FMO DATABASE

FMODB ID: 1NRJZ

Calculation Name: 1XIX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XIX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9EY50

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:

Apendix: None

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	335
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5342812.318489
FMO2-HF: Nuclear repulsion	5208329.120827
FMO2-HF: Total energy	-134483.197662
FMO2-MP2: Total energy	-134874.427265

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:1:PRO)

Summations of interaction energy for fragment #1(A:1: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.
-3.71	4.18	10.005	-6.343	-11.551	-0.043

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.013

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	3	LEU	0	-0.022	-0.014	3.794	-0.962	1.356	-0.010	-1.120	-1.188	0.006
4	A	4	ASN	0	0.008	0.008	5.577	0.411	0.411	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.035	-0.007	8.181	0.043	0.043	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.066	-0.031	11.194	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.892	-0.936	9.595	-0.155	-0.155	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.010	-0.025	11.296	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.006	0.009	11.624	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.010	0.007	7.010	-0.060	-0.060	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.008	-0.011	8.954	-0.209	-0.209	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.912	-0.957	10.790	-0.512	-0.512	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.840	0.913	4.710	1.190	1.244	-0.001	0.000	-0.052	0.000
14	A	14	TYR	0	0.023	-0.008	6.986	-0.082	-0.082	0.000	0.000	0.000	0.000
15	A	15	GLH	0	-0.016	-0.055	9.682	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.915	-0.947	12.565	-0.523	-0.523	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.050	0.041	10.270	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.076	-0.041	10.810	0.089	0.089	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.846	0.916	13.822	0.544	0.544	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.073	-0.043	16.044	0.085	0.085	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.040	0.052	14.170	0.072	0.072	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.041	-0.019	16.304	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.004	-0.015	15.656	0.038	0.038	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.015	0.019	16.291	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.031	-0.028	17.106	0.081	0.081	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.058	0.024	18.006	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.069	-0.057	18.939	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.008	0.008	13.017	-0.132	-0.132	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.766	-0.798	14.197	-0.648	-0.648	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.037	0.018	10.969	0.059	0.059	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.057	-0.032	15.082	0.062	0.062	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.011	-0.009	18.085	0.080	0.080	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.044	0.018	16.226	0.045	0.045	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.927	0.966	17.354	0.429	0.429	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.005	0.013	20.806	0.039	0.039	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.867	0.946	20.690	0.289	0.289	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.024	0.001	21.491	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.024	-0.007	22.861	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.024	-0.004	19.482	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.839	-0.886	15.533	-0.204	-0.204	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.017	-0.004	13.814	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.016	0.010	9.155	0.057	0.057	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.841	-0.925	8.500	-1.052	-1.052	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.001	0.007	3.626	-0.495	-0.233	0.000	-0.065	-0.197	0.000
45	A	45	TYR	0	-0.026	-0.024	2.741	-1.808	1.624	1.610	-1.401	-3.641	-0.010
46	A	46	LEU	0	-0.005	0.004	2.240	-6.682	-5.791	4.469	-2.210	-3.149	-0.025
47	A	47	GLU	-1	-0.823	-0.909	3.725	-1.530	-0.895	0.009	-0.106	-0.538	-0.001
48	A	48	ASP	-1	-0.845	-0.919	5.508	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.940	-0.979	8.191	0.143	0.143	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.094	-0.054	10.800	0.102	0.102	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.007	0.012	7.112	0.035	0.035	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.052	-0.026	7.423	-0.187	-0.187	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.024	-0.012	5.662	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.015	-0.006	6.986	0.229	0.229	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.021	-0.009	7.243	0.212	0.212	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.025	0.014	6.444	-0.714	-0.714	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.009	0.003	7.650	0.504	0.504	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.005	-0.004	8.799	-0.299	-0.299	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.042	-0.012	8.650	0.247	0.247	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.013	-0.011	12.917	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.016	-0.024	13.920	0.036	0.036	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.015	-0.003	17.758	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.885	-0.955	21.510	-0.109	-0.109	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.013	-0.011	23.706	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.063	-0.038	26.453	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.009	0.003	26.027	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.923	-0.960	25.160	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.868	0.942	20.347	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.891	0.956	18.727	0.129	0.129	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.007	0.000	19.904	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.024	0.018	14.521	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.072	-0.075	16.638	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.042	0.023	13.172	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.067	-0.035	15.207	0.020	0.020	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.850	0.918	17.666	0.237	0.237	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.031	0.043	14.436	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.041	-0.030	10.988	0.075	0.075	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.015	-0.019	11.700	0.127	0.127	0.000	0.000	0.000	0.000
79	A	79	MET	0	0.021	-0.013	11.546	-0.191	-0.191	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.843	-0.885	13.649	-0.243	-0.243	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.007	-0.024	14.870	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.052	-0.043	16.417	0.036	0.036	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.903	-0.935	15.071	-0.197	-0.197	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.016	-0.038	14.985	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.886	-0.929	14.726	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.045	-0.019	9.136	0.037	0.037	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.018	10.242	-0.106	-0.106	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.746	-0.838	10.754	-0.151	-0.151	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.961	0.995	6.220	-0.172	-0.172	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.002	0.006	5.351	0.096	0.096	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.011	-0.017	6.769	-0.208	-0.208	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.937	-0.971	8.603	0.289	0.289	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.957	-0.984	2.784	11.154	11.452	3.928	-1.441	-2.786	-0.013
94	A	94	ALA	0	-0.034	-0.026	5.449	-0.136	-0.136	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.004	-0.015	7.607	0.125	0.125	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.935	0.975	5.112	-2.898	-2.898	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.019	-0.009	6.216	0.050	0.050	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.072	-0.038	7.922	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.953	-0.971	10.965	0.308	0.308	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.008	0.004	12.537	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.806	0.866	13.439	0.108	0.108	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.017	0.002	16.119	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.042	0.014	17.974	0.020	0.020	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.034	-0.019	18.306	0.018	0.018	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.025	0.023	11.390	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.791	0.880	15.697	0.197	0.197	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.007	-0.003	14.709	-0.059	-0.059	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.753	-0.848	17.015	-0.280	-0.280	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.012	0.024	17.307	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.788	-0.887	19.243	-0.235	-0.235	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.002	0.006	20.586	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.036	-0.029	22.790	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.029	-0.022	25.471	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.011	-0.017	26.988	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.856	-0.922	27.820	-0.083	-0.083	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.931	-0.969	25.911	-0.113	-0.113	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.073	0.048	19.190	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.042	0.023	23.585	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.033	-0.016	24.947	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.024	0.025	20.994	0.011	0.011	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.024	-0.016	18.783	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.018	-0.009	21.067	0.014	0.014	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.914	-0.951	23.505	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	124	HIS	1	0.711	0.839	17.169	0.062	0.062	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.038	-0.015	18.776	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.112	-0.074	14.268	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.007	-0.001	20.173	0.014	0.014	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.037	-0.041	22.285	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.798	0.889	24.135	0.136	0.136	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.033	-0.022	25.968	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.810	0.888	28.557	0.103	0.103	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.015	0.012	28.625	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.026	-0.008	29.351	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.047	-0.025	32.358	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.879	-0.927	33.205	-0.097	-0.097	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.015	0.007	34.077	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.019	-0.021	35.176	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.036	-0.032	32.314	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	HIS	1	0.915	0.952	30.941	0.074	0.074	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.050	0.076	30.451	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.040	-0.036	26.294	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.045	-0.021	22.640	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.039	-0.015	23.278	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.007	0.039	26.457	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.942	0.956	26.933	0.122	0.122	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.005	0.019	28.665	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.032	-0.027	28.164	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.030	0.013	31.298	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.005	0.002	28.886	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.027	-0.012	32.172	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.846	-0.911	32.048	-0.161	-0.161	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.010	-0.009	32.538	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.014	-0.023	30.295	0.008	0.008	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.838	0.919	33.639	0.124	0.124	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.085	-0.049	36.773	0.010	0.010	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.024	0.015	36.539	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.910	-0.955	37.623	-0.089	-0.089	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.093	-0.038	38.972	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.950	0.985	39.666	0.076	0.076	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.017	-0.010	41.183	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.064	0.023	40.814	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.058	-0.043	41.788	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.884	-0.940	42.948	-0.081	-0.081	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.026	0.035	38.407	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.057	-0.019	39.680	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.038	0.012	45.018	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.076	-0.002	48.417	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.943	0.976	50.812	0.062	0.062	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.029	0.003	44.957	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.932	0.984	47.514	0.074	0.074	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.045	-0.025	49.125	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.874	0.937	48.274	0.074	0.074	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.096	0.050	43.939	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.939	0.970	47.627	0.069	0.069	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.884	0.961	50.443	0.066	0.066	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.064	0.044	47.669	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.067	0.034	44.691	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.868	0.946	50.784	0.062	0.062	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.960	-0.984	53.811	-0.057	-0.057	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.017	0.000	53.918	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.089	-0.031	47.510	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.938	-0.970	47.997	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.034	-0.030	41.468	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	HIS	1	0.828	0.939	41.654	0.095	0.095	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.019	-0.031	37.120	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.055	0.041	35.809	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.064	0.028	29.578	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.013	-0.015	33.201	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.063	0.013	35.892	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.065	0.029	36.909	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.829	-0.888	37.255	-0.115	-0.115	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.022	-0.007	33.458	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.900	-0.947	36.889	-0.099	-0.099	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.878	-0.944	40.068	-0.091	-0.091	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.016	-0.004	34.815	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.030	0.011	36.378	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.986	1.006	39.204	0.076	0.076	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.047	-0.025	40.978	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.031	-0.006	34.138	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.015	-0.001	39.833	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.001	41.558	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.063	-0.022	40.374	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.018	-0.011	39.939	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.927	-0.962	41.777	-0.069	-0.069	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.761	0.881	45.113	0.081	0.081	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.094	-0.052	42.892	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.003	0.016	44.233	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.054	-0.014	38.239	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.019	-0.015	36.046	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.020	0.000	36.188	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.918	0.963	28.112	0.173	0.173	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.048	0.018	32.298	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.093	0.037	33.289	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.845	-0.940	31.011	-0.124	-0.124	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.096	-0.041	26.290	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.026	-0.006	28.338	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	217	GLN	0	0.028	0.023	30.060	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.849	0.937	25.206	0.190	0.190	0.000	0.000	0.000	0.000
219	A	219	MET	0	-0.029	-0.014	25.396	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.063	-0.066	26.047	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.057	-0.013	26.227	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.068	-0.023	21.692	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.019	-0.009	20.469	-0.024	-0.024	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.751	-0.868	24.506	-0.227	-0.227	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.029	-0.030	26.854	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.941	-0.959	27.401	-0.173	-0.173	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.054	-0.014	23.495	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.041	-0.005	26.550	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.868	0.945	28.813	0.168	0.168	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.023	-0.007	32.521	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.007	-0.016	34.062	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.001	-0.007	38.482	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.000	0.001	41.884	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.861	-0.957	44.997	-0.079	-0.079	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.892	0.946	48.452	0.059	0.059	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.952	-0.979	52.061	-0.053	-0.053	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.036	0.027	51.880	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.912	0.966	51.860	0.059	0.059	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.055	0.034	44.151	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.070	-0.030	47.133	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.023	-0.029	43.146	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.013	0.025	39.426	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.014	-0.005	36.789	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.037	0.001	30.832	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.007	-0.011	30.998	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.010	-0.013	25.269	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.936	0.989	25.829	0.234	0.234	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.024	-0.046	17.040	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.065	0.049	20.772	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.855	0.930	21.405	0.275	0.275	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.823	0.894	23.748	0.301	0.301	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.013	0.027	26.050	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.018	-0.030	23.552	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.013	-0.010	28.858	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.026	-0.005	25.746	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.014	0.005	27.454	0.007	0.007	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.002	-0.008	33.498	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.040	0.021	37.269	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.060	-0.044	40.520	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	MET	0	0.028	0.024	44.252	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.802	-0.888	47.375	-0.068	-0.068	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.055	-0.026	50.209	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.043	-0.029	51.752	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.103	0.043	47.849	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.007	-0.002	49.614	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.006	-0.012	48.538	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.077	0.035	46.027	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.027	0.008	42.661	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	TYR	0	-0.059	-0.039	42.220	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.019	0.017	43.414	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.024	0.016	38.689	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	GLN	0	0.033	0.028	36.712	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.021	-0.014	38.804	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.903	-0.956	39.679	-0.105	-0.105	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.077	-0.003	34.750	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.013	-0.010	34.987	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.003	-0.014	36.263	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	TRP	0	0.018	0.014	29.764	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.020	0.005	32.001	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.036	-0.011	32.822	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.856	-0.916	35.221	-0.119	-0.119	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.115	-0.072	30.040	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.068	-0.026	30.239	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.021	-0.001	27.377	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.814	-0.907	27.044	-0.192	-0.192	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.077	-0.041	26.333	0.013	0.013	0.000	0.000	0.000	0.000
287	A	287	TYR	0	0.040	0.001	29.554	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.809	-0.909	27.684	-0.195	-0.195	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.015	-0.023	30.615	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.021	0.010	30.105	0.006	0.006	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.025	-0.009	30.942	0.007	0.007	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.129	-0.060	32.112	0.005	0.005	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.904	-0.954	34.463	-0.100	-0.100	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.019	0.011	36.608	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.930	-0.969	38.417	-0.093	-0.093	0.000	0.000	0.000	0.000
296	A	296	SER	0	0.047	0.016	39.885	0.006	0.006	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.031	-0.030	43.347	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.975	-0.981	45.484	-0.061	-0.061	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.750	-0.863	39.270	-0.098	-0.098	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.022	-0.018	41.871	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.030	-0.017	36.086	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.024	0.018	38.943	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.020	-0.008	40.147	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.044	-0.027	39.231	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.918	0.948	33.947	0.137	0.137	0.000	0.000	0.000	0.000
306	A	306	HIS	0	0.047	0.040	39.336	0.003	0.003	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.181	-0.090	41.242	0.005	0.005	0.000	0.000	0.000	0.000
308	A	308	PHE	0	-0.015	-0.024	39.055	0.004	0.004	0.000	0.000	0.000	0.000
309	A	309	VAL	0	0.040	0.041	35.595	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.805	0.895	38.786	0.088	0.088	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.860	-0.910	37.011	-0.103	-0.103	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.014	0.003	36.694	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.006	-0.002	34.570	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.932	0.976	27.375	0.184	0.184	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.741	-0.856	29.873	-0.117	-0.117	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.020	-0.016	24.420	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	ILE	0	0.041	0.015	21.441	0.018	0.018	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.021	-0.008	24.214	0.017	0.017	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.808	-0.905	21.571	-0.201	-0.201	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.016	0.023	17.871	0.033	0.033	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.700	-0.826	18.282	-0.203	-0.203	0.000	0.000	0.000	0.000
322	A	322	LYS	1	1.002	1.010	13.937	0.034	0.034	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.020	-0.026	17.218	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.036	-0.012	14.763	0.024	0.024	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.864	-0.915	18.710	0.038	0.038	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.006	-0.023	22.143	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.946	-0.955	24.927	0.005	0.005	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.082	0.034	24.534	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	329	TYR	0	-0.082	-0.070	22.785	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.007	0.006	25.355	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.996	-0.996	28.909	-0.027	-0.027	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.054	-0.038	25.672	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.053	-0.005	24.632	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.866	0.924	28.079	0.056	0.056	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.918	-0.951	30.816	-0.080	-0.080	0.000	0.000	0.000	0.000

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