FMO DATABASE

FMODB ID: YVR62

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6725488.821139
FMO2-HF: Nuclear repulsion	6573261.579541
FMO2-HF: Total energy	-152227.241598
FMO2-MP2: Total energy	-152676.872099

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.
-10.565	-8.394	-0.014	-0.797	-1.361	0.003

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 : -0.018 / q_NPA : -0.014

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	0.107	0.066	3.666	-2.981	-1.160	-0.011	-0.742	-1.068	0.003
4	A	53	GLU	-1	-0.871	-0.952	5.338	-0.111	0.008	-0.001	-0.006	-0.112	0.000
5	A	54	LYS	1	0.830	0.922	8.629	1.631	1.631	0.000	0.000	0.000	0.000
6	A	55	THR	0	0.014	0.025	9.489	-0.216	-0.216	0.000	0.000	0.000	0.000
7	A	56	THR	0	-0.085	-0.064	9.451	-0.140	-0.140	0.000	0.000	0.000	0.000
8	A	57	GLN	0	-0.030	-0.037	11.137	0.291	0.291	0.000	0.000	0.000	0.000
9	A	58	LYS	1	0.871	0.921	13.489	0.706	0.706	0.000	0.000	0.000	0.000
10	A	59	LEU	0	0.060	0.024	15.636	0.011	0.011	0.000	0.000	0.000	0.000
11	A	60	SER	0	0.009	0.001	17.732	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	61	GLU	-1	-0.787	-0.869	16.922	-0.776	-0.776	0.000	0.000	0.000	0.000
13	A	62	THR	0	0.019	-0.004	16.131	0.015	0.015	0.000	0.000	0.000	0.000
14	A	63	VAL	0	-0.036	-0.021	19.112	0.037	0.037	0.000	0.000	0.000	0.000
15	A	64	ARG	1	0.737	0.840	22.243	0.512	0.512	0.000	0.000	0.000	0.000
16	A	65	PRO	0	-0.017	0.002	25.203	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	66	ARG	1	0.882	0.947	28.182	0.301	0.301	0.000	0.000	0.000	0.000
18	A	67	ASP	-1	-0.874	-0.928	29.621	-0.268	-0.268	0.000	0.000	0.000	0.000
19	A	68	MET	0	-0.011	0.003	30.595	0.009	0.009	0.000	0.000	0.000	0.000
20	A	69	PHE	0	-0.021	0.001	34.994	0.006	0.006	0.000	0.000	0.000	0.000
21	A	70	ILE	0	0.038	0.034	38.764	0.000	0.000	0.000	0.000	0.000	0.000
22	A	71	HIS	0	-0.056	-0.031	40.295	0.008	0.008	0.000	0.000	0.000	0.000
23	A	72	ASP	-1	-0.801	-0.938	44.493	-0.118	-0.118	0.000	0.000	0.000	0.000
24	A	73	ASP	-1	-0.839	-0.911	47.996	-0.101	-0.101	0.000	0.000	0.000	0.000
25	A	74	GLY	0	-0.071	-0.021	50.497	0.002	0.002	0.000	0.000	0.000	0.000
26	A	75	ALA	0	-0.065	-0.026	48.886	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	76	HIS	1	0.845	0.885	43.678	0.147	0.147	0.000	0.000	0.000	0.000
28	A	77	TYR	0	-0.005	0.024	43.185	0.002	0.002	0.000	0.000	0.000	0.000
29	A	78	LYS	1	0.856	0.925	34.914	0.250	0.250	0.000	0.000	0.000	0.000
30	A	79	VAL	0	0.032	-0.009	35.596	0.006	0.006	0.000	0.000	0.000	0.000
31	A	80	ASP	-1	-0.925	-0.969	35.416	-0.217	-0.217	0.000	0.000	0.000	0.000
32	A	81	ASP	-1	-0.806	-0.872	34.508	-0.229	-0.229	0.000	0.000	0.000	0.000
33	A	82	ASN	0	0.043	-0.018	28.971	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	83	ALA	0	0.029	0.026	30.199	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	84	LEU	0	0.015	0.009	31.150	0.003	0.003	0.000	0.000	0.000	0.000
36	A	85	TYR	0	-0.027	-0.042	26.863	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	86	GLU	-1	-0.788	-0.890	24.839	-0.450	-0.450	0.000	0.000	0.000	0.000
38	A	87	GLU	-1	-0.943	-0.938	27.834	-0.226	-0.226	0.000	0.000	0.000	0.000
39	A	88	ILE	0	-0.032	-0.023	30.185	0.008	0.008	0.000	0.000	0.000	0.000
40	A	89	TRP	0	-0.055	-0.049	23.706	0.022	0.022	0.000	0.000	0.000	0.000
41	A	90	SER	0	-0.058	-0.041	25.363	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	91	ASP	-1	-0.736	-0.857	26.440	-0.169	-0.169	0.000	0.000	0.000	0.000
43	A	92	LEU	0	-0.016	-0.008	29.224	0.015	0.015	0.000	0.000	0.000	0.000
44	A	93	PRO	0	-0.063	-0.044	24.959	0.013	0.013	0.000	0.000	0.000	0.000
45	A	94	HIS	0	-0.040	-0.003	24.607	0.027	0.027	0.000	0.000	0.000	0.000
46	A	95	TRP	0	-0.135	-0.066	29.042	0.023	0.023	0.000	0.000	0.000	0.000
47	A	96	ASP	-1	-0.822	-0.910	32.047	-0.105	-0.105	0.000	0.000	0.000	0.000
48	A	97	VAL	0	-0.010	-0.014	32.552	0.006	0.006	0.000	0.000	0.000	0.000
49	A	98	LYS	1	0.767	0.881	34.513	0.095	0.095	0.000	0.000	0.000	0.000
50	A	99	GLY	0	0.015	-0.008	37.845	0.008	0.008	0.000	0.000	0.000	0.000
51	A	100	ILE	0	-0.030	0.000	35.734	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	101	LYS	1	0.875	0.935	38.574	0.101	0.101	0.000	0.000	0.000	0.000
53	A	102	ASP	-1	-0.835	-0.866	41.112	-0.132	-0.132	0.000	0.000	0.000	0.000
54	A	103	ILE	0	-0.015	-0.015	42.304	0.008	0.008	0.000	0.000	0.000	0.000
55	A	104	SER	0	0.022	-0.029	42.785	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	105	ASP	-1	-0.918	-0.941	45.073	-0.092	-0.092	0.000	0.000	0.000	0.000
57	A	106	GLN	0	-0.101	-0.050	48.091	0.007	0.007	0.000	0.000	0.000	0.000
58	A	107	TYR	0	-0.050	-0.020	46.464	0.002	0.002	0.000	0.000	0.000	0.000
59	A	108	ASP	-1	-0.805	-0.898	49.670	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	109	LYS	1	0.961	0.965	49.180	0.106	0.106	0.000	0.000	0.000	0.000
61	A	110	ALA	0	-0.015	-0.012	49.987	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	111	GLY	0	0.040	0.023	51.637	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	112	PHE	0	0.022	0.016	42.073	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	113	LYS	1	0.895	0.936	46.813	0.124	0.124	0.000	0.000	0.000	0.000
65	A	114	SER	0	0.006	-0.012	47.916	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	115	TRP	0	0.025	0.020	42.069	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	116	PHE	0	-0.009	-0.010	39.228	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	117	TYR	0	-0.076	-0.056	42.861	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	118	GLY	0	0.021	0.028	46.053	0.001	0.001	0.000	0.000	0.000	0.000
70	A	119	ILE	0	-0.042	-0.018	48.094	0.003	0.003	0.000	0.000	0.000	0.000
71	A	120	GLY	0	0.038	0.014	51.322	0.002	0.002	0.000	0.000	0.000	0.000
72	A	121	GLY	0	0.012	0.010	53.426	0.000	0.000	0.000	0.000	0.000	0.000
73	A	122	SER	0	-0.075	-0.026	48.505	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	123	GLU	-1	-0.830	-0.911	47.059	-0.105	-0.105	0.000	0.000	0.000	0.000
75	A	124	ALA	0	0.039	0.030	45.813	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	125	LYS	1	0.812	0.905	41.863	0.127	0.127	0.000	0.000	0.000	0.000
77	A	126	LEU	0	-0.004	0.007	35.760	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	127	ASP	-1	-0.776	-0.884	37.432	-0.207	-0.207	0.000	0.000	0.000	0.000
79	A	128	LEU	0	0.019	0.011	31.023	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	129	GLN	0	-0.038	-0.037	33.495	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	130	PHE	0	0.021	0.013	26.774	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	131	SER	0	-0.006	-0.012	27.979	0.023	0.023	0.000	0.000	0.000	0.000
83	A	132	ASP	-1	-0.794	-0.895	28.022	-0.331	-0.331	0.000	0.000	0.000	0.000
84	A	133	THR	0	-0.110	-0.043	30.088	0.011	0.011	0.000	0.000	0.000	0.000
85	A	134	ILE	0	0.022	-0.003	25.885	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	135	PRO	0	0.015	0.002	25.467	0.027	0.027	0.000	0.000	0.000	0.000
87	A	136	ILE	0	0.046	0.023	27.452	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	137	ASP	-1	-0.836	-0.904	23.360	-0.314	-0.314	0.000	0.000	0.000	0.000
89	A	138	ILE	0	-0.017	-0.010	21.679	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	139	PHE	0	0.031	0.013	24.303	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	140	GLN	0	0.048	0.036	26.573	0.017	0.017	0.000	0.000	0.000	0.000
92	A	141	THR	0	-0.037	-0.027	20.049	0.010	0.010	0.000	0.000	0.000	0.000
93	A	142	LEU	0	-0.075	-0.037	21.307	0.001	0.001	0.000	0.000	0.000	0.000
94	A	143	PHE	0	0.004	0.000	23.287	0.000	0.000	0.000	0.000	0.000	0.000
95	A	144	LYS	1	0.930	0.986	19.541	0.300	0.300	0.000	0.000	0.000	0.000
96	A	145	TRP	0	0.006	0.013	25.358	0.021	0.021	0.000	0.000	0.000	0.000
97	A	146	SER	0	0.027	0.012	27.672	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	147	ASN	0	-0.030	-0.035	29.757	0.020	0.020	0.000	0.000	0.000	0.000
99	A	148	GLN	0	-0.008	-0.007	30.003	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	149	SER	0	-0.007	0.020	32.249	0.002	0.002	0.000	0.000	0.000	0.000
101	A	150	PHE	0	0.031	-0.015	33.887	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	151	GLU	-1	-0.863	-0.907	31.019	-0.147	-0.147	0.000	0.000	0.000	0.000
103	A	152	TYR	0	-0.043	-0.027	30.829	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	153	SER	0	-0.096	-0.043	32.951	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	154	SER	0	-0.007	-0.015	30.634	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	155	PHE	0	0.007	-0.020	31.288	0.015	0.015	0.000	0.000	0.000	0.000
107	A	156	ASP	-1	-0.768	-0.869	31.405	-0.244	-0.244	0.000	0.000	0.000	0.000
108	A	157	HIS	1	0.794	0.910	33.149	0.217	0.217	0.000	0.000	0.000	0.000
109	A	158	ILE	0	0.042	0.044	30.400	0.007	0.007	0.000	0.000	0.000	0.000
110	A	159	LEU	0	-0.051	-0.017	34.691	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	160	ILE	0	0.015	-0.016	34.415	0.008	0.008	0.000	0.000	0.000	0.000
112	A	161	PRO	0	0.019	0.026	38.978	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	162	PHE	0	0.024	0.023	41.399	0.000	0.000	0.000	0.000	0.000	0.000
114	A	163	ASN	0	-0.056	-0.042	44.132	0.002	0.002	0.000	0.000	0.000	0.000
115	A	164	GLU	-1	-0.711	-0.830	42.856	-0.097	-0.097	0.000	0.000	0.000	0.000
116	A	165	THR	0	-0.051	-0.038	44.151	0.000	0.000	0.000	0.000	0.000	0.000
117	A	166	LYS	1	0.828	0.904	46.084	0.092	0.092	0.000	0.000	0.000	0.000
118	A	167	ALA	0	0.049	0.025	43.323	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	168	ASN	0	-0.012	0.000	41.679	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	169	LYS	1	0.814	0.903	39.656	0.105	0.105	0.000	0.000	0.000	0.000
121	A	170	LYS	1	0.844	0.917	40.252	0.098	0.098	0.000	0.000	0.000	0.000
122	A	171	ILE	0	0.019	0.022	33.944	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	172	TYR	0	-0.040	-0.038	37.783	0.009	0.009	0.000	0.000	0.000	0.000
124	A	173	LEU	0	-0.014	0.024	32.587	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	174	VAL	0	0.025	-0.018	35.801	0.012	0.012	0.000	0.000	0.000	0.000
126	A	175	SER	0	-0.007	0.017	35.602	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	176	TYR	0	-0.011	-0.025	37.281	0.013	0.013	0.000	0.000	0.000	0.000
128	A	177	SER	0	0.001	-0.010	39.325	0.009	0.009	0.000	0.000	0.000	0.000
129	A	178	LYS	1	0.916	0.969	35.637	0.199	0.199	0.000	0.000	0.000	0.000
130	A	179	GLN	0	-0.024	-0.007	41.347	0.008	0.008	0.000	0.000	0.000	0.000
131	A	180	LEU	0	0.000	0.010	38.536	0.005	0.005	0.000	0.000	0.000	0.000
132	A	181	ILE	0	-0.035	-0.031	39.820	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	182	LEU	0	0.027	0.021	35.700	0.007	0.007	0.000	0.000	0.000	0.000
134	A	183	GLU	-1	-0.774	-0.891	38.720	-0.109	-0.109	0.000	0.000	0.000	0.000
135	A	184	VAL	0	0.002	-0.001	34.517	0.006	0.006	0.000	0.000	0.000	0.000
136	A	185	THR	0	-0.057	-0.027	37.923	0.001	0.001	0.000	0.000	0.000	0.000
137	A	186	VAL	0	0.004	-0.001	34.419	0.000	0.000	0.000	0.000	0.000	0.000
138	A	187	GLU	-1	-0.856	-0.910	36.337	-0.073	-0.073	0.000	0.000	0.000	0.000
139	A	188	SER	0	-0.011	-0.026	34.884	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	189	ALA	0	-0.017	-0.004	35.047	0.006	0.006	0.000	0.000	0.000	0.000
141	A	190	ASN	0	-0.014	-0.027	32.537	0.017	0.017	0.000	0.000	0.000	0.000
142	A	191	TYR	0	-0.007	-0.005	36.392	0.000	0.000	0.000	0.000	0.000	0.000
143	A	192	ARG	1	0.950	0.965	37.978	0.090	0.090	0.000	0.000	0.000	0.000
144	A	193	ASN	0	0.003	0.004	37.649	0.009	0.009	0.000	0.000	0.000	0.000
145	A	194	ILE	0	0.089	0.043	33.583	0.000	0.000	0.000	0.000	0.000	0.000
146	A	195	MET	0	-0.026	-0.017	36.980	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	196	ASN	0	-0.029	-0.019	40.558	0.005	0.005	0.000	0.000	0.000	0.000
148	A	197	ASP	-1	-0.912	-0.945	38.800	-0.144	-0.144	0.000	0.000	0.000	0.000
149	A	198	LEU	0	-0.039	-0.023	37.303	0.000	0.000	0.000	0.000	0.000	0.000
150	A	199	LYS	1	0.906	0.961	40.892	0.122	0.122	0.000	0.000	0.000	0.000
151	A	200	ASN	0	-0.035	-0.015	44.169	0.007	0.007	0.000	0.000	0.000	0.000
152	A	201	ARG	1	0.827	0.893	37.586	0.179	0.179	0.000	0.000	0.000	0.000
153	A	202	GLN	0	-0.008	0.000	43.566	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	203	SER	0	-0.009	-0.016	44.710	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	204	ASN	0	-0.057	-0.022	44.726	0.006	0.006	0.000	0.000	0.000	0.000
156	A	205	MET	0	-0.010	0.031	39.648	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	206	PRO	0	0.003	0.013	40.403	0.008	0.008	0.000	0.000	0.000	0.000
158	A	207	ALA	0	0.006	0.002	43.374	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	208	PHE	0	-0.015	-0.021	39.865	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	209	SER	0	-0.011	-0.017	45.015	0.007	0.007	0.000	0.000	0.000	0.000
161	A	210	LEU	0	-0.011	-0.004	44.431	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	211	PHE	0	0.000	0.010	46.277	0.010	0.010	0.000	0.000	0.000	0.000
163	A	212	SER	0	-0.006	-0.034	46.793	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	213	ILE	0	-0.031	-0.003	44.756	0.006	0.006	0.000	0.000	0.000	0.000
165	A	214	GLY	0	0.047	0.038	46.685	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	215	SER	0	-0.070	-0.069	48.456	0.005	0.005	0.000	0.000	0.000	0.000
167	A	216	LYS	1	0.834	0.893	45.989	0.129	0.129	0.000	0.000	0.000	0.000
168	A	217	LYS	1	0.835	0.924	39.117	0.197	0.197	0.000	0.000	0.000	0.000
169	A	218	GLU	-1	-0.831	-0.889	44.870	-0.128	-0.128	0.000	0.000	0.000	0.000
170	A	219	PHE	0	-0.037	-0.024	40.230	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	220	LEU	0	0.019	0.016	40.360	0.008	0.008	0.000	0.000	0.000	0.000
172	A	221	LEU	0	-0.038	-0.018	41.255	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	222	PRO	0	0.012	0.028	41.962	0.007	0.007	0.000	0.000	0.000	0.000
174	A	223	ASN	0	0.030	0.014	44.747	0.002	0.002	0.000	0.000	0.000	0.000
175	A	224	LYS	1	0.884	0.932	47.304	0.134	0.134	0.000	0.000	0.000	0.000
176	A	225	PRO	0	0.006	0.005	45.775	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	226	LEU	0	0.008	0.013	39.856	0.002	0.002	0.000	0.000	0.000	0.000
178	A	227	THR	0	0.012	-0.009	42.412	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	228	MET	0	-0.069	-0.031	36.902	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	229	ASP	-1	-0.760	-0.870	35.498	-0.213	-0.213	0.000	0.000	0.000	0.000
181	A	230	LYS	1	0.789	0.878	35.735	0.199	0.199	0.000	0.000	0.000	0.000
182	A	231	LYS	1	0.864	0.933	32.632	0.268	0.268	0.000	0.000	0.000	0.000
183	A	232	GLU	-1	-0.743	-0.864	28.331	-0.344	-0.344	0.000	0.000	0.000	0.000
184	A	233	PHE	0	-0.091	-0.074	29.384	0.008	0.008	0.000	0.000	0.000	0.000
185	A	234	VAL	0	0.018	0.021	27.349	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	235	THR	0	0.011	0.015	23.501	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	236	GLU	-1	-0.787	-0.836	17.649	-0.839	-0.839	0.000	0.000	0.000	0.000
188	A	237	SER	0	-0.122	-0.075	20.820	0.039	0.039	0.000	0.000	0.000	0.000
189	A	238	ILE	0	0.038	0.020	14.446	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	239	LYS	1	0.953	0.970	16.212	0.504	0.504	0.000	0.000	0.000	0.000
191	A	240	THR	0	0.092	0.025	15.202	-0.097	-0.097	0.000	0.000	0.000	0.000
192	A	241	ASN	0	0.017	0.002	13.216	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	242	THR	0	-0.012	-0.010	11.288	0.110	0.110	0.000	0.000	0.000	0.000
194	A	243	PHE	0	0.074	0.042	10.000	-0.208	-0.208	0.000	0.000	0.000	0.000
195	A	244	LYS	1	0.868	0.955	9.936	-0.233	-0.233	0.000	0.000	0.000	0.000
196	A	245	GLN	0	-0.015	-0.038	7.519	-0.094	-0.094	0.000	0.000	0.000	0.000
197	A	246	ALA	0	0.015	0.007	5.307	0.394	0.394	0.000	0.000	0.000	0.000
198	A	247	LEU	0	-0.010	0.006	5.920	-0.605	-0.605	0.000	0.000	0.000	0.000
199	A	248	PHE	0	-0.034	0.001	8.158	0.085	0.085	0.000	0.000	0.000	0.000
200	A	249	SER	0	0.037	0.014	5.886	0.003	0.003	0.000	0.000	0.000	0.000
201	A	250	ASP	-1	-0.813	-0.894	6.474	1.151	1.151	0.000	0.000	0.000	0.000
202	A	251	PRO	0	-0.052	-0.031	6.745	-0.150	-0.150	0.000	0.000	0.000	0.000
203	A	252	SER	0	-0.104	-0.075	9.826	-0.128	-0.128	0.000	0.000	0.000	0.000
204	A	253	ILE	0	0.027	0.027	12.350	-0.078	-0.078	0.000	0.000	0.000	0.000
205	A	254	VAL	0	-0.093	-0.023	12.192	-0.067	-0.067	0.000	0.000	0.000	0.000
206	A	255	ARG	1	0.914	0.952	14.931	0.055	0.055	0.000	0.000	0.000	0.000
207	A	256	GLU	-1	-0.899	-0.939	18.459	-0.184	-0.184	0.000	0.000	0.000	0.000
208	A	264	ASN	0	-0.026	-0.017	20.244	0.035	0.035	0.000	0.000	0.000	0.000
209	A	265	VAL	0	-0.026	-0.018	20.143	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	266	LEU	0	0.019	0.009	15.732	0.034	0.034	0.000	0.000	0.000	0.000
211	A	267	THR	0	-0.018	-0.018	16.789	-0.046	-0.046	0.000	0.000	0.000	0.000
212	A	268	ASP	-1	-0.706	-0.865	13.407	-0.165	-0.165	0.000	0.000	0.000	0.000
213	A	269	GLY	0	-0.109	-0.056	16.229	0.032	0.032	0.000	0.000	0.000	0.000
214	A	270	ILE	0	-0.062	-0.032	14.868	0.003	0.003	0.000	0.000	0.000	0.000
215	A	271	SER	0	0.023	0.016	14.156	-0.058	-0.058	0.000	0.000	0.000	0.000
216	A	272	ARG	1	0.908	0.961	16.225	0.260	0.260	0.000	0.000	0.000	0.000
217	A	273	LEU	0	-0.005	-0.003	13.502	-0.070	-0.070	0.000	0.000	0.000	0.000
218	A	274	ASP	-1	-0.949	-0.974	16.502	-0.292	-0.292	0.000	0.000	0.000	0.000
219	A	275	VAL	0	0.010	0.007	17.349	-0.063	-0.063	0.000	0.000	0.000	0.000
220	A	276	ASN	0	0.060	0.032	20.133	0.059	0.059	0.000	0.000	0.000	0.000
221	A	277	LEU	0	0.034	-0.012	21.954	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	278	SER	0	-0.008	0.003	24.804	0.001	0.001	0.000	0.000	0.000	0.000
223	A	279	GLN	0	-0.051	-0.031	25.772	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	280	ARG	1	0.911	0.971	23.850	0.334	0.334	0.000	0.000	0.000	0.000
225	A	281	GLN	0	0.001	-0.002	21.594	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	282	VAL	0	0.010	0.011	15.442	0.058	0.058	0.000	0.000	0.000	0.000
227	A	283	GLN	0	-0.027	-0.028	18.375	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	284	PHE	0	0.029	0.028	11.447	0.031	0.031	0.000	0.000	0.000	0.000
229	A	285	GLN	0	0.016	0.009	15.986	0.023	0.023	0.000	0.000	0.000	0.000
230	A	286	GLN	0	-0.011	-0.013	13.544	-0.074	-0.074	0.000	0.000	0.000	0.000
231	A	287	ARG	1	0.898	0.937	17.810	0.275	0.275	0.000	0.000	0.000	0.000
232	A	288	ASN	0	0.050	0.038	17.100	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	289	LEU	0	-0.075	-0.032	20.885	0.025	0.025	0.000	0.000	0.000	0.000
234	A	290	VAL	0	0.006	-0.020	22.623	0.021	0.021	0.000	0.000	0.000	0.000
235	A	291	GLN	0	0.022	0.011	22.664	0.001	0.001	0.000	0.000	0.000	0.000
236	A	292	SER	0	-0.110	-0.035	20.516	0.013	0.013	0.000	0.000	0.000	0.000
237	A	293	THR	0	-0.001	-0.008	22.438	0.016	0.016	0.000	0.000	0.000	0.000
238	A	294	SER	0	-0.020	0.001	21.693	0.014	0.014	0.000	0.000	0.000	0.000
239	A	295	TYR	0	-0.070	-0.045	17.721	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	296	GLN	0	0.080	0.047	22.793	0.005	0.005	0.000	0.000	0.000	0.000
241	A	297	THR	0	0.064	0.012	23.199	-0.027	-0.027	0.000	0.000	0.000	0.000
242	A	298	GLY	0	0.006	0.001	22.687	-0.040	-0.040	0.000	0.000	0.000	0.000
243	A	299	GLU	-1	-0.835	-0.932	17.866	-0.486	-0.486	0.000	0.000	0.000	0.000
244	A	300	LEU	0	0.010	0.012	18.454	-0.076	-0.076	0.000	0.000	0.000	0.000
245	A	301	ILE	0	0.005	0.016	17.969	-0.095	-0.095	0.000	0.000	0.000	0.000
246	A	302	LYS	1	0.854	0.921	17.125	0.250	0.250	0.000	0.000	0.000	0.000
247	A	303	LYS	1	0.858	0.942	14.142	0.461	0.461	0.000	0.000	0.000	0.000
248	A	304	SER	0	0.008	-0.006	12.999	-0.188	-0.188	0.000	0.000	0.000	0.000
249	A	305	GLN	0	0.017	0.036	12.639	-0.064	-0.064	0.000	0.000	0.000	0.000
250	A	306	LYS	1	0.930	0.954	10.354	0.583	0.583	0.000	0.000	0.000	0.000
251	A	307	TYR	0	0.087	0.056	8.939	-0.474	-0.474	0.000	0.000	0.000	0.000
252	A	308	LEU	0	-0.031	-0.007	8.665	-0.523	-0.523	0.000	0.000	0.000	0.000
253	A	309	GLU	-1	-0.771	-0.843	7.924	-2.644	-2.644	0.000	0.000	0.000	0.000
254	A	310	ASP	-1	-0.925	-0.969	4.695	-3.763	-3.652	-0.001	-0.005	-0.105	0.000
255	A	311	THR	0	-0.032	-0.024	4.210	-3.248	-3.128	-0.001	-0.044	-0.076	0.000
256	A	312	GLY	0	-0.078	-0.042	6.472	0.402	0.402	0.000	0.000	0.000	0.000
257	A	313	SER	0	-0.013	-0.005	7.971	0.757	0.757	0.000	0.000	0.000	0.000
258	A	314	TRP	0	-0.045	-0.005	10.992	0.488	0.488	0.000	0.000	0.000	0.000
259	A	315	THR	0	-0.065	-0.069	13.317	0.065	0.065	0.000	0.000	0.000	0.000
260	A	316	ASP	-1	-0.767	-0.873	15.139	-0.719	-0.719	0.000	0.000	0.000	0.000
261	A	317	HIS	0	0.033	0.029	16.824	-0.158	-0.158	0.000	0.000	0.000	0.000
262	A	318	TYR	0	-0.054	-0.045	16.881	0.100	0.100	0.000	0.000	0.000	0.000
263	A	319	GLN	0	0.041	0.009	18.736	0.004	0.004	0.000	0.000	0.000	0.000
264	A	320	PHE	0	-0.042	-0.025	20.926	0.013	0.013	0.000	0.000	0.000	0.000
265	A	321	PHE	0	-0.061	-0.032	22.093	0.047	0.047	0.000	0.000	0.000	0.000
266	A	322	ASN	0	-0.013	-0.036	24.742	0.032	0.032	0.000	0.000	0.000	0.000
267	A	323	ILE	0	-0.045	-0.011	23.434	-0.046	-0.046	0.000	0.000	0.000	0.000
268	A	324	ASN	0	-0.048	-0.014	25.682	0.043	0.043	0.000	0.000	0.000	0.000
269	A	325	ASP	-1	-0.840	-0.911	27.580	-0.265	-0.265	0.000	0.000	0.000	0.000
270	A	326	SER	0	-0.087	-0.064	27.792	0.005	0.005	0.000	0.000	0.000	0.000
271	A	327	GLN	0	0.013	-0.005	24.027	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	328	GLN	0	-0.007	0.021	22.363	-0.048	-0.048	0.000	0.000	0.000	0.000
273	A	329	LEU	0	-0.015	-0.006	19.290	0.033	0.033	0.000	0.000	0.000	0.000
274	A	330	SER	0	-0.022	-0.003	20.847	-0.046	-0.046	0.000	0.000	0.000	0.000
275	A	331	PHE	0	0.045	0.018	18.174	0.008	0.008	0.000	0.000	0.000	0.000
276	A	332	TYR	0	-0.019	-0.016	21.095	0.005	0.005	0.000	0.000	0.000	0.000
277	A	333	ILE	0	0.036	0.039	21.220	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	334	PHE	0	-0.011	-0.031	22.263	0.068	0.068	0.000	0.000	0.000	0.000
279	A	335	MET	0	-0.018	-0.007	23.661	-0.049	-0.049	0.000	0.000	0.000	0.000
280	A	336	ASP	-1	-0.790	-0.886	26.314	-0.341	-0.341	0.000	0.000	0.000	0.000
281	A	337	GLN	0	0.007	0.032	25.074	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	338	ILE	0	-0.005	0.013	27.658	0.024	0.024	0.000	0.000	0.000	0.000
283	A	339	PRO	0	-0.034	0.002	26.950	-0.032	-0.032	0.000	0.000	0.000	0.000
284	A	340	VAL	0	0.019	0.032	25.610	0.037	0.037	0.000	0.000	0.000	0.000
285	A	341	ILE	0	0.004	-0.006	26.747	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	342	ASN	0	0.039	0.002	29.141	0.007	0.007	0.000	0.000	0.000	0.000
287	A	343	SER	0	-0.043	-0.022	30.850	0.021	0.021	0.000	0.000	0.000	0.000
288	A	344	THR	0	-0.017	-0.022	34.310	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	345	ALA	0	0.017	0.011	36.650	0.002	0.002	0.000	0.000	0.000	0.000
290	A	346	LYS	1	0.885	0.929	36.583	0.227	0.227	0.000	0.000	0.000	0.000
291	A	347	PRO	0	0.010	0.028	32.838	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	348	PHE	0	0.005	-0.005	26.238	0.008	0.008	0.000	0.000	0.000	0.000
293	A	349	GLY	0	-0.006	0.000	27.245	-0.031	-0.031	0.000	0.000	0.000	0.000
294	A	350	ALA	0	0.013	-0.006	26.928	0.027	0.027	0.000	0.000	0.000	0.000
295	A	351	THR	0	-0.062	-0.044	23.383	0.013	0.013	0.000	0.000	0.000	0.000
296	A	352	SER	0	-0.010	0.011	24.045	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	353	ALA	0	0.008	0.012	22.330	-0.029	-0.029	0.000	0.000	0.000	0.000
298	A	354	ILE	0	0.008	0.013	15.507	0.019	0.019	0.000	0.000	0.000	0.000
299	A	355	THR	0	-0.082	-0.056	19.133	0.070	0.070	0.000	0.000	0.000	0.000
300	A	356	VAL	0	0.032	0.014	15.390	-0.037	-0.037	0.000	0.000	0.000	0.000
301	A	357	GLN	0	-0.010	-0.004	18.140	0.059	0.059	0.000	0.000	0.000	0.000
302	A	358	TRP	0	0.038	0.018	12.081	-0.034	-0.034	0.000	0.000	0.000	0.000
303	A	359	ALA	0	0.011	0.008	17.811	0.071	0.071	0.000	0.000	0.000	0.000
304	A	360	ASN	0	0.043	-0.007	18.609	-0.036	-0.036	0.000	0.000	0.000	0.000
305	A	361	ASP	-1	-0.883	-0.935	16.490	-0.236	-0.236	0.000	0.000	0.000	0.000
306	A	362	ASP	-1	-0.818	-0.896	12.684	-0.721	-0.721	0.000	0.000	0.000	0.000
307	A	363	ILE	0	-0.044	0.003	12.502	0.054	0.054	0.000	0.000	0.000	0.000
308	A	364	LEU	0	-0.065	-0.029	15.067	0.053	0.053	0.000	0.000	0.000	0.000
309	A	365	SER	0	0.013	-0.037	17.759	0.050	0.050	0.000	0.000	0.000	0.000
310	A	366	TYR	0	-0.011	-0.017	11.681	0.111	0.111	0.000	0.000	0.000	0.000
311	A	367	LYS	1	0.891	0.955	16.571	0.512	0.512	0.000	0.000	0.000	0.000
312	A	368	ARG	1	0.887	0.946	13.152	1.361	1.361	0.000	0.000	0.000	0.000
313	A	369	PRO	0	0.082	0.052	18.755	0.058	0.058	0.000	0.000	0.000	0.000
314	A	370	ASN	0	-0.007	0.000	18.332	-0.093	-0.093	0.000	0.000	0.000	0.000
315	A	371	TYR	0	-0.054	-0.036	19.483	0.030	0.030	0.000	0.000	0.000	0.000
316	A	372	SER	0	-0.010	-0.020	17.806	-0.025	-0.025	0.000	0.000	0.000	0.000
317	A	373	LEU	0	-0.020	-0.033	19.824	0.097	0.097	0.000	0.000	0.000	0.000
318	A	374	GLY	0	0.052	0.038	21.037	-0.047	-0.047	0.000	0.000	0.000	0.000
319	A	375	THR	0	-0.060	-0.052	22.442	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	376	ASN	0	-0.044	-0.013	25.049	0.020	0.020	0.000	0.000	0.000	0.000
321	A	377	PRO	0	-0.008	-0.014	27.087	0.006	0.006	0.000	0.000	0.000	0.000
322	A	378	ILE	0	0.019	0.028	30.184	0.015	0.015	0.000	0.000	0.000	0.000
323	A	379	LYS	1	0.867	0.941	33.840	0.205	0.205	0.000	0.000	0.000	0.000
324	A	380	THR	0	-0.101	-0.093	36.949	0.014	0.014	0.000	0.000	0.000	0.000
325	A	381	SER	0	-0.091	-0.034	37.972	0.003	0.003	0.000	0.000	0.000	0.000
326	A	382	GLU	-1	-0.828	-0.904	39.257	-0.181	-0.181	0.000	0.000	0.000	0.000
327	A	383	THR	0	-0.043	-0.030	40.072	0.004	0.004	0.000	0.000	0.000	0.000
328	A	384	GLU	-1	-0.810	-0.883	42.342	-0.164	-0.164	0.000	0.000	0.000	0.000
329	A	385	LEU	0	-0.077	-0.016	38.557	0.000	0.000	0.000	0.000	0.000	0.000
330	A	386	MET	0	0.019	0.003	42.539	0.009	0.009	0.000	0.000	0.000	0.000
331	A	387	GLY	0	0.060	0.033	44.095	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	388	GLY	0	0.107	0.037	45.760	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	389	SER	0	0.005	0.016	46.631	0.000	0.000	0.000	0.000	0.000	0.000
334	A	390	GLU	-1	-0.852	-0.941	47.951	-0.146	-0.146	0.000	0.000	0.000	0.000
335	A	391	VAL	0	-0.003	0.014	43.169	0.000	0.000	0.000	0.000	0.000	0.000
336	A	392	LYS	1	0.895	0.937	46.306	0.127	0.127	0.000	0.000	0.000	0.000
337	A	393	MET	0	0.015	-0.006	48.617	0.002	0.002	0.000	0.000	0.000	0.000
338	A	394	LEU	0	-0.024	-0.001	45.532	0.004	0.004	0.000	0.000	0.000	0.000
339	A	395	LEU	0	0.052	0.000	43.111	0.003	0.003	0.000	0.000	0.000	0.000
340	A	396	SER	0	-0.037	-0.005	47.352	0.003	0.003	0.000	0.000	0.000	0.000
341	A	397	LYS	1	0.840	0.922	50.684	0.129	0.129	0.000	0.000	0.000	0.000
342	A	398	GLN	0	0.015	0.001	46.070	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	399	THR	0	-0.026	0.008	48.532	0.001	0.001	0.000	0.000	0.000	0.000
344	A	400	ALA	0	-0.012	-0.001	43.999	0.000	0.000	0.000	0.000	0.000	0.000
345	A	401	TYR	0	0.035	0.010	39.664	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	402	ASP	-1	-0.731	-0.838	44.519	-0.137	-0.137	0.000	0.000	0.000	0.000
347	A	403	THR	0	0.067	0.021	44.711	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	404	ASP	-1	-0.818	-0.890	44.999	-0.137	-0.137	0.000	0.000	0.000	0.000
349	A	405	LYS	1	0.764	0.860	41.766	0.147	0.147	0.000	0.000	0.000	0.000
350	A	406	ILE	0	-0.052	-0.007	39.928	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	407	ASP	-1	-0.811	-0.913	35.577	-0.232	-0.232	0.000	0.000	0.000	0.000
352	A	408	GLN	0	-0.009	0.004	32.587	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	409	ILE	0	0.014	0.015	37.339	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	410	PHE	0	-0.025	-0.017	31.135	0.002	0.002	0.000	0.000	0.000	0.000
355	A	411	LEU	0	0.057	0.026	34.393	0.002	0.002	0.000	0.000	0.000	0.000
356	A	412	ALA	0	0.001	-0.010	31.623	-0.019	-0.019	0.000	0.000	0.000	0.000
357	A	413	TYR	0	-0.002	-0.011	29.422	0.026	0.026	0.000	0.000	0.000	0.000
358	A	414	GLN	0	-0.005	-0.007	31.062	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	415	LEU	0	-0.020	0.007	26.897	0.018	0.018	0.000	0.000	0.000	0.000
360	A	428	LEU	0	-0.035	-0.018	27.418	0.004	0.004	0.000	0.000	0.000	0.000
361	A	429	GLU	-1	-0.876	-0.940	31.806	-0.210	-0.210	0.000	0.000	0.000	0.000
362	A	430	PRO	0	0.048	0.028	35.054	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	431	VAL	0	-0.015	-0.019	35.703	0.016	0.016	0.000	0.000	0.000	0.000
364	A	432	TRP	0	0.020	0.021	36.208	-0.014	-0.014	0.000	0.000	0.000	0.000
365	A	433	ALA	0	0.016	0.023	34.345	0.005	0.005	0.000	0.000	0.000	0.000
366	A	434	MET	0	0.018	0.017	36.387	0.008	0.008	0.000	0.000	0.000	0.000
367	A	435	LYS	1	0.876	0.940	32.136	0.275	0.275	0.000	0.000	0.000	0.000
368	A	436	VAL	0	0.006	-0.013	35.684	0.014	0.014	0.000	0.000	0.000	0.000
369	A	437	ASN	0	0.026	0.003	36.888	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	438	GLY	0	0.030	0.028	32.742	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	439	LYS	1	0.902	0.952	31.996	0.218	0.218	0.000	0.000	0.000	0.000
372	A	440	ILE	0	0.020	0.008	29.571	0.013	0.013	0.000	0.000	0.000	0.000
373	A	441	VAL	0	-0.073	-0.030	33.423	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	442	PRO	0	0.055	0.028	34.821	0.004	0.004	0.000	0.000	0.000	0.000
375	A	443	ILE	0	-0.036	-0.030	37.151	0.013	0.013	0.000	0.000	0.000	0.000
376	A	444	THR	0	0.023	0.010	39.762	0.004	0.004	0.000	0.000	0.000	0.000
377	A	445	LYS	1	0.875	0.917	42.019	0.160	0.160	0.000	0.000	0.000	0.000
378	A	446	ASP	-1	-0.849	-0.903	40.662	-0.197	-0.197	0.000	0.000	0.000	0.000
379	A	447	LEU	0	-0.093	-0.054	44.174	0.008	0.008	0.000	0.000	0.000	0.000

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