FMO DATABASE

FMODB ID: 5J59Z

Calculation Name: 2FGT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FGT

Chain ID: A

ChEMBL ID:

UniProt ID: Q794W0

Base Structure: X-ray

Registration Date: 2023-09-23

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	379
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6725348.338387
FMO2-HF: Nuclear repulsion	6573124.029263
FMO2-HF: Total energy	-152224.309124
FMO2-MP2: Total energy	-152674.220459

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:50:HIS)

Summations of interaction energy for fragment #1(A:50: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.
-10.586	-8.527	-0.013	-0.753	-1.293	0.004

Interaction energy analysis for fragmet #1(A:50:HIS)

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 : -0.012

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	52	ILE	0	0.094	0.066	3.817	-3.209	-1.489	-0.010	-0.701	-1.009	0.004
4	A	53	GLU	-1	-0.932	-0.992	5.315	-0.322	-0.200	-0.001	-0.006	-0.115	0.000
5	A	54	LYS	1	0.879	0.924	8.614	1.719	1.719	0.000	0.000	0.000	0.000
6	A	55	THR	0	0.002	0.017	9.418	-0.240	-0.240	0.000	0.000	0.000	0.000
7	A	56	THR	0	-0.083	-0.048	9.610	-0.131	-0.131	0.000	0.000	0.000	0.000
8	A	57	GLN	0	0.035	0.002	11.198	0.267	0.267	0.000	0.000	0.000	0.000
9	A	58	LYS	1	0.942	0.974	13.632	0.644	0.644	0.000	0.000	0.000	0.000
10	A	59	LEU	0	0.044	0.021	15.925	0.008	0.008	0.000	0.000	0.000	0.000
11	A	60	SER	0	0.007	0.002	17.912	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	61	GLU	-1	-0.846	-0.912	17.100	-0.819	-0.819	0.000	0.000	0.000	0.000
13	A	62	THR	0	0.010	-0.001	16.212	0.022	0.022	0.000	0.000	0.000	0.000
14	A	63	VAL	0	-0.030	-0.012	19.281	0.034	0.034	0.000	0.000	0.000	0.000
15	A	64	ARG	1	0.803	0.892	22.433	0.515	0.515	0.000	0.000	0.000	0.000
16	A	65	PRO	0	-0.014	0.007	25.370	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	66	ARG	1	0.917	0.992	28.332	0.295	0.295	0.000	0.000	0.000	0.000
18	A	67	ASP	-1	-0.967	-0.998	29.779	-0.274	-0.274	0.000	0.000	0.000	0.000
19	A	68	MET	0	0.001	0.006	30.756	0.010	0.010	0.000	0.000	0.000	0.000
20	A	69	PHE	0	-0.014	0.004	35.132	0.006	0.006	0.000	0.000	0.000	0.000
21	A	70	ILE	0	0.028	0.031	38.904	0.000	0.000	0.000	0.000	0.000	0.000
22	A	71	HIS	0	-0.063	-0.031	40.469	0.008	0.008	0.000	0.000	0.000	0.000
23	A	72	ASP	-1	-0.817	-0.948	44.647	-0.118	-0.118	0.000	0.000	0.000	0.000
24	A	73	ASP	-1	-0.853	-0.893	48.145	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	74	GLY	0	-0.094	-0.044	50.636	0.002	0.002	0.000	0.000	0.000	0.000
26	A	75	ALA	0	-0.069	-0.027	48.929	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	76	HIS	1	0.826	0.874	43.943	0.149	0.149	0.000	0.000	0.000	0.000
28	A	77	TYR	0	0.005	0.015	43.247	0.002	0.002	0.000	0.000	0.000	0.000
29	A	78	LYS	1	0.944	0.986	34.456	0.254	0.254	0.000	0.000	0.000	0.000
30	A	79	VAL	0	0.041	-0.007	35.440	0.006	0.006	0.000	0.000	0.000	0.000
31	A	80	ASP	-1	-0.958	-0.983	35.517	-0.221	-0.221	0.000	0.000	0.000	0.000
32	A	81	ASP	-1	-0.829	-0.908	35.100	-0.236	-0.236	0.000	0.000	0.000	0.000
33	A	82	ASN	0	0.033	-0.016	28.987	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	83	ALA	0	0.031	0.027	30.357	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	84	LEU	0	0.023	0.016	31.326	0.003	0.003	0.000	0.000	0.000	0.000
36	A	85	TYR	0	-0.033	-0.064	27.037	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	86	GLU	-1	-0.868	-0.944	25.006	-0.449	-0.449	0.000	0.000	0.000	0.000
38	A	87	GLU	-1	-0.946	-0.955	28.049	-0.236	-0.236	0.000	0.000	0.000	0.000
39	A	88	ILE	0	-0.016	-0.016	30.410	0.008	0.008	0.000	0.000	0.000	0.000
40	A	89	TRP	0	-0.068	-0.053	23.769	0.022	0.022	0.000	0.000	0.000	0.000
41	A	90	SER	0	-0.066	-0.032	25.588	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	91	ASP	-1	-0.736	-0.872	26.682	-0.176	-0.176	0.000	0.000	0.000	0.000
43	A	92	LEU	0	-0.023	-0.014	29.416	0.015	0.015	0.000	0.000	0.000	0.000
44	A	93	PRO	0	-0.073	-0.054	25.313	0.014	0.014	0.000	0.000	0.000	0.000
45	A	94	HIS	0	-0.030	-0.003	24.838	0.027	0.027	0.000	0.000	0.000	0.000
46	A	95	TRP	0	-0.136	-0.056	29.319	0.024	0.024	0.000	0.000	0.000	0.000
47	A	96	ASP	-1	-0.868	-0.941	32.351	-0.111	-0.111	0.000	0.000	0.000	0.000
48	A	97	VAL	0	-0.001	-0.013	32.423	0.006	0.006	0.000	0.000	0.000	0.000
49	A	98	LYS	1	0.800	0.908	34.846	0.097	0.097	0.000	0.000	0.000	0.000
50	A	99	GLY	0	0.015	-0.011	38.179	0.008	0.008	0.000	0.000	0.000	0.000
51	A	100	ILE	0	-0.016	0.012	36.309	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	101	LYS	1	0.944	0.965	38.946	0.098	0.098	0.000	0.000	0.000	0.000
53	A	102	ASP	-1	-0.852	-0.890	41.163	-0.130	-0.130	0.000	0.000	0.000	0.000
54	A	103	ILE	0	-0.005	-0.014	42.295	0.008	0.008	0.000	0.000	0.000	0.000
55	A	104	SER	0	0.026	-0.004	42.683	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	105	ASP	-1	-0.929	-0.958	45.068	-0.091	-0.091	0.000	0.000	0.000	0.000
57	A	106	GLN	0	-0.083	-0.025	48.087	0.006	0.006	0.000	0.000	0.000	0.000
58	A	107	TYR	0	-0.058	-0.021	46.931	0.001	0.001	0.000	0.000	0.000	0.000
59	A	108	ASP	-1	-0.814	-0.883	49.667	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	109	LYS	1	0.938	0.940	49.473	0.104	0.104	0.000	0.000	0.000	0.000
61	A	110	ALA	0	-0.001	-0.002	49.996	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	111	GLY	0	0.027	0.006	51.785	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	112	PHE	0	0.020	0.017	42.125	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	113	LYS	1	0.908	0.951	47.019	0.124	0.124	0.000	0.000	0.000	0.000
65	A	114	SER	0	0.007	-0.014	48.111	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	115	TRP	0	0.029	0.020	42.200	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	116	PHE	0	0.001	-0.009	39.531	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	117	TYR	0	-0.094	-0.060	43.169	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	118	GLY	0	0.034	0.030	46.231	0.001	0.001	0.000	0.000	0.000	0.000
70	A	119	ILE	0	-0.030	-0.001	48.264	0.003	0.003	0.000	0.000	0.000	0.000
71	A	120	GLY	0	-0.008	-0.017	51.495	0.003	0.003	0.000	0.000	0.000	0.000
72	A	121	GLY	0	0.039	0.023	53.587	0.000	0.000	0.000	0.000	0.000	0.000
73	A	122	SER	0	-0.079	-0.025	48.645	0.000	0.000	0.000	0.000	0.000	0.000
74	A	123	GLU	-1	-0.880	-0.943	47.483	-0.104	-0.104	0.000	0.000	0.000	0.000
75	A	124	ALA	0	0.077	0.047	45.935	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	125	LYS	1	0.755	0.881	42.045	0.128	0.128	0.000	0.000	0.000	0.000
77	A	126	LEU	0	-0.004	0.010	36.101	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	127	ASP	-1	-0.770	-0.881	37.158	-0.210	-0.210	0.000	0.000	0.000	0.000
79	A	128	LEU	0	0.020	0.004	31.065	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	129	GLN	0	-0.027	-0.013	33.678	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	130	PHE	0	0.018	0.015	26.696	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	131	SER	0	-0.006	-0.011	28.043	0.025	0.025	0.000	0.000	0.000	0.000
83	A	132	ASP	-1	-0.805	-0.909	28.018	-0.328	-0.328	0.000	0.000	0.000	0.000
84	A	133	THR	0	-0.113	-0.042	30.090	0.009	0.009	0.000	0.000	0.000	0.000
85	A	134	ILE	0	0.011	-0.008	25.857	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	135	PRO	0	0.014	-0.004	25.599	0.027	0.027	0.000	0.000	0.000	0.000
87	A	136	ILE	0	0.057	0.024	27.447	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	137	ASP	-1	-0.864	-0.935	23.422	-0.309	-0.309	0.000	0.000	0.000	0.000
89	A	138	ILE	0	-0.028	-0.019	21.755	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	139	PHE	0	0.029	0.011	24.496	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	140	GLN	0	0.053	0.042	26.639	0.020	0.020	0.000	0.000	0.000	0.000
92	A	141	THR	0	-0.041	-0.018	20.303	0.009	0.009	0.000	0.000	0.000	0.000
93	A	142	LEU	0	-0.063	-0.035	21.490	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	143	PHE	0	0.012	0.010	23.636	0.000	0.000	0.000	0.000	0.000	0.000
95	A	144	LYS	1	0.934	0.982	20.041	0.277	0.277	0.000	0.000	0.000	0.000
96	A	145	TRP	0	0.002	0.016	25.698	0.021	0.021	0.000	0.000	0.000	0.000
97	A	146	SER	0	0.011	0.001	28.039	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	147	ASN	0	-0.062	-0.052	30.119	0.019	0.019	0.000	0.000	0.000	0.000
99	A	148	GLN	0	0.005	-0.001	30.014	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	149	SER	0	0.021	0.037	32.250	0.000	0.000	0.000	0.000	0.000	0.000
101	A	150	PHE	0	0.022	-0.022	33.891	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	151	GLU	-1	-0.911	-0.951	31.017	-0.150	-0.150	0.000	0.000	0.000	0.000
103	A	152	TYR	0	0.009	0.011	30.859	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	153	SER	0	-0.092	-0.035	32.986	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	154	SER	0	0.002	-0.007	30.565	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	155	PHE	0	0.018	-0.019	31.285	0.016	0.016	0.000	0.000	0.000	0.000
107	A	156	ASP	-1	-0.761	-0.865	31.393	-0.245	-0.245	0.000	0.000	0.000	0.000
108	A	157	HIS	1	0.794	0.906	33.193	0.213	0.213	0.000	0.000	0.000	0.000
109	A	158	ILE	0	0.035	0.045	30.443	0.006	0.006	0.000	0.000	0.000	0.000
110	A	159	LEU	0	-0.047	-0.021	34.882	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	160	ILE	0	-0.001	-0.020	34.772	0.008	0.008	0.000	0.000	0.000	0.000
112	A	161	PRO	0	0.043	0.038	39.281	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	162	PHE	0	0.019	0.037	41.489	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	163	ASN	0	-0.016	-0.017	44.415	0.001	0.001	0.000	0.000	0.000	0.000
115	A	164	GLU	-1	-0.807	-0.881	42.679	-0.105	-0.105	0.000	0.000	0.000	0.000
116	A	165	THR	0	-0.056	-0.059	44.428	0.000	0.000	0.000	0.000	0.000	0.000
117	A	166	LYS	1	0.913	0.958	46.447	0.083	0.083	0.000	0.000	0.000	0.000
118	A	167	ALA	0	0.050	0.019	43.560	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	168	ASN	0	-0.035	-0.010	41.967	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	169	LYS	1	0.874	0.950	39.678	0.110	0.110	0.000	0.000	0.000	0.000
121	A	170	LYS	1	0.876	0.949	40.573	0.098	0.098	0.000	0.000	0.000	0.000
122	A	171	ILE	0	0.023	0.029	34.446	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	172	TYR	0	-0.015	-0.023	38.052	0.008	0.008	0.000	0.000	0.000	0.000
124	A	173	LEU	0	-0.024	0.020	32.716	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	174	VAL	0	0.031	-0.011	36.015	0.012	0.012	0.000	0.000	0.000	0.000
126	A	175	SER	0	-0.004	0.016	35.560	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	176	TYR	0	-0.018	-0.027	37.277	0.013	0.013	0.000	0.000	0.000	0.000
128	A	177	SER	0	0.009	-0.008	39.321	0.010	0.010	0.000	0.000	0.000	0.000
129	A	178	LYS	1	0.912	0.970	36.070	0.191	0.191	0.000	0.000	0.000	0.000
130	A	179	GLN	0	-0.008	-0.001	41.363	0.006	0.006	0.000	0.000	0.000	0.000
131	A	180	LEU	0	-0.004	-0.003	38.560	0.005	0.005	0.000	0.000	0.000	0.000
132	A	181	ILE	0	-0.020	-0.032	39.811	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	182	LEU	0	0.013	0.016	35.551	0.008	0.008	0.000	0.000	0.000	0.000
134	A	183	GLU	-1	-0.892	-0.969	38.933	-0.111	-0.111	0.000	0.000	0.000	0.000
135	A	184	VAL	0	0.001	0.000	34.854	0.006	0.006	0.000	0.000	0.000	0.000
136	A	185	THR	0	-0.043	-0.020	38.279	0.001	0.001	0.000	0.000	0.000	0.000
137	A	186	VAL	0	0.006	0.002	34.670	0.000	0.000	0.000	0.000	0.000	0.000
138	A	187	GLU	-1	-0.882	-0.927	36.639	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	188	SER	0	0.005	-0.011	35.253	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	189	ALA	0	-0.012	-0.008	35.293	0.006	0.006	0.000	0.000	0.000	0.000
141	A	190	ASN	0	-0.009	-0.016	32.895	0.019	0.019	0.000	0.000	0.000	0.000
142	A	191	TYR	0	-0.014	-0.023	36.617	0.001	0.001	0.000	0.000	0.000	0.000
143	A	192	ARG	1	0.936	0.962	38.230	0.093	0.093	0.000	0.000	0.000	0.000
144	A	193	ASN	0	0.021	0.008	37.203	0.008	0.008	0.000	0.000	0.000	0.000
145	A	194	ILE	0	0.096	0.050	33.797	0.000	0.000	0.000	0.000	0.000	0.000
146	A	195	MET	0	-0.031	-0.022	37.299	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	196	ASN	0	-0.052	-0.032	40.801	0.005	0.005	0.000	0.000	0.000	0.000
148	A	197	ASP	-1	-0.895	-0.932	38.691	-0.149	-0.149	0.000	0.000	0.000	0.000
149	A	198	LEU	0	-0.058	-0.029	37.499	0.001	0.001	0.000	0.000	0.000	0.000
150	A	199	LYS	1	0.982	0.994	41.114	0.117	0.117	0.000	0.000	0.000	0.000
151	A	200	ASN	0	-0.028	-0.014	44.402	0.006	0.006	0.000	0.000	0.000	0.000
152	A	201	ARG	1	0.856	0.923	37.464	0.180	0.180	0.000	0.000	0.000	0.000
153	A	202	GLN	0	0.026	0.016	43.756	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	203	SER	0	-0.016	-0.019	44.860	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	204	ASN	0	-0.047	-0.016	44.870	0.006	0.006	0.000	0.000	0.000	0.000
156	A	205	MET	0	-0.014	0.032	40.090	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	206	PRO	0	0.002	0.013	40.491	0.009	0.009	0.000	0.000	0.000	0.000
158	A	207	ALA	0	0.019	0.004	43.484	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	208	PHE	0	-0.038	-0.028	40.278	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	209	SER	0	-0.023	-0.009	45.147	0.007	0.007	0.000	0.000	0.000	0.000
161	A	210	LEU	0	0.004	0.000	44.609	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	211	PHE	0	-0.014	0.000	46.349	0.010	0.010	0.000	0.000	0.000	0.000
163	A	212	SER	0	-0.019	-0.024	46.955	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	213	ILE	0	-0.030	-0.012	44.811	0.005	0.005	0.000	0.000	0.000	0.000
165	A	214	GLY	0	0.075	0.052	46.688	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	215	SER	0	-0.044	-0.039	48.467	0.004	0.004	0.000	0.000	0.000	0.000
167	A	216	LYS	1	0.841	0.906	45.888	0.130	0.130	0.000	0.000	0.000	0.000
168	A	217	LYS	1	0.889	0.957	39.238	0.194	0.194	0.000	0.000	0.000	0.000
169	A	218	GLU	-1	-0.850	-0.918	44.847	-0.130	-0.130	0.000	0.000	0.000	0.000
170	A	219	PHE	0	-0.037	-0.023	40.143	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	220	LEU	0	0.021	0.015	40.537	0.008	0.008	0.000	0.000	0.000	0.000
172	A	221	LEU	0	-0.047	-0.022	41.231	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	222	PRO	0	0.021	0.034	42.209	0.007	0.007	0.000	0.000	0.000	0.000
174	A	223	ASN	0	0.051	0.013	44.870	0.002	0.002	0.000	0.000	0.000	0.000
175	A	224	LYS	1	0.853	0.914	47.403	0.137	0.137	0.000	0.000	0.000	0.000
176	A	225	PRO	0	0.017	0.006	45.872	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	226	LEU	0	0.006	0.012	39.996	0.002	0.002	0.000	0.000	0.000	0.000
178	A	227	THR	0	0.025	-0.013	42.191	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	228	MET	0	-0.083	-0.037	36.941	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	229	ASP	-1	-0.818	-0.905	35.335	-0.223	-0.223	0.000	0.000	0.000	0.000
181	A	230	LYS	1	0.842	0.919	35.789	0.206	0.206	0.000	0.000	0.000	0.000
182	A	231	LYS	1	0.857	0.924	32.666	0.270	0.270	0.000	0.000	0.000	0.000
183	A	232	GLU	-1	-0.743	-0.869	28.508	-0.356	-0.356	0.000	0.000	0.000	0.000
184	A	233	PHE	0	-0.101	-0.078	29.376	0.008	0.008	0.000	0.000	0.000	0.000
185	A	234	VAL	0	0.015	0.018	27.325	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	235	THR	0	0.048	0.000	23.566	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	236	GLU	-1	-0.898	-0.883	17.730	-0.819	-0.819	0.000	0.000	0.000	0.000
188	A	237	SER	0	-0.119	-0.073	20.823	0.018	0.018	0.000	0.000	0.000	0.000
189	A	238	ILE	0	0.067	0.037	14.418	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	239	LYS	1	0.941	0.960	16.196	0.467	0.467	0.000	0.000	0.000	0.000
191	A	240	THR	0	0.096	0.027	15.225	-0.099	-0.099	0.000	0.000	0.000	0.000
192	A	241	ASN	0	0.006	-0.001	12.782	0.004	0.004	0.000	0.000	0.000	0.000
193	A	242	THR	0	-0.011	-0.009	11.314	0.115	0.115	0.000	0.000	0.000	0.000
194	A	243	PHE	0	0.081	0.041	10.019	-0.214	-0.214	0.000	0.000	0.000	0.000
195	A	244	LYS	1	0.899	0.979	9.943	-0.201	-0.201	0.000	0.000	0.000	0.000
196	A	245	GLN	0	-0.047	-0.053	7.494	-0.130	-0.130	0.000	0.000	0.000	0.000
197	A	246	ALA	0	0.008	-0.006	5.302	0.406	0.406	0.000	0.000	0.000	0.000
198	A	247	LEU	0	-0.010	0.013	5.902	-0.570	-0.570	0.000	0.000	0.000	0.000
199	A	248	PHE	0	-0.045	-0.004	8.155	0.082	0.082	0.000	0.000	0.000	0.000
200	A	249	SER	0	0.010	0.003	5.877	0.060	0.060	0.000	0.000	0.000	0.000
201	A	250	ASP	-1	-0.747	-0.844	6.492	1.198	1.198	0.000	0.000	0.000	0.000
202	A	251	PRO	0	-0.060	-0.030	6.757	-0.168	-0.168	0.000	0.000	0.000	0.000
203	A	252	SER	0	-0.115	-0.111	9.868	-0.120	-0.120	0.000	0.000	0.000	0.000
204	A	253	ILE	0	0.015	0.026	12.402	-0.087	-0.087	0.000	0.000	0.000	0.000
205	A	254	VAL	0	-0.066	-0.010	12.372	-0.072	-0.072	0.000	0.000	0.000	0.000
206	A	255	ARG	1	0.917	0.951	14.964	0.044	0.044	0.000	0.000	0.000	0.000
207	A	256	GLU	-1	-0.969	-0.987	18.493	-0.165	-0.165	0.000	0.000	0.000	0.000
208	A	264	ASN	0	-0.018	-0.016	20.396	0.032	0.032	0.000	0.000	0.000	0.000
209	A	265	VAL	0	-0.022	-0.013	20.158	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	266	LEU	0	0.035	0.016	15.584	0.037	0.037	0.000	0.000	0.000	0.000
211	A	267	THR	0	-0.007	-0.011	16.698	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	268	ASP	-1	-0.708	-0.861	13.422	-0.119	-0.119	0.000	0.000	0.000	0.000
213	A	269	GLY	0	-0.097	-0.044	16.245	0.030	0.030	0.000	0.000	0.000	0.000
214	A	270	ILE	0	-0.068	-0.030	14.809	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	271	SER	0	0.019	0.014	14.227	-0.066	-0.066	0.000	0.000	0.000	0.000
216	A	272	ARG	1	0.918	0.958	16.225	0.258	0.258	0.000	0.000	0.000	0.000
217	A	273	LEU	0	0.007	0.001	13.516	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	274	ASP	-1	-0.955	-0.969	16.502	-0.298	-0.298	0.000	0.000	0.000	0.000
219	A	275	VAL	0	0.010	0.005	17.391	-0.065	-0.065	0.000	0.000	0.000	0.000
220	A	276	ASN	0	0.087	0.056	20.138	0.054	0.054	0.000	0.000	0.000	0.000
221	A	277	LEU	0	0.032	-0.020	22.168	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	278	SER	0	-0.040	-0.012	24.812	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	279	GLN	0	-0.040	-0.029	25.843	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	280	ARG	1	0.900	0.969	23.859	0.344	0.344	0.000	0.000	0.000	0.000
225	A	281	GLN	0	0.018	0.004	21.494	-0.061	-0.061	0.000	0.000	0.000	0.000
226	A	282	VAL	0	-0.007	0.005	15.440	0.054	0.054	0.000	0.000	0.000	0.000
227	A	283	GLN	0	-0.028	-0.027	18.394	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	284	PHE	0	0.032	0.029	11.143	0.037	0.037	0.000	0.000	0.000	0.000
229	A	285	GLN	0	0.020	0.010	15.966	0.027	0.027	0.000	0.000	0.000	0.000
230	A	286	GLN	0	0.001	0.005	13.251	-0.080	-0.080	0.000	0.000	0.000	0.000
231	A	287	ARG	1	0.890	0.930	17.784	0.260	0.260	0.000	0.000	0.000	0.000
232	A	288	ASN	0	0.061	0.043	17.012	0.000	0.000	0.000	0.000	0.000	0.000
233	A	289	LEU	0	-0.076	-0.033	20.839	0.022	0.022	0.000	0.000	0.000	0.000
234	A	290	VAL	0	0.005	-0.013	22.405	0.020	0.020	0.000	0.000	0.000	0.000
235	A	291	GLN	0	0.004	-0.006	22.816	0.005	0.005	0.000	0.000	0.000	0.000
236	A	292	SER	0	-0.111	-0.037	20.711	0.016	0.016	0.000	0.000	0.000	0.000
237	A	293	THR	0	-0.027	-0.009	22.564	0.015	0.015	0.000	0.000	0.000	0.000
238	A	294	SER	0	0.005	0.000	21.863	0.011	0.011	0.000	0.000	0.000	0.000
239	A	295	TYR	0	-0.040	-0.019	17.926	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	296	GLN	0	0.074	0.042	22.882	0.007	0.007	0.000	0.000	0.000	0.000
241	A	297	THR	0	0.065	0.013	23.260	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	298	GLY	0	0.006	0.001	22.729	-0.040	-0.040	0.000	0.000	0.000	0.000
243	A	299	GLU	-1	-0.845	-0.930	18.584	-0.442	-0.442	0.000	0.000	0.000	0.000
244	A	300	LEU	0	0.011	0.007	18.502	-0.077	-0.077	0.000	0.000	0.000	0.000
245	A	301	ILE	0	0.012	0.034	18.018	-0.094	-0.094	0.000	0.000	0.000	0.000
246	A	302	LYS	1	0.869	0.937	17.099	0.254	0.254	0.000	0.000	0.000	0.000
247	A	303	LYS	1	0.877	0.952	14.184	0.472	0.472	0.000	0.000	0.000	0.000
248	A	304	SER	0	-0.011	-0.023	13.043	-0.176	-0.176	0.000	0.000	0.000	0.000
249	A	305	GLN	0	0.036	0.033	13.287	-0.088	-0.088	0.000	0.000	0.000	0.000
250	A	306	LYS	1	0.909	0.940	10.461	0.602	0.602	0.000	0.000	0.000	0.000
251	A	307	TYR	0	0.077	0.059	8.994	-0.415	-0.415	0.000	0.000	0.000	0.000
252	A	308	LEU	0	-0.030	-0.019	8.686	-0.486	-0.486	0.000	0.000	0.000	0.000
253	A	309	GLU	-1	-0.789	-0.877	7.842	-2.646	-2.646	0.000	0.000	0.000	0.000
254	A	310	ASP	-1	-0.917	-0.973	4.686	-3.671	-3.579	-0.001	-0.004	-0.087	0.000
255	A	311	THR	0	-0.035	-0.002	4.165	-3.034	-2.909	-0.001	-0.042	-0.082	0.000
256	A	312	GLY	0	-0.079	-0.034	6.463	0.300	0.300	0.000	0.000	0.000	0.000
257	A	313	SER	0	0.011	-0.008	8.058	0.752	0.752	0.000	0.000	0.000	0.000
258	A	314	TRP	0	0.008	0.027	11.095	0.505	0.505	0.000	0.000	0.000	0.000
259	A	315	THR	0	-0.039	-0.028	13.409	0.072	0.072	0.000	0.000	0.000	0.000
260	A	316	ASP	-1	-0.861	-0.926	15.178	-0.673	-0.673	0.000	0.000	0.000	0.000
261	A	317	HIS	0	0.074	0.044	16.901	-0.162	-0.162	0.000	0.000	0.000	0.000
262	A	318	TYR	0	-0.044	-0.028	17.043	0.097	0.097	0.000	0.000	0.000	0.000
263	A	319	GLN	0	0.033	0.004	18.883	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	320	PHE	0	-0.054	-0.030	20.974	0.010	0.010	0.000	0.000	0.000	0.000
265	A	321	PHE	0	-0.062	-0.029	22.143	0.042	0.042	0.000	0.000	0.000	0.000
266	A	322	ASN	0	0.001	-0.035	24.756	0.027	0.027	0.000	0.000	0.000	0.000
267	A	323	ILE	0	-0.040	-0.003	23.438	-0.046	-0.046	0.000	0.000	0.000	0.000
268	A	324	ASN	0	-0.062	-0.020	25.737	0.054	0.054	0.000	0.000	0.000	0.000
269	A	325	ASP	-1	-0.846	-0.902	27.644	-0.254	-0.254	0.000	0.000	0.000	0.000
270	A	326	SER	0	-0.109	-0.071	27.624	0.003	0.003	0.000	0.000	0.000	0.000
271	A	327	GLN	0	0.017	-0.008	23.984	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	328	GLN	0	-0.021	-0.003	22.574	-0.047	-0.047	0.000	0.000	0.000	0.000
273	A	329	LEU	0	0.009	-0.001	19.515	0.033	0.033	0.000	0.000	0.000	0.000
274	A	330	SER	0	-0.028	-0.005	20.892	-0.045	-0.045	0.000	0.000	0.000	0.000
275	A	331	PHE	0	0.048	0.024	17.986	0.006	0.006	0.000	0.000	0.000	0.000
276	A	332	TYR	0	-0.006	-0.014	21.090	0.003	0.003	0.000	0.000	0.000	0.000
277	A	333	ILE	0	0.024	0.038	21.306	-0.033	-0.033	0.000	0.000	0.000	0.000
278	A	334	PHE	0	0.010	-0.027	22.363	0.070	0.070	0.000	0.000	0.000	0.000
279	A	335	MET	0	-0.006	0.004	23.736	-0.045	-0.045	0.000	0.000	0.000	0.000
280	A	336	ASP	-1	-0.777	-0.842	26.379	-0.337	-0.337	0.000	0.000	0.000	0.000
281	A	337	GLN	0	0.010	0.012	25.410	-0.021	-0.021	0.000	0.000	0.000	0.000
282	A	338	ILE	0	-0.030	0.007	27.753	0.025	0.025	0.000	0.000	0.000	0.000
283	A	339	PRO	0	-0.026	0.000	27.079	-0.033	-0.033	0.000	0.000	0.000	0.000
284	A	340	VAL	0	0.021	0.035	25.672	0.037	0.037	0.000	0.000	0.000	0.000
285	A	341	ILE	0	0.009	-0.002	26.869	-0.025	-0.025	0.000	0.000	0.000	0.000
286	A	342	ASN	0	0.037	-0.003	29.172	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	343	SER	0	-0.033	-0.030	30.893	0.020	0.020	0.000	0.000	0.000	0.000
288	A	344	THR	0	-0.012	-0.003	34.315	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	345	ALA	0	0.018	0.014	36.665	0.002	0.002	0.000	0.000	0.000	0.000
290	A	346	LYS	1	0.884	0.925	36.644	0.228	0.228	0.000	0.000	0.000	0.000
291	A	347	PRO	0	0.012	0.032	32.943	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	348	PHE	0	-0.003	-0.013	26.088	0.009	0.009	0.000	0.000	0.000	0.000
293	A	349	GLY	0	0.001	0.007	27.252	-0.030	-0.030	0.000	0.000	0.000	0.000
294	A	350	ALA	0	0.013	-0.009	26.992	0.028	0.028	0.000	0.000	0.000	0.000
295	A	351	THR	0	-0.063	-0.045	23.371	0.013	0.013	0.000	0.000	0.000	0.000
296	A	352	SER	0	0.003	0.021	24.035	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	353	ALA	0	0.005	0.005	22.307	-0.030	-0.030	0.000	0.000	0.000	0.000
298	A	354	ILE	0	0.004	0.011	15.301	0.018	0.018	0.000	0.000	0.000	0.000
299	A	355	THR	0	-0.089	-0.059	19.163	0.067	0.067	0.000	0.000	0.000	0.000
300	A	356	VAL	0	0.036	0.018	15.536	-0.034	-0.034	0.000	0.000	0.000	0.000
301	A	357	GLN	0	-0.013	0.008	18.212	0.071	0.071	0.000	0.000	0.000	0.000
302	A	358	TRP	0	0.023	0.014	12.179	-0.028	-0.028	0.000	0.000	0.000	0.000
303	A	359	ALA	0	0.009	0.008	17.947	0.067	0.067	0.000	0.000	0.000	0.000
304	A	360	ASN	0	0.072	0.001	18.743	-0.042	-0.042	0.000	0.000	0.000	0.000
305	A	361	ASP	-1	-0.893	-0.939	16.483	-0.227	-0.227	0.000	0.000	0.000	0.000
306	A	362	ASP	-1	-0.851	-0.929	12.951	-0.611	-0.611	0.000	0.000	0.000	0.000
307	A	363	ILE	0	-0.041	-0.001	12.894	0.047	0.047	0.000	0.000	0.000	0.000
308	A	364	LEU	0	-0.055	-0.027	15.203	0.051	0.051	0.000	0.000	0.000	0.000
309	A	365	SER	0	0.004	-0.042	17.897	0.050	0.050	0.000	0.000	0.000	0.000
310	A	366	TYR	0	0.023	0.009	11.661	0.124	0.124	0.000	0.000	0.000	0.000
311	A	367	LYS	1	0.895	0.962	16.660	0.517	0.517	0.000	0.000	0.000	0.000
312	A	368	ARG	1	0.868	0.935	14.172	1.259	1.259	0.000	0.000	0.000	0.000
313	A	369	PRO	0	0.080	0.050	18.787	0.054	0.054	0.000	0.000	0.000	0.000
314	A	370	ASN	0	-0.006	-0.002	18.335	-0.101	-0.101	0.000	0.000	0.000	0.000
315	A	371	TYR	0	-0.031	-0.016	19.480	0.033	0.033	0.000	0.000	0.000	0.000
316	A	372	SER	0	-0.032	-0.024	17.786	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	373	LEU	0	-0.017	-0.025	19.835	0.101	0.101	0.000	0.000	0.000	0.000
318	A	374	GLY	0	0.070	0.050	21.026	-0.046	-0.046	0.000	0.000	0.000	0.000
319	A	375	THR	0	-0.059	-0.051	22.408	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	376	ASN	0	-0.002	0.031	25.007	0.013	0.013	0.000	0.000	0.000	0.000
321	A	377	PRO	0	-0.002	-0.051	26.889	0.007	0.007	0.000	0.000	0.000	0.000
322	A	378	ILE	0	-0.009	0.028	29.918	0.008	0.008	0.000	0.000	0.000	0.000
323	A	379	LYS	1	0.887	0.950	33.697	0.205	0.205	0.000	0.000	0.000	0.000
324	A	380	THR	0	-0.082	-0.075	36.968	0.012	0.012	0.000	0.000	0.000	0.000
325	A	381	SER	0	-0.081	-0.036	37.972	0.006	0.006	0.000	0.000	0.000	0.000
326	A	382	GLU	-1	-0.830	-0.899	39.267	-0.181	-0.181	0.000	0.000	0.000	0.000
327	A	383	THR	0	-0.048	-0.020	40.317	0.004	0.004	0.000	0.000	0.000	0.000
328	A	384	GLU	-1	-0.818	-0.878	42.397	-0.167	-0.167	0.000	0.000	0.000	0.000
329	A	385	LEU	0	-0.057	0.001	38.681	0.000	0.000	0.000	0.000	0.000	0.000
330	A	386	MET	0	-0.015	-0.016	42.632	0.009	0.009	0.000	0.000	0.000	0.000
331	A	387	GLY	0	0.045	0.027	44.209	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	388	GLY	0	0.113	0.041	45.880	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	389	SER	0	-0.012	0.010	46.769	0.000	0.000	0.000	0.000	0.000	0.000
334	A	390	GLU	-1	-0.845	-0.943	48.015	-0.145	-0.145	0.000	0.000	0.000	0.000
335	A	391	VAL	0	0.013	0.021	43.465	0.000	0.000	0.000	0.000	0.000	0.000
336	A	392	LYS	1	0.935	0.962	46.448	0.126	0.126	0.000	0.000	0.000	0.000
337	A	393	MET	0	0.011	-0.009	48.774	0.002	0.002	0.000	0.000	0.000	0.000
338	A	394	LEU	0	-0.037	-0.015	45.475	0.004	0.004	0.000	0.000	0.000	0.000
339	A	395	LEU	0	0.033	-0.007	43.246	0.003	0.003	0.000	0.000	0.000	0.000
340	A	396	SER	0	-0.032	-0.012	47.353	0.003	0.003	0.000	0.000	0.000	0.000
341	A	397	LYS	1	0.866	0.947	50.687	0.131	0.131	0.000	0.000	0.000	0.000
342	A	398	GLN	0	0.011	-0.007	46.299	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	399	THR	0	-0.025	0.006	48.554	0.001	0.001	0.000	0.000	0.000	0.000
344	A	400	ALA	0	-0.012	-0.003	43.973	0.000	0.000	0.000	0.000	0.000	0.000
345	A	401	TYR	0	0.035	0.011	39.504	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	402	ASP	-1	-0.734	-0.830	44.552	-0.136	-0.136	0.000	0.000	0.000	0.000
347	A	403	THR	0	0.055	0.013	44.742	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	404	ASP	-1	-0.883	-0.946	45.018	-0.137	-0.137	0.000	0.000	0.000	0.000
349	A	405	LYS	1	0.770	0.869	41.755	0.147	0.147	0.000	0.000	0.000	0.000
350	A	406	ILE	0	-0.058	-0.012	40.114	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	407	ASP	-1	-0.846	-0.945	35.540	-0.232	-0.232	0.000	0.000	0.000	0.000
352	A	408	GLN	0	-0.055	-0.038	32.644	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	409	ILE	0	0.002	0.009	37.336	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	410	PHE	0	-0.028	-0.015	31.412	0.002	0.002	0.000	0.000	0.000	0.000
355	A	411	LEU	0	0.054	0.019	34.559	0.002	0.002	0.000	0.000	0.000	0.000
356	A	412	ALA	0	-0.005	-0.009	31.692	-0.020	-0.020	0.000	0.000	0.000	0.000
357	A	413	TYR	0	-0.020	-0.051	29.283	0.026	0.026	0.000	0.000	0.000	0.000
358	A	414	GLN	0	-0.016	-0.007	31.164	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	415	LEU	0	-0.009	0.010	27.052	0.018	0.018	0.000	0.000	0.000	0.000
360	A	428	LEU	0	-0.034	-0.014	27.449	0.005	0.005	0.000	0.000	0.000	0.000
361	A	429	GLU	-1	-0.921	-0.981	31.856	-0.212	-0.212	0.000	0.000	0.000	0.000
362	A	430	PRO	0	0.047	0.026	35.136	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	431	VAL	0	-0.009	-0.026	35.795	0.017	0.017	0.000	0.000	0.000	0.000
364	A	432	TRP	0	0.014	0.020	36.326	-0.015	-0.015	0.000	0.000	0.000	0.000
365	A	433	ALA	0	0.018	0.026	34.508	0.005	0.005	0.000	0.000	0.000	0.000
366	A	434	MET	0	0.003	0.009	36.525	0.008	0.008	0.000	0.000	0.000	0.000
367	A	435	LYS	1	0.919	0.978	31.396	0.284	0.284	0.000	0.000	0.000	0.000
368	A	436	VAL	0	0.001	-0.016	35.698	0.014	0.014	0.000	0.000	0.000	0.000
369	A	437	ASN	0	0.022	0.002	36.927	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	438	GLY	0	0.020	0.021	32.782	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	439	LYS	1	0.900	0.956	32.034	0.218	0.218	0.000	0.000	0.000	0.000
372	A	440	ILE	0	0.024	0.009	29.624	0.013	0.013	0.000	0.000	0.000	0.000
373	A	441	VAL	0	-0.057	-0.027	33.440	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	442	PRO	0	0.039	0.018	34.795	0.004	0.004	0.000	0.000	0.000	0.000
375	A	443	ILE	0	-0.030	-0.028	37.197	0.014	0.014	0.000	0.000	0.000	0.000
376	A	444	THR	0	0.042	0.023	39.647	0.003	0.003	0.000	0.000	0.000	0.000
377	A	445	LYS	1	0.882	0.927	42.138	0.162	0.162	0.000	0.000	0.000	0.000
378	A	446	ASP	-1	-0.883	-0.947	40.655	-0.197	-0.197	0.000	0.000	0.000	0.000
379	A	447	LEU	0	-0.068	-0.031	44.173	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:HIS)