FMO DATABASE

FMODB ID: VQY81

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	OptAll
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	-6731021.051574
FMO2-HF: Nuclear repulsion	6578791.75158
FMO2-HF: Total energy	-152229.299994
FMO2-MP2: Total energy	-152678.726081

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.
-6.067	-3.365	0.007	-1.078	-1.63	0

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 : 0.004

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	52	ILE	0	0.066	0.037	3.599	0.483	2.350	-0.009	-0.784	-1.074	0.002
4	A	53	GLU	-1	-0.892	-0.931	5.190	-0.034	0.093	-0.001	-0.009	-0.116	0.000
5	A	54	LYS	1	0.764	0.892	9.048	1.443	1.443	0.000	0.000	0.000	0.000
6	A	55	THR	0	0.004	-0.002	10.328	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	56	THR	0	-0.095	-0.062	9.810	-0.188	-0.188	0.000	0.000	0.000	0.000
8	A	57	GLN	0	-0.024	-0.038	11.126	0.252	0.252	0.000	0.000	0.000	0.000
9	A	58	LYS	1	0.871	0.924	13.896	0.754	0.754	0.000	0.000	0.000	0.000
10	A	59	LEU	0	0.051	0.022	16.030	0.030	0.030	0.000	0.000	0.000	0.000
11	A	60	SER	0	0.024	0.005	18.229	0.000	0.000	0.000	0.000	0.000	0.000
12	A	61	GLU	-1	-0.786	-0.868	17.315	-0.755	-0.755	0.000	0.000	0.000	0.000
13	A	62	THR	0	0.033	-0.006	16.088	0.000	0.000	0.000	0.000	0.000	0.000
14	A	63	VAL	0	-0.056	-0.034	18.967	0.035	0.035	0.000	0.000	0.000	0.000
15	A	64	ARG	1	0.725	0.843	22.148	0.474	0.474	0.000	0.000	0.000	0.000
16	A	65	PRO	0	0.007	0.014	25.401	0.001	0.001	0.000	0.000	0.000	0.000
17	A	66	ARG	1	0.841	0.940	28.200	0.256	0.256	0.000	0.000	0.000	0.000
18	A	67	ASP	-1	-0.814	-0.907	29.440	-0.252	-0.252	0.000	0.000	0.000	0.000
19	A	68	MET	0	-0.014	-0.008	30.803	0.009	0.009	0.000	0.000	0.000	0.000
20	A	69	PHE	0	-0.039	-0.010	35.164	0.003	0.003	0.000	0.000	0.000	0.000
21	A	70	ILE	0	0.033	0.022	39.000	0.001	0.001	0.000	0.000	0.000	0.000
22	A	71	HIS	0	-0.055	-0.035	40.209	0.006	0.006	0.000	0.000	0.000	0.000
23	A	72	ASP	-1	-0.775	-0.891	44.786	-0.110	-0.110	0.000	0.000	0.000	0.000
24	A	73	ASP	-1	-0.822	-0.901	48.238	-0.091	-0.091	0.000	0.000	0.000	0.000
25	A	74	GLY	0	-0.010	0.000	50.529	0.002	0.002	0.000	0.000	0.000	0.000
26	A	75	ALA	0	-0.056	-0.019	49.333	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	76	HIS	1	0.813	0.882	43.871	0.131	0.131	0.000	0.000	0.000	0.000
28	A	77	TYR	0	0.009	0.019	43.561	0.002	0.002	0.000	0.000	0.000	0.000
29	A	78	LYS	1	0.847	0.918	35.177	0.231	0.231	0.000	0.000	0.000	0.000
30	A	79	VAL	0	0.029	0.002	35.377	0.004	0.004	0.000	0.000	0.000	0.000
31	A	80	ASP	-1	-0.918	-0.968	35.569	-0.212	-0.212	0.000	0.000	0.000	0.000
32	A	81	ASP	-1	-0.780	-0.882	34.693	-0.237	-0.237	0.000	0.000	0.000	0.000
33	A	82	ASN	0	0.004	-0.022	29.163	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	83	ALA	0	0.016	0.023	30.309	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	84	LEU	0	0.012	0.002	31.535	0.002	0.002	0.000	0.000	0.000	0.000
36	A	85	TYR	0	-0.038	-0.046	27.015	0.003	0.003	0.000	0.000	0.000	0.000
37	A	86	GLU	-1	-0.768	-0.869	24.973	-0.433	-0.433	0.000	0.000	0.000	0.000
38	A	87	GLU	-1	-0.946	-0.939	28.499	-0.228	-0.228	0.000	0.000	0.000	0.000
39	A	88	ILE	0	-0.036	-0.028	30.873	0.010	0.010	0.000	0.000	0.000	0.000
40	A	89	TRP	0	-0.053	-0.047	24.138	0.026	0.026	0.000	0.000	0.000	0.000
41	A	90	SER	0	-0.062	-0.042	25.847	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	91	ASP	-1	-0.752	-0.860	27.053	-0.165	-0.165	0.000	0.000	0.000	0.000
43	A	92	LEU	0	-0.006	-0.010	30.050	0.014	0.014	0.000	0.000	0.000	0.000
44	A	93	PRO	0	-0.080	-0.054	25.649	0.014	0.014	0.000	0.000	0.000	0.000
45	A	94	HIS	0	-0.014	0.009	25.072	0.023	0.023	0.000	0.000	0.000	0.000
46	A	95	TRP	0	-0.121	-0.058	29.625	0.021	0.021	0.000	0.000	0.000	0.000
47	A	96	ASP	-1	-0.813	-0.894	32.886	-0.086	-0.086	0.000	0.000	0.000	0.000
48	A	97	VAL	0	-0.033	-0.023	33.546	0.006	0.006	0.000	0.000	0.000	0.000
49	A	98	LYS	1	0.785	0.881	35.533	0.083	0.083	0.000	0.000	0.000	0.000
50	A	99	GLY	0	-0.004	-0.006	38.700	0.008	0.008	0.000	0.000	0.000	0.000
51	A	100	ILE	0	-0.029	-0.005	35.529	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	101	LYS	1	0.863	0.927	38.654	0.084	0.084	0.000	0.000	0.000	0.000
53	A	102	ASP	-1	-0.831	-0.880	40.585	-0.103	-0.103	0.000	0.000	0.000	0.000
54	A	103	ILE	0	-0.022	-0.018	41.670	0.006	0.006	0.000	0.000	0.000	0.000
55	A	104	SER	0	0.006	-0.042	42.293	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	105	ASP	-1	-0.901	-0.935	44.624	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	106	GLN	0	-0.107	-0.049	47.827	0.005	0.005	0.000	0.000	0.000	0.000
58	A	107	TYR	0	-0.027	-0.013	46.145	0.000	0.000	0.000	0.000	0.000	0.000
59	A	108	ASP	-1	-0.776	-0.876	49.513	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	109	LYS	1	0.913	0.948	48.143	0.088	0.088	0.000	0.000	0.000	0.000
61	A	110	ALA	0	-0.004	-0.002	49.710	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	111	GLY	0	0.034	0.020	51.447	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	112	PHE	0	0.008	0.003	41.786	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	113	LYS	1	0.891	0.936	46.726	0.105	0.105	0.000	0.000	0.000	0.000
65	A	114	SER	0	-0.014	-0.033	47.829	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	115	TRP	0	0.027	0.016	41.985	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	116	PHE	0	-0.009	-0.010	39.049	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	117	TYR	0	-0.052	-0.050	42.802	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	118	GLY	0	0.002	0.028	46.179	0.000	0.000	0.000	0.000	0.000	0.000
70	A	119	ILE	0	-0.025	-0.014	48.209	0.002	0.002	0.000	0.000	0.000	0.000
71	A	120	GLY	0	0.050	0.021	51.594	0.003	0.003	0.000	0.000	0.000	0.000
72	A	121	GLY	0	-0.033	-0.011	53.913	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	122	SER	0	-0.091	-0.039	48.828	0.000	0.000	0.000	0.000	0.000	0.000
74	A	123	GLU	-1	-0.800	-0.894	47.814	-0.100	-0.100	0.000	0.000	0.000	0.000
75	A	124	ALA	0	0.041	0.037	46.349	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	125	LYS	1	0.784	0.890	41.828	0.112	0.112	0.000	0.000	0.000	0.000
77	A	126	LEU	0	0.035	0.033	36.094	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	127	ASP	-1	-0.811	-0.904	37.437	-0.178	-0.178	0.000	0.000	0.000	0.000
79	A	128	LEU	0	0.011	0.012	31.336	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	129	GLN	0	0.001	-0.005	33.555	0.001	0.001	0.000	0.000	0.000	0.000
81	A	130	PHE	0	0.035	0.014	27.089	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	131	SER	0	-0.009	-0.010	27.715	0.021	0.021	0.000	0.000	0.000	0.000
83	A	132	ASP	-1	-0.792	-0.893	27.455	-0.264	-0.264	0.000	0.000	0.000	0.000
84	A	133	THR	0	-0.089	-0.033	29.736	0.008	0.008	0.000	0.000	0.000	0.000
85	A	134	ILE	0	0.046	0.025	25.435	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	135	PRO	0	0.019	-0.006	25.472	0.021	0.021	0.000	0.000	0.000	0.000
87	A	136	ILE	0	0.026	0.018	27.225	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	137	ASP	-1	-0.804	-0.893	23.391	-0.222	-0.222	0.000	0.000	0.000	0.000
89	A	138	ILE	0	-0.014	0.009	21.405	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	139	PHE	0	0.037	0.017	24.180	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	140	GLN	0	0.044	0.032	26.653	0.007	0.007	0.000	0.000	0.000	0.000
92	A	141	THR	0	-0.035	-0.027	19.936	0.008	0.008	0.000	0.000	0.000	0.000
93	A	142	LEU	0	-0.069	-0.029	21.871	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	143	PHE	0	0.003	-0.009	23.763	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	144	LYS	1	0.874	0.946	20.772	0.276	0.276	0.000	0.000	0.000	0.000
96	A	145	TRP	0	0.024	0.021	26.123	0.019	0.019	0.000	0.000	0.000	0.000
97	A	146	SER	0	0.032	0.012	28.700	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	147	ASN	0	-0.041	-0.020	30.498	0.020	0.020	0.000	0.000	0.000	0.000
99	A	148	GLN	0	-0.028	-0.016	29.737	0.000	0.000	0.000	0.000	0.000	0.000
100	A	149	SER	0	0.004	0.003	31.919	0.006	0.006	0.000	0.000	0.000	0.000
101	A	150	PHE	0	0.061	0.006	33.792	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	151	GLU	-1	-0.868	-0.897	30.530	-0.094	-0.094	0.000	0.000	0.000	0.000
103	A	152	TYR	0	-0.041	-0.035	30.435	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	153	SER	0	-0.076	-0.036	32.526	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	154	SER	0	-0.014	-0.025	30.485	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	155	PHE	0	0.017	0.005	31.149	0.013	0.013	0.000	0.000	0.000	0.000
107	A	156	ASP	-1	-0.774	-0.875	31.180	-0.199	-0.199	0.000	0.000	0.000	0.000
108	A	157	HIS	1	0.758	0.876	33.006	0.184	0.184	0.000	0.000	0.000	0.000
109	A	158	ILE	0	0.030	0.027	30.757	0.006	0.006	0.000	0.000	0.000	0.000
110	A	159	LEU	0	-0.034	0.001	34.860	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	160	ILE	0	0.021	-0.004	35.034	0.006	0.006	0.000	0.000	0.000	0.000
112	A	161	PRO	0	0.010	0.015	39.600	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	162	PHE	0	0.038	0.028	42.275	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	163	ASN	0	-0.052	-0.047	44.766	0.002	0.002	0.000	0.000	0.000	0.000
115	A	164	GLU	-1	-0.737	-0.852	43.545	-0.085	-0.085	0.000	0.000	0.000	0.000
116	A	165	THR	0	-0.072	-0.040	44.833	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	166	LYS	1	0.838	0.905	46.270	0.084	0.084	0.000	0.000	0.000	0.000
118	A	167	ALA	0	0.026	0.022	43.769	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	168	ASN	0	-0.004	-0.004	42.260	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	169	LYS	1	0.819	0.919	40.124	0.102	0.102	0.000	0.000	0.000	0.000
121	A	170	LYS	1	0.872	0.926	41.020	0.086	0.086	0.000	0.000	0.000	0.000
122	A	171	ILE	0	0.002	0.008	34.612	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	172	TYR	0	-0.023	-0.036	38.129	0.008	0.008	0.000	0.000	0.000	0.000
124	A	173	LEU	0	0.010	0.030	32.444	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	174	VAL	0	0.003	-0.017	35.706	0.012	0.012	0.000	0.000	0.000	0.000
126	A	175	SER	0	-0.038	-0.036	35.062	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	176	TYR	0	-0.005	-0.003	37.031	0.012	0.012	0.000	0.000	0.000	0.000
128	A	177	SER	0	-0.021	-0.029	38.369	0.009	0.009	0.000	0.000	0.000	0.000
129	A	178	LYS	1	0.895	0.961	34.293	0.162	0.162	0.000	0.000	0.000	0.000
130	A	179	GLN	0	-0.019	-0.003	40.774	0.008	0.008	0.000	0.000	0.000	0.000
131	A	180	LEU	0	0.003	0.014	38.223	0.003	0.003	0.000	0.000	0.000	0.000
132	A	181	ILE	0	-0.015	-0.016	39.587	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	182	LEU	0	0.008	0.013	35.501	0.007	0.007	0.000	0.000	0.000	0.000
134	A	183	GLU	-1	-0.768	-0.858	38.495	-0.093	-0.093	0.000	0.000	0.000	0.000
135	A	184	VAL	0	-0.006	-0.006	35.210	0.005	0.005	0.000	0.000	0.000	0.000
136	A	185	THR	0	-0.035	-0.016	38.500	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	186	VAL	0	0.008	0.000	35.322	0.002	0.002	0.000	0.000	0.000	0.000
138	A	187	GLU	-1	-0.851	-0.912	37.193	-0.068	-0.068	0.000	0.000	0.000	0.000
139	A	188	SER	0	0.011	-0.017	35.276	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	189	ALA	0	-0.017	-0.004	36.218	0.005	0.005	0.000	0.000	0.000	0.000
141	A	190	ASN	0	0.008	-0.017	33.011	0.014	0.014	0.000	0.000	0.000	0.000
142	A	191	TYR	0	-0.008	-0.015	36.881	0.001	0.001	0.000	0.000	0.000	0.000
143	A	192	ARG	1	0.906	0.946	38.557	0.090	0.090	0.000	0.000	0.000	0.000
144	A	193	ASN	0	-0.010	0.007	38.444	0.010	0.010	0.000	0.000	0.000	0.000
145	A	194	ILE	0	0.062	0.030	34.287	0.000	0.000	0.000	0.000	0.000	0.000
146	A	195	MET	0	-0.005	0.003	37.963	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	196	ASN	0	-0.005	-0.002	41.578	0.004	0.004	0.000	0.000	0.000	0.000
148	A	197	ASP	-1	-0.870	-0.936	39.617	-0.152	-0.152	0.000	0.000	0.000	0.000
149	A	198	LEU	0	-0.024	-0.015	37.779	0.000	0.000	0.000	0.000	0.000	0.000
150	A	199	LYS	1	0.835	0.906	41.445	0.117	0.117	0.000	0.000	0.000	0.000
151	A	200	ASN	0	-0.074	-0.047	45.056	0.007	0.007	0.000	0.000	0.000	0.000
152	A	201	ARG	1	0.832	0.906	37.694	0.181	0.181	0.000	0.000	0.000	0.000
153	A	202	GLN	0	-0.002	-0.009	43.907	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	203	SER	0	-0.036	-0.027	44.922	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	204	ASN	0	-0.033	-0.016	44.567	0.007	0.007	0.000	0.000	0.000	0.000
156	A	205	MET	0	-0.020	0.028	39.894	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	206	PRO	0	-0.007	0.004	40.449	0.009	0.009	0.000	0.000	0.000	0.000
158	A	207	ALA	0	0.019	0.021	43.485	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	208	PHE	0	-0.015	-0.023	40.163	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	209	SER	0	-0.026	-0.029	45.548	0.007	0.007	0.000	0.000	0.000	0.000
161	A	210	LEU	0	-0.008	0.004	44.540	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	211	PHE	0	-0.001	-0.003	45.972	0.008	0.008	0.000	0.000	0.000	0.000
163	A	212	SER	0	0.001	-0.027	46.158	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	213	ILE	0	-0.049	-0.017	44.433	0.003	0.003	0.000	0.000	0.000	0.000
165	A	214	GLY	0	0.039	0.035	46.075	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	215	SER	0	-0.083	-0.073	48.018	0.004	0.004	0.000	0.000	0.000	0.000
167	A	216	LYS	1	0.830	0.889	45.752	0.106	0.106	0.000	0.000	0.000	0.000
168	A	217	LYS	1	0.843	0.930	38.588	0.163	0.163	0.000	0.000	0.000	0.000
169	A	218	GLU	-1	-0.817	-0.890	44.309	-0.110	-0.110	0.000	0.000	0.000	0.000
170	A	219	PHE	0	-0.038	-0.011	39.825	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	220	LEU	0	0.028	0.018	40.310	0.007	0.007	0.000	0.000	0.000	0.000
172	A	221	LEU	0	-0.033	-0.012	41.055	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	222	PRO	0	0.028	0.026	42.139	0.007	0.007	0.000	0.000	0.000	0.000
174	A	223	ASN	0	-0.003	0.004	45.095	0.004	0.004	0.000	0.000	0.000	0.000
175	A	224	LYS	1	0.889	0.936	47.682	0.127	0.127	0.000	0.000	0.000	0.000
176	A	225	PRO	0	-0.015	-0.008	46.001	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	226	LEU	0	0.017	0.014	40.374	0.002	0.002	0.000	0.000	0.000	0.000
178	A	227	THR	0	-0.002	-0.012	42.436	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	228	MET	0	-0.057	-0.025	37.439	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	229	ASP	-1	-0.747	-0.860	35.766	-0.213	-0.213	0.000	0.000	0.000	0.000
181	A	230	LYS	1	0.811	0.893	35.680	0.196	0.196	0.000	0.000	0.000	0.000
182	A	231	LYS	1	0.861	0.945	32.757	0.263	0.263	0.000	0.000	0.000	0.000
183	A	232	GLU	-1	-0.680	-0.825	28.080	-0.355	-0.355	0.000	0.000	0.000	0.000
184	A	233	PHE	0	-0.076	-0.080	29.474	0.014	0.014	0.000	0.000	0.000	0.000
185	A	234	VAL	0	0.007	0.015	27.127	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	235	THR	0	0.009	0.016	23.466	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	236	GLU	-1	-0.789	-0.850	17.411	-0.891	-0.891	0.000	0.000	0.000	0.000
188	A	237	SER	0	-0.107	-0.044	20.561	0.031	0.031	0.000	0.000	0.000	0.000
189	A	238	ILE	0	0.072	0.042	13.796	0.038	0.038	0.000	0.000	0.000	0.000
190	A	239	LYS	1	0.895	0.936	15.986	0.590	0.590	0.000	0.000	0.000	0.000
191	A	240	THR	0	0.071	0.016	14.719	-0.084	-0.084	0.000	0.000	0.000	0.000
192	A	241	ASN	0	0.032	0.006	13.127	0.017	0.017	0.000	0.000	0.000	0.000
193	A	242	THR	0	-0.007	0.000	10.887	0.139	0.139	0.000	0.000	0.000	0.000
194	A	243	PHE	0	0.101	0.052	9.473	-0.268	-0.268	0.000	0.000	0.000	0.000
195	A	244	LYS	1	0.861	0.945	9.397	-0.306	-0.306	0.000	0.000	0.000	0.000
196	A	245	GLN	0	-0.018	-0.033	7.443	0.039	0.039	0.000	0.000	0.000	0.000
197	A	246	ALA	0	0.003	0.010	4.986	0.509	0.509	0.000	0.000	0.000	0.000
198	A	247	LEU	0	-0.006	-0.002	5.463	-0.428	-0.428	0.000	0.000	0.000	0.000
199	A	248	PHE	0	-0.026	-0.005	7.989	0.060	0.060	0.000	0.000	0.000	0.000
200	A	249	SER	0	0.043	0.014	6.359	0.136	0.136	0.000	0.000	0.000	0.000
201	A	250	ASP	-1	-0.801	-0.875	7.005	1.335	1.335	0.000	0.000	0.000	0.000
202	A	251	PRO	0	-0.047	-0.026	6.739	-0.248	-0.248	0.000	0.000	0.000	0.000
203	A	252	SER	0	-0.116	-0.081	9.657	-0.194	-0.194	0.000	0.000	0.000	0.000
204	A	253	ILE	0	0.039	0.025	12.677	-0.117	-0.117	0.000	0.000	0.000	0.000
205	A	254	VAL	0	-0.097	-0.031	11.977	-0.082	-0.082	0.000	0.000	0.000	0.000
206	A	255	ARG	1	0.849	0.915	14.943	-0.097	-0.097	0.000	0.000	0.000	0.000
207	A	256	GLU	-1	-0.836	-0.891	18.349	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	264	ASN	0	-0.020	-0.013	19.753	0.029	0.029	0.000	0.000	0.000	0.000
209	A	265	VAL	0	0.006	0.003	19.932	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	266	LEU	0	-0.014	0.006	15.148	0.032	0.032	0.000	0.000	0.000	0.000
211	A	267	THR	0	0.034	-0.026	17.065	-0.028	-0.028	0.000	0.000	0.000	0.000
212	A	268	ASP	-1	-0.683	-0.817	13.492	0.043	0.043	0.000	0.000	0.000	0.000
213	A	269	GLY	0	-0.050	-0.015	16.074	0.040	0.040	0.000	0.000	0.000	0.000
214	A	270	ILE	0	-0.061	-0.031	14.917	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	271	SER	0	-0.016	-0.027	13.640	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	272	ARG	1	0.811	0.881	15.839	0.159	0.159	0.000	0.000	0.000	0.000
217	A	273	LEU	0	-0.012	0.006	13.089	-0.062	-0.062	0.000	0.000	0.000	0.000
218	A	274	ASP	-1	-0.897	-0.947	16.033	-0.220	-0.220	0.000	0.000	0.000	0.000
219	A	275	VAL	0	0.018	-0.004	16.965	-0.066	-0.066	0.000	0.000	0.000	0.000
220	A	276	ASN	0	0.083	0.045	19.738	0.035	0.035	0.000	0.000	0.000	0.000
221	A	277	LEU	0	0.032	-0.001	21.210	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	278	SER	0	-0.012	0.004	24.042	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	279	GLN	0	-0.043	-0.018	25.104	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	280	ARG	1	0.924	0.977	23.706	0.308	0.308	0.000	0.000	0.000	0.000
225	A	281	GLN	0	-0.006	0.006	21.156	-0.059	-0.059	0.000	0.000	0.000	0.000
226	A	282	VAL	0	-0.012	-0.005	14.978	0.037	0.037	0.000	0.000	0.000	0.000
227	A	283	GLN	0	-0.017	-0.020	17.934	-0.031	-0.031	0.000	0.000	0.000	0.000
228	A	284	PHE	0	0.039	0.031	11.391	0.037	0.037	0.000	0.000	0.000	0.000
229	A	285	GLN	0	0.013	0.000	15.436	0.027	0.027	0.000	0.000	0.000	0.000
230	A	286	GLN	0	-0.002	0.002	13.060	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	287	ARG	1	0.860	0.929	17.268	0.136	0.136	0.000	0.000	0.000	0.000
232	A	288	ASN	0	0.029	0.019	16.861	0.003	0.003	0.000	0.000	0.000	0.000
233	A	289	LEU	0	-0.073	-0.042	20.894	0.012	0.012	0.000	0.000	0.000	0.000
234	A	290	VAL	0	0.039	0.014	22.588	0.016	0.016	0.000	0.000	0.000	0.000
235	A	291	GLN	0	-0.005	-0.016	22.858	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	292	SER	0	-0.045	0.002	20.569	0.011	0.011	0.000	0.000	0.000	0.000
237	A	293	THR	0	-0.021	-0.025	22.375	0.004	0.004	0.000	0.000	0.000	0.000
238	A	294	SER	0	-0.009	0.013	21.163	0.010	0.010	0.000	0.000	0.000	0.000
239	A	295	TYR	0	-0.053	-0.040	17.563	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	296	GLN	0	0.068	0.038	22.894	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	297	THR	0	0.054	0.004	22.967	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	298	GLY	0	0.021	0.026	22.483	-0.034	-0.034	0.000	0.000	0.000	0.000
243	A	299	GLU	-1	-0.768	-0.890	16.756	-0.360	-0.360	0.000	0.000	0.000	0.000
244	A	300	LEU	0	0.006	0.011	18.147	-0.051	-0.051	0.000	0.000	0.000	0.000
245	A	301	ILE	0	0.017	0.018	17.888	-0.072	-0.072	0.000	0.000	0.000	0.000
246	A	302	LYS	1	0.851	0.925	16.776	0.160	0.160	0.000	0.000	0.000	0.000
247	A	303	LYS	1	0.858	0.934	13.993	0.282	0.282	0.000	0.000	0.000	0.000
248	A	304	SER	0	-0.007	-0.009	12.775	-0.134	-0.134	0.000	0.000	0.000	0.000
249	A	305	GLN	0	0.000	0.016	12.440	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	306	LYS	1	0.818	0.906	10.244	0.304	0.304	0.000	0.000	0.000	0.000
251	A	307	TYR	0	0.102	0.054	8.515	-0.394	-0.394	0.000	0.000	0.000	0.000
252	A	308	LEU	0	-0.041	-0.003	8.136	-0.447	-0.447	0.000	0.000	0.000	0.000
253	A	309	GLU	-1	-0.746	-0.828	8.274	-2.283	-2.283	0.000	0.000	0.000	0.000
254	A	310	ASP	-1	-0.906	-0.964	4.729	-2.744	-2.671	-0.001	-0.006	-0.066	0.000
255	A	311	THR	0	-0.036	-0.026	3.441	-3.525	-2.890	0.018	-0.279	-0.374	-0.002
256	A	312	GLY	0	0.008	-0.003	5.812	-0.047	-0.047	0.000	0.000	0.000	0.000
257	A	313	SER	0	-0.029	-0.023	8.179	0.594	0.594	0.000	0.000	0.000	0.000
258	A	314	TRP	0	-0.032	0.001	10.971	0.455	0.455	0.000	0.000	0.000	0.000
259	A	315	THR	0	-0.028	-0.045	13.445	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	316	ASP	-1	-0.777	-0.874	15.041	-0.708	-0.708	0.000	0.000	0.000	0.000
261	A	317	HIS	0	0.039	0.034	16.843	-0.124	-0.124	0.000	0.000	0.000	0.000
262	A	318	TYR	0	-0.056	-0.054	16.913	0.098	0.098	0.000	0.000	0.000	0.000
263	A	319	GLN	0	0.028	0.008	18.815	0.004	0.004	0.000	0.000	0.000	0.000
264	A	320	PHE	0	-0.026	-0.029	20.817	0.022	0.022	0.000	0.000	0.000	0.000
265	A	321	PHE	0	-0.070	-0.029	22.044	0.036	0.036	0.000	0.000	0.000	0.000
266	A	322	ASN	0	-0.026	-0.050	24.643	0.025	0.025	0.000	0.000	0.000	0.000
267	A	323	ILE	0	-0.029	0.008	23.334	-0.037	-0.037	0.000	0.000	0.000	0.000
268	A	324	ASN	0	-0.043	0.009	25.325	0.030	0.030	0.000	0.000	0.000	0.000
269	A	325	ASP	-1	-0.834	-0.928	27.445	-0.203	-0.203	0.000	0.000	0.000	0.000
270	A	326	SER	0	-0.072	-0.050	27.069	0.005	0.005	0.000	0.000	0.000	0.000
271	A	327	GLN	0	0.020	-0.001	23.942	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	328	GLN	0	-0.026	0.002	21.954	-0.044	-0.044	0.000	0.000	0.000	0.000
273	A	329	LEU	0	0.003	0.004	19.058	0.018	0.018	0.000	0.000	0.000	0.000
274	A	330	SER	0	-0.035	-0.015	20.840	-0.029	-0.029	0.000	0.000	0.000	0.000
275	A	331	PHE	0	0.027	0.004	18.093	0.015	0.015	0.000	0.000	0.000	0.000
276	A	332	TYR	0	-0.002	0.000	20.679	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	333	ILE	0	0.028	0.034	21.028	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	334	PHE	0	-0.024	-0.027	22.177	0.067	0.067	0.000	0.000	0.000	0.000
279	A	335	MET	0	-0.013	-0.002	23.732	-0.055	-0.055	0.000	0.000	0.000	0.000
280	A	336	ASP	-1	-0.785	-0.882	26.343	-0.339	-0.339	0.000	0.000	0.000	0.000
281	A	337	GLN	0	0.048	0.050	25.790	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	338	ILE	0	-0.050	0.001	28.338	0.019	0.019	0.000	0.000	0.000	0.000
283	A	339	PRO	0	-0.026	0.002	26.697	-0.030	-0.030	0.000	0.000	0.000	0.000
284	A	340	VAL	0	0.014	0.008	25.552	0.034	0.034	0.000	0.000	0.000	0.000
285	A	341	ILE	0	0.011	0.013	26.446	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	342	ASN	0	0.043	0.017	28.668	0.009	0.009	0.000	0.000	0.000	0.000
287	A	343	SER	0	-0.010	-0.013	30.252	0.016	0.016	0.000	0.000	0.000	0.000
288	A	344	THR	0	-0.034	-0.041	34.122	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	345	ALA	0	0.013	0.016	36.617	0.007	0.007	0.000	0.000	0.000	0.000
290	A	346	LYS	1	0.885	0.932	36.109	0.210	0.210	0.000	0.000	0.000	0.000
291	A	347	PRO	0	0.004	0.033	32.109	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	348	PHE	0	0.018	0.001	25.772	0.010	0.010	0.000	0.000	0.000	0.000
293	A	349	GLY	0	-0.012	-0.006	26.974	-0.030	-0.030	0.000	0.000	0.000	0.000
294	A	350	ALA	0	-0.001	-0.019	26.381	0.021	0.021	0.000	0.000	0.000	0.000
295	A	351	THR	0	-0.083	-0.055	22.631	0.008	0.008	0.000	0.000	0.000	0.000
296	A	352	SER	0	-0.026	-0.013	23.670	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	353	ALA	0	0.011	0.007	21.624	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	354	ILE	0	0.021	0.021	14.729	0.017	0.017	0.000	0.000	0.000	0.000
299	A	355	THR	0	-0.032	-0.021	18.492	0.065	0.065	0.000	0.000	0.000	0.000
300	A	356	VAL	0	0.014	-0.001	15.342	-0.042	-0.042	0.000	0.000	0.000	0.000
301	A	357	GLN	0	0.019	0.003	17.980	0.038	0.038	0.000	0.000	0.000	0.000
302	A	358	TRP	0	0.014	0.010	12.117	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	359	ALA	0	0.004	0.005	18.013	0.048	0.048	0.000	0.000	0.000	0.000
304	A	360	ASN	0	0.001	-0.027	18.977	-0.033	-0.033	0.000	0.000	0.000	0.000
305	A	361	ASP	-1	-0.854	-0.916	16.796	-0.082	-0.082	0.000	0.000	0.000	0.000
306	A	362	ASP	-1	-0.819	-0.882	12.465	-0.414	-0.414	0.000	0.000	0.000	0.000
307	A	363	ILE	0	-0.045	-0.019	12.565	0.022	0.022	0.000	0.000	0.000	0.000
308	A	364	LEU	0	-0.067	-0.022	15.121	0.056	0.056	0.000	0.000	0.000	0.000
309	A	365	SER	0	0.003	-0.039	17.102	0.047	0.047	0.000	0.000	0.000	0.000
310	A	366	TYR	0	-0.023	-0.017	11.478	0.066	0.066	0.000	0.000	0.000	0.000
311	A	367	LYS	1	0.895	0.956	16.316	0.430	0.430	0.000	0.000	0.000	0.000
312	A	368	ARG	1	0.826	0.904	12.286	1.250	1.250	0.000	0.000	0.000	0.000
313	A	369	PRO	0	0.071	0.034	18.730	0.050	0.050	0.000	0.000	0.000	0.000
314	A	370	ASN	0	-0.026	-0.011	17.926	-0.072	-0.072	0.000	0.000	0.000	0.000
315	A	371	TYR	0	-0.071	-0.048	18.988	0.001	0.001	0.000	0.000	0.000	0.000
316	A	372	SER	0	0.017	-0.001	18.162	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	373	LEU	0	-0.033	-0.041	20.245	0.086	0.086	0.000	0.000	0.000	0.000
318	A	374	GLY	0	0.058	0.039	21.394	-0.050	-0.050	0.000	0.000	0.000	0.000
319	A	375	THR	0	-0.105	-0.065	22.636	-0.034	-0.034	0.000	0.000	0.000	0.000
320	A	376	ASN	0	-0.063	-0.054	25.077	0.016	0.016	0.000	0.000	0.000	0.000
321	A	377	PRO	0	-0.009	0.008	27.555	0.018	0.018	0.000	0.000	0.000	0.000
322	A	378	ILE	0	0.012	0.016	30.421	0.015	0.015	0.000	0.000	0.000	0.000
323	A	379	LYS	1	0.852	0.937	33.694	0.213	0.213	0.000	0.000	0.000	0.000
324	A	380	THR	0	-0.095	-0.075	36.759	0.010	0.010	0.000	0.000	0.000	0.000
325	A	381	SER	0	-0.049	-0.024	38.423	0.007	0.007	0.000	0.000	0.000	0.000
326	A	382	GLU	-1	-0.853	-0.914	38.740	-0.189	-0.189	0.000	0.000	0.000	0.000
327	A	383	THR	0	-0.041	-0.038	40.516	0.006	0.006	0.000	0.000	0.000	0.000
328	A	384	GLU	-1	-0.819	-0.877	42.083	-0.160	-0.160	0.000	0.000	0.000	0.000
329	A	385	LEU	0	-0.054	-0.008	38.602	0.000	0.000	0.000	0.000	0.000	0.000
330	A	386	MET	0	-0.025	-0.027	42.557	0.010	0.010	0.000	0.000	0.000	0.000
331	A	387	GLY	0	0.016	0.023	44.039	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	388	GLY	0	0.087	0.029	45.255	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	389	SER	0	0.005	0.006	46.796	0.000	0.000	0.000	0.000	0.000	0.000
334	A	390	GLU	-1	-0.816	-0.927	47.737	-0.137	-0.137	0.000	0.000	0.000	0.000
335	A	391	VAL	0	0.035	0.033	42.915	0.001	0.001	0.000	0.000	0.000	0.000
336	A	392	LYS	1	0.934	0.959	45.967	0.113	0.113	0.000	0.000	0.000	0.000
337	A	393	MET	0	0.005	0.009	48.219	0.003	0.003	0.000	0.000	0.000	0.000
338	A	394	LEU	0	-0.020	0.005	45.058	0.005	0.005	0.000	0.000	0.000	0.000
339	A	395	LEU	0	0.056	0.008	42.522	0.003	0.003	0.000	0.000	0.000	0.000
340	A	396	SER	0	-0.058	-0.027	46.792	0.003	0.003	0.000	0.000	0.000	0.000
341	A	397	LYS	1	0.810	0.892	49.840	0.115	0.115	0.000	0.000	0.000	0.000
342	A	398	GLN	0	0.021	-0.002	45.400	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	399	THR	0	-0.027	-0.001	47.984	0.000	0.000	0.000	0.000	0.000	0.000
344	A	400	ALA	0	0.005	0.013	43.739	0.002	0.002	0.000	0.000	0.000	0.000
345	A	401	TYR	0	0.016	0.001	38.860	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	402	ASP	-1	-0.735	-0.848	43.954	-0.114	-0.114	0.000	0.000	0.000	0.000
347	A	403	THR	0	0.042	0.010	44.089	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	404	ASP	-1	-0.822	-0.882	45.005	-0.112	-0.112	0.000	0.000	0.000	0.000
349	A	405	LYS	1	0.786	0.884	41.422	0.122	0.122	0.000	0.000	0.000	0.000
350	A	406	ILE	0	-0.017	0.005	39.619	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	407	ASP	-1	-0.809	-0.907	35.046	-0.190	-0.190	0.000	0.000	0.000	0.000
352	A	408	GLN	0	-0.023	-0.015	32.282	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	409	ILE	0	0.007	0.004	37.015	0.000	0.000	0.000	0.000	0.000	0.000
354	A	410	PHE	0	-0.014	-0.006	30.754	0.001	0.001	0.000	0.000	0.000	0.000
355	A	411	LEU	0	0.047	0.026	34.274	0.004	0.004	0.000	0.000	0.000	0.000
356	A	412	ALA	0	0.006	-0.007	31.420	-0.016	-0.016	0.000	0.000	0.000	0.000
357	A	413	TYR	0	-0.003	-0.019	29.398	0.025	0.025	0.000	0.000	0.000	0.000
358	A	414	GLN	0	-0.064	-0.043	30.682	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	415	LEU	0	-0.006	0.006	26.295	0.013	0.013	0.000	0.000	0.000	0.000
360	A	428	LEU	0	-0.036	-0.029	27.554	0.002	0.002	0.000	0.000	0.000	0.000
361	A	429	GLU	-1	-0.827	-0.911	31.722	-0.201	-0.201	0.000	0.000	0.000	0.000
362	A	430	PRO	0	0.034	0.026	35.078	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	431	VAL	0	-0.037	-0.022	35.637	0.016	0.016	0.000	0.000	0.000	0.000
364	A	432	TRP	0	0.017	0.008	36.017	-0.014	-0.014	0.000	0.000	0.000	0.000
365	A	433	ALA	0	0.026	0.028	33.739	0.007	0.007	0.000	0.000	0.000	0.000
366	A	434	MET	0	-0.006	0.000	35.671	0.011	0.011	0.000	0.000	0.000	0.000
367	A	435	LYS	1	0.885	0.947	31.455	0.227	0.227	0.000	0.000	0.000	0.000
368	A	436	VAL	0	0.015	-0.014	35.208	0.012	0.012	0.000	0.000	0.000	0.000
369	A	437	ASN	0	0.008	-0.002	36.649	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	438	GLY	0	0.032	0.029	32.852	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	439	LYS	1	0.884	0.950	31.809	0.188	0.188	0.000	0.000	0.000	0.000
372	A	440	ILE	0	0.036	0.020	29.196	0.007	0.007	0.000	0.000	0.000	0.000
373	A	441	VAL	0	-0.058	-0.037	33.145	0.003	0.003	0.000	0.000	0.000	0.000
374	A	442	PRO	0	0.052	0.038	34.773	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	443	ILE	0	-0.015	-0.006	36.892	0.013	0.013	0.000	0.000	0.000	0.000
376	A	444	THR	0	-0.003	-0.011	39.834	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	445	LYS	1	0.885	0.922	41.885	0.147	0.147	0.000	0.000	0.000	0.000
378	A	446	ASP	-1	-0.820	-0.886	40.355	-0.172	-0.172	0.000	0.000	0.000	0.000
379	A	447	LEU	0	-0.084	-0.036	43.796	0.009	0.009	0.000	0.000	0.000	0.000

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