FMO DATABASE

FMODB ID: 94942

Calculation Name: 4NS4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NS4

Chain ID: A

ChEMBL ID:

UniProt ID: Q1QEU6

Base Structure: X-ray

Registration Date: 2023-09-19

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3838498.396544
FMO2-HF: Nuclear repulsion	3733982.744329
FMO2-HF: Total energy	-104515.652215
FMO2-MP2: Total energy	-104824.293211

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:3:ASN)

Summations of interaction energy for fragment #1(A:3: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.
-10.134	-7.587	-0.008	-1.144	-1.395	0.004

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.014

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	THR	0	0.042	0.021	3.878	0.675	2.449	-0.021	-0.889	-0.864	0.002
4	A	6	GLN	0	0.102	0.055	6.886	0.256	0.256	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.944	0.979	3.834	-4.629	-4.111	0.014	-0.230	-0.302	0.002
6	A	8	ILE	0	-0.015	-0.013	4.227	-0.821	-0.566	-0.001	-0.025	-0.229	0.000
7	A	9	ILE	0	0.029	0.016	6.849	-0.582	-0.582	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.026	0.007	9.935	-0.347	-0.347	0.000	0.000	0.000	0.000
9	A	11	TYR	0	-0.033	-0.011	8.385	-0.265	-0.265	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.768	-0.866	10.257	1.338	1.338	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.829	0.892	12.547	-1.422	-1.422	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.030	0.011	13.289	-0.094	-0.094	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.890	0.961	12.790	-1.439	-1.439	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.078	-0.047	15.417	-0.063	-0.063	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.872	-0.925	18.317	0.649	0.649	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.061	-0.020	18.133	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.002	-0.003	17.927	0.107	0.107	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.067	-0.041	17.824	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	21	GLN	0	-0.034	-0.014	19.951	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.010	-0.021	23.215	0.004	0.004	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.032	0.018	25.697	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.042	-0.027	29.506	0.006	0.006	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.025	-0.001	32.202	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.005	-0.033	34.879	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.071	-0.052	35.692	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.025	0.017	35.208	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.821	-0.879	32.000	0.232	0.232	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.869	0.935	27.351	-0.237	-0.237	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.011	0.015	27.652	0.010	0.010	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.009	-0.001	21.046	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.002	0.000	23.783	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.005	0.007	20.313	0.031	0.031	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.780	-0.872	22.195	0.377	0.377	0.000	0.000	0.000	0.000
34	A	36	ASN	0	0.030	0.005	22.735	0.022	0.022	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.026	0.027	24.128	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.009	0.011	26.936	-0.048	-0.048	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.029	-0.043	29.081	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.017	0.006	32.210	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.016	0.023	32.921	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.838	-0.900	33.845	0.262	0.262	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.002	0.005	32.392	0.023	0.023	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.022	-0.017	29.583	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.005	0.011	29.642	0.030	0.030	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.022	-0.009	25.912	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.025	0.003	27.314	0.025	0.025	0.000	0.000	0.000	0.000
46	A	48	HIS	0	-0.015	0.001	24.736	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.085	0.039	26.487	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.004	-0.020	27.028	0.017	0.017	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.022	-0.006	25.775	0.011	0.011	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.038	-0.003	22.609	0.044	0.044	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.038	-0.032	17.781	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.850	0.889	18.555	-0.806	-0.806	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.777	-0.858	16.412	1.173	1.173	0.000	0.000	0.000	0.000
54	A	56	ASN	0	-0.087	-0.039	18.545	0.010	0.010	0.000	0.000	0.000	0.000
55	A	57	PHE	0	0.066	0.021	21.029	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.010	-0.011	15.365	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.806	0.893	13.300	-1.526	-1.526	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.000	0.011	18.880	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.040	0.018	20.894	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.791	0.861	15.263	-1.252	-1.252	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.053	-0.016	21.578	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.015	0.005	25.010	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.745	-0.862	25.724	0.441	0.441	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.059	-0.029	27.021	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	67	TYR	0	0.044	0.015	29.450	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.009	0.016	28.785	0.053	0.053	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.026	-0.010	24.486	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.005	-0.003	26.786	0.011	0.011	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.012	0.007	22.450	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.007	-0.004	23.961	0.040	0.040	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.748	-0.843	21.426	0.706	0.706	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.013	-0.001	24.678	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.022	0.010	27.388	0.010	0.010	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.019	0.006	28.814	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	77	PHE	0	-0.025	-0.018	24.773	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.055	0.022	20.924	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.867	-0.918	18.481	0.770	0.770	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.047	-0.024	21.384	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.039	-0.034	25.263	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.793	0.896	23.580	-0.409	-0.409	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.063	0.040	29.624	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	84	MET	0	-0.022	-0.008	33.404	0.006	0.006	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.009	-0.001	34.459	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.010	0.013	35.534	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.788	-0.878	37.580	0.194	0.194	0.000	0.000	0.000	0.000
86	A	88	TYR	0	-0.027	-0.058	32.027	0.019	0.019	0.000	0.000	0.000	0.000
87	A	89	HIS	1	0.810	0.886	35.530	-0.173	-0.173	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.022	-0.049	36.556	0.003	0.003	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.759	-0.858	37.624	0.198	0.198	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.007	0.025	38.135	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	GLN	0	-0.023	-0.024	31.547	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.040	0.013	35.018	0.009	0.009	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.046	-0.037	36.805	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.849	0.914	34.036	-0.237	-0.237	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.023	-0.008	30.719	0.009	0.009	0.000	0.000	0.000	0.000
96	A	98	HIS	1	0.856	0.926	34.109	-0.205	-0.205	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.804	-0.885	35.674	0.211	0.211	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.006	0.002	29.064	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.041	0.010	32.539	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.017	-0.006	34.780	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.028	-0.012	34.599	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.794	0.875	28.166	-0.369	-0.369	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.001	0.014	34.073	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.025	-0.026	32.026	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.042	-0.016	36.460	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	SER	0	0.036	0.009	38.384	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.040	-0.042	39.741	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.029	0.009	33.486	0.011	0.011	0.000	0.000	0.000	0.000
109	A	111	HIS	0	0.008	0.036	34.712	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.005	-0.014	33.738	0.019	0.019	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.060	0.020	32.424	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.016	0.008	29.812	0.022	0.022	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.019	-0.011	27.901	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.020	0.002	30.010	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	MET	0	-0.010	-0.002	29.441	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.066	0.027	30.565	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.013	0.031	31.541	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.055	0.020	34.269	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.027	-0.022	32.118	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.023	-0.016	33.544	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.001	0.006	36.001	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.014	-0.001	38.695	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.002	-0.014	36.739	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.005	-0.011	39.275	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.005	-0.005	41.340	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.806	0.898	41.888	-0.197	-0.197	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.012	-0.014	39.746	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	130	PRO	0	0.022	0.020	43.238	0.005	0.005	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.898	0.955	45.204	-0.155	-0.155	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.890	-0.919	41.643	0.196	0.196	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.004	-0.004	38.982	0.009	0.009	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.826	0.933	39.906	-0.207	-0.207	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.039	-0.040	37.884	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.005	-0.004	36.830	0.012	0.012	0.000	0.000	0.000	0.000
135	A	137	TRP	0	-0.037	-0.013	28.729	0.007	0.007	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.030	-0.016	34.104	0.015	0.015	0.000	0.000	0.000	0.000
137	A	139	ILE	0	0.015	0.015	29.262	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.734	-0.901	31.570	0.373	0.373	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.047	-0.022	33.580	0.009	0.009	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.030	-0.020	34.995	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.034	0.016	36.632	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	PHE	0	0.022	0.008	39.787	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	145	TRP	0	-0.023	-0.008	37.775	0.012	0.012	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.018	-0.014	42.420	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	162	PRO	0	0.010	-0.007	34.244	0.006	0.006	0.000	0.000	0.000	0.000
146	A	163	LEU	0	0.018	0.003	30.778	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	164	LEU	0	0.043	0.039	29.195	0.021	0.021	0.000	0.000	0.000	0.000
148	A	165	VAL	0	-0.003	0.007	28.129	0.028	0.028	0.000	0.000	0.000	0.000
149	A	166	ASP	-1	-0.760	-0.873	23.576	0.392	0.392	0.000	0.000	0.000	0.000
150	A	167	LYS	1	0.776	0.875	25.549	-0.270	-0.270	0.000	0.000	0.000	0.000
151	A	168	LYS	1	0.854	0.900	21.295	-0.208	-0.208	0.000	0.000	0.000	0.000
152	A	169	GLU	-1	-0.765	-0.879	18.136	0.257	0.257	0.000	0.000	0.000	0.000
153	A	170	ASP	-1	-0.856	-0.924	20.687	0.284	0.284	0.000	0.000	0.000	0.000
154	A	171	PHE	0	0.017	0.003	22.466	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	172	TYR	0	-0.026	-0.022	17.511	0.007	0.007	0.000	0.000	0.000	0.000
156	A	173	ALA	0	0.023	0.033	21.953	0.041	0.041	0.000	0.000	0.000	0.000
157	A	174	MET	0	-0.018	-0.005	21.762	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	175	TYR	0	0.014	-0.020	17.803	0.083	0.083	0.000	0.000	0.000	0.000
159	A	176	ASP	-1	-0.875	-0.931	23.304	0.435	0.435	0.000	0.000	0.000	0.000
160	A	177	PHE	0	-0.020	0.009	25.807	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	178	VAL	0	-0.001	-0.009	25.491	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	179	MET	0	-0.068	-0.022	21.082	0.026	0.026	0.000	0.000	0.000	0.000
163	A	180	SER	0	-0.034	-0.039	26.101	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	181	LYS	1	0.839	0.923	24.567	-0.424	-0.424	0.000	0.000	0.000	0.000
165	A	182	PRO	0	0.025	0.016	20.384	0.050	0.050	0.000	0.000	0.000	0.000
166	A	183	PRO	0	-0.002	0.012	17.872	0.026	0.026	0.000	0.000	0.000	0.000
167	A	184	TYR	0	-0.005	-0.015	9.262	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	185	ILE	0	0.011	-0.008	12.279	0.136	0.136	0.000	0.000	0.000	0.000
169	A	186	PRO	0	0.020	0.013	7.724	-0.237	-0.237	0.000	0.000	0.000	0.000
170	A	187	LYS	1	1.024	1.007	9.846	-0.627	-0.627	0.000	0.000	0.000	0.000
171	A	188	SER	0	0.022	0.011	6.224	-0.342	-0.342	0.000	0.000	0.000	0.000
172	A	189	VAL	0	0.043	0.010	8.122	-0.158	-0.158	0.000	0.000	0.000	0.000
173	A	190	LYS	1	0.893	0.964	10.567	-1.306	-1.306	0.000	0.000	0.000	0.000
174	A	191	ALA	0	0.027	0.010	12.445	-0.165	-0.165	0.000	0.000	0.000	0.000
175	A	192	VAL	0	-0.010	0.003	11.117	-0.135	-0.135	0.000	0.000	0.000	0.000
176	A	193	PHE	0	0.054	0.018	13.970	-0.087	-0.087	0.000	0.000	0.000	0.000
177	A	194	ALA	0	-0.014	0.006	16.554	-0.107	-0.107	0.000	0.000	0.000	0.000
178	A	195	GLN	0	-0.022	-0.028	16.767	-0.117	-0.117	0.000	0.000	0.000	0.000
179	A	196	GLU	-1	-0.867	-0.930	16.627	0.820	0.820	0.000	0.000	0.000	0.000
180	A	197	ARG	1	0.795	0.868	20.071	-0.512	-0.512	0.000	0.000	0.000	0.000
181	A	198	ILE	0	-0.063	-0.032	20.305	-0.062	-0.062	0.000	0.000	0.000	0.000
182	A	199	ALA	0	0.008	0.012	22.254	-0.054	-0.054	0.000	0.000	0.000	0.000
183	A	200	ASN	0	0.020	0.001	23.984	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	201	LYS	1	0.868	0.949	25.547	-0.255	-0.255	0.000	0.000	0.000	0.000
185	A	202	ALA	0	0.002	0.015	28.201	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	203	LEU	0	0.054	0.033	29.206	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	204	GLU	-1	-0.792	-0.886	26.258	0.380	0.380	0.000	0.000	0.000	0.000
188	A	205	SER	0	-0.047	-0.045	30.368	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	206	LYS	1	0.838	0.924	33.435	-0.192	-0.192	0.000	0.000	0.000	0.000
190	A	207	ILE	0	0.026	0.016	30.397	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	208	LEU	0	0.000	-0.009	32.620	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	209	ALA	0	-0.011	-0.006	34.690	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	210	GLN	0	0.018	0.014	37.063	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	211	ILE	0	-0.006	-0.018	33.164	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	212	VAL	0	-0.032	-0.010	37.441	0.001	0.001	0.000	0.000	0.000	0.000
196	A	213	GLU	-1	-0.815	-0.886	39.199	0.161	0.161	0.000	0.000	0.000	0.000
197	A	214	ASP	-1	-0.829	-0.861	39.154	0.210	0.210	0.000	0.000	0.000	0.000
198	A	215	ASN	0	-0.063	-0.040	40.769	0.008	0.008	0.000	0.000	0.000	0.000
199	A	216	VAL	0	0.000	-0.002	40.426	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	217	GLU	-1	-0.764	-0.861	43.202	0.172	0.172	0.000	0.000	0.000	0.000
201	A	218	GLN	0	0.017	0.005	45.974	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	219	ARG	1	0.776	0.852	41.272	-0.199	-0.199	0.000	0.000	0.000	0.000
203	A	220	ALA	0	0.028	0.004	43.902	0.000	0.000	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.930	0.964	45.192	-0.141	-0.141	0.000	0.000	0.000	0.000
205	A	222	VAL	0	0.013	0.018	46.656	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	223	ILE	0	-0.003	-0.005	41.891	0.000	0.000	0.000	0.000	0.000	0.000
207	A	224	THR	0	-0.023	-0.023	45.907	0.003	0.003	0.000	0.000	0.000	0.000
208	A	225	GLU	-1	-0.906	-0.933	49.136	0.140	0.140	0.000	0.000	0.000	0.000
209	A	226	TYR	0	-0.057	-0.056	47.693	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	227	ASN	0	-0.046	-0.027	48.194	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	228	ILE	0	0.019	0.031	42.078	0.003	0.003	0.000	0.000	0.000	0.000
212	A	229	PRO	0	0.046	0.042	41.986	0.005	0.005	0.000	0.000	0.000	0.000
213	A	230	THR	0	0.029	0.001	39.940	0.014	0.014	0.000	0.000	0.000	0.000
214	A	231	LEU	0	-0.019	0.007	35.107	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	232	VAL	0	-0.005	-0.011	36.979	0.015	0.015	0.000	0.000	0.000	0.000
216	A	233	VAL	0	0.003	-0.006	32.320	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	234	TRP	0	0.015	-0.003	34.065	0.002	0.002	0.000	0.000	0.000	0.000
218	A	235	GLY	0	0.009	0.007	32.186	0.000	0.000	0.000	0.000	0.000	0.000
219	A	236	GLU	-1	-0.853	-0.934	33.040	0.241	0.241	0.000	0.000	0.000	0.000
220	A	237	GLU	-1	-0.849	-0.910	31.586	0.263	0.263	0.000	0.000	0.000	0.000
221	A	238	ASP	-1	-0.766	-0.870	32.331	0.336	0.336	0.000	0.000	0.000	0.000
222	A	239	LYS	1	0.815	0.899	28.816	-0.378	-0.378	0.000	0.000	0.000	0.000
223	A	240	VAL	0	-0.085	-0.036	30.173	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	241	ILE	0	-0.051	-0.032	33.598	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	242	LYS	1	0.911	0.960	36.389	-0.178	-0.178	0.000	0.000	0.000	0.000
226	A	243	PRO	0	0.085	0.053	37.176	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	244	GLU	-1	-0.797	-0.888	38.849	0.195	0.195	0.000	0.000	0.000	0.000
228	A	245	THR	0	-0.016	-0.005	39.909	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	246	VAL	0	-0.003	0.001	39.380	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	247	THR	0	-0.048	-0.031	41.945	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	248	LEU	0	0.036	0.026	44.739	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	249	ILE	0	-0.029	-0.013	39.788	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	250	LYS	1	0.817	0.894	44.101	-0.185	-0.185	0.000	0.000	0.000	0.000
234	A	251	GLU	-1	-0.967	-0.973	46.149	0.142	0.142	0.000	0.000	0.000	0.000
235	A	252	ILE	0	-0.041	-0.022	46.171	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	253	ILE	0	-0.029	-0.004	43.327	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	254	PRO	0	0.062	0.034	46.619	0.007	0.007	0.000	0.000	0.000	0.000
238	A	255	GLN	0	-0.071	-0.041	45.024	0.006	0.006	0.000	0.000	0.000	0.000
239	A	256	SER	0	-0.016	0.000	42.625	0.007	0.007	0.000	0.000	0.000	0.000
240	A	257	GLN	0	0.015	0.016	39.438	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	258	VAL	0	-0.019	-0.024	40.206	0.008	0.008	0.000	0.000	0.000	0.000
242	A	259	ILE	0	-0.028	-0.001	35.771	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	260	THR	0	-0.056	-0.040	36.549	0.004	0.004	0.000	0.000	0.000	0.000
244	A	261	MET	0	0.001	0.003	31.170	0.013	0.013	0.000	0.000	0.000	0.000
245	A	262	PRO	0	0.051	0.034	33.659	0.011	0.011	0.000	0.000	0.000	0.000
246	A	263	LYS	1	0.782	0.867	31.592	-0.245	-0.245	0.000	0.000	0.000	0.000
247	A	264	ILE	0	-0.024	0.006	27.666	0.033	0.033	0.000	0.000	0.000	0.000
248	A	265	GLY	0	0.016	0.012	28.479	-0.030	-0.030	0.000	0.000	0.000	0.000
249	A	266	HIS	1	0.823	0.896	28.805	-0.359	-0.359	0.000	0.000	0.000	0.000
250	A	267	VAL	0	0.017	0.003	24.146	0.003	0.003	0.000	0.000	0.000	0.000
251	A	268	PRO	0	0.112	0.058	25.661	0.058	0.058	0.000	0.000	0.000	0.000
252	A	269	MET	0	-0.044	-0.007	24.250	0.009	0.009	0.000	0.000	0.000	0.000
253	A	270	ILE	0	-0.054	-0.031	20.101	0.069	0.069	0.000	0.000	0.000	0.000
254	A	271	GLU	-1	-0.717	-0.868	21.900	0.534	0.534	0.000	0.000	0.000	0.000
255	A	272	ALA	0	-0.001	-0.001	24.365	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	273	VAL	0	-0.048	-0.004	21.103	-0.025	-0.025	0.000	0.000	0.000	0.000
257	A	274	LYS	1	0.866	0.914	24.548	-0.459	-0.459	0.000	0.000	0.000	0.000
258	A	301	ASP	-1	-0.819	-0.891	26.387	0.407	0.407	0.000	0.000	0.000	0.000
259	A	302	THR	0	0.047	0.015	27.622	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	303	ALA	0	0.001	-0.001	26.703	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	304	ASN	0	-0.026	-0.022	28.839	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	305	ASP	-1	-0.850	-0.923	31.567	0.306	0.306	0.000	0.000	0.000	0.000
263	A	306	TYR	0	-0.004	0.008	31.528	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	307	LYS	1	0.815	0.885	28.154	-0.450	-0.450	0.000	0.000	0.000	0.000
265	A	308	ALA	0	-0.004	0.000	33.796	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	309	PHE	0	-0.024	-0.013	36.590	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	310	ARG	1	0.828	0.893	33.544	-0.318	-0.318	0.000	0.000	0.000	0.000
268	A	311	GLU	-1	-0.814	-0.881	37.206	0.243	0.243	0.000	0.000	0.000	0.000
269	A	312	GLY	0	-0.012	0.001	39.669	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	313	LEU	0	-0.081	-0.031	39.864	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	314	LYS	1	0.756	0.865	38.752	-0.253	-0.253	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)