FMO DATABASE

FMODB ID: 37N2L

Calculation Name: 2HOW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HOW

Chain ID: A

ChEMBL ID:

UniProt ID: O58691

Base Structure: X-ray

Registration Date: 2023-09-26

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	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5672718.510076
FMO2-HF: Nuclear repulsion	5533025.492634
FMO2-HF: Total energy	-139693.017442
FMO2-MP2: Total energy	-140105.157653

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:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-19.69	-16.538	11.383	-6.068	-8.468	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.004

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	0.062	0.049	3.527	-1.754	0.290	-0.014	-0.881	-1.150	0.001
4	A	4	GLU	-1	-0.831	-0.930	2.413	-16.305	-12.219	1.633	-2.711	-3.008	-0.033
5	A	5	LYS	1	0.879	0.943	2.170	-6.285	-9.376	9.765	-2.467	-4.207	0.018
6	A	6	PHE	0	0.017	0.002	4.968	0.682	0.795	-0.001	-0.009	-0.103	0.000
7	A	7	ILE	0	0.019	0.015	7.649	0.314	0.314	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.023	0.002	8.002	0.156	0.156	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.025	-0.026	9.018	0.180	0.180	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.017	-0.022	10.896	0.091	0.091	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.045	0.027	13.184	0.078	0.078	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.975	-0.977	13.157	0.356	0.356	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.760	0.857	14.738	-0.302	-0.302	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.038	-0.005	17.008	0.023	0.023	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.098	-0.047	16.900	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.762	-0.872	17.783	-0.236	-0.236	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.043	0.002	16.194	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.069	-0.031	14.512	0.079	0.079	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.016	0.001	16.231	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.003	-0.015	12.578	0.061	0.061	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.058	0.034	16.475	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.023	-0.032	17.164	0.023	0.023	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.068	0.038	16.924	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.036	-0.034	15.711	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.046	0.005	13.448	0.182	0.182	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.006	0.022	11.818	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.017	0.010	11.028	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.021	-0.014	7.884	0.129	0.129	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.004	-0.011	7.088	0.528	0.528	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.020	-0.016	6.128	-0.183	-0.183	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.022	0.004	8.196	-0.058	-0.058	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.035	-0.012	10.463	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.982	0.978	13.237	-0.088	-0.088	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.033	-0.013	16.652	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.005	-0.007	19.752	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.930	-0.952	23.119	0.027	0.027	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.019	0.026	21.460	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.011	-0.009	24.796	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.947	-0.987	26.848	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.803	0.882	26.108	0.044	0.044	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.010	0.011	23.242	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.015	0.002	19.725	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.008	-0.019	18.247	0.029	0.029	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.025	0.027	10.554	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.002	-0.012	15.082	0.042	0.042	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.005	-0.016	10.844	-0.104	-0.104	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.060	0.049	13.820	0.097	0.097	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.004	-0.019	13.432	-0.135	-0.135	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.937	-0.972	13.740	-0.574	-0.574	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.036	-0.015	10.815	-0.091	-0.091	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.912	-0.947	10.872	-1.021	-1.021	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.054	-0.047	7.333	0.119	0.119	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.872	0.942	12.855	0.474	0.474	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.002	-0.005	13.911	0.060	0.060	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.016	0.007	15.779	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.032	0.008	19.011	0.033	0.033	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.011	0.007	20.871	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.024	-0.021	23.400	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.014	0.011	24.725	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.041	-0.050	20.303	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.918	-0.957	20.362	-0.202	-0.202	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.008	-0.020	20.063	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.080	-0.031	18.145	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.021	-0.006	15.142	0.023	0.023	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.060	-0.022	13.860	-0.083	-0.083	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.027	-0.002	12.379	0.065	0.065	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.011	0.003	8.316	-0.111	-0.111	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.048	0.018	11.094	0.106	0.106	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.006	0.009	13.982	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.029	-0.008	16.938	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.053	0.024	18.953	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.047	-0.018	23.012	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.049	0.027	26.200	0.019	0.019	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.789	-0.878	29.362	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.005	-0.002	31.709	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.910	-0.947	29.250	-0.153	-0.153	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.007	-0.004	30.866	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.039	0.021	25.932	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.052	-0.002	25.998	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.062	-0.033	27.417	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.943	0.974	24.918	0.205	0.205	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.030	0.010	20.749	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.925	0.975	23.328	0.132	0.132	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.898	-0.948	25.057	-0.240	-0.240	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.003	0.006	18.971	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.045	-0.034	20.240	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.980	-1.002	21.964	-0.226	-0.226	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.912	-0.938	20.393	-0.419	-0.419	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.048	-0.010	15.816	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.005	0.008	19.094	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.020	-0.009	17.589	0.026	0.026	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.011	0.005	21.682	0.018	0.018	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.879	0.911	24.444	0.151	0.151	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.003	0.023	24.135	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.885	0.922	22.312	0.101	0.101	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.024	0.025	19.395	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.010	0.004	15.551	0.038	0.038	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.018	-0.025	18.971	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.765	-0.861	17.561	0.176	0.176	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.780	-0.843	19.356	0.149	0.149	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.082	-0.059	20.782	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.059	-0.005	20.705	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.907	0.961	23.495	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.078	0.015	26.963	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.832	-0.921	29.268	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	106	TRP	0	-0.017	-0.006	21.715	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.064	0.033	25.316	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.014	-0.009	26.905	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.072	-0.031	29.575	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.049	0.010	23.261	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.049	-0.020	27.004	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.880	0.945	29.461	0.064	0.064	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.072	-0.035	25.731	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.041	0.033	28.224	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.858	0.936	29.216	0.100	0.100	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.053	0.028	24.043	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.067	-0.025	25.962	0.014	0.014	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.018	0.001	23.653	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.012	0.001	21.614	0.030	0.030	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.017	0.028	21.451	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.028	0.014	14.026	0.013	0.013	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.026	-0.090	16.186	0.039	0.039	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.093	-0.046	16.734	0.065	0.065	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.045	0.034	12.095	0.032	0.032	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.012	0.015	10.537	0.095	0.095	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.943	0.966	12.096	-0.208	-0.208	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.888	-0.938	11.981	0.636	0.636	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.039	-0.015	6.395	0.221	0.221	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.807	0.868	9.432	-0.354	-0.354	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.035	-0.001	11.591	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.084	-0.036	9.966	-0.118	-0.118	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.845	0.944	9.899	-0.621	-0.621	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.888	-0.947	6.750	3.116	3.116	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.980	0.944	9.259	-1.957	-1.957	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.871	-0.926	9.700	0.586	0.586	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.788	-0.860	9.137	1.870	1.870	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.005	-0.006	12.246	-0.193	-0.193	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.926	0.979	14.418	-0.700	-0.700	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.085	-0.031	13.519	-0.121	-0.121	0.000	0.000	0.000	0.000
140	A	140	MET	0	0.011	0.018	16.298	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.843	-0.919	18.501	0.520	0.520	0.000	0.000	0.000	0.000
142	A	142	HIS	0	-0.068	-0.018	19.825	-0.077	-0.077	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.008	-0.003	20.809	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.034	0.009	22.485	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.805	0.921	24.410	-0.264	-0.264	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.036	-0.029	24.618	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.052	0.033	26.934	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.793	-0.902	28.606	0.267	0.267	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.889	0.941	27.678	-0.256	-0.256	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.039	0.027	31.148	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.019	0.013	33.115	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.868	-0.943	33.894	0.176	0.176	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.922	-0.964	36.086	0.124	0.124	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.009	0.004	35.902	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.096	-0.037	39.194	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.064	-0.033	41.217	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	TRP	0	-0.046	-0.019	37.732	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.908	-0.956	44.419	0.083	0.083	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.014	-0.020	43.060	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.004	0.008	46.922	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.063	-0.030	50.548	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.037	-0.014	44.802	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.886	0.943	46.740	-0.071	-0.071	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.677	-0.776	42.769	0.108	0.108	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.915	0.950	41.633	-0.077	-0.077	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.937	-0.972	41.428	0.081	0.081	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.015	0.010	40.001	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.071	0.028	37.306	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.002	0.018	36.766	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.927	0.954	37.471	-0.094	-0.094	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.009	0.014	33.568	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.833	-0.904	32.699	0.137	0.137	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.050	-0.041	32.644	0.005	0.005	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.047	0.040	33.627	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.006	0.000	28.236	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.777	0.877	28.964	-0.117	-0.117	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-1.001	-0.971	29.955	0.123	0.123	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.021	-0.025	29.052	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.106	-0.056	24.564	0.027	0.027	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.857	-0.919	20.978	0.287	0.287	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.046	-0.021	24.359	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.023	-0.009	25.675	0.022	0.022	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.085	-0.040	24.251	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.008	-0.005	25.297	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.938	-0.965	28.439	0.133	0.133	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.028	-0.019	32.194	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.034	0.020	33.724	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.030	-0.018	36.140	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.003	0.008	39.469	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.066	-0.076	41.856	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.056	0.021	45.152	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.811	-0.895	46.655	0.094	0.094	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.034	-0.027	44.372	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.065	-0.018	42.278	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.009	-0.004	42.257	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.012	0.001	40.847	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.015	-0.016	37.041	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.037	-0.031	35.260	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.097	-0.039	37.797	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.900	-0.933	38.628	0.112	0.112	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.044	-0.015	38.263	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.070	0.029	41.300	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.902	-0.984	44.824	0.079	0.079	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.722	0.839	47.661	-0.096	-0.096	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.893	0.949	47.875	-0.068	-0.068	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.100	0.077	44.501	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.848	0.918	49.006	-0.083	-0.083	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.957	0.949	50.973	-0.078	-0.078	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.015	0.012	52.019	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.789	-0.876	48.155	0.093	0.093	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.022	-0.009	43.839	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.005	-0.033	41.011	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.004	0.016	37.254	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.042	-0.034	36.429	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.778	-0.899	31.262	0.238	0.238	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.030	-0.022	30.286	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.116	0.050	26.813	0.015	0.015	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.037	-0.008	25.412	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.910	0.943	18.619	-0.335	-0.335	0.000	0.000	0.000	0.000
220	A	220	TRP	0	0.040	0.009	18.279	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.940	0.949	15.675	-0.267	-0.267	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.017	-0.006	15.616	0.091	0.091	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.083	-0.084	10.955	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	CYS	0	-0.029	-0.005	17.518	-0.075	-0.075	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.053	-0.018	20.641	0.037	0.037	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.873	-0.921	23.439	0.266	0.266	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.010	0.024	26.482	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.036	0.006	29.542	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.725	0.859	31.555	-0.229	-0.229	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.031	0.006	36.192	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.012	0.018	39.790	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.044	-0.002	42.611	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.001	0.047	46.377	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.039	-0.042	48.745	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.863	-0.947	50.860	0.100	0.100	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.038	0.004	46.949	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.763	-0.860	51.579	0.089	0.089	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.884	-0.960	51.360	0.089	0.089	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.822	0.886	51.404	-0.085	-0.085	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.020	0.012	46.459	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.005	0.013	46.735	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.943	0.965	47.037	-0.095	-0.095	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.018	-0.007	43.781	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	TYR	0	-0.018	-0.049	39.607	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.862	-0.931	41.835	0.152	0.152	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.019	0.003	41.601	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.015	37.457	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.886	0.965	37.503	-0.142	-0.142	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.858	-0.933	37.052	0.175	0.175	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.027	-0.006	36.994	0.012	0.012	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.032	-0.028	30.739	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.818	-0.892	32.409	0.269	0.269	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.092	-0.070	32.959	0.011	0.011	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.004	-0.018	30.510	0.010	0.010	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.010	-0.008	26.076	0.022	0.022	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.866	0.926	28.323	-0.230	-0.230	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.050	-0.018	29.756	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.037	0.011	23.624	0.017	0.017	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.926	0.969	24.044	-0.356	-0.356	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.886	-0.926	17.154	0.787	0.787	0.000	0.000	0.000	0.000
261	A	261	GLY	0	-0.046	-0.035	21.478	-0.041	-0.041	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.050	-0.012	23.049	-0.035	-0.035	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.931	0.976	24.116	-0.248	-0.248	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.058	0.030	23.871	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.886	0.937	25.667	-0.255	-0.255	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.925	-0.967	28.761	0.251	0.251	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.050	-0.020	26.082	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.811	-0.892	29.430	0.223	0.223	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.040	0.011	31.338	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.869	0.968	32.570	-0.247	-0.247	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.034	0.011	33.603	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.849	0.925	34.429	-0.211	-0.211	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.938	-0.975	37.177	0.177	0.177	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.056	-0.027	37.467	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.049	0.032	38.332	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.012	-0.008	41.575	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.883	0.951	42.485	-0.156	-0.156	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.001	0.011	44.825	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.039	-0.020	46.321	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	TYR	0	-0.007	-0.015	44.401	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.033	0.012	42.809	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.985	-0.985	42.621	0.110	0.110	0.000	0.000	0.000	0.000
283	A	283	TYR	0	0.027	0.004	43.826	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.000	0.014	34.425	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.006	-0.015	38.966	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	HIS	0	-0.012	0.007	33.596	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.843	0.897	27.677	-0.253	-0.253	0.000	0.000	0.000	0.000
288	A	288	THR	0	0.030	0.001	30.131	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.040	0.034	27.580	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	HIS	1	0.828	0.926	23.718	-0.361	-0.361	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.071	0.046	20.368	0.007	0.007	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.007	-0.005	19.652	-0.038	-0.038	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.065	0.002	16.021	0.102	0.102	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.049	-0.002	12.129	-0.054	-0.054	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.807	-0.868	16.445	0.320	0.320	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.038	0.009	19.666	0.041	0.041	0.000	0.000	0.000	0.000
297	A	297	HIS	0	-0.002	-0.004	22.401	0.017	0.017	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.819	-0.902	16.322	0.720	0.720	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.923	-0.936	17.575	0.405	0.405	0.000	0.000	0.000	0.000
300	A	300	PRO	0	-0.008	-0.025	18.307	0.060	0.060	0.000	0.000	0.000	0.000
301	A	301	TYR	0	0.033	-0.004	20.870	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.046	-0.015	23.577	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	303	GLY	0	0.062	0.015	26.841	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.012	-0.008	29.726	0.011	0.011	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.849	-0.909	29.838	0.232	0.232	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.018	0.021	26.162	0.008	0.008	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.871	-0.959	24.897	0.262	0.262	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.015	0.013	19.208	0.008	0.008	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.045	-0.019	20.455	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.013	0.004	19.496	0.075	0.075	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.954	0.948	15.568	-0.779	-0.779	0.000	0.000	0.000	0.000
312	A	312	ASN	0	0.028	0.011	14.746	-0.075	-0.075	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.035	0.018	12.980	0.172	0.172	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.051	0.011	13.995	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	315	THR	0	0.021	-0.011	16.444	-0.014	-0.014	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.018	-0.021	18.690	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	317	THR	0	-0.011	-0.010	22.125	0.008	0.008	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.094	-0.024	25.710	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.819	-0.911	28.554	0.281	0.281	0.000	0.000	0.000	0.000
320	A	320	PRO	0	0.007	0.003	31.692	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.041	0.004	34.826	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.074	-0.018	37.942	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	TYR	0	-0.047	-0.041	36.446	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.003	0.012	43.255	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	PRO	0	0.091	0.021	47.036	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.047	-0.017	48.780	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.087	-0.031	49.170	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.012	-0.005	46.718	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.003	0.001	42.750	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.015	-0.009	39.965	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.898	0.951	33.236	-0.201	-0.201	0.000	0.000	0.000	0.000
332	A	332	ILE	0	-0.015	0.005	33.988	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	GLH	0	-0.019	-0.048	28.226	0.016	0.016	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.758	-0.854	27.915	0.276	0.276	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.700	-0.869	22.875	0.406	0.406	0.000	0.000	0.000	0.000
336	A	336	ILE	0	-0.085	-0.052	22.411	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	337	VAL	0	0.037	0.026	16.971	0.046	0.046	0.000	0.000	0.000	0.000
338	A	338	VAL	0	-0.081	-0.018	17.911	-0.071	-0.071	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.833	-0.936	17.230	0.792	0.792	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.917	-0.955	17.566	0.501	0.501	0.000	0.000	0.000	0.000
341	A	341	GLY	0	-0.036	-0.035	18.992	-0.061	-0.061	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.898	0.940	20.931	-0.458	-0.458	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.054	0.040	21.923	0.045	0.045	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.771	0.866	18.401	-0.610	-0.610	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.773	0.868	22.984	-0.254	-0.254	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.038	-0.024	19.558	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	347	THR	0	0.015	0.036	23.934	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.852	0.894	24.926	-0.348	-0.348	0.000	0.000	0.000	0.000
349	A	349	ALA	0	0.005	0.020	30.111	-0.015	-0.015	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.852	-0.923	32.994	0.181	0.181	0.000	0.000	0.000	0.000
351	A	351	ARG	1	0.923	0.949	31.626	-0.245	-0.245	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.932	-0.924	37.059	0.158	0.158	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.014	-0.001	40.706	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	ILE	0	0.004	0.004	40.371	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	355	ILE	0	-0.021	-0.009	43.982	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.039	-0.031	43.822	-0.004	-0.004	0.000	0.000	0.000	0.000

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