FMO DATABASE

FMODB ID: JLY99

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	374
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6505028.750614
FMO2-HF: Nuclear repulsion	6356973.034979
FMO2-HF: Total energy	-148055.715635
FMO2-MP2: Total energy	-148492.408851

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.
-5.957	-1.092	1.082	-2.206	-3.741	-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 : 0.001 / 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	0.028	0.012	2.591	-5.073	-1.407	0.756	-1.802	-2.620	-0.011
4	A	11	LEU	0	0.034	0.039	5.163	0.418	0.446	-0.001	-0.005	-0.022	0.000
5	A	12	LEU	0	0.014	0.010	7.370	-0.062	-0.062	0.000	0.000	0.000	0.000
6	A	13	GLN	0	-0.049	-0.030	7.232	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	14	SER	0	0.023	0.006	6.377	-0.130	-0.130	0.000	0.000	0.000	0.000
8	A	15	PHE	0	0.003	0.007	7.561	0.075	0.075	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.037	-0.011	9.530	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	17	THR	0	0.019	-0.004	12.402	0.003	0.003	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.833	0.900	15.979	0.048	0.048	0.000	0.000	0.000	0.000
12	A	19	THR	0	0.000	-0.034	17.946	0.006	0.006	0.000	0.000	0.000	0.000
13	A	20	THR	0	-0.015	0.002	14.577	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	21	ASP	-1	-0.781	-0.879	12.915	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	22	TYR	0	0.026	0.012	12.527	0.017	0.017	0.000	0.000	0.000	0.000
16	A	23	ASN	0	-0.007	-0.002	12.196	0.037	0.037	0.000	0.000	0.000	0.000
17	A	24	GLN	0	-0.018	-0.032	9.932	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	25	LEU	0	-0.026	0.008	6.573	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	26	ILE	0	0.007	-0.010	7.746	0.081	0.081	0.000	0.000	0.000	0.000
20	A	27	ASN	0	0.004	-0.003	9.326	0.094	0.094	0.000	0.000	0.000	0.000
21	A	28	SER	0	-0.053	-0.040	4.623	-0.045	0.014	-0.001	-0.005	-0.053	0.000
22	A	29	VAL	0	-0.072	-0.031	3.930	-0.426	-0.057	0.001	-0.063	-0.307	0.000
23	A	30	GLY	0	-0.018	0.014	5.789	0.272	0.272	0.000	0.000	0.000	0.000
24	A	31	ILE	0	-0.077	-0.039	8.086	0.013	0.013	0.000	0.000	0.000	0.000
25	A	32	ASN	0	-0.009	-0.002	11.435	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.032	0.005	14.775	0.013	0.013	0.000	0.000	0.000	0.000
27	A	34	ILE	0	-0.067	-0.032	16.937	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	35	THR	0	0.029	0.011	20.295	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	36	PRO	0	0.041	-0.008	22.731	0.001	0.001	0.000	0.000	0.000	0.000
30	A	37	GLN	0	-0.013	-0.001	25.988	0.001	0.001	0.000	0.000	0.000	0.000
31	A	38	GLN	0	0.041	0.020	20.327	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	39	ILE	0	-0.005	0.000	24.638	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	40	GLN	0	0.042	0.017	27.486	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.724	0.844	26.870	-0.087	-0.087	0.000	0.000	0.000	0.000
35	A	42	ILE	0	0.010	-0.002	25.556	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.925	-0.959	30.041	0.042	0.042	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.907	0.940	33.070	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.039	-0.014	30.738	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.068	-0.025	33.471	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	47	GLY	0	-0.025	-0.001	35.377	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.774	0.876	36.212	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	49	ALA	0	0.040	0.023	35.610	0.002	0.002	0.000	0.000	0.000	0.000
43	A	50	PRO	0	0.013	0.002	30.409	0.003	0.003	0.000	0.000	0.000	0.000
44	A	51	HIS	0	-0.009	0.002	28.860	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	52	HIS	0	0.022	0.000	28.766	0.003	0.003	0.000	0.000	0.000	0.000
46	A	53	TYR	0	-0.020	-0.030	25.051	0.001	0.001	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.002	0.010	23.732	0.006	0.006	0.000	0.000	0.000	0.000
48	A	55	SER	0	-0.004	-0.014	25.487	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	56	ARG	1	0.754	0.862	26.316	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	57	GLY	0	0.005	0.022	22.202	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	58	VAL	0	-0.058	-0.012	21.052	0.000	0.000	0.000	0.000	0.000	0.000
52	A	59	PHE	0	-0.004	-0.018	19.874	0.007	0.007	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.034	-0.019	16.010	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.009	0.011	14.070	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.757	-0.876	15.465	0.184	0.184	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.889	0.948	12.447	-0.459	-0.459	0.000	0.000	0.000	0.000
57	A	64	SER	0	-0.023	-0.032	15.639	0.003	0.003	0.000	0.000	0.000	0.000
58	A	65	LEU	0	0.000	0.010	18.993	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	66	ASP	-1	-0.768	-0.880	21.759	0.097	0.097	0.000	0.000	0.000	0.000
60	A	67	LYS	1	0.934	0.970	18.341	-0.215	-0.215	0.000	0.000	0.000	0.000
61	A	68	PHE	0	-0.011	-0.005	23.761	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	69	LEU	0	-0.011	0.001	25.445	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.777	-0.886	26.424	0.091	0.091	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.856	-0.901	27.567	0.103	0.103	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.033	0.021	29.350	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.851	-0.915	31.436	0.060	0.060	0.000	0.000	0.000	0.000
67	A	74	ALA	0	-0.036	-0.020	32.826	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.806	0.898	34.410	-0.063	-0.063	0.000	0.000	0.000	0.000
69	A	76	LYS	1	0.863	0.932	29.961	-0.088	-0.088	0.000	0.000	0.000	0.000
70	A	77	PRO	0	-0.014	-0.003	32.400	0.001	0.001	0.000	0.000	0.000	0.000
71	A	78	THR	0	-0.010	-0.018	28.058	0.006	0.006	0.000	0.000	0.000	0.000
72	A	79	PHE	0	-0.052	-0.030	26.136	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	80	ILE	0	0.029	0.024	25.673	0.010	0.010	0.000	0.000	0.000	0.000
74	A	81	PHE	0	-0.013	-0.018	21.808	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	82	ILE	0	0.007	-0.002	23.061	0.006	0.006	0.000	0.000	0.000	0.000
76	A	83	GLN	0	-0.050	-0.032	19.527	0.010	0.010	0.000	0.000	0.000	0.000
77	A	84	LYS	1	0.808	0.892	22.792	-0.081	-0.081	0.000	0.000	0.000	0.000
78	A	85	TYR	0	0.020	-0.017	22.849	0.001	0.001	0.000	0.000	0.000	0.000
79	A	86	PRO	0	0.003	0.010	24.973	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	87	GLN	0	0.049	0.009	24.350	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	88	LYS	1	0.861	0.900	28.977	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.862	-0.917	29.524	0.011	0.011	0.000	0.000	0.000	0.000
83	A	90	VAL	0	0.017	0.004	28.890	0.003	0.003	0.000	0.000	0.000	0.000
84	A	91	ALA	0	0.044	0.026	25.854	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	92	LEU	0	0.017	-0.009	27.306	0.005	0.005	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.875	-0.948	20.548	0.059	0.059	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.855	-0.917	24.086	0.079	0.079	0.000	0.000	0.000	0.000
88	A	95	TYR	0	0.022	0.006	25.832	0.003	0.003	0.000	0.000	0.000	0.000
89	A	96	ILE	0	-0.008	0.018	22.432	0.001	0.001	0.000	0.000	0.000	0.000
90	A	97	THR	0	0.060	0.014	21.496	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.038	0.000	24.460	0.002	0.002	0.000	0.000	0.000	0.000
92	A	99	GLU	-1	-0.729	-0.827	28.180	0.050	0.050	0.000	0.000	0.000	0.000
93	A	100	PHE	0	0.004	0.002	23.416	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	101	ALA	0	0.041	0.022	26.949	0.001	0.001	0.000	0.000	0.000	0.000
95	A	102	ARG	1	0.808	0.882	28.244	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	103	TYR	0	-0.021	-0.017	29.087	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	104	LEU	0	0.030	0.003	25.592	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	105	GLN	0	-0.038	-0.023	30.223	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.890	-0.951	32.934	0.045	0.045	0.000	0.000	0.000	0.000
100	A	107	ALA	0	-0.037	0.009	32.148	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	108	PHE	0	0.031	-0.004	28.546	0.000	0.000	0.000	0.000	0.000	0.000
102	A	109	ASN	0	-0.003	0.021	34.182	0.001	0.001	0.000	0.000	0.000	0.000
103	A	110	ILE	0	0.021	0.021	29.926	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	111	GLN	0	0.028	0.005	31.997	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	112	VAL	0	-0.004	0.007	29.067	0.007	0.007	0.000	0.000	0.000	0.000
106	A	113	ILE	0	-0.031	-0.009	28.263	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	114	ILE	0	-0.016	-0.017	27.448	0.007	0.007	0.000	0.000	0.000	0.000
108	A	115	GLN	0	0.039	0.019	24.114	0.005	0.005	0.000	0.000	0.000	0.000
109	A	116	ILE	0	-0.033	-0.023	26.742	0.001	0.001	0.000	0.000	0.000	0.000
110	A	117	LEU	0	0.031	0.028	22.109	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	118	ASP	-1	-0.801	-0.914	26.499	0.050	0.050	0.000	0.000	0.000	0.000
112	A	119	ASP	-1	-0.822	-0.922	27.538	0.066	0.066	0.000	0.000	0.000	0.000
113	A	120	ILE	0	0.027	-0.002	22.106	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.771	0.889	25.141	-0.043	-0.043	0.000	0.000	0.000	0.000
115	A	122	VAL	0	-0.059	-0.022	26.867	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	123	LEU	0	-0.001	0.011	25.327	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	124	ASN	0	-0.005	-0.013	21.480	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	125	ARG	1	0.814	0.900	23.899	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.777	-0.836	23.549	0.030	0.030	0.000	0.000	0.000	0.000
120	A	127	ALA	0	-0.049	-0.027	28.168	0.000	0.000	0.000	0.000	0.000	0.000
121	A	128	THR	0	0.019	-0.016	31.511	0.001	0.001	0.000	0.000	0.000	0.000
122	A	129	ILE	0	0.078	0.026	33.905	0.002	0.002	0.000	0.000	0.000	0.000
123	A	130	ASN	0	-0.015	-0.011	35.039	0.002	0.002	0.000	0.000	0.000	0.000
124	A	131	GLU	-1	-0.820	-0.860	34.441	0.018	0.018	0.000	0.000	0.000	0.000
125	A	132	ALA	0	0.073	0.040	31.218	0.001	0.001	0.000	0.000	0.000	0.000
126	A	133	SER	0	0.039	0.040	32.777	0.003	0.003	0.000	0.000	0.000	0.000
127	A	134	LYS	1	0.946	0.974	35.489	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	135	MET	0	-0.040	-0.010	30.327	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	136	SER	0	0.053	0.006	32.040	0.004	0.004	0.000	0.000	0.000	0.000
130	A	137	ASN	0	-0.074	-0.042	33.310	0.001	0.001	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.817	-0.917	36.068	0.028	0.028	0.000	0.000	0.000	0.000
132	A	139	LEU	0	0.017	0.028	28.715	0.000	0.000	0.000	0.000	0.000	0.000
133	A	140	MET	0	0.019	0.002	32.959	0.002	0.002	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.830	0.919	34.732	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	142	TYR	0	0.018	-0.006	32.795	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	143	ILE	0	0.017	0.015	29.899	0.001	0.001	0.000	0.000	0.000	0.000
137	A	144	LEU	0	0.007	-0.008	32.991	0.000	0.000	0.000	0.000	0.000	0.000
138	A	145	ALA	0	0.007	0.020	35.927	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	146	PHE	0	0.001	0.001	30.807	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	147	GLY	0	-0.038	-0.006	35.184	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	148	PHE	0	-0.006	-0.007	30.281	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	ASN	0	0.039	0.019	36.138	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	150	GLU	-1	-0.794	-0.874	37.407	0.042	0.042	0.000	0.000	0.000	0.000
144	A	151	ASP	-1	-0.846	-0.899	38.596	0.043	0.043	0.000	0.000	0.000	0.000
145	A	152	LYS	1	0.765	0.875	36.078	-0.055	-0.055	0.000	0.000	0.000	0.000
146	A	153	THR	0	0.047	0.006	32.734	0.006	0.006	0.000	0.000	0.000	0.000
147	A	154	PHE	0	-0.010	0.023	32.214	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	155	ILE	0	0.022	0.006	31.752	0.006	0.006	0.000	0.000	0.000	0.000
149	A	156	TYR	0	-0.064	-0.036	27.591	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	157	THR	0	-0.015	-0.033	30.958	0.002	0.002	0.000	0.000	0.000	0.000
151	A	158	ASP	-1	-0.727	-0.868	27.310	0.089	0.089	0.000	0.000	0.000	0.000
152	A	159	TYR	0	-0.024	-0.015	30.515	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	160	GLN	0	-0.068	-0.025	33.504	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	161	TYR	0	-0.035	-0.054	30.850	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	162	PHE	0	0.071	0.041	28.003	0.001	0.001	0.000	0.000	0.000	0.000
156	A	163	GLY	0	0.003	-0.001	32.241	0.002	0.002	0.000	0.000	0.000	0.000
157	A	164	LYS	1	0.814	0.905	33.974	-0.052	-0.052	0.000	0.000	0.000	0.000
158	A	165	MET	0	0.013	0.027	27.117	0.003	0.003	0.000	0.000	0.000	0.000
159	A	166	TYR	0	-0.049	-0.033	27.927	0.002	0.002	0.000	0.000	0.000	0.000
160	A	167	ARG	1	0.955	0.981	29.298	-0.056	-0.056	0.000	0.000	0.000	0.000
161	A	168	THR	0	0.021	-0.012	26.400	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	169	ILE	0	0.017	0.014	24.707	0.011	0.011	0.000	0.000	0.000	0.000
163	A	170	SER	0	-0.021	-0.006	24.522	0.006	0.006	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.035	-0.028	24.882	0.000	0.000	0.000	0.000	0.000	0.000
165	A	172	VAL	0	0.019	0.011	19.543	0.007	0.007	0.000	0.000	0.000	0.000
166	A	173	GLU	-1	-0.862	-0.929	20.473	0.096	0.096	0.000	0.000	0.000	0.000
167	A	174	LYS	1	0.885	0.951	21.473	-0.085	-0.085	0.000	0.000	0.000	0.000
168	A	175	ALA	0	-0.007	0.000	19.240	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	176	THR	0	-0.018	-0.006	15.886	0.045	0.045	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.012	0.020	15.303	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	178	TYR	0	0.046	-0.001	14.828	0.031	0.031	0.000	0.000	0.000	0.000
172	A	179	ASN	0	0.006	-0.011	12.961	0.028	0.028	0.000	0.000	0.000	0.000
173	A	180	VAL	0	-0.002	0.005	9.798	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	181	VAL	0	0.003	-0.003	10.021	0.107	0.107	0.000	0.000	0.000	0.000
175	A	182	GLN	0	-0.013	-0.012	12.116	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	183	PRO	0	0.002	0.024	7.676	-0.050	-0.050	0.000	0.000	0.000	0.000
177	A	184	PHE	0	-0.017	-0.004	8.180	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	185	PHE	0	0.001	-0.012	9.672	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	186	ASN	0	-0.023	-0.011	10.216	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	187	PHE	0	0.000	0.004	13.657	0.005	0.005	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.902	-0.956	16.696	-0.072	-0.072	0.000	0.000	0.000	0.000
182	A	189	TYR	0	-0.044	-0.013	18.954	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.009	-0.006	21.376	0.007	0.007	0.000	0.000	0.000	0.000
184	A	191	ASP	-1	-0.782	-0.885	20.785	0.014	0.014	0.000	0.000	0.000	0.000
185	A	192	ASN	0	-0.069	-0.040	23.168	0.007	0.007	0.000	0.000	0.000	0.000
186	A	193	ILE	0	0.074	0.015	23.918	0.005	0.005	0.000	0.000	0.000	0.000
187	A	194	GLY	0	0.014	0.015	24.171	0.007	0.007	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.894	0.937	19.791	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	196	LEU	0	-0.014	0.007	19.480	0.011	0.011	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.020	0.017	19.625	0.016	0.016	0.000	0.000	0.000	0.000
191	A	198	SER	0	-0.037	-0.036	20.105	0.010	0.010	0.000	0.000	0.000	0.000
192	A	199	PRO	0	0.022	0.008	16.571	0.009	0.009	0.000	0.000	0.000	0.000
193	A	200	SER	0	0.057	0.038	18.697	0.025	0.025	0.000	0.000	0.000	0.000
194	A	201	ILE	0	-0.033	-0.003	21.129	0.003	0.003	0.000	0.000	0.000	0.000
195	A	202	MET	0	-0.060	-0.014	18.652	0.004	0.004	0.000	0.000	0.000	0.000
196	A	203	THR	0	0.047	0.011	16.881	0.012	0.012	0.000	0.000	0.000	0.000
197	A	204	ALA	0	0.038	0.023	20.187	0.002	0.002	0.000	0.000	0.000	0.000
198	A	205	SER	0	-0.029	-0.015	23.405	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	206	MET	0	-0.009	0.019	17.702	0.005	0.005	0.000	0.000	0.000	0.000
200	A	207	PHE	0	0.022	0.008	19.327	0.002	0.002	0.000	0.000	0.000	0.000
201	A	208	SER	0	-0.017	-0.007	25.094	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	209	GLN	0	0.050	0.015	26.630	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	210	SER	0	-0.038	-0.015	26.329	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	211	TYR	0	-0.011	0.008	27.192	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	212	SER	0	0.055	0.032	32.188	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	213	HIS	1	0.835	0.935	34.786	-0.058	-0.058	0.000	0.000	0.000	0.000
207	A	214	PHE	0	-0.009	-0.016	34.205	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	215	PHE	0	0.013	0.008	30.975	0.001	0.001	0.000	0.000	0.000	0.000
209	A	216	SER	0	0.011	0.015	34.777	0.000	0.000	0.000	0.000	0.000	0.000
210	A	217	SER	0	-0.023	-0.020	33.330	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	218	PRO	0	0.015	0.010	28.228	0.002	0.002	0.000	0.000	0.000	0.000
212	A	219	ALA	0	0.006	0.009	28.702	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	220	ARG	1	0.900	0.937	22.931	-0.130	-0.130	0.000	0.000	0.000	0.000
214	A	221	CYS	0	0.000	0.017	22.758	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	222	LEU	0	-0.007	0.023	21.533	0.013	0.013	0.000	0.000	0.000	0.000
216	A	223	VAL	0	0.039	0.009	19.069	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	224	LEU	0	-0.038	-0.010	20.211	0.005	0.005	0.000	0.000	0.000	0.000
218	A	225	ASP	-1	-0.768	-0.863	15.593	0.234	0.234	0.000	0.000	0.000	0.000
219	A	226	SER	0	0.002	0.006	15.919	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	227	ILE	0	-0.017	-0.027	11.136	0.039	0.039	0.000	0.000	0.000	0.000
221	A	228	LYS	1	0.896	0.953	10.821	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	229	ASN	0	0.004	-0.020	10.815	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	230	VAL	0	-0.025	-0.003	8.628	0.073	0.073	0.000	0.000	0.000	0.000
224	A	231	GLN	0	0.033	-0.002	2.650	-0.472	0.271	0.327	-0.331	-0.739	-0.003
225	A	232	PHE	0	0.042	0.028	7.528	0.064	0.064	0.000	0.000	0.000	0.000
226	A	233	HIS	0	0.017	-0.025	10.986	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	234	SER	0	-0.017	0.002	7.498	-0.211	-0.211	0.000	0.000	0.000	0.000
228	A	235	ILE	0	0.027	0.024	8.885	-0.106	-0.106	0.000	0.000	0.000	0.000
229	A	236	ILE	0	0.006	-0.002	11.195	-0.123	-0.123	0.000	0.000	0.000	0.000
230	A	237	ASP	-1	-0.790	-0.876	13.163	0.338	0.338	0.000	0.000	0.000	0.000
231	A	238	GLN	0	0.000	0.015	9.384	0.003	0.003	0.000	0.000	0.000	0.000
232	A	239	ILE	0	0.035	0.039	14.174	-0.060	-0.060	0.000	0.000	0.000	0.000
233	A	240	ALA	0	-0.030	-0.015	16.933	-0.036	-0.036	0.000	0.000	0.000	0.000
234	A	241	THR	0	-0.033	-0.041	16.319	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	242	THR	0	-0.049	-0.040	17.077	-0.034	-0.034	0.000	0.000	0.000	0.000
236	A	243	LEU	0	-0.039	-0.010	19.644	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	244	ASN	0	-0.087	-0.037	22.059	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	245	PHE	0	-0.054	-0.015	22.027	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	246	ILE	0	-0.017	-0.019	21.820	0.011	0.011	0.000	0.000	0.000	0.000
240	A	247	GLN	0	-0.034	-0.036	15.501	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	248	PRO	0	-0.003	0.013	17.719	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	249	THR	0	-0.076	-0.048	17.869	0.025	0.025	0.000	0.000	0.000	0.000
243	A	250	VAL	0	-0.011	-0.011	15.961	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	251	LEU	0	-0.015	0.003	17.827	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	252	PHE	0	0.027	0.001	13.367	0.005	0.005	0.000	0.000	0.000	0.000
246	A	253	HIS	0	-0.020	-0.022	16.640	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	254	LYS	1	0.927	0.973	16.589	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	255	MET	0	-0.011	0.007	15.427	0.009	0.009	0.000	0.000	0.000	0.000
249	A	256	VAL	0	0.004	0.001	18.094	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	257	PRO	0	-0.068	-0.023	21.324	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	258	LEU	0	0.057	0.029	21.127	0.002	0.002	0.000	0.000	0.000	0.000
252	A	259	LEU	0	-0.008	-0.016	24.238	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	260	SER	0	0.023	0.011	24.736	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.014	0.016	23.719	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	262	VAL	0	-0.019	-0.009	20.815	0.002	0.002	0.000	0.000	0.000	0.000
256	A	263	THR	0	-0.029	-0.025	18.059	0.002	0.002	0.000	0.000	0.000	0.000
257	A	264	LYS	1	0.872	0.947	18.104	0.024	0.024	0.000	0.000	0.000	0.000
258	A	265	PHE	0	0.014	-0.002	14.909	0.012	0.012	0.000	0.000	0.000	0.000
259	A	266	ASP	-1	-0.875	-0.940	17.265	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	267	ILE	0	-0.006	0.000	19.617	0.011	0.011	0.000	0.000	0.000	0.000
261	A	268	PRO	0	-0.015	-0.016	21.146	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	269	SER	0	0.024	0.006	24.299	0.001	0.001	0.000	0.000	0.000	0.000
263	A	270	ASP	-1	-0.870	-0.928	27.861	0.007	0.007	0.000	0.000	0.000	0.000
264	A	271	HIS	0	0.003	0.001	29.157	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	272	ASN	0	0.005	0.023	24.394	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	273	SER	0	-0.033	-0.030	26.293	0.002	0.002	0.000	0.000	0.000	0.000
267	A	274	ILE	0	0.036	0.013	28.354	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	275	LEU	0	-0.013	-0.004	29.593	0.003	0.003	0.000	0.000	0.000	0.000
269	A	276	LEU	0	-0.042	-0.021	29.650	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	277	SER	0	0.004	-0.010	33.155	0.001	0.001	0.000	0.000	0.000	0.000
271	A	278	ASP	-1	-0.809	-0.871	34.091	0.012	0.012	0.000	0.000	0.000	0.000
272	A	279	ASN	0	-0.026	-0.036	36.954	0.000	0.000	0.000	0.000	0.000	0.000
273	A	280	ALA	0	0.088	0.037	39.265	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	281	LYS	1	0.994	0.990	40.415	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	282	GLN	0	0.014	0.017	37.033	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	283	VAL	0	0.066	0.035	35.026	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	284	GLU	-1	-0.813	-0.894	36.145	0.005	0.005	0.000	0.000	0.000	0.000
278	A	285	ARG	1	0.910	0.963	36.996	0.000	0.000	0.000	0.000	0.000	0.000
279	A	286	LYS	1	0.766	0.856	32.356	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	287	ILE	0	0.048	0.031	32.269	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	288	ASN	0	0.039	0.006	34.598	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.849	0.911	36.754	0.004	0.004	0.000	0.000	0.000	0.000
283	A	290	LEU	0	-0.011	0.005	31.714	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	291	ALA	0	-0.016	0.012	30.111	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	292	PHE	0	-0.001	0.000	27.290	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	293	SER	0	-0.040	-0.046	29.742	0.003	0.003	0.000	0.000	0.000	0.000
287	A	294	GLY	0	0.016	0.004	29.594	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	295	GLY	0	0.002	-0.003	30.240	0.000	0.000	0.000	0.000	0.000	0.000
289	A	296	ARG	1	0.782	0.902	30.792	0.017	0.017	0.000	0.000	0.000	0.000
290	A	297	ASN	0	-0.028	-0.005	35.538	0.000	0.000	0.000	0.000	0.000	0.000
291	A	298	THR	0	-0.027	-0.040	37.986	0.002	0.002	0.000	0.000	0.000	0.000
292	A	299	THR	0	0.025	-0.025	40.045	0.000	0.000	0.000	0.000	0.000	0.000
293	A	300	GLU	-1	-0.837	-0.887	41.945	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	301	GLU	-1	-0.765	-0.864	37.074	-0.019	-0.019	0.000	0.000	0.000	0.000
295	A	302	HIS	0	-0.026	-0.017	35.492	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	303	LYS	1	0.811	0.890	38.240	0.005	0.005	0.000	0.000	0.000	0.000
297	A	304	LYS	1	0.797	0.881	40.346	0.011	0.011	0.000	0.000	0.000	0.000
298	A	305	LEU	0	-0.004	0.011	34.001	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	306	GLY	0	0.059	0.057	34.427	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	307	GLY	0	-0.007	0.002	33.494	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	308	GLN	0	-0.026	-0.027	27.920	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	309	CYS	0	0.021	0.002	28.505	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	310	ASP	-1	-0.800	-0.853	23.087	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	311	ILE	0	0.023	0.010	23.500	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	312	ASP	-1	-0.762	-0.820	25.460	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	313	VAL	0	0.010	0.018	25.508	0.004	0.004	0.000	0.000	0.000	0.000
307	A	314	SER	0	-0.009	-0.032	27.543	0.004	0.004	0.000	0.000	0.000	0.000
308	A	315	PHE	0	0.026	0.014	27.601	0.003	0.003	0.000	0.000	0.000	0.000
309	A	316	GLN	0	-0.034	-0.030	23.428	0.009	0.009	0.000	0.000	0.000	0.000
310	A	317	LEU	0	-0.010	-0.002	26.396	0.005	0.005	0.000	0.000	0.000	0.000
311	A	318	LEU	0	0.003	0.009	28.064	0.004	0.004	0.000	0.000	0.000	0.000
312	A	319	ASN	0	0.020	-0.003	25.814	0.003	0.003	0.000	0.000	0.000	0.000
313	A	320	ILE	0	-0.013	0.012	23.185	0.004	0.004	0.000	0.000	0.000	0.000
314	A	321	PHE	0	-0.009	-0.021	26.655	0.005	0.005	0.000	0.000	0.000	0.000
315	A	322	SER	0	-0.025	-0.001	30.264	0.001	0.001	0.000	0.000	0.000	0.000
316	A	323	SER	0	0.045	0.025	32.416	0.002	0.002	0.000	0.000	0.000	0.000
317	A	324	ASP	-1	-0.826	-0.910	34.549	0.022	0.022	0.000	0.000	0.000	0.000
318	A	325	ASN	0	0.041	-0.001	32.087	0.000	0.000	0.000	0.000	0.000	0.000
319	A	326	ALA	0	-0.013	0.014	34.665	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	327	GLN	0	0.057	0.020	35.789	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	328	VAL	0	0.008	0.014	31.009	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	329	LYS	1	0.824	0.898	32.839	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	330	ASP	-1	-0.827	-0.894	34.735	0.006	0.006	0.000	0.000	0.000	0.000
324	A	331	VAL	0	0.020	-0.001	34.184	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	332	GLU	-1	-0.857	-0.923	30.424	0.006	0.006	0.000	0.000	0.000	0.000
326	A	333	GLU	-1	-0.790	-0.861	33.196	0.003	0.003	0.000	0.000	0.000	0.000
327	A	334	LYS	1	0.836	0.897	35.601	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	335	TYR	0	-0.048	-0.055	31.884	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	336	SER	0	-0.012	-0.018	32.377	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	337	LYS	1	0.842	0.909	34.078	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	338	GLY	0	0.025	0.017	37.098	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	339	GLU	-1	-0.921	-0.950	38.743	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	340	LEU	0	-0.025	0.000	38.010	0.001	0.001	0.000	0.000	0.000	0.000
334	A	341	LEU	0	0.061	0.036	38.175	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	342	SER	0	0.053	0.015	35.781	0.002	0.002	0.000	0.000	0.000	0.000
336	A	343	GLY	0	0.004	0.003	37.007	0.001	0.001	0.000	0.000	0.000	0.000
337	A	344	GLU	-1	-0.867	-0.932	39.729	0.002	0.002	0.000	0.000	0.000	0.000
338	A	345	LEU	0	0.025	0.025	32.481	0.002	0.002	0.000	0.000	0.000	0.000
339	A	346	LYS	1	0.827	0.906	33.894	0.006	0.006	0.000	0.000	0.000	0.000
340	A	347	LYS	1	0.870	0.940	36.829	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	348	ILE	0	0.010	0.007	37.481	0.001	0.001	0.000	0.000	0.000	0.000
342	A	349	VAL	0	-0.007	-0.008	32.694	0.002	0.002	0.000	0.000	0.000	0.000
343	A	350	SER	0	-0.029	-0.027	35.871	0.002	0.002	0.000	0.000	0.000	0.000
344	A	351	ALA	0	-0.034	-0.007	37.973	0.001	0.001	0.000	0.000	0.000	0.000
345	A	352	SER	0	0.039	0.027	35.846	0.002	0.002	0.000	0.000	0.000	0.000
346	A	353	MET	0	0.016	-0.008	31.269	0.002	0.002	0.000	0.000	0.000	0.000
347	A	354	LYS	1	0.785	0.888	35.617	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	355	ASP	-1	-0.887	-0.938	39.059	0.017	0.017	0.000	0.000	0.000	0.000
349	A	356	PHE	0	-0.014	-0.002	30.965	0.001	0.001	0.000	0.000	0.000	0.000
350	A	357	ILE	0	-0.003	-0.003	33.125	0.002	0.002	0.000	0.000	0.000	0.000
351	A	358	VAL	0	-0.025	-0.013	36.944	0.001	0.001	0.000	0.000	0.000	0.000
352	A	359	ALA	0	0.008	0.007	38.681	0.000	0.000	0.000	0.000	0.000	0.000
353	A	360	TYR	0	-0.022	-0.009	33.610	0.001	0.001	0.000	0.000	0.000	0.000
354	A	361	ASP	-1	-0.875	-0.947	37.665	0.022	0.022	0.000	0.000	0.000	0.000
355	A	362	ALA	0	-0.057	-0.028	40.230	0.000	0.000	0.000	0.000	0.000	0.000
356	A	363	LYS	1	0.842	0.920	37.576	-0.037	-0.037	0.000	0.000	0.000	0.000
357	A	364	LYS	1	0.880	0.942	37.007	-0.028	-0.028	0.000	0.000	0.000	0.000
358	A	365	LYS	1	0.874	0.941	39.843	-0.019	-0.019	0.000	0.000	0.000	0.000
359	A	366	PRO	0	0.015	0.007	42.824	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	367	ILE	0	-0.022	0.017	39.423	0.000	0.000	0.000	0.000	0.000	0.000
361	A	368	THR	0	0.022	0.002	42.039	0.000	0.000	0.000	0.000	0.000	0.000
362	A	369	THR	0	-0.009	-0.032	43.463	0.002	0.002	0.000	0.000	0.000	0.000
363	A	370	ALA	0	-0.004	0.003	44.514	0.001	0.001	0.000	0.000	0.000	0.000
364	A	371	TYR	0	0.004	-0.007	41.244	0.000	0.000	0.000	0.000	0.000	0.000
365	A	372	LEU	0	0.008	0.005	38.298	0.001	0.001	0.000	0.000	0.000	0.000
366	A	373	LYS	1	0.947	0.962	41.836	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	374	ALA	0	0.018	0.020	44.288	0.001	0.001	0.000	0.000	0.000	0.000
368	A	375	TYR	0	0.018	-0.001	36.401	0.001	0.001	0.000	0.000	0.000	0.000
369	A	376	ILE	0	-0.011	-0.024	39.106	0.002	0.002	0.000	0.000	0.000	0.000
370	A	377	SER	0	-0.054	-0.028	41.282	0.001	0.001	0.000	0.000	0.000	0.000
371	A	378	LYS	1	0.841	0.894	42.528	-0.039	-0.039	0.000	0.000	0.000	0.000
372	A	379	THR	0	-0.030	-0.003	37.394	0.002	0.002	0.000	0.000	0.000	0.000
373	A	380	LYS	1	0.845	0.938	39.405	-0.041	-0.041	0.000	0.000	0.000	0.000
374	A	381	PHE	0	0.010	0.010	36.058	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)