FMO DATABASE

FMODB ID: N98NQ

Calculation Name: 1XNH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XNH

Chain ID: A

ChEMBL ID:

UniProt ID: O25096

Base Structure: X-ray

Registration Date: 2023-06-22

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3226387.308112
FMO2-HF: Nuclear repulsion	3127958.363105
FMO2-HF: Total energy	-98428.945007
FMO2-MP2: Total energy	-98716.298072

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:5:TYR)

Summations of interaction energy for fragment #1(A:5:TYR)

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.
-22.313	-11.801	13.616	-6.105	-18.022	-0.011

Interaction energy analysis for fragmet #1(A:5:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.111 / q_NPA : 0.043

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	7	LYS	1	0.977	0.977	3.399	-5.424	-3.169	0.006	-1.051	-1.210	0.005
4	A	8	LEU	0	0.057	0.042	2.014	-1.220	-1.399	5.029	-1.316	-3.534	0.001
5	A	9	ILE	0	0.014	0.008	3.760	-0.309	0.237	0.003	-0.144	-0.405	0.000
6	A	10	VAL	0	-0.029	-0.024	5.998	0.030	0.030	0.000	0.000	0.000	0.000
7	A	11	TYR	0	0.007	0.017	7.294	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.018	0.005	6.739	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	13	CYS	0	-0.048	-0.012	9.981	0.011	0.011	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.824	-0.917	11.988	0.244	0.244	0.000	0.000	0.000	0.000
11	A	15	PHE	0	-0.042	-0.016	12.783	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.008	-0.015	13.006	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.952	-0.975	15.726	0.175	0.175	0.000	0.000	0.000	0.000
14	A	18	LYS	1	0.910	0.946	16.645	-0.190	-0.190	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.907	-0.953	17.810	0.003	0.003	0.000	0.000	0.000	0.000
16	A	20	VAL	0	0.034	0.006	19.416	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	21	GLN	0	0.049	0.033	21.753	0.001	0.001	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.827	0.934	21.591	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.833	0.911	22.088	0.002	0.002	0.000	0.000	0.000	0.000
20	A	24	GLY	0	-0.016	0.015	26.696	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.011	0.003	24.959	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.961	0.959	24.521	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.921	0.986	23.797	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	28	VAL	0	-0.011	0.006	18.870	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	29	VAL	0	0.019	0.020	22.082	0.005	0.005	0.000	0.000	0.000	0.000
26	A	30	TYR	0	0.025	0.012	17.502	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.036	0.020	20.297	0.011	0.011	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.022	-0.021	16.899	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	33	SER	0	0.010	-0.006	18.628	0.011	0.011	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.062	0.045	18.709	0.004	0.004	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.026	0.011	16.158	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.020	-0.010	9.104	0.014	0.014	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.730	-0.864	10.918	-0.447	-0.447	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.018	-0.017	11.980	0.010	0.010	0.000	0.000	0.000	0.000
35	A	39	ALA	0	0.009	0.008	12.994	0.031	0.031	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.016	-0.008	7.386	0.044	0.044	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.022	0.007	10.263	0.039	0.039	0.000	0.000	0.000	0.000
38	A	42	GLY	0	0.060	0.023	12.181	0.045	0.045	0.000	0.000	0.000	0.000
39	A	43	VAL	0	-0.018	-0.002	10.926	0.046	0.046	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.042	-0.021	7.748	0.074	0.074	0.000	0.000	0.000	0.000
41	A	45	CYS	0	0.051	0.018	11.778	0.055	0.055	0.000	0.000	0.000	0.000
42	A	46	GLN	0	0.028	0.031	15.270	0.028	0.028	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.860	0.926	9.172	-0.466	-0.466	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.033	-0.013	14.051	0.037	0.037	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.020	-0.006	16.540	0.004	0.004	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.910	0.972	17.154	-0.238	-0.238	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.882	-0.952	20.195	0.072	0.072	0.000	0.000	0.000	0.000
48	A	52	ASN	0	-0.112	-0.045	22.871	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	53	ALA	0	-0.024	-0.013	19.226	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	54	HIS	0	0.010	0.027	21.178	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.023	0.022	20.194	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.012	0.002	21.878	0.008	0.008	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.009	0.009	22.774	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	58	MET	0	-0.008	0.013	24.653	0.006	0.006	0.000	0.000	0.000	0.000
55	A	59	PRO	0	-0.003	0.015	27.092	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	60	SER	0	0.023	-0.019	27.955	0.005	0.005	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.056	-0.070	30.425	0.003	0.003	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.059	-0.029	29.093	0.002	0.002	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.006	0.023	26.695	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	64	MET	0	0.082	0.044	25.433	0.009	0.009	0.000	0.000	0.000	0.000
61	A	65	PRO	0	-0.035	-0.036	26.343	0.000	0.000	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.808	-0.886	23.497	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	67	ASN	0	0.050	0.038	21.375	0.001	0.001	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.901	0.963	22.493	0.047	0.047	0.000	0.000	0.000	0.000
65	A	69	THR	0	0.046	0.001	24.451	0.008	0.008	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.824	-0.913	19.614	-0.081	-0.081	0.000	0.000	0.000	0.000
67	A	71	ALA	0	-0.042	-0.032	19.834	0.009	0.009	0.000	0.000	0.000	0.000
68	A	72	LEU	0	0.000	-0.002	20.905	0.012	0.012	0.000	0.000	0.000	0.000
69	A	73	ASN	0	0.013	0.008	21.122	0.012	0.012	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.076	-0.038	14.765	0.018	0.018	0.000	0.000	0.000	0.000
71	A	75	CYS	0	-0.043	-0.028	18.610	0.020	0.020	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.923	-0.952	20.581	0.071	0.071	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.914	0.977	14.599	-0.209	-0.209	0.000	0.000	0.000	0.000
74	A	78	PHE	0	-0.107	-0.070	12.791	0.035	0.035	0.000	0.000	0.000	0.000
75	A	79	SER	0	0.006	0.017	17.970	0.008	0.008	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.033	-0.014	16.718	0.003	0.003	0.000	0.000	0.000	0.000
77	A	81	PRO	0	0.018	0.012	21.164	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	82	TYR	0	-0.010	-0.020	23.543	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	83	THR	0	0.012	-0.016	25.394	0.005	0.005	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.913	-0.972	27.300	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	85	TYR	0	0.001	0.007	29.099	0.003	0.003	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.012	-0.001	30.034	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	87	ILE	0	0.024	-0.002	28.565	0.003	0.003	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.053	0.031	32.428	0.000	0.000	0.000	0.000	0.000	0.000
85	A	89	PRO	0	-0.014	-0.010	34.546	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	TYR	0	0.011	0.004	34.626	0.001	0.001	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.769	-0.871	33.236	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.032	0.036	35.552	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	93	ILE	0	0.006	0.005	38.772	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.003	0.002	35.552	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.039	-0.052	37.600	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.092	-0.033	39.715	0.001	0.001	0.000	0.000	0.000	0.000
93	A	97	HIS	0	-0.021	-0.011	42.202	0.002	0.002	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.036	-0.013	38.981	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.982	0.973	40.107	0.050	0.050	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.881	-0.926	41.160	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	101	ALA	0	-0.110	-0.051	36.494	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	102	SER	0	0.039	0.008	34.160	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	LEU	0	0.056	0.026	30.547	0.002	0.002	0.000	0.000	0.000	0.000
100	A	104	THR	0	0.069	0.023	28.195	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	ARG	1	0.877	0.969	29.932	0.078	0.078	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.972	0.988	32.098	0.079	0.079	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.060	0.026	27.998	0.003	0.003	0.000	0.000	0.000	0.000
104	A	108	ASN	0	0.009	-0.018	27.493	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	109	PHE	0	-0.027	-0.014	28.611	0.002	0.002	0.000	0.000	0.000	0.000
106	A	110	CYS	0	0.005	-0.012	28.641	0.005	0.005	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.007	0.004	24.505	0.004	0.004	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.929	0.964	26.066	0.097	0.097	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.037	0.012	28.596	0.006	0.006	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.901	0.919	24.275	0.103	0.103	0.000	0.000	0.000	0.000
111	A	115	MET	0	-0.017	0.019	25.759	0.006	0.006	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.025	0.001	26.679	0.006	0.006	0.000	0.000	0.000	0.000
113	A	117	PHE	0	0.037	-0.001	29.055	0.005	0.005	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.025	0.002	22.690	0.005	0.005	0.000	0.000	0.000	0.000
115	A	119	TYR	0	0.029	-0.007	25.005	0.003	0.003	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.949	-0.941	28.582	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	121	TYR	0	0.011	-0.015	26.759	0.007	0.007	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.063	-0.021	26.502	0.005	0.005	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.001	0.007	28.406	0.006	0.006	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.951	0.987	31.655	0.011	0.011	0.000	0.000	0.000	0.000
121	A	125	SER	0	-0.073	-0.047	28.966	0.005	0.005	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.916	-0.952	29.864	0.023	0.023	0.000	0.000	0.000	0.000
123	A	127	SER	0	-0.062	-0.033	24.870	0.008	0.008	0.000	0.000	0.000	0.000
124	A	128	LEU	0	-0.033	-0.008	22.733	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	129	VAL	0	0.012	0.009	21.651	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	ILE	0	-0.016	-0.010	15.709	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	131	GLY	0	-0.017	-0.029	17.391	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	132	THR	0	-0.038	-0.054	13.771	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	133	SER	0	0.081	0.046	13.319	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	134	ASN	0	0.008	0.018	9.523	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	135	LYS	1	0.885	0.937	10.211	0.356	0.356	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.026	0.017	10.692	0.029	0.029	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.901	-0.954	12.779	-0.284	-0.284	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.887	0.955	14.167	0.247	0.247	0.000	0.000	0.000	0.000
135	A	139	MET	0	-0.003	0.019	14.973	0.013	0.013	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.014	0.012	15.533	0.019	0.019	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.010	-0.004	18.817	0.019	0.019	0.000	0.000	0.000	0.000
138	A	142	TYR	0	-0.142	-0.094	18.302	0.034	0.034	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.112	0.054	19.230	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	144	THR	0	-0.079	-0.041	20.856	0.013	0.013	0.000	0.000	0.000	0.000
141	A	145	LEU	0	0.017	0.018	23.549	0.001	0.001	0.000	0.000	0.000	0.000
142	A	146	PHE	0	0.002	-0.032	25.130	0.006	0.006	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.025	0.003	24.674	0.009	0.009	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.814	-0.896	19.735	-0.165	-0.165	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.026	-0.019	18.333	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.075	-0.015	20.631	0.005	0.005	0.000	0.000	0.000	0.000
147	A	151	CYS	0	-0.043	0.002	19.293	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	152	ALA	0	-0.011	0.004	21.771	0.001	0.001	0.000	0.000	0.000	0.000
149	A	153	ILE	0	0.017	0.002	16.389	0.003	0.003	0.000	0.000	0.000	0.000
150	A	154	ASN	0	0.056	0.019	13.425	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.030	-0.005	10.784	0.005	0.005	0.000	0.000	0.000	0.000
152	A	156	ILE	0	0.010	-0.008	8.022	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	157	GLY	0	0.038	0.029	9.600	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.910	-0.961	10.553	-0.243	-0.243	0.000	0.000	0.000	0.000
155	A	159	LEU	0	-0.017	0.004	4.350	-0.178	-0.035	-0.001	-0.005	-0.136	0.000
156	A	160	PHE	0	0.024	0.006	7.059	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.903	0.931	6.443	0.389	0.389	0.000	0.000	0.000	0.000
158	A	162	THR	0	-0.076	-0.066	5.524	-0.058	-0.058	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.902	-0.959	2.525	-2.058	-0.379	1.499	-1.054	-2.123	0.008
160	A	164	VAL	0	-0.049	-0.015	2.325	-6.270	-5.421	2.301	-0.825	-2.325	-0.024
161	A	165	TYR	0	0.023	-0.025	5.084	-0.019	0.114	-0.001	-0.002	-0.130	0.000
162	A	166	GLU	-1	-0.891	-0.953	2.737	-3.280	-0.267	2.162	-1.426	-3.750	0.000
163	A	167	LEU	0	0.024	0.012	2.230	-1.760	0.584	2.415	-1.465	-3.294	-0.002
164	A	168	ALA	0	0.026	0.001	3.089	1.541	0.453	0.122	1.327	-0.361	0.000
165	A	169	ARG	1	0.938	0.978	6.532	0.238	0.238	0.000	0.000	0.000	0.000
166	A	170	ARG	1	0.837	0.947	3.142	-2.834	-2.063	0.082	-0.143	-0.710	0.001
167	A	171	LEU	0	-0.033	-0.020	5.347	0.028	0.074	-0.001	-0.001	-0.044	0.000
168	A	172	ASN	0	-0.109	-0.048	7.508	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	173	ILE	0	0.029	0.020	9.801	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	174	PRO	0	0.030	0.015	11.974	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	175	LYS	1	1.042	0.986	13.922	-0.025	-0.025	0.000	0.000	0.000	0.000
172	A	176	LYS	1	0.879	0.960	15.669	0.089	0.089	0.000	0.000	0.000	0.000
173	A	177	ILE	0	-0.049	-0.028	13.628	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.056	-0.024	10.113	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	179	ASN	0	-0.016	-0.011	13.138	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.810	0.937	15.959	0.155	0.155	0.000	0.000	0.000	0.000
177	A	181	PRO	0	0.026	0.023	15.542	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.009	-0.009	13.908	0.022	0.022	0.000	0.000	0.000	0.000
179	A	183	SER	0	0.078	0.029	16.313	0.017	0.017	0.000	0.000	0.000	0.000
180	A	184	ALA	0	-0.009	0.023	18.886	0.008	0.008	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.967	-0.969	19.759	-0.126	-0.126	0.000	0.000	0.000	0.000
182	A	186	LEU	0	-0.037	0.001	22.930	0.011	0.011	0.000	0.000	0.000	0.000
183	A	187	PHE	0	-0.034	-0.046	26.106	0.012	0.012	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.031	0.024	27.546	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.004	-0.006	27.107	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	190	GLN	0	-0.006	-0.003	23.623	0.003	0.003	0.000	0.000	0.000	0.000
187	A	191	SER	0	-0.016	-0.044	19.997	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.720	-0.851	17.131	-0.289	-0.289	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.971	-0.986	17.675	-0.373	-0.373	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.836	0.924	19.717	0.200	0.200	0.000	0.000	0.000	0.000
191	A	195	ASP	-1	-0.867	-0.905	22.483	-0.217	-0.217	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.024	-0.006	17.965	0.008	0.008	0.000	0.000	0.000	0.000
193	A	197	GLY	0	0.005	0.006	21.956	0.004	0.004	0.000	0.000	0.000	0.000
194	A	198	TYR	0	0.019	0.001	18.417	0.000	0.000	0.000	0.000	0.000	0.000
195	A	199	PRO	0	0.052	0.042	14.874	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	200	TYR	0	0.021	-0.034	10.911	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.037	-0.012	10.763	-0.052	-0.052	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.027	-0.016	11.782	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	203	ILE	0	0.000	-0.011	14.072	0.010	0.010	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.738	-0.876	8.839	-0.682	-0.682	0.000	0.000	0.000	0.000
201	A	205	PRO	0	-0.070	-0.020	10.995	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	206	LEU	0	0.118	0.068	11.844	0.033	0.033	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.035	-0.029	12.566	0.052	0.052	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.903	0.952	5.795	1.638	1.638	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.817	-0.887	12.521	-0.483	-0.483	0.000	0.000	0.000	0.000
206	A	210	ILE	0	-0.036	-0.034	15.847	0.051	0.051	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.961	-0.978	14.443	-0.207	-0.207	0.000	0.000	0.000	0.000
208	A	212	ALA	0	-0.024	-0.012	15.317	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	213	LEU	0	-0.036	-0.001	17.336	0.029	0.029	0.000	0.000	0.000	0.000
210	A	214	PHE	0	-0.060	-0.036	20.721	0.028	0.028	0.000	0.000	0.000	0.000
211	A	215	GLN	0	-0.007	0.017	19.623	0.004	0.004	0.000	0.000	0.000	0.000
212	A	216	THR	0	0.021	-0.006	21.828	0.006	0.006	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.917	0.967	25.152	0.136	0.136	0.000	0.000	0.000	0.000
214	A	218	PRO	0	0.006	-0.004	25.547	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	219	ILE	0	0.032	0.018	21.894	0.000	0.000	0.000	0.000	0.000	0.000
216	A	220	ASP	-1	-0.867	-0.901	25.261	-0.157	-0.157	0.000	0.000	0.000	0.000
217	A	221	THR	0	-0.014	-0.039	25.398	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.868	-0.932	26.041	-0.189	-0.189	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.035	-0.067	24.467	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	224	LEU	0	-0.047	-0.001	20.315	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	225	ALA	0	0.029	0.014	22.189	-0.026	-0.026	0.000	0.000	0.000	0.000
222	A	226	GLN	0	-0.079	-0.039	24.249	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	227	LEU	0	-0.043	-0.008	18.407	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	228	GLY	0	-0.014	0.011	20.239	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	229	TYR	0	-0.101	-0.075	15.355	-0.056	-0.056	0.000	0.000	0.000	0.000
226	A	230	ASP	-1	-0.861	-0.943	21.109	-0.235	-0.235	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.811	-0.903	23.390	-0.201	-0.201	0.000	0.000	0.000	0.000
228	A	232	ILE	0	-0.015	-0.016	25.776	0.003	0.003	0.000	0.000	0.000	0.000
229	A	233	LEU	0	-0.008	0.003	18.409	0.003	0.003	0.000	0.000	0.000	0.000
230	A	234	VAL	0	0.066	0.039	21.500	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.883	0.950	22.894	0.189	0.189	0.000	0.000	0.000	0.000
232	A	236	ASN	0	-0.082	-0.032	23.531	0.005	0.005	0.000	0.000	0.000	0.000
233	A	237	ILE	0	0.061	0.028	17.729	0.011	0.011	0.000	0.000	0.000	0.000
234	A	238	THR	0	0.006	-0.018	21.646	0.006	0.006	0.000	0.000	0.000	0.000
235	A	239	SER	0	-0.026	0.001	23.461	0.013	0.013	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.895	0.946	22.186	0.234	0.234	0.000	0.000	0.000	0.000
237	A	241	ILE	0	0.065	0.056	19.067	0.011	0.011	0.000	0.000	0.000	0.000
238	A	242	GLN	0	0.016	0.000	22.459	0.013	0.013	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.877	0.955	25.869	0.151	0.151	0.000	0.000	0.000	0.000
240	A	244	ASN	0	-0.087	-0.080	23.001	0.017	0.017	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.053	0.045	23.101	0.000	0.000	0.000	0.000	0.000	0.000
242	A	246	PHE	0	0.034	0.017	24.181	0.004	0.004	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.747	0.872	22.816	0.170	0.170	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.069	-0.038	18.387	0.002	0.002	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.908	-0.937	22.283	-0.114	-0.114	0.000	0.000	0.000	0.000
246	A	250	LEU	0	-0.043	-0.021	25.501	0.003	0.003	0.000	0.000	0.000	0.000
247	A	251	PRO	0	0.002	0.003	28.094	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.029	0.016	31.325	0.003	0.003	0.000	0.000	0.000	0.000
249	A	253	ILE	0	0.003	-0.004	33.995	0.003	0.003	0.000	0.000	0.000	0.000
250	A	254	ALA	0	-0.007	0.000	36.832	0.000	0.000	0.000	0.000	0.000	0.000
251	A	255	LYS	1	0.957	0.981	35.834	0.048	0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:TYR)