FMO DATABASE

FMODB ID: VRJJ1

Calculation Name: 1XDZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XDZ

Chain ID: A

ChEMBL ID:

UniProt ID: P25813

Base Structure: X-ray

Registration Date: 2023-06-19

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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3169672.798731
FMO2-HF: Nuclear repulsion	3075375.264178
FMO2-HF: Total energy	-94297.534553
FMO2-MP2: Total energy	-94574.366918

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:0:ASN)

Summations of interaction energy for fragment #1(A:0:ASN)

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.
-37.582	-35.568	18.301	-7.957	-12.359	0.031

Interaction energy analysis for fragmet #1(A:0:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.002

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	2	ASN	0	-0.060	-0.050	3.886	2.186	3.463	-0.011	-0.492	-0.774	0.001
4	A	3	ILE	0	0.057	0.024	6.638	-0.560	-0.560	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.847	-0.905	10.144	-0.573	-0.573	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.788	-0.876	5.615	-2.147	-2.147	0.000	0.000	0.000	0.000
7	A	6	PHE	0	-0.027	-0.028	8.540	-0.210	-0.210	0.000	0.000	0.000	0.000
8	A	7	THR	0	-0.013	-0.024	9.806	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.038	-0.042	12.674	-0.110	-0.110	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.085	0.049	11.301	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.007	0.006	12.183	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	11	ALA	0	0.013	0.013	14.418	0.003	0.003	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.925	-0.958	14.434	-1.012	-1.012	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.754	0.871	13.332	0.871	0.871	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.007	0.009	18.262	0.037	0.037	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.049	-0.023	16.737	0.056	0.056	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.005	-0.009	17.516	0.010	0.010	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.042	-0.009	14.778	0.031	0.031	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.003	-0.019	18.859	0.022	0.022	0.000	0.000	0.000	0.000
20	A	19	PRO	0	0.045	-0.008	20.071	0.037	0.037	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.897	0.959	20.355	-0.224	-0.224	0.000	0.000	0.000	0.000
22	A	21	GLN	0	0.041	0.035	18.691	0.025	0.025	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.001	0.005	14.575	0.058	0.058	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.912	-0.957	16.174	0.756	0.756	0.000	0.000	0.000	0.000
25	A	24	GLN	0	-0.042	-0.038	18.382	0.031	0.031	0.000	0.000	0.000	0.000
26	A	25	PHE	0	0.016	-0.011	12.995	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.767	-0.848	12.614	1.700	1.700	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.034	0.014	15.095	0.064	0.064	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.016	-0.028	15.123	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	29	TYR	0	-0.047	-0.047	9.964	0.086	0.086	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.810	-0.904	13.516	1.219	1.219	0.000	0.000	0.000	0.000
32	A	31	MET	0	-0.017	-0.013	16.129	-0.065	-0.065	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.043	-0.018	12.480	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.030	-0.022	12.496	-0.077	-0.077	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.797	-0.881	15.463	0.451	0.451	0.000	0.000	0.000	0.000
36	A	35	TRP	0	-0.020	-0.031	19.136	-0.116	-0.116	0.000	0.000	0.000	0.000
37	A	36	ASN	0	0.026	0.004	15.099	-0.141	-0.141	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.956	-0.956	18.132	0.683	0.683	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.754	0.886	20.348	-0.511	-0.511	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.105	-0.067	21.554	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.025	-0.002	17.944	0.070	0.070	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.023	-0.013	17.414	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.013	-0.012	11.260	-0.082	-0.082	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.034	-0.013	12.217	0.014	0.014	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.023	-0.001	6.513	-0.080	-0.080	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.055	0.018	9.498	-0.063	-0.063	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.835	-0.877	5.978	2.511	2.511	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.795	0.890	6.457	-0.991	-0.991	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.902	0.933	1.917	-28.980	-29.399	8.838	-3.784	-4.635	0.044
50	A	49	GLU	-1	-0.857	-0.914	1.984	1.191	2.134	2.484	-1.383	-2.044	0.001
51	A	50	VAL	0	-0.033	-0.001	3.592	-2.061	-2.132	0.022	0.194	-0.145	0.001
52	A	51	TYR	0	-0.015	-0.046	6.278	-0.755	-0.755	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.000	0.009	2.025	-1.805	-2.474	4.265	-1.415	-2.181	-0.009
54	A	53	LYS	1	0.823	0.887	3.995	0.875	1.034	-0.001	-0.023	-0.136	0.000
55	A	54	HIS	0	-0.007	0.015	6.824	-0.438	-0.438	0.000	0.000	0.000	0.000
56	A	55	PHE	0	0.001	0.015	9.255	-0.260	-0.260	0.000	0.000	0.000	0.000
57	A	56	TYR	0	0.003	-0.022	7.729	-0.351	-0.351	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.790	-0.877	8.746	-0.732	-0.732	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.042	-0.023	10.378	-0.086	-0.086	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.023	-0.012	12.451	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.010	-0.016	11.573	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.009	-0.007	14.513	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.011	-0.015	17.677	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	PHE	0	-0.031	-0.003	12.968	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	64	TYR	0	-0.034	-0.016	16.009	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	65	VAL	0	-0.057	-0.027	21.482	0.021	0.021	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.757	-0.855	22.945	-0.105	-0.105	0.000	0.000	0.000	0.000
68	A	67	PHE	0	0.019	-0.012	20.573	0.020	0.020	0.000	0.000	0.000	0.000
69	A	68	ASN	0	-0.030	-0.033	25.048	0.042	0.042	0.000	0.000	0.000	0.000
70	A	69	GLN	0	-0.090	-0.039	27.822	0.016	0.016	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.071	-0.028	27.425	0.000	0.000	0.000	0.000	0.000	0.000
72	A	71	ASN	0	0.018	-0.002	29.618	0.016	0.016	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.030	-0.014	30.267	0.014	0.014	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.012	0.000	24.132	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	74	CYS	0	-0.067	-0.028	27.504	0.017	0.017	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.715	-0.819	21.225	0.039	0.039	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.036	-0.023	24.530	0.022	0.022	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.049	0.028	21.103	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.029	-0.021	17.989	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	79	GLY	0	-0.005	-0.009	19.980	0.034	0.034	0.000	0.000	0.000	0.000
81	A	80	ALA	0	0.008	-0.001	16.508	0.014	0.014	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.029	0.028	17.815	0.053	0.053	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.033	0.013	13.523	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	83	PRO	0	-0.017	-0.032	16.242	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	84	SER	0	0.009	-0.043	17.249	0.021	0.021	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.036	0.023	18.462	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	86	PRO	0	-0.008	-0.008	14.177	0.011	0.011	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.017	0.024	16.319	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.781	0.870	18.810	-0.148	-0.148	0.000	0.000	0.000	0.000
90	A	89	ILE	0	-0.019	0.006	17.037	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	90	CYS	0	-0.042	-0.006	17.007	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	91	PHE	0	-0.028	-0.013	19.638	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	92	PRO	0	0.066	0.029	23.224	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	93	HIS	0	-0.011	0.004	25.329	0.022	0.022	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.033	0.005	23.391	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	95	HIS	0	-0.027	-0.003	27.354	0.023	0.023	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.010	-0.010	23.813	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.018	-0.005	27.243	0.022	0.022	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.018	0.021	22.151	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.034	-0.015	26.142	0.005	0.005	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.714	-0.841	24.232	0.144	0.144	0.000	0.000	0.000	0.000
102	A	101	SER	0	0.014	0.004	26.898	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.070	-0.035	24.826	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	103	ASN	0	0.083	0.033	27.157	0.020	0.020	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.958	0.992	26.393	-0.226	-0.226	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.849	0.913	21.477	-0.157	-0.157	0.000	0.000	0.000	0.000
107	A	106	ILE	0	0.009	0.015	24.277	0.016	0.016	0.000	0.000	0.000	0.000
108	A	107	THR	0	-0.027	-0.019	26.896	0.007	0.007	0.000	0.000	0.000	0.000
109	A	108	PHE	0	0.032	0.016	18.124	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.009	-0.006	21.180	0.014	0.014	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.880	-0.934	23.945	0.208	0.208	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.855	0.921	25.403	-0.258	-0.258	0.000	0.000	0.000	0.000
113	A	112	LEU	0	0.006	0.017	18.837	0.017	0.017	0.000	0.000	0.000	0.000
114	A	113	SER	0	0.000	-0.022	22.856	0.013	0.013	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.947	-0.969	24.841	0.263	0.263	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.019	-0.011	23.501	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.033	-0.011	19.050	0.008	0.008	0.000	0.000	0.000	0.000
118	A	117	GLN	0	-0.010	0.014	23.116	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.042	-0.020	21.680	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.841	-0.921	26.299	0.150	0.150	0.000	0.000	0.000	0.000
121	A	120	ASN	0	-0.055	-0.028	28.707	0.002	0.002	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.026	0.027	25.470	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.028	-0.021	28.384	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.036	0.018	24.739	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	124	CYS	0	-0.015	-0.004	29.133	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	125	HIS	0	-0.018	-0.009	30.002	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.744	-0.877	30.758	0.037	0.037	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.787	0.880	30.738	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.088	0.047	29.371	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	129	GLU	-1	-0.775	-0.882	31.525	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.057	-0.032	34.643	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	131	PHE	0	0.072	0.026	31.791	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.029	0.018	34.516	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.098	-0.071	35.473	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.827	0.913	36.364	-0.044	-0.044	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.959	0.966	39.041	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.917	-0.957	39.506	0.023	0.023	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.012	0.013	34.679	0.002	0.002	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.759	0.887	35.442	0.023	0.023	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.844	-0.906	35.940	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.016	-0.016	35.263	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	TYR	0	0.044	0.037	30.415	0.007	0.007	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.778	-0.868	30.301	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	143	ILE	0	0.003	0.003	25.097	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	144	VAL	0	-0.043	-0.011	26.954	0.019	0.019	0.000	0.000	0.000	0.000
146	A	145	THR	0	-0.012	-0.037	21.443	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.038	0.009	21.505	0.024	0.024	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.805	0.891	10.937	-0.057	-0.057	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.019	0.013	18.119	0.044	0.044	0.000	0.000	0.000	0.000
150	A	149	VAL	0	0.059	0.023	18.667	-0.044	-0.044	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.032	-0.016	19.948	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	151	ARG	1	0.928	0.974	23.693	0.101	0.101	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.079	0.064	25.119	0.020	0.020	0.000	0.000	0.000	0.000
154	A	153	SER	0	-0.041	-0.032	26.597	0.023	0.023	0.000	0.000	0.000	0.000
155	A	154	VAL	0	-0.067	-0.033	28.392	0.015	0.015	0.000	0.000	0.000	0.000
156	A	155	LEU	0	0.008	-0.007	22.860	0.015	0.015	0.000	0.000	0.000	0.000
157	A	156	SER	0	0.062	0.011	27.269	0.008	0.008	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.751	-0.865	29.624	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.069	-0.045	27.748	0.011	0.011	0.000	0.000	0.000	0.000
160	A	159	CYS	0	0.018	0.035	26.802	0.014	0.014	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.049	0.020	29.422	0.006	0.006	0.000	0.000	0.000	0.000
162	A	161	PRO	0	-0.050	-0.015	32.075	0.003	0.003	0.000	0.000	0.000	0.000
163	A	162	LEU	0	0.047	0.028	30.247	0.006	0.006	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.009	0.020	30.046	0.006	0.006	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.903	0.962	32.735	0.038	0.038	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.900	0.934	35.122	0.054	0.054	0.000	0.000	0.000	0.000
167	A	166	ASN	0	-0.022	-0.025	36.052	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.040	0.040	32.613	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.027	-0.017	26.873	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	169	PHE	0	-0.017	-0.016	25.230	0.015	0.015	0.000	0.000	0.000	0.000
171	A	170	VAL	0	0.009	-0.002	21.315	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	171	ALA	0	-0.020	-0.006	21.694	0.027	0.027	0.000	0.000	0.000	0.000
173	A	172	LEU	0	0.023	0.020	15.195	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.817	0.884	17.374	0.309	0.309	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.061	0.037	15.047	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	175	ALA	0	0.033	-0.001	15.992	-0.049	-0.049	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.032	0.008	19.214	0.018	0.018	0.000	0.000	0.000	0.000
178	A	177	ALA	0	0.031	0.004	22.047	0.025	0.025	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.942	-0.954	24.808	-0.272	-0.272	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.796	-0.900	27.136	-0.274	-0.274	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.798	-0.922	26.642	-0.158	-0.158	0.000	0.000	0.000	0.000
182	A	181	LEU	0	0.023	0.023	25.962	0.019	0.019	0.000	0.000	0.000	0.000
183	A	182	ASN	0	-0.038	-0.016	28.027	0.019	0.019	0.000	0.000	0.000	0.000
184	A	183	ALA	0	0.027	0.010	31.333	0.016	0.016	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.011	-0.006	29.307	0.016	0.016	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.978	0.990	29.654	0.274	0.274	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.865	0.934	32.210	0.137	0.137	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.005	0.009	32.200	0.012	0.012	0.000	0.000	0.000	0.000
189	A	188	ILE	0	0.016	0.005	28.607	0.014	0.014	0.000	0.000	0.000	0.000
190	A	189	THR	0	0.033	0.020	33.072	0.010	0.010	0.000	0.000	0.000	0.000
191	A	190	THR	0	-0.091	-0.051	36.523	0.012	0.012	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.074	-0.041	33.113	0.012	0.012	0.000	0.000	0.000	0.000
193	A	192	GLY	0	-0.047	-0.027	36.628	0.009	0.009	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.015	0.012	33.106	0.004	0.004	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.914	-0.973	33.247	-0.146	-0.146	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.049	-0.037	26.792	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.802	-0.864	28.788	-0.181	-0.181	0.000	0.000	0.000	0.000
198	A	197	ASN	0	-0.004	-0.007	25.096	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	198	ILE	0	-0.023	-0.026	22.146	0.023	0.023	0.000	0.000	0.000	0.000
200	A	199	HIS	0	0.035	0.031	19.883	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	200	SER	0	-0.005	-0.020	18.633	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	201	PHE	0	-0.036	-0.023	12.440	0.017	0.017	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.854	0.907	11.302	1.710	1.710	0.000	0.000	0.000	0.000
204	A	203	LEU	0	-0.032	-0.002	6.393	0.142	0.142	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.068	0.022	7.080	-0.488	-0.488	0.000	0.000	0.000	0.000
206	A	205	ILE	0	-0.020	-0.001	2.264	-3.827	-3.227	2.705	-1.037	-2.268	-0.007
207	A	206	GLU	-1	-0.871	-0.917	4.612	-3.930	-3.736	-0.001	-0.017	-0.176	0.000
208	A	207	GLU	-1	-0.865	-0.930	5.750	-2.315	-2.315	0.000	0.000	0.000	0.000
209	A	208	SER	0	-0.032	-0.025	8.077	0.742	0.742	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.890	-0.929	10.427	-1.246	-1.246	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.773	0.869	8.834	1.254	1.254	0.000	0.000	0.000	0.000
212	A	211	ASN	0	-0.007	-0.006	14.626	0.039	0.039	0.000	0.000	0.000	0.000
213	A	212	ILE	0	-0.010	0.013	15.604	0.060	0.060	0.000	0.000	0.000	0.000
214	A	213	MET	0	-0.038	-0.009	19.494	0.003	0.003	0.000	0.000	0.000	0.000
215	A	214	VAL	0	0.033	0.016	23.230	0.024	0.024	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.018	-0.012	25.638	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.879	0.919	29.113	0.156	0.156	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.729	0.856	32.254	0.064	0.064	0.000	0.000	0.000	0.000
219	A	218	ILE	0	0.036	0.025	34.586	0.012	0.012	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.811	0.916	37.747	0.101	0.101	0.000	0.000	0.000	0.000
221	A	220	ASN	0	0.000	-0.015	38.414	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	221	THR	0	0.008	-0.007	36.480	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	222	PRO	0	-0.040	-0.017	38.976	0.009	0.009	0.000	0.000	0.000	0.000
224	A	223	LYS	1	1.016	0.990	40.863	0.026	0.026	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.878	0.957	41.671	0.062	0.062	0.000	0.000	0.000	0.000
226	A	225	TYR	0	0.032	0.040	37.120	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	PRO	0	0.055	0.049	34.734	0.000	0.000	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.738	0.823	36.064	0.067	0.067	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.987	0.980	37.216	0.005	0.005	0.000	0.000	0.000	0.000
230	A	229	PRO	0	0.060	0.017	35.238	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	230	GLY	0	0.022	0.021	33.498	0.002	0.002	0.000	0.000	0.000	0.000
232	A	231	THR	0	-0.072	-0.051	34.574	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	232	PRO	0	0.027	0.023	32.454	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	233	ASN	0	0.003	-0.003	29.162	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	234	LYS	1	0.904	0.955	32.234	0.017	0.017	0.000	0.000	0.000	0.000
236	A	235	SER	0	-0.011	0.003	35.433	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	236	PRO	0	0.039	0.033	32.451	0.005	0.005	0.000	0.000	0.000	0.000
238	A	237	ILE	0	-0.030	-0.014	34.688	0.002	0.002	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.790	-0.865	33.686	-0.119	-0.119	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:ASN)