.409	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	52	HIS	0	0.073	0.027	29.793	0.002	0.002	0.000	0.000	0.000	0.000
46	A	53	TYR	0	-0.022	-0.023	25.791	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.006	0.011	24.191	0.002	0.002	0.000	0.000	0.000	0.000
48	A	55	SER	0	0.030	0.008	25.766	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	56	ARG	1	0.771	0.889	26.924	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	57	GLY	0	0.002	0.022	22.945	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	58	VAL	0	-0.055	-0.005	21.731	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	59	PHE	0	0.002	-0.018	20.337	0.002	0.002	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.007	0.018	15.483	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.012	0.016	14.348	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.854	-0.945	15.788	0.128	0.128	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.888	0.985	11.246	-0.434	-0.434	0.000	0.000	0.000	0.000
57	A	64	SER	0	-0.025	-0.043	15.711	0.000	0.000	0.000	0.000	0.000	0.000
58	A	65	LEU	0	0.027	0.017	18.915	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	66	ASP	-1	-0.822	-0.919	21.637	0.073	0.073	0.000	0.000	0.000	0.000
60	A	67	LYS	1	0.966	0.978	19.576	-0.156	-0.156	0.000	0.000	0.000	0.000
61	A	68	PHE	0	0.002	-0.004	23.365	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	69	LEU	0	-0.012	-0.005	25.061	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.821	-0.895	26.793	0.067	0.067	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.887	-0.949	27.081	0.084	0.084	0.000	0.000	0.000	0.000
65	A	72	VAL	0	-0.011	0.003	29.019	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.874	-0.948	31.250	0.043	0.043	0.000	0.000	0.000	0.000
67	A	74	ALA	0	-0.043	-0.011	32.555	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.793	0.889	34.356	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	76	LYS	1	0.967	0.998	30.171	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	77	PRO	0	-0.037	-0.012	31.752	0.000	0.000	0.000	0.000	0.000	0.000
71	A	78	THR	0	0.010	-0.013	28.081	0.005	0.005	0.000	0.000	0.000	0.000
72	A	79	PHE	0	-0.058	-0.038	25.660	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	80	ILE	0	0.043	0.040	25.733	0.008	0.008	0.000	0.000	0.000	0.000
74	A	81	PHE	0	-0.004	-0.021	21.838	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	82	ILE	0	-0.008	-0.008	23.254	0.003	0.003	0.000	0.000	0.000	0.000
76	A	83	GLN	0	-0.035	-0.008	19.674	0.006	0.006	0.000	0.000	0.000	0.000
77	A	84	LYS	1	0.827	0.913	23.315	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	85	TYR	0	0.032	-0.005	23.014	0.001	0.001	0.000	0.000	0.000	0.000
79	A	86	PRO	0	-0.008	0.022	25.122	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	87	GLN	0	0.047	-0.027	24.388	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	88	LYS	1	0.937	0.962	29.175	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.878	-0.949	29.988	0.001	0.001	0.000	0.000	0.000	0.000
83	A	90	VAL	0	0.012	0.007	29.302	0.002	0.002	0.000	0.000	0.000	0.000
84	A	91	ALA	0	0.049	0.024	26.227	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	92	LEU	0	0.006	-0.009	27.846	0.003	0.003	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.906	-0.960	21.568	0.024	0.024	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.885	-0.939	24.824	0.047	0.047	0.000	0.000	0.000	0.000
88	A	95	TYR	0	0.015	-0.009	26.570	0.005	0.005	0.000	0.000	0.000	0.000
89	A	96	ILE	0	0.009	0.015	23.246	0.002	0.002	0.000	0.000	0.000	0.000
90	A	97	THR	0	0.034	0.001	22.085	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.007	0.009	25.153	0.002	0.002	0.000	0.000	0.000	0.000
92	A	99	GLU	-1	-0.743	-0.861	28.751	0.032	0.032	0.000	0.000	0.000	0.000
93	A	100	PHE	0	0.004	-0.005	23.962	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	101	ALA	0	0.045	0.026	27.287	0.002	0.002	0.000	0.000	0.000	0.000
95	A	102	ARG	1	0.821	0.919	28.563	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	103	TYR	0	-0.014	-0.015	29.226	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	104	LEU	0	0.025	0.006	25.664	0.000	0.000	0.000	0.000	0.000	0.000
98	A	105	GLN	0	-0.023	-0.008	30.273	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.904	-0.937	32.700	0.032	0.032	0.000	0.000	0.000	0.000
100	A	107	ALA	0	-0.027	0.003	32.163	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	108	PHE	0	0.019	-0.007	28.330	0.000	0.000	0.000	0.000	0.000	0.000
102	A	109	ASN	0	-0.048	-0.019	33.849	0.000	0.000	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.011	-0.004	29.627	0.000	0.000	0.000	0.000	0.000	0.000
104	A	111	GLN	0	0.001	-0.012	32.051	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	112	VAL	0	0.025	0.023	29.425	0.005	0.005	0.000	0.000	0.000	0.000
106	A	113	ILE	0	-0.042	-0.012	28.256	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	114	ILE	0	-0.023	-0.024	27.659	0.005	0.005	0.000	0.000	0.000	0.000
108	A	115	GLN	0	-0.017	0.003	24.295	0.003	0.003	0.000	0.000	0.000	0.000
109	A	116	ILE	0	-0.025	-0.021	26.926	0.000	0.000	0.000	0.000	0.000	0.000
110	A	117	LEU	0	0.011	-0.003	22.718	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	118	ASP	-1	-0.789	-0.914	26.960	0.043	0.043	0.000	0.000	0.000	0.000
112	A	119	ASP	-1	-0.804	-0.919	27.640	0.059	0.059	0.000	0.000	0.000	0.000
113	A	120	ILE	0	-0.001	-0.015	22.233	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.805	0.897	25.239	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	122	VAL	0	-0.070	-0.030	26.983	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	123	LEU	0	-0.031	-0.006	25.481	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	124	ASN	0	-0.022	-0.010	21.890	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	125	ARG	1	0.925	0.951	24.917	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.775	-0.836	24.198	0.015	0.015	0.000	0.000	0.000	0.000
120	A	127	ALA	0	-0.013	-0.011	28.725	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	128	THR	0	0.014	0.007	31.904	0.002	0.002	0.000	0.000	0.000	0.000
122	A	129	ILE	0	0.091	0.033	34.209	0.001	0.001	0.000	0.000	0.000	0.000
123	A	130	ASN	0	-0.025	-0.013	35.330	0.002	0.002	0.000	0.000	0.000	0.000
124	A	131	GLU	-1	-0.897	-0.935	34.750	0.013	0.013	0.000	0.000	0.000	0.000
125	A	132	ALA	0	0.061	0.023	31.803	0.000	0.000	0.000	0.000	0.000	0.000
126	A	133	SER	0	-0.001	0.024	33.325	0.001	0.001	0.000	0.000	0.000	0.000
127	A	134	LYS	1	0.924	0.951	36.011	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	135	MET	0	-0.005	0.043	30.566	0.000	0.000	0.000	0.000	0.000	0.000
129	A	136	SER	0	0.045	0.009	32.530	0.002	0.002	0.000	0.000	0.000	0.000
130	A	137	ASN	0	-0.039	-0.023	33.671	0.003	0.003	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.936	-0.964	35.742	0.020	0.020	0.000	0.000	0.000	0.000
132	A	139	LEU	0	-0.009	-0.013	29.260	0.000	0.000	0.000	0.000	0.000	0.000
133	A	140	MET	0	0.025	0.008	33.629	0.000	0.000	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.860	0.932	35.444	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	142	TYR	0	0.014	-0.002	33.565	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	143	ILE	0	0.013	0.015	30.766	0.000	0.000	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.001	-0.014	33.801	0.000	0.000	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.011	0.014	36.881	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	146	PHE	0	-0.053	-0.029	31.514	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	147	GLY	0	-0.044	-0.005	36.039	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	PHE	0	-0.015	-0.006	31.200	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	ASN	0	0.039	0.016	36.669	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	150	GLU	-1	-0.805	-0.889	37.679	0.032	0.032	0.000	0.000	0.000	0.000
144	A	151	ASP	-1	-0.901	-0.940	39.329	0.033	0.033	0.000	0.000	0.000	0.000
145	A	152	LYS	1	0.790	0.908	35.795	-0.042	-0.042	0.000	0.000	0.000	0.000
146	A	153	THR	0	0.062	0.010	33.044	0.004	0.004	0.000	0.000	0.000	0.000
147	A	154	PHE	0	-0.011	0.031	32.265	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	155	ILE	0	0.018	0.016	31.987	0.004	0.004	0.000	0.000	0.000	0.000
149	A	156	TYR	0	-0.067	-0.042	27.473	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	157	THR	0	0.018	0.005	31.291	0.002	0.002	0.000	0.000	0.000	0.000
151	A	158	ASP	-1	-0.702	-0.852	27.186	0.075	0.075	0.000	0.000	0.000	0.000
152	A	159	TYR	0	-0.050	-0.034	30.682	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	160	GLN	0	-0.075	-0.026	33.553	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	161	TYR	0	-0.038	-0.050	30.726	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	162	PHE	0	0.082	0.042	28.175	0.002	0.002	0.000	0.000	0.000	0.000
156	A	163	GLY	0	0.030	0.008	32.275	0.003	0.003	0.000	0.000	0.000	0.000
157	A	164	LYS	1	0.827	0.914	34.103	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	165	MET	0	0.039	0.028	28.159	0.002	0.002	0.000	0.000	0.000	0.000
159	A	166	TYR	0	0.010	0.021	29.072	0.004	0.004	0.000	0.000	0.000	0.000
160	A	167	ARG	1	0.994	0.988	29.330	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	168	THR	0	-0.031	0.000	27.145	0.006	0.006	0.000	0.000	0.000	0.000
162	A	169	ILE	0	0.080	0.045	24.906	0.010	0.010	0.000	0.000	0.000	0.000
163	A	170	SER	0	-0.056	-0.032	24.706	0.008	0.008	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.024	-0.028	25.158	0.002	0.002	0.000	0.000	0.000	0.000
165	A	172	VAL	0	0.025	0.005	19.928	0.010	0.010	0.000	0.000	0.000	0.000
166	A	173	GLU	-1	-0.920	-0.960	20.558	0.105	0.105	0.000	0.000	0.000	0.000
167	A	174	LYS	1	0.872	0.940	21.288	-0.088	-0.088	0.000	0.000	0.000	0.000
168	A	175	ALA	0	-0.013	0.003	19.276	0.000	0.000	0.000	0.000	0.000	0.000
169	A	176	THR	0	-0.051	-0.024	16.096	0.036	0.036	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.020	0.031	14.802	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	178	TYR	0	0.066	0.016	15.143	0.032	0.032	0.000	0.000	0.000	0.000
172	A	179	ASN	0	-0.014	-0.022	12.416	0.048	0.048	0.000	0.000	0.000	0.000
173	A	180	VAL	0	0.021	0.024	10.271	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	181	VAL	0	0.014	-0.003	10.187	0.109	0.109	0.000	0.000	0.000	0.000
175	A	182	GLN	0	-0.061	-0.055	12.132	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	183	PRO	0	-0.003	0.033	7.737	-0.049	-0.049	0.000	0.000	0.000	0.000
177	A	184	PHE	0	-0.001	0.009	8.661	-0.051	-0.051	0.000	0.000	0.000	0.000
178	A	185	PHE	0	-0.008	-0.008	9.879	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	186	ASN	0	-0.019	-0.016	11.736	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	187	PHE	0	-0.026	0.000	14.070	0.004	0.004	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.851	-0.939	16.673	-0.059	-0.059	0.000	0.000	0.000	0.000
182	A	189	TYR	0	-0.118	-0.044	19.064	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.009	0.006	21.608	0.004	0.004	0.000	0.000	0.000	0.000
184	A	191	ASP	-1	-0.859	-0.941	19.716	0.006	0.006	0.000	0.000	0.000	0.000
185	A	192	ASN	0	-0.095	-0.057	23.031	0.007	0.007	0.000	0.000	0.000	0.000
186	A	193	ILE	0	0.105	0.025	23.945	0.004	0.004	0.000	0.000	0.000	0.000
187	A	194	GLY	0	0.000	0.009	24.076	0.007	0.007	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.932	0.966	20.044	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	196	LEU	0	-0.024	0.040	19.128	0.011	0.011	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.038	0.024	19.580	0.016	0.016	0.000	0.000	0.000	0.000
191	A	198	SER	0	-0.027	-0.072	20.371	0.008	0.008	0.000	0.000	0.000	0.000
192	A	199	PRO	0	-0.007	-0.003	16.757	0.007	0.007	0.000	0.000	0.000	0.000
193	A	200	SER	0	0.053	0.010	18.921	0.022	0.022	0.000	0.000	0.000	0.000
194	A	201	ILE	0	-0.063	-0.003	21.242	0.002	0.002	0.000	0.000	0.000	0.000
195	A	202	MET	0	-0.058	-0.022	18.794	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	203	THR	0	0.095	0.048	16.625	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	204	ALA	0	0.045	0.019	19.642	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	205	SER	0	-0.030	-0.010	23.043	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	206	MET	0	-0.003	0.016	17.658	0.000	0.000	0.000	0.000	0.000	0.000
200	A	207	PHE	0	0.031	0.010	18.970	0.003	0.003	0.000	0.000	0.000	0.000
201	A	208	SER	0	-0.015	0.004	24.410	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	209	GLN	0	0.049	0.009	26.659	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	210	SER	0	-0.038	-0.020	26.038	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	211	TYR	0	-0.039	-0.010	26.344	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	212	SER	0	0.043	0.023	31.659	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	213	HIS	1	0.838	0.934	34.407	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	214	PHE	0	0.005	-0.013	33.420	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	215	PHE	0	-0.019	0.006	30.181	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	216	SER	0	0.019	0.004	34.293	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	217	SER	0	-0.017	-0.001	32.999	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	218	PRO	0	-0.013	-0.013	27.851	0.001	0.001	0.000	0.000	0.000	0.000
212	A	219	ALA	0	0.005	0.007	28.428	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	220	ARG	1	0.907	0.954	21.877	-0.115	-0.115	0.000	0.000	0.000	0.000
214	A	221	CYS	0	-0.015	0.010	22.429	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	222	LEU	0	-0.004	0.006	21.609	0.012	0.012	0.000	0.000	0.000	0.000
216	A	223	VAL	0	0.006	0.001	18.848	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	224	LEU	0	-0.027	-0.010	20.151	0.000	0.000	0.000	0.000	0.000	0.000
218	A	225	ASP	-1	-0.788	-0.887	16.627	0.150	0.150	0.000	0.000	0.000	0.000
219	A	226	SER	0	0.018	0.026	16.491	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	227	ILE	0	0.011	-0.007	11.631	0.025	0.025	0.000	0.000	0.000	0.000
221	A	228	LYS	1	0.948	0.969	11.610	0.019	0.019	0.000	0.000	0.000	0.000
222	A	229	ASN	0	0.007	-0.007	11.376	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	230	VAL	0	-0.014	-0.003	8.436	0.070	0.070	0.000	0.000	0.000	0.000
224	A	231	GLN	0	0.039	0.023	3.231	-0.790	-0.165	0.033	-0.180	-0.478	0.000
225	A	232	PHE	0	0.046	0.039	7.738	0.108	0.108	0.000	0.000	0.000	0.000
226	A	233	HIS	0	0.026	-0.018	11.089	0.016	0.016	0.000	0.000	0.000	0.000
227	A	234	SER	0	-0.076	-0.042	7.897	-0.073	-0.073	0.000	0.000	0.000	0.000
228	A	235	ILE	0	0.019	0.026	9.547	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	236	ILE	0	0.002	-0.012	11.332	-0.086	-0.086	0.000	0.000	0.000	0.000
230	A	237	ASP	-1	-0.911	-0.963	12.425	0.322	0.322	0.000	0.000	0.000	0.000
231	A	238	GLN	0	0.047	0.011	9.012	0.002	0.002	0.000	0.000	0.000	0.000
232	A	239	ILE	0	0.010	0.018	14.237	-0.058	-0.058	0.000	0.000	0.000	0.000
233	A	240	ALA	0	-0.005	-0.005	17.104	-0.036	-0.036	0.000	0.000	0.000	0.000
234	A	241	THR	0	-0.047	-0.014	16.748	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	242	THR	0	-0.084	-0.039	16.922	-0.033	-0.033	0.000	0.000	0.000	0.000
236	A	243	LEU	0	-0.005	-0.003	19.619	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	244	ASN	0	-0.075	-0.021	22.116	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	245	PHE	0	-0.042	-0.014	21.881	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	246	ILE	0	-0.036	-0.033	21.903	0.007	0.007	0.000	0.000	0.000	0.000
240	A	247	GLN	0	0.006	-0.002	16.020	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	248	PRO	0	0.012	0.017	17.068	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	249	THR	0	-0.068	-0.010	17.422	0.016	0.016	0.000	0.000	0.000	0.000
243	A	250	VAL	0	0.014	0.003	15.475	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	251	LEU	0	-0.010	0.002	17.246	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	252	PHE	0	0.037	0.003	12.926	0.002	0.002	0.000	0.000	0.000	0.000
246	A	253	HIS	0	-0.058	-0.043	16.939	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	254	LYS	1	0.937	0.972	17.163	0.000	0.000	0.000	0.000	0.000	0.000
248	A	255	MET	0	-0.002	0.010	15.788	0.009	0.009	0.000	0.000	0.000	0.000
249	A	256	VAL	0	0.023	0.002	18.488	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	257	PRO	0	-0.062	-0.006	21.751	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	258	LEU	0	0.066	0.021	21.760	0.004	0.004	0.000	0.000	0.000	0.000
252	A	259	LEU	0	-0.023	-0.029	24.651	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	260	SER	0	-0.012	-0.006	24.670	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.028	0.029	24.290	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	262	VAL	0	-0.038	-0.019	21.267	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	263	THR	0	-0.041	-0.036	18.445	0.001	0.001	0.000	0.000	0.000	0.000
257	A	264	LYS	1	0.931	0.980	18.318	0.039	0.039	0.000	0.000	0.000	0.000
258	A	265	PHE	0	0.000	-0.008	14.821	0.009	0.009	0.000	0.000	0.000	0.000
259	A	266	ASP	-1	-0.900	-0.938	17.869	-0.048	-0.048	0.000	0.000	0.000	0.000
260	A	267	ILE	0	-0.031	-0.021	20.200	0.006	0.006	0.000	0.000	0.000	0.000
261	A	268	PRO	0	0.018	0.010	21.527	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	269	SER	0	0.031	0.019	24.662	0.003	0.003	0.000	0.000	0.000	0.000
263	A	270	ASP	-1	-0.840	-0.918	28.071	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	271	HIS	0	-0.046	-0.027	29.460	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	272	ASN	0	-0.057	-0.008	25.384	0.000	0.000	0.000	0.000	0.000	0.000
266	A	273	SER	0	0.050	-0.011	26.719	0.000	0.000	0.000	0.000	0.000	0.000
267	A	274	ILE	0	-0.002	0.014	28.732	0.000	0.000	0.000	0.000	0.000	0.000
268	A	275	LEU	0	0.008	0.012	30.233	0.002	0.002	0.000	0.000	0.000	0.000
269	A	276	LEU	0	-0.025	-0.019	31.104	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	277	SER	0	-0.017	-0.007	33.891	0.001	0.001	0.000	0.000	0.000	0.000
271	A	278	ASP	-1	-0.779	-0.853	34.796	0.002	0.002	0.000	0.000	0.000	0.000
272	A	279	ASN	0	-0.060	-0.053	37.671	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	280	ALA	0	0.105	0.048	39.729	0.000	0.000	0.000	0.000	0.000	0.000
274	A	281	LYS	1	0.964	0.969	40.922	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	282	GLN	0	0.033	0.018	38.138	0.000	0.000	0.000	0.000	0.000	0.000
276	A	283	VAL	0	0.089	0.058	35.604	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	284	GLU	-1	-0.858	-0.936	36.684	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	285	ARG	1	0.916	0.968	37.461	0.006	0.006	0.000	0.000	0.000	0.000
279	A	286	LYS	1	0.744	0.849	32.492	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	287	ILE	0	0.049	0.024	32.712	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	288	ASN	0	0.013	-0.010	35.008	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.853	0.904	37.301	0.009	0.009	0.000	0.000	0.000	0.000
283	A	290	LEU	0	-0.007	-0.003	32.077	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	291	ALA	0	-0.024	0.024	30.826	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	292	PHE	0	-0.005	-0.006	28.088	0.000	0.000	0.000	0.000	0.000	0.000
286	A	293	SER	0	-0.015	-0.016	30.162	0.002	0.002	0.000	0.000	0.000	0.000
287	A	294	GLY	0	0.003	-0.001	29.966	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	295	GLY	0	-0.007	-0.003	30.623	0.000	0.000	0.000	0.000	0.000	0.000
289	A	296	ARG	1	0.870	0.959	31.729	0.024	0.024	0.000	0.000	0.000	0.000
290	A	297	ASN	0	0.021	0.010	35.823	0.000	0.000	0.000	0.000	0.000	0.000
291	A	298	THR	0	0.015	0.011	38.381	0.001	0.001	0.000	0.000	0.000	0.000
292	A	299	THR	0	0.060	0.008	40.437	0.000	0.000	0.000	0.000	0.000	0.000
293	A	300	GLU	-1	-0.904	-0.966	42.239	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	301	GLU	-1	-0.925	-0.959	36.896	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	302	HIS	0	-0.032	-0.031	36.063	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	303	LYS	1	0.891	0.967	38.616	0.011	0.011	0.000	0.000	0.000	0.000
297	A	304	LYS	1	0.839	0.917	40.526	0.015	0.015	0.000	0.000	0.000	0.000
298	A	305	LEU	0	0.025	0.001	34.870	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	306	GLY	0	0.012	0.027	35.013	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	307	GLY	0	0.007	0.005	33.548	0.000	0.000	0.000	0.000	0.000	0.000
301	A	308	GLN	0	-0.023	-0.014	28.067	0.000	0.000	0.000	0.000	0.000	0.000
302	A	309	CYS	0	0.045	-0.001	28.046	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	310	ASP	-1	-0.873	-0.887	23.718	-0.038	-0.038	0.000	0.000	0.000	0.000
304	A	311	ILE	0	0.048	0.018	23.698	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	312	ASP	-1	-0.783	-0.879	25.470	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	313	VAL	0	0.026	0.015	25.696	0.002	0.002	0.000	0.000	0.000	0.000
307	A	314	SER	0	0.003	-0.003	27.720	0.004	0.004	0.000	0.000	0.000	0.000
308	A	315	PHE	0	0.021	0.013	27.916	0.002	0.002	0.000	0.000	0.000	0.000
309	A	316	GLN	0	-0.036	-0.025	24.326	0.006	0.006	0.000	0.000	0.000	0.000
310	A	317	LEU	0	0.009	-0.001	26.903	0.004	0.004	0.000	0.000	0.000	0.000
311	A	318	LEU	0	0.008	0.020	28.554	0.003	0.003	0.000	0.000	0.000	0.000
312	A	319	ASN	0	-0.012	-0.031	25.942	0.004	0.004	0.000	0.000	0.000	0.000
313	A	320	ILE	0	-0.038	-0.003	23.644	0.002	0.002	0.000	0.000	0.000	0.000
314	A	321	PHE	0	-0.017	-0.028	26.775	0.004	0.004	0.000	0.000	0.000	0.000
315	A	322	SER	0	-0.002	0.019	30.504	0.001	0.001	0.000	0.000	0.000	0.000
316	A	323	SER	0	0.027	0.006	32.762	0.002	0.002	0.000	0.000	0.000	0.000
317	A	324	ASP	-1	-0.806	-0.900	35.174	0.008	0.008	0.000	0.000	0.000	0.000
318	A	325	ASN	0	0.008	-0.018	31.919	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	326	ALA	0	0.003	0.009	34.844	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	327	GLN	0	0.009	-0.010	36.936	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	328	VAL	0	-0.018	-0.005	31.171	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	329	LYS	1	0.844	0.914	33.135	0.001	0.001	0.000	0.000	0.000	0.000
323	A	330	ASP	-1	-0.832	-0.909	34.691	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	331	VAL	0	0.009	0.004	34.260	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	332	GLU	-1	-0.877	-0.926	30.525	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	333	GLU	-1	-0.839	-0.885	33.249	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	334	LYS	1	0.888	0.932	35.857	0.001	0.001	0.000	0.000	0.000	0.000
328	A	335	TYR	0	-0.099	-0.066	31.904	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	336	SER	0	-0.025	-0.034	32.571	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	337	LYS	1	0.843	0.917	34.297	0.006	0.006	0.000	0.000	0.000	0.000
331	A	338	GLY	0	0.031	0.009	37.247	0.001	0.001	0.000	0.000	0.000	0.000
332	A	339	GLU	-1	-1.006	-1.014	39.093	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	340	LEU	0	0.015	0.021	38.378	0.001	0.001	0.000	0.000	0.000	0.000
334	A	341	LEU	0	0.043	0.041	38.448	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	342	SER	0	0.035	0.010	35.537	0.001	0.001	0.000	0.000	0.000	0.000
336	A	343	GLY	0	0.026	0.016	37.436	0.001	0.001	0.000	0.000	0.000	0.000
337	A	344	GLU	-1	-0.919	-0.969	40.138	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	345	LEU	0	0.052	0.031	33.077	0.001	0.001	0.000	0.000	0.000	0.000
339	A	346	LYS	1	0.886	0.946	34.304	0.015	0.015	0.000	0.000	0.000	0.000
340	A	347	LYS	1	0.913	0.980	37.390	0.006	0.006	0.000	0.000	0.000	0.000
341	A	348	ILE	0	0.017	0.003	37.708	0.001	0.001	0.000	0.000	0.000	0.000
342	A	349	VAL	0	0.011	0.007	33.319	0.001	0.001	0.000	0.000	0.000	0.000
343	A	350	SER	0	-0.041	-0.028	36.416	0.001	0.001	0.000	0.000	0.000	0.000
344	A	351	ALA	0	-0.078	-0.034	38.314	0.001	0.001	0.000	0.000	0.000	0.000
345	A	352	SER	0	0.071	0.039	36.062	0.001	0.001	0.000	0.000	0.000	0.000
346	A	353	MET	0	0.001	-0.007	31.895	0.002	0.002	0.000	0.000	0.000	0.000
347	A	354	LYS	1	0.829	0.920	36.352	0.001	0.001	0.000	0.000	0.000	0.000
348	A	355	ASP	-1	-0.878	-0.933	39.793	0.007	0.007	0.000	0.000	0.000	0.000
349	A	356	PHE	0	-0.031	-0.005	31.934	0.001	0.001	0.000	0.000	0.000	0.000
350	A	357	ILE	0	0.002	-0.003	34.222	0.002	0.002	0.000	0.000	0.000	0.000
351	A	358	VAL	0	-0.024	-0.012	37.725	0.001	0.001	0.000	0.000	0.000	0.000
352	A	359	ALA	0	0.001	0.002	39.287	0.001	0.001	0.000	0.000	0.000	0.000
353	A	360	TYR	0	-0.041	-0.031	34.844	0.001	0.001	0.000	0.000	0.000	0.000
354	A	361	ASP	-1	-0.895	-0.958	38.491	0.013	0.013	0.000	0.000	0.000	0.000
355	A	362	ALA	0	-0.047	-0.022	40.744	0.000	0.000	0.000	0.000	0.000	0.000
356	A	363	LYS	1	0.929	0.967	38.649	-0.022	-0.022	0.000	0.000	0.000	0.000
357	A	364	LYS	1	0.959	0.990	37.860	-0.018	-0.018	0.000	0.000	0.000	0.000
358	A	365	LYS	1	0.936	0.979	40.843	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	366	PRO	0	-0.012	-0.006	43.654	0.000	0.000	0.000	0.000	0.000	0.000
360	A	367	ILE	0	0.011	0.035	40.076	0.000	0.000	0.000	0.000	0.000	0.000
361	A	368	THR	0	0.000	-0.005	42.897	0.000	0.000	0.000	0.000	0.000	0.000
362	A	369	THR	0	-0.006	-0.032	44.222	0.001	0.001	0.000	0.000	0.000	0.000
363	A	370	ALA	0	-0.003	0.001	45.280	0.001	0.001	0.000	0.000	0.000	0.000
364	A	371	TYR	0	-0.003	-0.012	41.607	0.000	0.000	0.000	0.000	0.000	0.000
365	A	372	LEU	0	0.040	0.017	38.874	0.001	0.001	0.000	0.000	0.000	0.000
366	A	373	LYS	1	0.942	0.956	42.275	-0.018	-0.018	0.000	0.000	0.000	0.000
367	A	374	ALA	0	0.016	0.019	44.730	0.001	0.001	0.000	0.000	0.000	0.000
368	A	375	TYR	0	-0.019	-0.038	36.529	0.000	0.000	0.000	0.000	0.000	0.000
369	A	376	ILE	0	0.033	0.006	39.481	0.002	0.002	0.000	0.000	0.000	0.000
370	A	377	SER	0	-0.054	-0.034	41.546	0.001	0.001	0.000	0.000	0.000	0.000
371	A	378	LYS	1	0.898	0.943	42.603	-0.029	-0.029	0.000	0.000	0.000	0.000
372	A	379	THR	0	0.009	0.008	38.356	0.002	0.002	0.000	0.000	0.000	0.000
373	A	380	LYS	1	0.854	0.955	39.599	-0.033	-0.033	0.000	0.000	0.000	0.000
374	A	381	PHE	0	-0.017	-0.004	36.133	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)