FMO DATABASE

FMODB ID: NNNYQ

Calculation Name: 1XG7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XG7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U2D5

Base Structure: X-ray

Registration Date: 2023-09-21

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3488011.641636
FMO2-HF: Nuclear repulsion	3388563.473147
FMO2-HF: Total energy	-99448.168489
FMO2-MP2: Total energy	-99741.143471

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2: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.
-5.882	2.285	4.144	-3.232	-9.078	0

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.027

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	0	GLY	0	0.020	0.009	3.802	-1.306	0.132	-0.017	-0.612	-0.809	0.003
4	A	1	SER	0	0.022	0.002	6.564	0.536	0.536	0.000	0.000	0.000	0.000
5	A	2	ARG	1	0.859	0.896	9.585	-0.264	-0.264	0.000	0.000	0.000	0.000
6	A	3	GLU	-1	-0.792	-0.905	12.973	0.599	0.599	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.014	-0.005	10.478	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	5	VAL	0	-0.038	-0.019	12.014	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	6	GLU	-1	-0.814	-0.889	14.642	0.141	0.141	0.000	0.000	0.000	0.000
10	A	7	ILE	0	0.013	0.017	16.958	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	8	ILE	0	-0.027	-0.024	14.750	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	9	LYS	1	0.848	0.911	18.435	-0.172	-0.172	0.000	0.000	0.000	0.000
13	A	10	GLY	0	-0.013	0.006	20.100	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	11	ILE	0	-0.070	-0.018	20.846	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	12	GLY	0	0.092	0.057	22.158	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	13	ILE	0	-0.040	-0.042	22.527	0.004	0.004	0.000	0.000	0.000	0.000
17	A	14	GLU	-1	-0.894	-0.949	24.325	0.061	0.061	0.000	0.000	0.000	0.000
18	A	15	GLY	0	0.076	0.037	25.987	0.001	0.001	0.000	0.000	0.000	0.000
19	A	16	ALA	0	-0.022	-0.019	22.779	0.008	0.008	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.825	0.908	24.805	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.837	-0.914	28.085	0.086	0.086	0.000	0.000	0.000	0.000
22	A	19	VAL	0	0.006	0.004	25.241	0.000	0.000	0.000	0.000	0.000	0.000
23	A	20	GLU	-1	-0.753	-0.840	24.733	0.029	0.029	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.819	-0.894	28.399	0.017	0.017	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.803	0.901	31.520	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	23	VAL	0	-0.039	-0.011	28.713	0.005	0.005	0.000	0.000	0.000	0.000
27	A	24	ASP	-1	-0.809	-0.865	27.364	0.062	0.062	0.000	0.000	0.000	0.000
28	A	25	ARG	1	0.948	0.963	29.693	-0.116	-0.116	0.000	0.000	0.000	0.000
29	A	26	GLN	0	-0.050	-0.044	28.439	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	27	PHE	0	0.033	0.028	30.836	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	28	TYR	0	0.018	0.004	32.520	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	29	ALA	0	0.001	-0.004	34.911	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	30	LEU	0	-0.030	-0.022	32.372	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	31	GLN	0	0.005	0.009	36.290	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	32	TYR	0	-0.007	-0.006	38.451	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.023	-0.013	38.383	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	34	PHE	0	-0.011	0.007	39.387	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	35	ARG	1	0.918	0.968	41.278	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	36	HIS	0	-0.078	-0.034	44.071	0.002	0.002	0.000	0.000	0.000	0.000
40	A	37	GLN	0	-0.015	-0.016	42.352	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	38	ASP	-1	-0.748	-0.865	44.751	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	39	PRO	0	0.000	-0.005	41.911	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	40	GLU	-1	-0.823	-0.909	40.512	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	41	MET	0	0.034	0.015	40.158	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	42	PHE	0	-0.016	-0.016	36.553	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	43	ILE	0	0.012	0.003	34.758	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	44	LYS	1	0.828	0.897	35.315	0.065	0.065	0.000	0.000	0.000	0.000
48	A	45	LEU	0	0.011	0.010	36.184	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	46	VAL	0	0.004	0.019	31.892	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	47	ILE	0	0.002	0.016	31.083	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	48	ALA	0	0.014	0.001	31.445	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	49	ASN	0	0.051	0.034	32.737	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	50	SER	0	-0.010	-0.010	28.134	0.005	0.005	0.000	0.000	0.000	0.000
54	A	51	LEU	0	-0.034	-0.012	27.170	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	52	VAL	0	0.031	0.007	28.450	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	53	SER	0	-0.012	0.011	28.022	0.013	0.013	0.000	0.000	0.000	0.000
57	A	54	TYR	0	-0.042	-0.030	24.640	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	55	GLN	0	0.018	-0.003	24.637	0.009	0.009	0.000	0.000	0.000	0.000
59	A	56	LEU	0	0.015	0.025	26.877	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	57	THR	0	-0.069	-0.050	29.751	0.000	0.000	0.000	0.000	0.000	0.000
61	A	58	GLY	0	0.029	0.007	31.274	0.004	0.004	0.000	0.000	0.000	0.000
62	A	59	ARG	1	0.855	0.914	29.961	-0.078	-0.078	0.000	0.000	0.000	0.000
63	A	60	GLY	0	0.042	0.016	28.745	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.843	-0.929	29.582	0.082	0.082	0.000	0.000	0.000	0.000
65	A	62	ASP	-1	-0.847	-0.896	32.191	0.049	0.049	0.000	0.000	0.000	0.000
66	A	63	TRP	0	-0.034	-0.032	30.813	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	64	TRP	0	0.004	0.010	29.346	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	65	TRP	0	0.038	0.025	34.362	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	66	GLU	-1	-0.845	-0.916	37.171	0.000	0.000	0.000	0.000	0.000	0.000
70	A	67	PHE	0	0.022	-0.003	36.224	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	68	ALA	0	0.028	0.022	38.151	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	69	ARG	1	0.945	0.979	39.739	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	70	TYR	0	-0.045	-0.001	41.457	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	PHE	0	0.055	0.017	39.263	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	72	SER	0	-0.025	-0.029	43.139	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	73	GLY	0	-0.008	0.001	45.076	0.001	0.001	0.000	0.000	0.000	0.000
77	A	74	ARG	1	0.816	0.917	45.036	0.021	0.021	0.000	0.000	0.000	0.000
78	A	75	GLU	-1	-0.867	-0.926	46.951	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.086	-0.054	42.899	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	77	ASP	-1	-0.776	-0.864	46.367	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	78	SER	0	-0.050	-0.032	43.011	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	79	ILE	0	0.056	0.008	38.084	0.003	0.003	0.000	0.000	0.000	0.000
83	A	80	TRP	0	-0.043	-0.037	39.063	0.001	0.001	0.000	0.000	0.000	0.000
84	A	81	LYS	1	0.865	0.917	40.496	0.051	0.051	0.000	0.000	0.000	0.000
85	A	82	ALA	0	0.032	0.017	42.362	0.003	0.003	0.000	0.000	0.000	0.000
86	A	83	TYR	0	-0.015	-0.056	35.876	0.004	0.004	0.000	0.000	0.000	0.000
87	A	84	GLY	0	-0.006	-0.004	40.068	0.002	0.002	0.000	0.000	0.000	0.000
88	A	85	GLU	-1	-0.807	-0.881	41.789	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	86	PHE	0	-0.052	-0.017	37.398	0.004	0.004	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.022	-0.016	35.356	0.004	0.004	0.000	0.000	0.000	0.000
91	A	88	PRO	0	-0.013	-0.008	38.793	0.005	0.005	0.000	0.000	0.000	0.000
92	A	89	LYS	1	0.816	0.896	40.784	0.029	0.029	0.000	0.000	0.000	0.000
93	A	90	SER	0	-0.059	-0.001	37.688	0.006	0.006	0.000	0.000	0.000	0.000
94	A	91	LYS	1	0.914	0.936	36.630	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	92	ASN	0	-0.022	-0.030	33.796	0.008	0.008	0.000	0.000	0.000	0.000
96	A	93	ASN	0	-0.024	0.001	31.750	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	94	ARG	1	1.033	1.029	34.162	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	95	ARG	1	0.935	0.965	28.140	0.041	0.041	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.008	-0.019	28.267	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	97	ILE	0	0.067	0.039	32.629	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	98	GLU	-1	-0.861	-0.916	35.409	-0.100	-0.100	0.000	0.000	0.000	0.000
102	A	99	ALA	0	0.023	0.007	30.300	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.752	0.867	29.751	0.050	0.050	0.000	0.000	0.000	0.000
104	A	101	LEU	0	0.042	0.028	32.554	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	102	ASN	0	-0.007	-0.005	33.599	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	103	ARG	1	0.829	0.923	26.156	0.146	0.146	0.000	0.000	0.000	0.000
107	A	104	ILE	0	0.027	0.010	32.067	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.925	0.972	34.757	0.115	0.115	0.000	0.000	0.000	0.000
109	A	106	LYS	1	0.811	0.894	28.949	0.192	0.192	0.000	0.000	0.000	0.000
110	A	107	VAL	0	0.001	-0.005	31.921	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	108	GLU	-1	-0.766	-0.861	33.971	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	109	GLY	0	0.034	0.038	37.582	0.005	0.005	0.000	0.000	0.000	0.000
113	A	110	PHE	0	-0.009	-0.011	32.237	0.001	0.001	0.000	0.000	0.000	0.000
114	A	111	LEU	0	0.017	0.002	34.418	0.003	0.003	0.000	0.000	0.000	0.000
115	A	112	SER	0	-0.020	-0.024	37.696	0.007	0.007	0.000	0.000	0.000	0.000
116	A	113	THR	0	-0.102	-0.055	38.340	0.002	0.002	0.000	0.000	0.000	0.000
117	A	114	LEU	0	-0.071	-0.013	35.196	0.000	0.000	0.000	0.000	0.000	0.000
118	A	115	THR	0	0.054	0.006	39.859	0.007	0.007	0.000	0.000	0.000	0.000
119	A	116	LEU	0	0.071	0.015	40.063	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.871	0.924	39.863	0.057	0.057	0.000	0.000	0.000	0.000
121	A	118	ASP	-1	-0.790	-0.862	37.943	-0.090	-0.090	0.000	0.000	0.000	0.000
122	A	119	LEU	0	-0.026	-0.006	35.247	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	120	GLU	-1	-0.771	-0.869	34.903	-0.057	-0.057	0.000	0.000	0.000	0.000
124	A	121	GLY	0	-0.012	-0.010	35.348	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	122	TYR	0	0.011	-0.013	31.154	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	123	TYR	0	-0.036	-0.051	30.139	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	124	LYS	1	0.829	0.914	30.638	0.063	0.063	0.000	0.000	0.000	0.000
128	A	125	ASN	0	-0.058	-0.019	29.385	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	126	MET	0	0.042	0.026	26.107	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	127	LYS	1	0.845	0.908	21.836	0.244	0.244	0.000	0.000	0.000	0.000
131	A	128	MET	0	0.029	0.021	25.255	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	129	LEU	0	0.037	0.031	28.372	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	130	TRP	0	0.010	0.000	18.314	0.001	0.001	0.000	0.000	0.000	0.000
134	A	131	LYS	1	0.819	0.890	20.326	0.331	0.331	0.000	0.000	0.000	0.000
135	A	132	ALA	0	-0.004	0.014	25.602	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	133	LEU	0	0.018	-0.007	26.563	0.002	0.002	0.000	0.000	0.000	0.000
137	A	134	ILE	0	-0.050	-0.019	21.395	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	135	LYS	1	0.978	0.988	24.942	0.184	0.184	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.007	0.012	27.854	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	137	MET	0	-0.022	-0.002	26.432	0.010	0.010	0.000	0.000	0.000	0.000
141	A	138	GLY	0	-0.007	0.019	25.762	0.000	0.000	0.000	0.000	0.000	0.000
142	A	139	SER	0	-0.048	-0.024	21.865	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.903	0.907	13.722	0.612	0.612	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.759	-0.880	16.946	-0.365	-0.365	0.000	0.000	0.000	0.000
145	A	142	ASP	-1	-0.783	-0.874	13.337	-0.575	-0.575	0.000	0.000	0.000	0.000
146	A	143	SER	0	-0.045	-0.007	16.344	0.034	0.034	0.000	0.000	0.000	0.000
147	A	144	LYS	1	0.975	0.978	17.949	0.157	0.157	0.000	0.000	0.000	0.000
148	A	145	THR	0	0.001	0.003	19.446	0.020	0.020	0.000	0.000	0.000	0.000
149	A	146	ILE	0	0.004	0.025	21.679	0.019	0.019	0.000	0.000	0.000	0.000
150	A	147	VAL	0	0.048	0.023	18.367	0.014	0.014	0.000	0.000	0.000	0.000
151	A	148	PHE	0	0.015	0.009	21.673	0.019	0.019	0.000	0.000	0.000	0.000
152	A	149	THR	0	-0.016	-0.019	23.564	0.016	0.016	0.000	0.000	0.000	0.000
153	A	150	VAL	0	-0.025	-0.009	23.791	0.008	0.008	0.000	0.000	0.000	0.000
154	A	151	LYS	1	0.894	0.957	22.315	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	152	MET	0	0.013	0.026	25.182	0.016	0.016	0.000	0.000	0.000	0.000
156	A	153	PHE	0	0.000	-0.003	28.486	0.005	0.005	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.039	0.017	28.379	0.003	0.003	0.000	0.000	0.000	0.000
158	A	155	TYR	0	-0.078	-0.066	26.375	0.005	0.005	0.000	0.000	0.000	0.000
159	A	156	ALA	0	0.049	0.018	30.890	0.004	0.004	0.000	0.000	0.000	0.000
160	A	157	SER	0	-0.013	-0.010	32.382	0.001	0.001	0.000	0.000	0.000	0.000
161	A	158	ARG	1	0.739	0.860	27.432	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	159	ILE	0	-0.052	-0.022	34.134	0.004	0.004	0.000	0.000	0.000	0.000
163	A	160	ALA	0	-0.010	0.000	36.910	0.001	0.001	0.000	0.000	0.000	0.000
164	A	161	PHE	0	-0.044	-0.037	35.661	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	162	SER	0	-0.013	0.010	38.594	0.001	0.001	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.972	0.989	34.179	0.043	0.043	0.000	0.000	0.000	0.000
167	A	164	PHE	0	0.028	0.029	26.892	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	165	ILE	0	-0.046	-0.019	28.830	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	166	PRO	0	0.024	0.026	24.859	0.001	0.001	0.000	0.000	0.000	0.000
170	A	167	TYR	0	-0.039	-0.051	22.409	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	168	PRO	0	0.003	-0.010	21.745	0.000	0.000	0.000	0.000	0.000	0.000
172	A	169	MET	0	0.034	0.039	16.663	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	170	GLU	-1	-0.811	-0.912	16.963	-0.255	-0.255	0.000	0.000	0.000	0.000
174	A	171	ILE	0	-0.045	-0.012	17.223	-0.042	-0.042	0.000	0.000	0.000	0.000
175	A	172	PRO	0	-0.012	-0.002	14.162	0.026	0.026	0.000	0.000	0.000	0.000
176	A	173	ILE	0	0.061	0.031	12.934	0.005	0.005	0.000	0.000	0.000	0.000
177	A	174	PRO	0	-0.005	-0.013	15.844	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	175	GLU	-1	-0.771	-0.878	11.436	-0.273	-0.273	0.000	0.000	0.000	0.000
179	A	176	ASP	-1	-0.830	-0.949	15.665	0.044	0.044	0.000	0.000	0.000	0.000
180	A	177	LEU	0	-0.007	-0.009	16.170	0.040	0.040	0.000	0.000	0.000	0.000
181	A	178	ARG	1	0.912	0.952	15.964	-0.181	-0.181	0.000	0.000	0.000	0.000
182	A	179	ILE	0	0.049	0.045	14.029	0.093	0.093	0.000	0.000	0.000	0.000
183	A	180	LYS	1	0.828	0.920	11.824	0.274	0.274	0.000	0.000	0.000	0.000
184	A	181	SER	0	0.018	0.007	11.669	0.194	0.194	0.000	0.000	0.000	0.000
185	A	182	VAL	0	-0.002	0.015	13.455	0.129	0.129	0.000	0.000	0.000	0.000
186	A	183	THR	0	0.024	-0.001	8.272	0.066	0.066	0.000	0.000	0.000	0.000
187	A	184	SER	0	-0.060	-0.030	8.519	0.418	0.418	0.000	0.000	0.000	0.000
188	A	185	LYS	1	0.912	0.958	9.554	-0.548	-0.548	0.000	0.000	0.000	0.000
189	A	186	LEU	0	-0.023	0.017	8.024	0.103	0.103	0.000	0.000	0.000	0.000
190	A	187	THR	0	0.024	-0.001	2.825	2.392	3.533	0.132	-0.474	-0.800	-0.003
191	A	188	GLN	0	0.022	0.001	3.136	-2.513	-1.805	0.044	-0.198	-0.554	0.000
192	A	189	GLU	-1	-0.887	-0.918	2.669	-10.105	-5.140	3.836	-2.594	-6.207	-0.003
193	A	190	LYS	1	0.812	0.904	3.662	-0.761	-1.098	0.142	0.702	-0.506	0.003
194	A	191	PRO	0	0.048	0.013	6.834	0.107	0.107	0.000	0.000	0.000	0.000
195	A	192	THR	0	-0.044	-0.017	9.418	-0.074	-0.074	0.000	0.000	0.000	0.000
196	A	193	LYS	1	0.947	0.974	5.659	2.506	2.506	0.000	0.000	0.000	0.000
197	A	194	PHE	0	0.015	0.019	4.854	-0.104	-0.104	0.000	0.000	0.000	0.000
198	A	195	TRP	0	0.079	0.003	6.544	-0.125	-0.125	0.000	0.000	0.000	0.000
199	A	196	MET	0	-0.065	-0.006	9.973	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	197	LYS	1	0.859	0.924	3.352	1.645	1.897	0.007	-0.056	-0.202	0.000
201	A	198	ILE	0	0.039	0.025	9.102	0.028	0.028	0.000	0.000	0.000	0.000
202	A	199	GLY	0	0.039	0.031	11.226	0.010	0.010	0.000	0.000	0.000	0.000
203	A	200	GLN	0	-0.049	-0.059	12.463	-0.044	-0.044	0.000	0.000	0.000	0.000
204	A	201	GLU	-1	-0.828	-0.879	10.977	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	202	SER	0	-0.054	-0.038	14.300	0.029	0.029	0.000	0.000	0.000	0.000
206	A	203	GLY	0	0.024	0.021	16.607	0.011	0.011	0.000	0.000	0.000	0.000
207	A	204	VAL	0	-0.036	-0.016	17.580	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	205	PRO	0	-0.017	-0.011	17.085	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	206	PRO	0	0.070	0.024	14.138	0.044	0.044	0.000	0.000	0.000	0.000
210	A	207	LEU	0	-0.022	-0.006	16.335	0.038	0.038	0.000	0.000	0.000	0.000
211	A	208	HIS	0	-0.002	-0.022	19.724	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	209	ILE	0	0.001	0.010	14.624	0.024	0.024	0.000	0.000	0.000	0.000
213	A	210	ASP	-1	-0.847	-0.953	18.146	0.123	0.123	0.000	0.000	0.000	0.000
214	A	211	SER	0	-0.055	-0.069	19.005	0.014	0.014	0.000	0.000	0.000	0.000
215	A	212	LEU	0	-0.008	0.014	19.410	0.005	0.005	0.000	0.000	0.000	0.000
216	A	213	ILE	0	0.009	0.015	15.275	0.021	0.021	0.000	0.000	0.000	0.000
217	A	214	TRP	0	-0.049	-0.028	19.555	0.029	0.029	0.000	0.000	0.000	0.000
218	A	215	PRO	0	-0.022	-0.015	22.233	0.002	0.002	0.000	0.000	0.000	0.000
219	A	216	LEU	0	0.008	0.006	20.055	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	217	LEU	0	-0.046	-0.002	18.182	0.019	0.019	0.000	0.000	0.000	0.000
221	A	218	GLY	0	-0.012	0.002	22.299	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	219	ASN	0	-0.009	-0.011	26.052	0.016	0.016	0.000	0.000	0.000	0.000
223	A	220	ALA	0	-0.003	0.000	27.669	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.805	-0.872	29.566	0.121	0.121	0.000	0.000	0.000	0.000
225	A	222	LEU	0	0.009	-0.017	26.874	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	223	THR	0	-0.062	-0.060	31.313	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	224	PRO	0	-0.010	0.004	33.618	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	225	LEU	0	-0.055	-0.014	28.820	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	226	ASP	-1	-0.752	-0.896	32.696	0.119	0.119	0.000	0.000	0.000	0.000
230	A	227	ILE	0	-0.016	-0.008	31.701	0.011	0.011	0.000	0.000	0.000	0.000
231	A	228	GLU	-1	-0.824	-0.904	30.150	0.177	0.177	0.000	0.000	0.000	0.000
232	A	229	LEU	0	-0.069	-0.031	26.151	0.018	0.018	0.000	0.000	0.000	0.000
233	A	230	ARG	1	0.920	0.958	26.787	-0.131	-0.131	0.000	0.000	0.000	0.000
234	A	231	ASN	0	0.011	-0.001	26.879	0.027	0.027	0.000	0.000	0.000	0.000
235	A	232	LYS	1	0.878	0.931	23.438	-0.126	-0.126	0.000	0.000	0.000	0.000
236	A	233	LEU	0	0.016	0.006	22.338	0.034	0.034	0.000	0.000	0.000	0.000
237	A	234	MET	0	-0.030	0.007	22.525	0.031	0.031	0.000	0.000	0.000	0.000
238	A	235	LYS	1	0.836	0.924	18.518	-0.502	-0.502	0.000	0.000	0.000	0.000
239	A	236	LEU	0	-0.005	-0.004	16.406	0.056	0.056	0.000	0.000	0.000	0.000
240	A	237	THR	0	-0.009	-0.037	17.779	0.057	0.057	0.000	0.000	0.000	0.000
241	A	238	GLU	-1	-0.847	-0.920	18.652	0.600	0.600	0.000	0.000	0.000	0.000
242	A	239	LEU	0	-0.022	-0.005	14.784	0.070	0.070	0.000	0.000	0.000	0.000
243	A	240	LEU	0	-0.082	-0.038	13.544	0.149	0.149	0.000	0.000	0.000	0.000
244	A	241	GLY	0	-0.027	0.000	15.009	0.061	0.061	0.000	0.000	0.000	0.000
245	A	242	LEU	0	-0.071	-0.031	16.734	-0.053	-0.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)