FMO DATABASE

FMODB ID: JLRG9

Calculation Name: 5EQJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EQJ

Chain ID: A

ChEMBL ID:

UniProt ID: P46959

Base Structure: X-ray

Registration Date: 2023-06-26

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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5116315.848293
FMO2-HF: Nuclear repulsion	4980307.685791
FMO2-HF: Total energy	-136008.162502
FMO2-MP2: Total energy	-136403.816472

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:-6:HIS)

Summations of interaction energy for fragment #1(A:-6:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.201	-2.151	0.058	-1.274	-1.834	0.003

Interaction energy analysis for fragmet #1(A:-6:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.010

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	-4	HIS	0	-0.030	-0.007	2.676	-2.290	0.494	0.060	-1.238	-1.606	0.003
4	A	-3	SER	0	0.007	-0.010	4.354	-0.715	-0.559	-0.001	-0.034	-0.121	0.000
5	A	-2	GLN	0	-0.080	-0.031	6.608	0.140	0.140	0.000	0.000	0.000	0.000
6	A	-1	ASP	-1	-0.874	-0.933	5.722	0.085	0.085	0.000	0.000	0.000	0.000
7	A	0	PRO	0	-0.034	-0.014	4.692	-0.124	-0.014	-0.001	-0.002	-0.107	0.000
8	A	1	MET	0	0.024	0.019	6.350	0.009	0.009	0.000	0.000	0.000	0.000
9	A	2	ASN	0	0.045	0.029	9.399	-0.252	-0.252	0.000	0.000	0.000	0.000
10	A	3	ALA	0	0.066	0.030	11.463	0.103	0.103	0.000	0.000	0.000	0.000
11	A	4	LEU	0	-0.023	-0.002	13.107	0.060	0.060	0.000	0.000	0.000	0.000
12	A	5	THR	0	-0.061	-0.041	15.540	0.047	0.047	0.000	0.000	0.000	0.000
13	A	6	THR	0	-0.073	-0.046	13.861	0.075	0.075	0.000	0.000	0.000	0.000
14	A	7	ILE	0	-0.028	-0.003	15.011	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	8	ASP	-1	-0.812	-0.907	9.673	-0.143	-0.143	0.000	0.000	0.000	0.000
16	A	9	PHE	0	0.007	-0.018	10.281	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	10	ASN	0	-0.112	-0.086	10.098	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	11	GLN	0	0.024	0.041	10.852	-0.120	-0.120	0.000	0.000	0.000	0.000
19	A	12	HIS	0	-0.032	-0.027	14.600	0.116	0.116	0.000	0.000	0.000	0.000
20	A	13	VAL	0	0.024	0.011	17.580	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	14	ILE	0	-0.026	-0.001	20.219	0.023	0.023	0.000	0.000	0.000	0.000
22	A	15	VAL	0	0.011	0.008	23.890	0.011	0.011	0.000	0.000	0.000	0.000
23	A	16	ARG	1	0.785	0.877	26.149	0.130	0.130	0.000	0.000	0.000	0.000
24	A	17	LEU	0	0.026	0.011	29.626	0.011	0.011	0.000	0.000	0.000	0.000
25	A	18	PRO	0	0.026	0.016	32.264	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	19	SER	0	-0.097	-0.059	35.376	0.002	0.002	0.000	0.000	0.000	0.000
27	A	20	LYS	1	0.879	0.928	34.337	0.067	0.067	0.000	0.000	0.000	0.000
28	A	21	ASN	0	0.043	0.053	33.463	0.000	0.000	0.000	0.000	0.000	0.000
29	A	22	TYR	0	0.004	-0.007	28.211	0.009	0.009	0.000	0.000	0.000	0.000
30	A	23	LYS	1	0.891	0.945	27.698	0.099	0.099	0.000	0.000	0.000	0.000
31	A	24	ILE	0	0.034	0.029	22.211	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	25	VAL	0	-0.045	-0.030	21.151	0.017	0.017	0.000	0.000	0.000	0.000
33	A	26	GLU	-1	-0.791	-0.880	16.825	-0.214	-0.214	0.000	0.000	0.000	0.000
34	A	27	LEU	0	-0.006	0.002	15.744	0.048	0.048	0.000	0.000	0.000	0.000
35	A	28	LYS	1	0.879	0.940	15.072	0.130	0.130	0.000	0.000	0.000	0.000
36	A	29	PRO	0	0.028	0.016	12.478	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	30	ASN	0	-0.061	-0.015	15.275	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	31	THR	0	-0.029	-0.009	18.340	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	32	SER	0	0.050	0.029	20.867	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	33	VAL	0	0.008	0.010	22.425	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	34	SER	0	-0.015	-0.013	25.233	0.003	0.003	0.000	0.000	0.000	0.000
42	A	35	LEU	0	-0.010	-0.012	27.178	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	36	GLY	0	0.013	0.003	30.879	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	37	LYS	1	0.929	0.958	34.214	0.045	0.045	0.000	0.000	0.000	0.000
45	A	38	PHE	0	-0.048	-0.031	32.985	0.003	0.003	0.000	0.000	0.000	0.000
46	A	39	GLY	0	0.070	0.046	32.445	0.001	0.001	0.000	0.000	0.000	0.000
47	A	40	ALA	0	-0.011	-0.010	28.569	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	41	PHE	0	0.033	0.010	22.025	0.001	0.001	0.000	0.000	0.000	0.000
49	A	42	GLU	-1	-0.809	-0.919	20.431	0.102	0.102	0.000	0.000	0.000	0.000
50	A	43	VAL	0	-0.012	0.000	16.944	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	44	ASN	0	0.037	-0.013	16.526	0.000	0.000	0.000	0.000	0.000	0.000
52	A	45	ASP	-1	-0.917	-0.946	17.802	0.081	0.081	0.000	0.000	0.000	0.000
53	A	46	ILE	0	-0.071	-0.041	18.965	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	47	ILE	0	-0.026	-0.011	12.865	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	48	GLY	0	-0.001	-0.013	14.406	0.026	0.026	0.000	0.000	0.000	0.000
56	A	49	TYR	0	-0.063	-0.020	15.260	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	50	PRO	0	0.031	0.018	17.974	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	51	PHE	0	-0.007	-0.013	17.009	0.027	0.027	0.000	0.000	0.000	0.000
59	A	52	GLY	0	0.005	0.006	21.693	0.008	0.008	0.000	0.000	0.000	0.000
60	A	53	LEU	0	-0.047	-0.008	22.970	0.016	0.016	0.000	0.000	0.000	0.000
61	A	54	THR	0	-0.044	-0.047	25.971	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	55	PHE	0	0.032	0.013	21.991	0.008	0.008	0.000	0.000	0.000	0.000
63	A	56	GLU	-1	-0.859	-0.917	27.846	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	57	ILE	0	-0.021	-0.008	28.556	0.006	0.006	0.000	0.000	0.000	0.000
65	A	58	TYR	0	-0.040	-0.020	28.846	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	59	TYR	0	0.019	-0.011	31.954	0.003	0.003	0.000	0.000	0.000	0.000
67	A	60	ASP	-1	-0.848	-0.892	32.309	0.038	0.038	0.000	0.000	0.000	0.000
68	A	80	ILE	0	-0.034	-0.016	25.400	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	81	GLY	0	-0.055	-0.026	29.739	0.006	0.006	0.000	0.000	0.000	0.000
70	A	82	LYS	1	0.908	0.943	27.179	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	83	VAL	0	0.016	-0.007	23.827	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	84	ARG	1	0.805	0.889	26.459	0.004	0.004	0.000	0.000	0.000	0.000
73	A	85	LEU	0	0.014	0.019	24.746	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	86	LEU	0	-0.034	-0.015	28.413	0.002	0.002	0.000	0.000	0.000	0.000
75	A	189	LYS	1	0.962	0.986	34.108	0.025	0.025	0.000	0.000	0.000	0.000
76	A	190	TYR	0	0.013	-0.009	31.313	0.005	0.005	0.000	0.000	0.000	0.000
77	A	191	PHE	0	-0.012	-0.004	24.167	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	192	THR	0	0.015	0.023	27.164	0.010	0.010	0.000	0.000	0.000	0.000
79	A	193	VAL	0	0.014	0.029	20.945	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	194	GLU	-1	-0.809	-0.891	23.404	-0.154	-0.154	0.000	0.000	0.000	0.000
81	A	195	TYR	0	0.036	0.002	16.268	0.000	0.000	0.000	0.000	0.000	0.000
82	A	196	LEU	0	-0.030	-0.014	19.549	0.041	0.041	0.000	0.000	0.000	0.000
83	A	197	SER	0	0.059	0.036	20.452	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	198	SER	0	0.084	0.031	22.556	0.018	0.018	0.000	0.000	0.000	0.000
85	A	199	SER	0	-0.016	-0.025	24.527	0.014	0.014	0.000	0.000	0.000	0.000
86	A	200	ASN	0	-0.044	-0.030	24.492	0.034	0.034	0.000	0.000	0.000	0.000
87	A	201	LEU	0	0.030	0.030	23.048	0.020	0.020	0.000	0.000	0.000	0.000
88	A	202	LEU	0	0.019	0.009	26.029	0.015	0.015	0.000	0.000	0.000	0.000
89	A	203	GLN	0	-0.052	-0.033	29.419	0.011	0.011	0.000	0.000	0.000	0.000
90	A	204	PHE	0	-0.003	-0.012	27.585	0.015	0.015	0.000	0.000	0.000	0.000
91	A	205	LEU	0	-0.005	-0.007	27.901	0.013	0.013	0.000	0.000	0.000	0.000
92	A	206	ILE	0	-0.019	-0.011	31.163	0.012	0.012	0.000	0.000	0.000	0.000
93	A	207	ASP	-1	-0.826	-0.903	32.759	-0.107	-0.107	0.000	0.000	0.000	0.000
94	A	208	LYS	1	0.732	0.866	30.672	0.139	0.139	0.000	0.000	0.000	0.000
95	A	209	GLY	0	0.017	0.012	34.034	0.006	0.006	0.000	0.000	0.000	0.000
96	A	210	ASP	-1	-0.834	-0.895	32.417	-0.133	-0.133	0.000	0.000	0.000	0.000
97	A	211	ILE	0	0.031	0.007	34.992	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	212	GLN	0	0.020	-0.011	36.850	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	213	ARG	1	0.923	0.981	28.232	0.175	0.175	0.000	0.000	0.000	0.000
100	A	214	VAL	0	-0.024	-0.007	31.292	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	215	LEU	0	0.042	0.016	33.879	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	216	ASP	-1	-0.793	-0.891	37.231	-0.105	-0.105	0.000	0.000	0.000	0.000
103	A	217	MET	0	-0.008	0.036	32.132	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	218	SER	0	0.003	-0.029	35.356	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	219	GLN	0	0.051	0.021	30.758	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	220	GLU	-1	-0.853	-0.921	32.988	-0.136	-0.136	0.000	0.000	0.000	0.000
107	A	221	SER	0	-0.016	-0.020	35.517	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	222	MET	0	0.025	0.020	29.805	0.000	0.000	0.000	0.000	0.000	0.000
109	A	223	GLY	0	-0.007	-0.005	31.020	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	224	MET	0	-0.043	-0.025	32.072	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	225	LEU	0	0.032	0.013	31.025	0.000	0.000	0.000	0.000	0.000	0.000
112	A	226	LEU	0	-0.005	-0.003	27.092	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	227	ASN	0	0.000	0.004	30.649	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	228	LEU	0	-0.002	0.014	32.873	0.003	0.003	0.000	0.000	0.000	0.000
115	A	229	ALA	0	0.008	-0.006	31.714	0.005	0.005	0.000	0.000	0.000	0.000
116	A	230	ASN	0	-0.064	-0.032	31.949	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	231	ILE	0	-0.027	-0.001	25.792	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	232	GLN	0	-0.004	-0.012	26.001	0.010	0.010	0.000	0.000	0.000	0.000
119	A	233	SER	0	0.003	-0.014	20.836	0.009	0.009	0.000	0.000	0.000	0.000
120	A	234	GLU	-1	-0.799	-0.882	21.322	-0.452	-0.452	0.000	0.000	0.000	0.000
121	A	235	GLY	0	-0.021	0.014	23.907	0.014	0.014	0.000	0.000	0.000	0.000
122	A	236	ASN	0	-0.014	-0.018	24.828	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	237	TYR	0	0.007	0.009	25.893	0.020	0.020	0.000	0.000	0.000	0.000
124	A	238	LEU	0	0.017	0.031	27.839	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	239	CYS	0	-0.042	-0.022	28.196	0.004	0.004	0.000	0.000	0.000	0.000
126	A	240	MET	0	0.025	0.033	30.285	0.005	0.005	0.000	0.000	0.000	0.000
127	A	241	ASP	-1	-0.734	-0.862	27.803	-0.238	-0.238	0.000	0.000	0.000	0.000
128	A	242	GLU	-1	-0.743	-0.805	30.648	-0.145	-0.145	0.000	0.000	0.000	0.000
129	A	243	THR	0	-0.076	-0.070	29.778	0.003	0.003	0.000	0.000	0.000	0.000
130	A	244	GLY	0	0.007	0.007	28.483	0.002	0.002	0.000	0.000	0.000	0.000
131	A	245	GLY	0	0.013	-0.004	25.128	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	246	LEU	0	-0.013	-0.003	24.867	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	247	LEU	0	0.000	-0.004	26.235	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	248	VAL	0	0.026	-0.001	22.385	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	249	TYR	0	0.001	0.009	18.496	0.004	0.004	0.000	0.000	0.000	0.000
136	A	250	PHE	0	-0.020	-0.030	22.422	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	251	LEU	0	-0.006	-0.001	24.415	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	252	LEU	0	0.006	0.008	18.900	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	253	GLU	-1	-0.772	-0.850	18.161	-0.582	-0.582	0.000	0.000	0.000	0.000
140	A	254	ARG	1	0.832	0.921	20.604	0.255	0.255	0.000	0.000	0.000	0.000
141	A	255	MET	0	-0.062	-0.019	20.818	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	256	PHE	0	-0.008	-0.016	15.968	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	257	GLY	0	0.002	0.017	16.536	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	258	GLY	0	0.023	0.015	15.467	0.003	0.003	0.000	0.000	0.000	0.000
145	A	259	ASP	-1	-0.882	-0.939	11.229	-1.351	-1.351	0.000	0.000	0.000	0.000
146	A	260	ASN	0	-0.013	-0.027	8.650	0.050	0.050	0.000	0.000	0.000	0.000
147	A	261	GLU	-1	-0.948	-0.970	6.393	-3.667	-3.667	0.000	0.000	0.000	0.000
148	A	262	SER	0	0.008	0.018	9.732	0.254	0.254	0.000	0.000	0.000	0.000
149	A	263	LYS	1	0.896	0.935	11.956	0.732	0.732	0.000	0.000	0.000	0.000
150	A	264	SER	0	-0.048	-0.032	14.727	0.059	0.059	0.000	0.000	0.000	0.000
151	A	265	LYS	1	0.870	0.909	15.429	0.562	0.562	0.000	0.000	0.000	0.000
152	A	266	GLY	0	0.071	0.064	19.709	0.021	0.021	0.000	0.000	0.000	0.000
153	A	267	LYS	1	0.793	0.899	20.301	0.339	0.339	0.000	0.000	0.000	0.000
154	A	268	VAL	0	0.009	0.001	22.384	0.037	0.037	0.000	0.000	0.000	0.000
155	A	269	ILE	0	-0.004	-0.010	23.980	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	270	VAL	0	-0.028	-0.025	25.175	0.018	0.018	0.000	0.000	0.000	0.000
157	A	271	ILE	0	0.028	0.010	27.869	0.001	0.001	0.000	0.000	0.000	0.000
158	A	272	HIS	0	-0.071	-0.047	29.029	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	273	GLU	-1	-0.857	-0.948	32.381	-0.129	-0.129	0.000	0.000	0.000	0.000
160	A	274	ASN	0	-0.055	-0.012	33.165	0.015	0.015	0.000	0.000	0.000	0.000
161	A	275	GLU	-1	-0.865	-0.927	32.013	-0.147	-0.147	0.000	0.000	0.000	0.000
162	A	276	HIS	0	-0.063	-0.042	27.799	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	277	ALA	0	0.005	0.010	26.340	0.009	0.009	0.000	0.000	0.000	0.000
164	A	278	ASN	0	-0.035	-0.027	27.128	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	279	LEU	0	0.036	0.000	22.805	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	280	ASP	-1	-0.834	-0.906	22.877	-0.255	-0.255	0.000	0.000	0.000	0.000
167	A	281	LEU	0	-0.076	-0.041	23.003	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	282	LEU	0	0.029	0.011	19.098	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	283	LYS	1	0.877	0.959	18.219	0.188	0.188	0.000	0.000	0.000	0.000
170	A	284	PHE	0	-0.067	-0.052	18.174	0.008	0.008	0.000	0.000	0.000	0.000
171	A	285	ALA	0	0.016	0.019	17.300	0.009	0.009	0.000	0.000	0.000	0.000
172	A	286	ASN	0	0.007	0.023	13.154	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	287	TYR	0	-0.029	-0.043	12.480	-0.115	-0.115	0.000	0.000	0.000	0.000
174	A	288	SER	0	0.009	-0.002	8.585	0.059	0.059	0.000	0.000	0.000	0.000
175	A	289	GLU	-1	-0.901	-0.972	10.631	-0.563	-0.563	0.000	0.000	0.000	0.000
176	A	290	LYS	1	0.853	0.921	8.257	2.036	2.036	0.000	0.000	0.000	0.000
177	A	291	PHE	0	0.015	0.022	11.161	0.147	0.147	0.000	0.000	0.000	0.000
178	A	292	ILE	0	0.062	0.019	12.710	0.141	0.141	0.000	0.000	0.000	0.000
179	A	293	LYS	1	0.925	0.964	15.122	0.586	0.586	0.000	0.000	0.000	0.000
180	A	294	GLU	-1	-0.934	-0.974	12.311	-1.036	-1.036	0.000	0.000	0.000	0.000
181	A	295	HIS	1	0.829	0.923	14.464	0.810	0.810	0.000	0.000	0.000	0.000
182	A	296	VAL	0	0.028	0.030	18.576	0.053	0.053	0.000	0.000	0.000	0.000
183	A	297	HIS	0	-0.033	0.001	20.099	0.004	0.004	0.000	0.000	0.000	0.000
184	A	298	THR	0	0.007	0.017	23.537	0.004	0.004	0.000	0.000	0.000	0.000
185	A	299	ILE	0	-0.023	-0.016	26.225	0.002	0.002	0.000	0.000	0.000	0.000
186	A	300	SER	0	0.024	0.002	29.759	0.005	0.005	0.000	0.000	0.000	0.000
187	A	301	LEU	0	0.064	-0.003	32.848	0.001	0.001	0.000	0.000	0.000	0.000
188	A	302	LEU	0	0.006	0.017	35.999	0.003	0.003	0.000	0.000	0.000	0.000
189	A	303	ASP	-1	-0.868	-0.906	33.211	-0.153	-0.153	0.000	0.000	0.000	0.000
190	A	304	PHE	0	-0.041	-0.034	32.505	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	305	PHE	0	-0.064	-0.051	35.141	0.002	0.002	0.000	0.000	0.000	0.000
192	A	306	GLU	-1	-0.986	-0.983	38.497	-0.094	-0.094	0.000	0.000	0.000	0.000
193	A	307	PRO	0	-0.010	0.020	35.507	0.000	0.000	0.000	0.000	0.000	0.000
194	A	308	PRO	0	-0.017	-0.003	34.670	0.007	0.007	0.000	0.000	0.000	0.000
195	A	309	THR	0	0.017	-0.034	36.918	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	310	LEU	0	0.013	-0.007	34.674	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	311	GLN	0	0.013	0.005	37.386	0.003	0.003	0.000	0.000	0.000	0.000
198	A	312	GLU	-1	-0.749	-0.850	39.148	-0.096	-0.096	0.000	0.000	0.000	0.000
199	A	313	ILE	0	-0.073	-0.013	32.919	0.001	0.001	0.000	0.000	0.000	0.000
200	A	314	GLN	0	0.025	-0.009	35.750	0.004	0.004	0.000	0.000	0.000	0.000
201	A	315	SER	0	-0.069	-0.016	36.989	0.004	0.004	0.000	0.000	0.000	0.000
202	A	316	ARG	1	0.885	0.935	35.896	0.112	0.112	0.000	0.000	0.000	0.000
203	A	317	PHE	0	-0.085	-0.055	29.542	0.002	0.002	0.000	0.000	0.000	0.000
204	A	318	THR	0	0.046	0.037	34.046	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	319	PRO	0	-0.036	-0.016	29.657	0.004	0.004	0.000	0.000	0.000	0.000
206	A	320	LEU	0	-0.005	0.000	31.064	0.008	0.008	0.000	0.000	0.000	0.000
207	A	321	PRO	0	0.087	0.030	30.882	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	322	LYS	1	0.924	0.946	27.266	0.050	0.050	0.000	0.000	0.000	0.000
209	A	323	GLU	-1	-0.791	-0.858	27.854	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	324	GLU	-1	-0.716	-0.864	29.660	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	325	ALA	0	-0.063	-0.028	27.778	0.001	0.001	0.000	0.000	0.000	0.000
212	A	326	ARG	1	0.821	0.876	24.349	0.014	0.014	0.000	0.000	0.000	0.000
213	A	327	ALA	0	-0.009	0.007	25.609	0.009	0.009	0.000	0.000	0.000	0.000
214	A	328	LEU	0	-0.001	0.023	27.439	0.009	0.009	0.000	0.000	0.000	0.000
215	A	329	LYS	1	0.925	0.923	25.070	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	330	GLY	0	0.053	0.038	26.270	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	331	GLY	0	0.065	0.024	26.930	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	332	LYS	1	0.928	0.955	29.338	0.015	0.015	0.000	0.000	0.000	0.000
219	A	333	LYS	1	0.931	0.992	21.164	0.065	0.065	0.000	0.000	0.000	0.000
220	A	334	ASN	0	0.021	-0.002	23.680	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	335	SER	0	-0.067	-0.037	25.986	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	336	TYR	0	0.037	0.029	27.044	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	337	TYR	0	0.060	0.015	21.724	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	338	ARG	1	0.933	0.984	24.610	0.084	0.084	0.000	0.000	0.000	0.000
225	A	339	LYS	1	0.986	0.994	26.141	0.067	0.067	0.000	0.000	0.000	0.000
226	A	340	LEU	0	0.036	0.023	24.454	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	341	ARG	1	0.911	0.949	20.706	0.203	0.203	0.000	0.000	0.000	0.000
228	A	342	TRP	0	0.015	0.022	24.753	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	343	TYR	0	0.040	0.014	27.961	0.000	0.000	0.000	0.000	0.000	0.000
230	A	344	ASN	0	0.000	-0.015	23.080	0.010	0.010	0.000	0.000	0.000	0.000
231	A	345	THR	0	-0.029	-0.011	25.545	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	346	GLN	0	0.025	0.002	26.488	0.008	0.008	0.000	0.000	0.000	0.000
233	A	347	TRP	0	-0.043	-0.026	27.356	0.016	0.016	0.000	0.000	0.000	0.000
234	A	348	GLN	0	-0.009	-0.004	22.172	0.006	0.006	0.000	0.000	0.000	0.000
235	A	349	ILE	0	0.043	0.015	27.164	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	350	LEU	0	-0.026	0.016	30.202	0.007	0.007	0.000	0.000	0.000	0.000
237	A	351	GLU	-1	-0.922	-0.958	26.569	-0.228	-0.228	0.000	0.000	0.000	0.000
238	A	352	LEU	0	-0.051	-0.015	26.004	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	353	THR	0	-0.010	-0.006	30.439	0.006	0.006	0.000	0.000	0.000	0.000
240	A	354	GLY	0	0.007	0.021	33.863	0.011	0.011	0.000	0.000	0.000	0.000
241	A	355	GLU	-1	-0.960	-0.990	35.886	-0.113	-0.113	0.000	0.000	0.000	0.000
242	A	356	PHE	0	-0.059	-0.018	27.920	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	357	LEU	0	-0.031	-0.012	33.276	0.005	0.005	0.000	0.000	0.000	0.000
244	A	358	TYR	0	-0.016	-0.033	28.734	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	359	ASP	-1	-0.805	-0.918	29.399	-0.205	-0.205	0.000	0.000	0.000	0.000
246	A	360	GLY	0	0.025	-0.003	31.845	0.003	0.003	0.000	0.000	0.000	0.000
247	A	361	LEU	0	-0.040	-0.004	32.105	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	362	VAL	0	-0.006	-0.003	29.636	0.008	0.008	0.000	0.000	0.000	0.000
249	A	363	MET	0	-0.004	-0.004	32.465	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	364	ALA	0	0.006	0.002	32.855	0.008	0.008	0.000	0.000	0.000	0.000
251	A	365	THR	0	-0.038	-0.040	34.314	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	366	THR	0	-0.085	-0.085	36.800	0.007	0.007	0.000	0.000	0.000	0.000
253	A	367	LEU	0	0.014	0.017	38.017	0.008	0.008	0.000	0.000	0.000	0.000
254	A	368	HIS	0	-0.034	-0.034	41.246	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	369	LEU	0	0.049	0.014	39.996	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	370	PRO	0	-0.019	-0.004	43.384	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	371	THR	0	-0.023	-0.012	45.999	0.000	0.000	0.000	0.000	0.000	0.000
258	A	372	LEU	0	0.013	0.020	38.472	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	373	VAL	0	0.006	-0.023	40.006	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	374	PRO	0	0.006	-0.007	41.206	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	375	LYS	1	0.885	0.951	41.749	0.108	0.108	0.000	0.000	0.000	0.000
262	A	376	LEU	0	0.033	0.012	35.648	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	377	ALA	0	0.020	0.011	37.707	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	378	GLU	-1	-0.873	-0.914	39.662	-0.107	-0.107	0.000	0.000	0.000	0.000
265	A	379	LYS	1	0.882	0.957	35.364	0.142	0.142	0.000	0.000	0.000	0.000
266	A	380	ILE	0	-0.020	0.002	34.682	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	381	HIS	0	-0.008	-0.006	35.498	0.012	0.012	0.000	0.000	0.000	0.000
268	A	382	GLY	0	0.016	0.001	37.304	0.001	0.001	0.000	0.000	0.000	0.000
269	A	383	SER	0	-0.045	-0.043	38.737	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	384	ARG	1	0.807	0.932	32.946	0.168	0.168	0.000	0.000	0.000	0.000
271	A	385	PRO	0	0.017	0.025	34.308	0.008	0.008	0.000	0.000	0.000	0.000
272	A	386	ILE	0	-0.016	-0.019	35.790	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	387	VAL	0	-0.020	-0.017	34.962	0.008	0.008	0.000	0.000	0.000	0.000
274	A	388	CYS	0	-0.029	-0.010	35.913	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	389	TYR	0	-0.034	-0.040	35.829	0.007	0.007	0.000	0.000	0.000	0.000
276	A	390	GLY	0	0.040	0.015	37.736	0.000	0.000	0.000	0.000	0.000	0.000
277	A	391	GLN	0	-0.020	-0.004	40.221	0.007	0.007	0.000	0.000	0.000	0.000
278	A	392	PHE	0	0.018	-0.001	41.615	0.004	0.004	0.000	0.000	0.000	0.000
279	A	393	LYS	1	0.932	0.960	45.221	0.077	0.077	0.000	0.000	0.000	0.000
280	A	394	GLU	-1	-0.851	-0.933	46.879	-0.081	-0.081	0.000	0.000	0.000	0.000
281	A	395	THR	0	0.048	0.028	43.974	0.001	0.001	0.000	0.000	0.000	0.000
282	A	396	LEU	0	0.000	-0.001	41.704	0.000	0.000	0.000	0.000	0.000	0.000
283	A	397	LEU	0	-0.038	-0.014	45.716	0.000	0.000	0.000	0.000	0.000	0.000
284	A	398	GLU	-1	-0.845	-0.911	48.919	-0.082	-0.082	0.000	0.000	0.000	0.000
285	A	399	LEU	0	-0.005	0.000	42.609	0.001	0.001	0.000	0.000	0.000	0.000
286	A	400	ALA	0	0.023	-0.001	47.156	0.000	0.000	0.000	0.000	0.000	0.000
287	A	401	HIS	0	-0.008	-0.013	48.237	0.001	0.001	0.000	0.000	0.000	0.000
288	A	402	THR	0	-0.036	-0.011	48.530	0.003	0.003	0.000	0.000	0.000	0.000
289	A	403	LEU	0	-0.034	-0.034	43.875	0.000	0.000	0.000	0.000	0.000	0.000
290	A	404	TYR	0	-0.035	0.002	48.353	0.000	0.000	0.000	0.000	0.000	0.000
291	A	405	SER	0	-0.034	-0.012	51.315	0.002	0.002	0.000	0.000	0.000	0.000
292	A	406	ASP	-1	-0.795	-0.868	47.709	-0.092	-0.092	0.000	0.000	0.000	0.000
293	A	407	LEU	0	0.030	-0.001	49.117	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	408	ARG	1	0.759	0.850	44.804	0.098	0.098	0.000	0.000	0.000	0.000
295	A	409	PHE	0	-0.034	-0.007	41.896	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	410	LEU	0	-0.006	-0.003	44.673	0.005	0.005	0.000	0.000	0.000	0.000
297	A	411	ALA	0	-0.019	-0.019	45.369	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	412	PRO	0	0.057	0.024	45.119	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	413	SER	0	-0.038	-0.012	44.619	0.006	0.006	0.000	0.000	0.000	0.000
300	A	414	ILE	0	-0.018	-0.001	44.164	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	415	LEU	0	-0.030	-0.019	41.209	0.003	0.003	0.000	0.000	0.000	0.000
302	A	416	GLU	-1	-0.821	-0.913	42.645	-0.093	-0.093	0.000	0.000	0.000	0.000
303	A	417	THR	0	-0.031	-0.003	38.225	0.004	0.004	0.000	0.000	0.000	0.000
304	A	418	ARG	1	0.845	0.913	40.977	0.102	0.102	0.000	0.000	0.000	0.000
305	A	419	CYS	0	-0.005	0.010	37.790	0.004	0.004	0.000	0.000	0.000	0.000
306	A	420	ARG	1	0.972	0.975	40.948	0.073	0.073	0.000	0.000	0.000	0.000
307	A	421	PRO	0	0.047	0.023	39.593	0.002	0.002	0.000	0.000	0.000	0.000
308	A	422	TYR	0	0.041	0.015	41.964	0.005	0.005	0.000	0.000	0.000	0.000
309	A	423	GLN	0	0.009	0.031	42.888	0.000	0.000	0.000	0.000	0.000	0.000
310	A	424	SER	0	-0.010	-0.031	41.607	0.002	0.002	0.000	0.000	0.000	0.000
311	A	425	ILE	0	0.011	0.013	43.190	0.000	0.000	0.000	0.000	0.000	0.000
312	A	426	ARG	1	1.014	0.986	45.212	0.045	0.045	0.000	0.000	0.000	0.000
313	A	427	GLY	0	0.016	0.013	47.618	0.002	0.002	0.000	0.000	0.000	0.000
314	A	428	LYS	1	0.932	0.966	49.481	0.039	0.039	0.000	0.000	0.000	0.000
315	A	429	LEU	0	0.016	0.024	46.390	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	430	HIS	1	0.868	0.921	48.272	0.056	0.056	0.000	0.000	0.000	0.000
317	A	431	PRO	0	0.049	0.028	46.662	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	432	LEU	0	-0.026	-0.006	41.567	0.004	0.004	0.000	0.000	0.000	0.000
319	A	433	MET	0	-0.024	-0.021	46.257	0.000	0.000	0.000	0.000	0.000	0.000
320	A	434	THR	0	0.016	0.015	47.313	0.001	0.001	0.000	0.000	0.000	0.000
321	A	435	MET	0	-0.023	-0.011	41.848	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	436	LYS	1	0.839	0.913	38.798	0.110	0.110	0.000	0.000	0.000	0.000
323	A	437	GLY	0	0.030	0.017	43.347	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	438	GLY	0	0.025	0.012	42.665	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	439	GLY	0	0.003	-0.003	39.107	0.001	0.001	0.000	0.000	0.000	0.000
326	A	440	GLY	0	0.002	0.024	39.036	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	441	TYR	0	-0.057	-0.036	40.899	0.004	0.004	0.000	0.000	0.000	0.000
328	A	442	LEU	0	-0.005	0.000	36.438	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	443	MET	0	-0.012	0.014	40.264	0.008	0.008	0.000	0.000	0.000	0.000
330	A	444	TRP	0	0.002	-0.012	37.678	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	445	CYS	0	0.009	0.020	40.400	0.008	0.008	0.000	0.000	0.000	0.000
332	A	446	HIS	0	0.040	0.021	38.847	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	447	ARG	1	0.901	0.969	39.489	0.127	0.127	0.000	0.000	0.000	0.000
334	A	448	VAL	0	-0.024	-0.022	41.428	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	449	ILE	0	0.008	-0.012	42.137	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	450	PRO	0	-0.015	0.002	46.052	0.002	0.002	0.000	0.000	0.000	0.000
337	A	451	ALA	0	0.014	0.019	49.825	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:HIS)