FMO DATABASE

FMODB ID: N97QQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5112547.892105
FMO2-HF: Nuclear repulsion	4976541.104891
FMO2-HF: Total energy	-136006.787214
FMO2-MP2: Total energy	-136402.372041

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.
-6.984	-3.878	0.058	-1.325	-1.84	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 : 0.026 / q_NPA : -0.008

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	-0.028	-0.009	2.694	-2.283	0.565	0.060	-1.291	-1.617	0.003
4	A	-3	SER	0	-0.001	-0.011	4.357	-0.791	-0.640	-0.001	-0.033	-0.118	0.000
5	A	-2	GLN	0	-0.085	-0.033	6.576	0.165	0.165	0.000	0.000	0.000	0.000
6	A	-1	ASP	-1	-0.869	-0.932	5.715	-0.243	-0.243	0.000	0.000	0.000	0.000
7	A	0	PRO	0	-0.033	-0.015	4.762	-0.080	0.027	-0.001	-0.001	-0.105	0.000
8	A	1	MET	0	0.028	0.021	6.336	0.091	0.091	0.000	0.000	0.000	0.000
9	A	2	ASN	0	0.037	0.019	9.385	-0.282	-0.282	0.000	0.000	0.000	0.000
10	A	3	ALA	0	0.055	0.019	11.457	0.126	0.126	0.000	0.000	0.000	0.000
11	A	4	LEU	0	-0.022	-0.001	13.117	0.088	0.088	0.000	0.000	0.000	0.000
12	A	5	THR	0	-0.058	-0.034	15.553	0.064	0.064	0.000	0.000	0.000	0.000
13	A	6	THR	0	-0.066	-0.034	13.897	0.093	0.093	0.000	0.000	0.000	0.000
14	A	7	ILE	0	-0.030	-0.004	15.002	-0.062	-0.062	0.000	0.000	0.000	0.000
15	A	8	ASP	-1	-0.809	-0.909	9.665	-0.377	-0.377	0.000	0.000	0.000	0.000
16	A	9	PHE	0	-0.002	-0.020	10.141	0.009	0.009	0.000	0.000	0.000	0.000
17	A	10	ASN	0	-0.099	-0.079	9.902	-0.089	-0.089	0.000	0.000	0.000	0.000
18	A	11	GLN	0	0.026	0.039	11.269	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	12	HIS	0	-0.015	-0.020	14.633	0.130	0.130	0.000	0.000	0.000	0.000
20	A	13	VAL	0	0.024	0.013	17.795	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	14	ILE	0	-0.018	-0.003	20.217	0.030	0.030	0.000	0.000	0.000	0.000
22	A	15	VAL	0	0.019	0.011	23.923	0.008	0.008	0.000	0.000	0.000	0.000
23	A	16	ARG	1	0.837	0.915	26.149	0.162	0.162	0.000	0.000	0.000	0.000
24	A	17	LEU	0	0.011	0.002	29.628	0.011	0.011	0.000	0.000	0.000	0.000
25	A	18	PRO	0	0.022	0.016	32.264	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	19	SER	0	-0.104	-0.069	35.375	0.003	0.003	0.000	0.000	0.000	0.000
27	A	20	LYS	1	0.887	0.932	34.378	0.089	0.089	0.000	0.000	0.000	0.000
28	A	21	ASN	0	0.057	0.069	34.022	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	22	TYR	0	0.003	-0.008	28.694	0.006	0.006	0.000	0.000	0.000	0.000
30	A	23	LYS	1	0.901	0.945	27.671	0.116	0.116	0.000	0.000	0.000	0.000
31	A	24	ILE	0	0.030	0.028	22.264	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	25	VAL	0	-0.041	-0.027	20.920	0.022	0.022	0.000	0.000	0.000	0.000
33	A	26	GLU	-1	-0.871	-0.934	16.639	-0.226	-0.226	0.000	0.000	0.000	0.000
34	A	27	LEU	0	-0.018	-0.004	15.709	0.055	0.055	0.000	0.000	0.000	0.000
35	A	28	LYS	1	0.946	0.992	15.062	0.094	0.094	0.000	0.000	0.000	0.000
36	A	29	PRO	0	0.035	0.037	12.546	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	30	ASN	0	-0.062	-0.017	15.293	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	31	THR	0	-0.027	-0.028	18.358	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	32	SER	0	0.035	0.026	20.882	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	33	VAL	0	0.015	0.008	22.466	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	34	SER	0	-0.024	-0.014	25.242	0.002	0.002	0.000	0.000	0.000	0.000
42	A	35	LEU	0	-0.002	-0.012	27.193	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	36	GLY	0	0.008	0.000	30.872	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	37	LYS	1	0.934	0.961	34.206	0.057	0.057	0.000	0.000	0.000	0.000
45	A	38	PHE	0	-0.048	-0.031	32.947	0.003	0.003	0.000	0.000	0.000	0.000
46	A	39	GLY	0	0.076	0.050	32.454	0.000	0.000	0.000	0.000	0.000	0.000
47	A	40	ALA	0	-0.017	-0.014	28.515	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	41	PHE	0	0.024	0.007	22.011	0.002	0.002	0.000	0.000	0.000	0.000
49	A	42	GLU	-1	-0.817	-0.919	20.666	0.082	0.082	0.000	0.000	0.000	0.000
50	A	43	VAL	0	-0.010	0.001	16.941	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	44	ASN	0	0.057	-0.009	16.767	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	45	ASP	-1	-0.912	-0.944	17.814	0.049	0.049	0.000	0.000	0.000	0.000
53	A	46	ILE	0	-0.077	-0.046	18.863	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	47	ILE	0	-0.018	-0.002	12.779	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	48	GLY	0	-0.004	-0.016	14.403	0.028	0.028	0.000	0.000	0.000	0.000
56	A	49	TYR	0	-0.073	-0.021	15.260	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	50	PRO	0	0.037	0.021	17.969	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	51	PHE	0	-0.007	-0.010	17.339	0.034	0.034	0.000	0.000	0.000	0.000
59	A	52	GLY	0	0.008	0.008	21.685	0.009	0.009	0.000	0.000	0.000	0.000
60	A	53	LEU	0	-0.045	-0.006	22.917	0.021	0.021	0.000	0.000	0.000	0.000
61	A	54	THR	0	-0.041	-0.047	25.967	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	55	PHE	0	0.024	0.012	22.106	0.009	0.009	0.000	0.000	0.000	0.000
63	A	56	GLU	-1	-0.880	-0.951	27.848	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	57	ILE	0	-0.038	-0.014	28.570	0.005	0.005	0.000	0.000	0.000	0.000
65	A	58	TYR	0	-0.048	-0.020	29.107	0.000	0.000	0.000	0.000	0.000	0.000
66	A	59	TYR	0	-0.003	-0.020	31.964	0.001	0.001	0.000	0.000	0.000	0.000
67	A	60	ASP	-1	-0.905	-0.944	32.809	0.023	0.023	0.000	0.000	0.000	0.000
68	A	80	ILE	0	-0.055	-0.039	25.507	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	81	GLY	0	-0.021	0.000	29.733	0.006	0.006	0.000	0.000	0.000	0.000
70	A	82	LYS	1	0.963	0.990	27.190	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	83	VAL	0	0.030	0.005	23.757	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	84	ARG	1	0.843	0.925	26.467	0.024	0.024	0.000	0.000	0.000	0.000
73	A	85	LEU	0	0.021	0.022	24.941	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	86	LEU	0	-0.043	-0.017	28.414	0.004	0.004	0.000	0.000	0.000	0.000
75	A	189	LYS	1	0.981	0.983	33.836	0.039	0.039	0.000	0.000	0.000	0.000
76	A	190	TYR	0	-0.002	-0.006	31.315	0.002	0.002	0.000	0.000	0.000	0.000
77	A	191	PHE	0	0.006	0.002	24.225	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	192	THR	0	0.002	0.020	27.072	0.007	0.007	0.000	0.000	0.000	0.000
79	A	193	VAL	0	0.018	0.029	20.864	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	194	GLU	-1	-0.851	-0.931	23.350	-0.202	-0.202	0.000	0.000	0.000	0.000
81	A	195	TYR	0	0.047	0.019	16.509	0.003	0.003	0.000	0.000	0.000	0.000
82	A	196	LEU	0	-0.007	0.001	19.907	0.048	0.048	0.000	0.000	0.000	0.000
83	A	197	SER	0	0.066	0.043	20.706	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	198	SER	0	0.081	0.027	22.775	0.022	0.022	0.000	0.000	0.000	0.000
85	A	199	SER	0	-0.014	-0.024	24.754	0.018	0.018	0.000	0.000	0.000	0.000
86	A	200	ASN	0	-0.038	-0.018	24.818	0.037	0.037	0.000	0.000	0.000	0.000
87	A	201	LEU	0	0.028	0.028	23.387	0.023	0.023	0.000	0.000	0.000	0.000
88	A	202	LEU	0	0.019	0.010	26.325	0.018	0.018	0.000	0.000	0.000	0.000
89	A	203	GLN	0	-0.063	-0.044	29.703	0.013	0.013	0.000	0.000	0.000	0.000
90	A	204	PHE	0	0.000	-0.008	27.995	0.017	0.017	0.000	0.000	0.000	0.000
91	A	205	LEU	0	-0.019	-0.012	28.361	0.015	0.015	0.000	0.000	0.000	0.000
92	A	206	ILE	0	-0.016	-0.008	31.501	0.014	0.014	0.000	0.000	0.000	0.000
93	A	207	ASP	-1	-0.825	-0.907	33.052	-0.128	-0.128	0.000	0.000	0.000	0.000
94	A	208	LYS	1	0.790	0.908	30.335	0.160	0.160	0.000	0.000	0.000	0.000
95	A	209	GLY	0	0.012	0.011	34.297	0.008	0.008	0.000	0.000	0.000	0.000
96	A	210	ASP	-1	-0.842	-0.914	33.007	-0.141	-0.141	0.000	0.000	0.000	0.000
97	A	211	ILE	0	0.008	-0.001	35.332	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	212	GLN	0	0.002	-0.031	37.176	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	213	ARG	1	0.916	0.977	28.949	0.184	0.184	0.000	0.000	0.000	0.000
100	A	214	VAL	0	-0.042	-0.009	31.640	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	215	LEU	0	0.039	0.015	34.187	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	216	ASP	-1	-0.819	-0.923	37.524	-0.119	-0.119	0.000	0.000	0.000	0.000
103	A	217	MET	0	-0.026	0.024	32.563	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	218	SER	0	0.024	-0.001	35.641	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	219	GLN	0	0.038	0.012	31.176	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	220	GLU	-1	-0.859	-0.938	33.164	-0.158	-0.158	0.000	0.000	0.000	0.000
107	A	221	SER	0	-0.022	-0.031	35.670	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	222	MET	0	0.028	0.021	29.929	0.001	0.001	0.000	0.000	0.000	0.000
109	A	223	GLY	0	-0.010	-0.007	31.152	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	224	MET	0	-0.039	-0.020	32.208	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	225	LEU	0	0.023	0.006	31.125	0.000	0.000	0.000	0.000	0.000	0.000
112	A	226	LEU	0	-0.020	-0.009	27.179	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	227	ASN	0	0.013	0.000	30.752	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	228	LEU	0	-0.017	0.005	32.932	0.004	0.004	0.000	0.000	0.000	0.000
115	A	229	ALA	0	-0.001	-0.013	31.762	0.006	0.006	0.000	0.000	0.000	0.000
116	A	230	ASN	0	-0.065	-0.030	32.036	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	231	ILE	0	-0.032	-0.003	25.848	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	232	GLN	0	-0.012	-0.029	25.999	0.013	0.013	0.000	0.000	0.000	0.000
119	A	233	SER	0	-0.008	-0.017	20.870	0.010	0.010	0.000	0.000	0.000	0.000
120	A	234	GLU	-1	-0.851	-0.937	21.409	-0.505	-0.505	0.000	0.000	0.000	0.000
121	A	235	GLY	0	-0.026	0.019	23.850	0.016	0.016	0.000	0.000	0.000	0.000
122	A	236	ASN	0	-0.015	-0.025	24.849	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	237	TYR	0	0.040	0.020	25.704	0.021	0.021	0.000	0.000	0.000	0.000
124	A	238	LEU	0	0.023	0.030	27.960	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	239	CYS	0	-0.031	-0.018	28.385	0.003	0.003	0.000	0.000	0.000	0.000
126	A	240	MET	0	0.017	0.026	30.465	0.006	0.006	0.000	0.000	0.000	0.000
127	A	241	ASP	-1	-0.718	-0.833	28.151	-0.255	-0.255	0.000	0.000	0.000	0.000
128	A	242	GLU	-1	-0.791	-0.866	30.934	-0.152	-0.152	0.000	0.000	0.000	0.000
129	A	243	THR	0	-0.076	-0.091	29.951	0.002	0.002	0.000	0.000	0.000	0.000
130	A	244	GLY	0	-0.018	-0.010	28.818	0.002	0.002	0.000	0.000	0.000	0.000
131	A	245	GLY	0	0.035	0.006	25.435	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	246	LEU	0	-0.015	0.000	25.146	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	247	LEU	0	-0.010	0.000	26.482	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	248	VAL	0	0.034	0.002	22.556	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	249	TYR	0	-0.037	-0.022	18.757	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	250	PHE	0	-0.022	-0.032	22.621	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	251	LEU	0	0.003	-0.005	24.514	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	252	LEU	0	0.002	0.011	18.752	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	253	GLU	-1	-0.784	-0.855	18.309	-0.650	-0.650	0.000	0.000	0.000	0.000
140	A	254	ARG	1	0.850	0.939	20.745	0.301	0.301	0.000	0.000	0.000	0.000
141	A	255	MET	0	-0.073	-0.018	20.932	0.000	0.000	0.000	0.000	0.000	0.000
142	A	256	PHE	0	-0.012	-0.023	15.983	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	257	GLY	0	-0.002	0.014	16.561	-0.067	-0.067	0.000	0.000	0.000	0.000
144	A	258	GLY	0	0.025	0.015	15.606	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	259	ASP	-1	-0.887	-0.939	11.127	-1.581	-1.581	0.000	0.000	0.000	0.000
146	A	260	ASN	0	-0.047	-0.045	8.759	0.151	0.151	0.000	0.000	0.000	0.000
147	A	261	GLU	-1	-0.942	-0.962	6.075	-4.420	-4.420	0.000	0.000	0.000	0.000
148	A	262	SER	0	-0.008	0.011	9.666	0.277	0.277	0.000	0.000	0.000	0.000
149	A	263	LYS	1	0.924	0.945	12.539	0.766	0.766	0.000	0.000	0.000	0.000
150	A	264	SER	0	-0.043	-0.008	14.896	0.075	0.075	0.000	0.000	0.000	0.000
151	A	265	LYS	1	0.894	0.928	16.462	0.523	0.523	0.000	0.000	0.000	0.000
152	A	266	GLY	0	0.069	0.060	19.650	0.025	0.025	0.000	0.000	0.000	0.000
153	A	267	LYS	1	0.861	0.940	20.342	0.357	0.357	0.000	0.000	0.000	0.000
154	A	268	VAL	0	0.016	0.006	22.519	0.038	0.038	0.000	0.000	0.000	0.000
155	A	269	ILE	0	0.003	-0.004	24.142	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	270	VAL	0	-0.035	-0.027	25.511	0.018	0.018	0.000	0.000	0.000	0.000
157	A	271	ILE	0	0.021	0.007	28.079	0.003	0.003	0.000	0.000	0.000	0.000
158	A	272	HIS	0	-0.070	-0.046	29.210	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	273	GLU	-1	-0.859	-0.957	32.645	-0.133	-0.133	0.000	0.000	0.000	0.000
160	A	274	ASN	0	-0.048	0.000	33.458	0.017	0.017	0.000	0.000	0.000	0.000
161	A	275	GLU	-1	-0.928	-0.969	32.088	-0.140	-0.140	0.000	0.000	0.000	0.000
162	A	276	HIS	0	-0.004	-0.003	28.106	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	277	ALA	0	0.002	0.005	26.699	0.009	0.009	0.000	0.000	0.000	0.000
164	A	278	ASN	0	0.013	0.005	27.463	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	279	LEU	0	0.022	-0.005	23.070	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	280	ASP	-1	-0.856	-0.925	23.226	-0.266	-0.266	0.000	0.000	0.000	0.000
167	A	281	LEU	0	-0.092	-0.051	23.387	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	282	LEU	0	0.024	0.010	19.413	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	283	LYS	1	0.894	0.965	18.576	0.186	0.186	0.000	0.000	0.000	0.000
170	A	284	PHE	0	-0.083	-0.056	18.575	0.009	0.009	0.000	0.000	0.000	0.000
171	A	285	ALA	0	0.013	0.012	17.678	0.005	0.005	0.000	0.000	0.000	0.000
172	A	286	ASN	0	0.004	0.026	13.457	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	287	TYR	0	-0.014	-0.043	12.748	-0.112	-0.112	0.000	0.000	0.000	0.000
174	A	288	SER	0	0.023	0.009	8.944	0.195	0.195	0.000	0.000	0.000	0.000
175	A	289	GLU	-1	-0.903	-0.972	10.961	-0.500	-0.500	0.000	0.000	0.000	0.000
176	A	290	LYS	1	0.814	0.892	8.854	1.701	1.701	0.000	0.000	0.000	0.000
177	A	291	PHE	0	0.037	0.033	11.400	0.151	0.151	0.000	0.000	0.000	0.000
178	A	292	ILE	0	0.052	0.014	12.885	0.142	0.142	0.000	0.000	0.000	0.000
179	A	293	LYS	1	0.907	0.955	15.382	0.589	0.589	0.000	0.000	0.000	0.000
180	A	294	GLU	-1	-0.903	-0.946	12.298	-1.128	-1.128	0.000	0.000	0.000	0.000
181	A	295	HIS	1	0.842	0.932	14.672	0.875	0.875	0.000	0.000	0.000	0.000
182	A	296	VAL	0	0.012	0.022	18.692	0.054	0.054	0.000	0.000	0.000	0.000
183	A	297	HIS	0	-0.038	-0.010	20.725	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	298	THR	0	0.000	0.006	23.719	0.005	0.005	0.000	0.000	0.000	0.000
185	A	299	ILE	0	-0.010	-0.007	26.452	0.003	0.003	0.000	0.000	0.000	0.000
186	A	300	SER	0	0.059	0.049	29.976	0.003	0.003	0.000	0.000	0.000	0.000
187	A	301	LEU	0	0.058	-0.003	33.093	0.001	0.001	0.000	0.000	0.000	0.000
188	A	302	LEU	0	0.001	0.012	36.228	0.003	0.003	0.000	0.000	0.000	0.000
189	A	303	ASP	-1	-0.879	-0.940	33.175	-0.152	-0.152	0.000	0.000	0.000	0.000
190	A	304	PHE	0	-0.048	-0.036	32.760	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	305	PHE	0	-0.104	-0.073	35.316	0.002	0.002	0.000	0.000	0.000	0.000
192	A	306	GLU	-1	-0.984	-0.985	38.680	-0.095	-0.095	0.000	0.000	0.000	0.000
193	A	307	PRO	0	0.008	0.033	35.729	0.000	0.000	0.000	0.000	0.000	0.000
194	A	308	PRO	0	0.001	0.010	34.743	0.008	0.008	0.000	0.000	0.000	0.000
195	A	309	THR	0	0.049	0.015	37.049	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	310	LEU	0	0.022	-0.001	34.805	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	311	GLN	0	0.019	-0.002	37.476	0.004	0.004	0.000	0.000	0.000	0.000
198	A	312	GLU	-1	-0.825	-0.920	39.359	-0.093	-0.093	0.000	0.000	0.000	0.000
199	A	313	ILE	0	-0.050	-0.005	33.051	0.002	0.002	0.000	0.000	0.000	0.000
200	A	314	GLN	0	0.028	-0.013	35.449	0.006	0.006	0.000	0.000	0.000	0.000
201	A	315	SER	0	-0.078	-0.013	37.100	0.006	0.006	0.000	0.000	0.000	0.000
202	A	316	ARG	1	0.893	0.936	36.081	0.106	0.106	0.000	0.000	0.000	0.000
203	A	317	PHE	0	-0.084	-0.053	29.679	0.003	0.003	0.000	0.000	0.000	0.000
204	A	318	THR	0	0.047	0.042	34.104	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	319	PRO	0	-0.037	-0.019	29.732	0.005	0.005	0.000	0.000	0.000	0.000
206	A	320	LEU	0	-0.010	-0.012	30.955	0.007	0.007	0.000	0.000	0.000	0.000
207	A	321	PRO	0	0.071	0.026	30.671	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	322	LYS	1	0.916	0.947	26.810	0.032	0.032	0.000	0.000	0.000	0.000
209	A	323	GLU	-1	-0.808	-0.879	27.590	0.003	0.003	0.000	0.000	0.000	0.000
210	A	324	GLU	-1	-0.751	-0.884	29.309	0.007	0.007	0.000	0.000	0.000	0.000
211	A	325	ALA	0	-0.009	-0.021	27.458	0.005	0.005	0.000	0.000	0.000	0.000
212	A	326	ARG	1	0.807	0.901	24.009	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	327	ALA	0	-0.042	-0.005	25.221	0.014	0.014	0.000	0.000	0.000	0.000
214	A	328	LEU	0	-0.010	0.017	27.541	0.009	0.009	0.000	0.000	0.000	0.000
215	A	329	LYS	1	0.977	0.945	25.406	-0.067	-0.067	0.000	0.000	0.000	0.000
216	A	330	GLY	0	0.032	0.027	26.438	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	331	GLY	0	0.059	0.021	27.234	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	332	LYS	1	0.915	0.953	29.569	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	333	LYS	1	0.943	1.001	21.368	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	334	ASN	0	0.028	-0.003	23.862	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	335	SER	0	-0.078	-0.033	26.187	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	336	TYR	0	0.071	0.043	26.940	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	337	TYR	0	0.060	0.013	21.653	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	338	ARG	1	0.946	0.986	24.795	0.055	0.055	0.000	0.000	0.000	0.000
225	A	339	LYS	1	0.976	0.989	26.362	0.046	0.046	0.000	0.000	0.000	0.000
226	A	340	LEU	0	0.036	0.023	24.206	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	341	ARG	1	0.940	0.965	20.971	0.170	0.170	0.000	0.000	0.000	0.000
228	A	342	TRP	0	0.027	0.024	24.937	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	343	TYR	0	0.047	0.014	28.164	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	344	ASN	0	-0.003	-0.016	23.451	0.004	0.004	0.000	0.000	0.000	0.000
231	A	345	THR	0	-0.036	-0.004	25.544	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	346	GLN	0	0.016	0.000	26.661	0.003	0.003	0.000	0.000	0.000	0.000
233	A	347	TRP	0	-0.002	-0.003	27.513	0.014	0.014	0.000	0.000	0.000	0.000
234	A	348	GLN	0	0.000	-0.001	22.299	0.001	0.001	0.000	0.000	0.000	0.000
235	A	349	ILE	0	0.044	0.019	27.272	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	350	LEU	0	-0.047	0.017	30.338	0.007	0.007	0.000	0.000	0.000	0.000
237	A	351	GLU	-1	-0.968	-0.986	26.496	-0.241	-0.241	0.000	0.000	0.000	0.000
238	A	352	LEU	0	-0.057	-0.018	26.227	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	353	THR	0	-0.056	-0.046	30.526	0.005	0.005	0.000	0.000	0.000	0.000
240	A	354	GLY	0	-0.014	0.012	33.933	0.011	0.011	0.000	0.000	0.000	0.000
241	A	355	GLU	-1	-0.951	-0.983	35.944	-0.122	-0.122	0.000	0.000	0.000	0.000
242	A	356	PHE	0	-0.068	-0.019	28.090	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	357	LEU	0	-0.029	-0.018	33.268	0.006	0.006	0.000	0.000	0.000	0.000
244	A	358	TYR	0	-0.025	-0.030	28.874	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	359	ASP	-1	-0.832	-0.930	29.081	-0.239	-0.239	0.000	0.000	0.000	0.000
246	A	360	GLY	0	0.005	-0.014	31.867	0.003	0.003	0.000	0.000	0.000	0.000
247	A	361	LEU	0	-0.038	-0.003	32.196	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	362	VAL	0	-0.012	-0.003	29.756	0.008	0.008	0.000	0.000	0.000	0.000
249	A	363	MET	0	-0.002	-0.005	32.644	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	364	ALA	0	0.009	0.004	33.118	0.007	0.007	0.000	0.000	0.000	0.000
251	A	365	THR	0	-0.017	-0.007	34.575	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	366	THR	0	-0.077	-0.061	37.059	0.006	0.006	0.000	0.000	0.000	0.000
253	A	367	LEU	0	0.031	0.022	38.458	0.008	0.008	0.000	0.000	0.000	0.000
254	A	368	HIS	0	-0.009	-0.011	41.510	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	369	LEU	0	0.054	0.015	40.215	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	370	PRO	0	0.003	0.006	43.596	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	371	THR	0	-0.024	-0.010	46.203	0.001	0.001	0.000	0.000	0.000	0.000
258	A	372	LEU	0	0.005	0.016	38.637	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	373	VAL	0	0.004	-0.021	40.162	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	374	PRO	0	0.006	-0.004	41.350	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	375	LYS	1	0.986	1.000	41.817	0.112	0.112	0.000	0.000	0.000	0.000
262	A	376	LEU	0	0.028	0.009	35.607	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	377	ALA	0	0.015	0.004	37.825	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	378	GLU	-1	-1.008	-0.996	39.769	-0.115	-0.115	0.000	0.000	0.000	0.000
265	A	379	LYS	1	0.948	0.986	35.562	0.147	0.147	0.000	0.000	0.000	0.000
266	A	380	ILE	0	-0.019	0.018	35.123	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	381	HIS	0	-0.011	-0.006	35.501	0.013	0.013	0.000	0.000	0.000	0.000
268	A	382	GLY	0	0.016	0.000	37.316	0.001	0.001	0.000	0.000	0.000	0.000
269	A	383	SER	0	-0.049	-0.045	38.720	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	384	ARG	1	0.890	0.980	33.962	0.177	0.177	0.000	0.000	0.000	0.000
271	A	385	PRO	0	0.020	0.025	34.349	0.010	0.010	0.000	0.000	0.000	0.000
272	A	386	ILE	0	0.009	-0.003	35.866	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	387	VAL	0	-0.020	-0.017	35.107	0.008	0.008	0.000	0.000	0.000	0.000
274	A	388	CYS	0	-0.029	-0.015	36.071	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	389	TYR	0	-0.037	-0.047	36.049	0.007	0.007	0.000	0.000	0.000	0.000
276	A	390	GLY	0	0.037	0.013	37.939	0.001	0.001	0.000	0.000	0.000	0.000
277	A	391	GLN	0	0.001	0.014	40.709	0.006	0.006	0.000	0.000	0.000	0.000
278	A	392	PHE	0	0.027	0.006	41.870	0.004	0.004	0.000	0.000	0.000	0.000
279	A	393	LYS	1	0.998	1.001	45.452	0.090	0.090	0.000	0.000	0.000	0.000
280	A	394	GLU	-1	-0.899	-0.964	47.096	-0.089	-0.089	0.000	0.000	0.000	0.000
281	A	395	THR	0	0.031	0.021	43.989	0.002	0.002	0.000	0.000	0.000	0.000
282	A	396	LEU	0	-0.009	-0.008	41.980	0.000	0.000	0.000	0.000	0.000	0.000
283	A	397	LEU	0	-0.045	-0.015	45.913	0.000	0.000	0.000	0.000	0.000	0.000
284	A	398	GLU	-1	-0.893	-0.947	49.216	-0.087	-0.087	0.000	0.000	0.000	0.000
285	A	399	LEU	0	-0.016	-0.008	42.777	0.001	0.001	0.000	0.000	0.000	0.000
286	A	400	ALA	0	0.024	-0.003	47.336	0.000	0.000	0.000	0.000	0.000	0.000
287	A	401	HIS	0	-0.003	-0.013	48.389	0.001	0.001	0.000	0.000	0.000	0.000
288	A	402	THR	0	-0.030	0.002	48.638	0.003	0.003	0.000	0.000	0.000	0.000
289	A	403	LEU	0	-0.036	-0.039	44.091	0.000	0.000	0.000	0.000	0.000	0.000
290	A	404	TYR	0	-0.031	0.004	48.482	0.000	0.000	0.000	0.000	0.000	0.000
291	A	405	SER	0	-0.031	-0.013	51.429	0.002	0.002	0.000	0.000	0.000	0.000
292	A	406	ASP	-1	-0.803	-0.873	48.039	-0.100	-0.100	0.000	0.000	0.000	0.000
293	A	407	LEU	0	0.030	-0.004	49.203	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	408	ARG	1	0.808	0.893	44.300	0.108	0.108	0.000	0.000	0.000	0.000
295	A	409	PHE	0	-0.048	-0.011	41.982	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	410	LEU	0	0.002	0.001	44.796	0.006	0.006	0.000	0.000	0.000	0.000
297	A	411	ALA	0	-0.019	-0.017	45.434	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	412	PRO	0	0.061	0.022	45.218	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	413	SER	0	-0.039	-0.015	44.773	0.007	0.007	0.000	0.000	0.000	0.000
300	A	414	ILE	0	-0.019	-0.003	44.292	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	415	LEU	0	-0.034	-0.019	41.237	0.003	0.003	0.000	0.000	0.000	0.000
302	A	416	GLU	-1	-0.887	-0.966	42.785	-0.105	-0.105	0.000	0.000	0.000	0.000
303	A	417	THR	0	-0.028	0.001	38.356	0.004	0.004	0.000	0.000	0.000	0.000
304	A	418	ARG	1	0.893	0.941	41.156	0.116	0.116	0.000	0.000	0.000	0.000
305	A	419	CYS	0	-0.006	0.012	37.986	0.004	0.004	0.000	0.000	0.000	0.000
306	A	420	ARG	1	0.980	0.979	41.121	0.088	0.088	0.000	0.000	0.000	0.000
307	A	421	PRO	0	0.034	0.016	39.735	0.002	0.002	0.000	0.000	0.000	0.000
308	A	422	TYR	0	0.046	0.016	42.142	0.006	0.006	0.000	0.000	0.000	0.000
309	A	423	GLN	0	-0.003	0.022	43.060	0.000	0.000	0.000	0.000	0.000	0.000
310	A	424	SER	0	-0.021	-0.043	41.627	0.002	0.002	0.000	0.000	0.000	0.000
311	A	425	ILE	0	0.011	0.014	43.243	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	426	ARG	1	1.015	0.985	45.203	0.062	0.062	0.000	0.000	0.000	0.000
313	A	427	GLY	0	0.010	0.011	47.608	0.002	0.002	0.000	0.000	0.000	0.000
314	A	428	LYS	1	0.932	0.970	49.371	0.053	0.053	0.000	0.000	0.000	0.000
315	A	429	LEU	0	0.028	0.021	46.280	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	430	HIS	1	0.855	0.917	48.419	0.071	0.071	0.000	0.000	0.000	0.000
317	A	431	PRO	0	0.047	0.032	46.839	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	432	LEU	0	-0.013	0.006	41.769	0.005	0.005	0.000	0.000	0.000	0.000
319	A	433	MET	0	-0.023	-0.019	46.470	0.001	0.001	0.000	0.000	0.000	0.000
320	A	434	THR	0	0.012	0.015	47.539	0.001	0.001	0.000	0.000	0.000	0.000
321	A	435	MET	0	-0.013	-0.008	42.145	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	436	LYS	1	0.907	0.974	38.882	0.126	0.126	0.000	0.000	0.000	0.000
323	A	437	GLY	0	0.025	0.013	43.602	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	438	GLY	0	0.027	0.008	42.918	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	439	GLY	0	-0.013	-0.006	39.346	0.001	0.001	0.000	0.000	0.000	0.000
326	A	440	GLY	0	0.005	0.027	39.258	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	441	TYR	0	-0.057	-0.025	41.123	0.004	0.004	0.000	0.000	0.000	0.000
328	A	442	LEU	0	-0.001	0.003	36.660	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	443	MET	0	-0.013	0.010	40.431	0.009	0.009	0.000	0.000	0.000	0.000
330	A	444	TRP	0	0.016	0.000	37.928	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	445	CYS	0	0.013	0.015	40.506	0.007	0.007	0.000	0.000	0.000	0.000
332	A	446	HIS	0	0.017	0.020	39.044	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	447	ARG	1	0.895	0.965	39.550	0.139	0.139	0.000	0.000	0.000	0.000
334	A	448	VAL	0	-0.026	-0.020	41.477	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	449	ILE	0	0.008	-0.016	42.214	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	450	PRO	0	-0.007	0.008	46.060	0.002	0.002	0.000	0.000	0.000	0.000
337	A	451	ALA	0	0.012	0.016	49.840	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:-6:HIS)