FMO DATABASE

FMODB ID: LZ4Z9

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	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	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3830169.015062
FMO2-HF: Nuclear repulsion	3725654.398374
FMO2-HF: Total energy	-104514.616687
FMO2-MP2: Total energy	-104823.220721

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.
-9.749	-7.565	-0.014	-0.934	-1.235	0.003

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 : -0.008 / q_NPA : -0.013

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	0.041	0.024	3.909	0.717	2.356	-0.017	-0.794	-0.828	0.002
4	A	6	GLN	0	0.089	0.049	6.874	0.160	0.160	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.957	0.976	4.069	-4.204	-3.869	0.004	-0.126	-0.213	0.001
6	A	8	ILE	0	-0.021	-0.017	4.347	-0.657	-0.447	-0.001	-0.014	-0.194	0.000
7	A	9	ILE	0	0.017	0.014	7.019	-0.564	-0.564	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.030	0.011	10.012	-0.340	-0.340	0.000	0.000	0.000	0.000
9	A	11	TYR	0	-0.037	-0.017	8.455	-0.286	-0.286	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.757	-0.855	10.390	1.327	1.327	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.855	0.905	12.823	-1.415	-1.415	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.017	0.005	13.282	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.926	0.981	13.267	-1.340	-1.340	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.126	-0.069	15.744	-0.069	-0.069	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.868	-0.919	18.441	0.628	0.628	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.043	-0.022	18.610	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.053	-0.031	18.433	0.084	0.084	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.063	-0.041	18.458	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	21	GLN	0	-0.025	0.004	20.582	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.017	-0.026	23.825	0.009	0.009	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.029	0.023	26.175	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.058	-0.032	29.845	0.005	0.005	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.002	-0.002	32.354	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.006	-0.029	35.005	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.069	-0.049	35.863	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.016	0.012	35.212	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.884	-0.926	32.200	0.233	0.233	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.858	0.927	27.758	-0.243	-0.243	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.024	0.018	28.050	0.009	0.009	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.004	0.003	21.529	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.011	0.005	24.172	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.009	0.012	20.780	0.021	0.021	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.760	-0.864	22.585	0.359	0.359	0.000	0.000	0.000	0.000
34	A	36	ASN	0	0.048	0.010	22.876	0.027	0.027	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.004	0.020	24.401	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.018	0.004	27.063	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.010	-0.033	29.203	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.030	-0.003	32.293	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.016	0.032	32.972	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.844	-0.912	33.965	0.247	0.247	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.011	0.004	32.834	0.021	0.021	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.043	-0.027	30.158	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.011	0.001	30.132	0.027	0.027	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.020	-0.007	26.213	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.024	0.003	27.702	0.024	0.024	0.000	0.000	0.000	0.000
46	A	48	HIS	0	-0.050	-0.003	25.103	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.101	0.033	26.819	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.036	-0.027	27.102	0.024	0.024	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.001	0.013	25.719	0.009	0.009	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.053	-0.014	22.734	0.047	0.047	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.007	-0.024	18.310	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.887	0.910	18.809	-0.790	-0.790	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.816	-0.876	16.619	1.182	1.182	0.000	0.000	0.000	0.000
54	A	56	ASN	0	-0.101	-0.048	18.827	0.004	0.004	0.000	0.000	0.000	0.000
55	A	57	PHE	0	0.066	0.017	21.325	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.012	0.007	15.865	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.821	0.891	13.376	-1.508	-1.508	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.014	0.013	19.273	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.018	0.023	21.229	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.816	0.875	15.392	-1.209	-1.209	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.048	-0.012	21.851	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.007	0.002	25.173	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.779	-0.888	25.576	0.434	0.434	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.048	-0.023	26.919	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	67	TYR	0	0.010	0.004	29.478	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.007	0.015	29.085	0.047	0.047	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.020	-0.014	25.033	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.015	0.007	26.918	0.016	0.016	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.017	-0.019	22.882	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.015	0.001	24.324	0.039	0.039	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.754	-0.844	21.795	0.705	0.705	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.004	0.008	24.968	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.063	0.032	27.617	0.013	0.013	0.000	0.000	0.000	0.000
74	A	76	GLY	0	-0.022	-0.007	29.023	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	77	PHE	0	-0.023	-0.025	25.218	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.047	0.025	21.373	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.859	-0.917	19.049	0.756	0.756	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.031	-0.021	22.001	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.018	0.003	25.708	0.004	0.004	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.834	0.893	23.375	-0.430	-0.430	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.057	0.041	29.647	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	84	MET	0	0.016	0.004	33.289	0.009	0.009	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.019	-0.005	34.794	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.004	0.017	35.439	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.791	-0.882	37.554	0.201	0.201	0.000	0.000	0.000	0.000
86	A	88	TYR	0	-0.042	-0.074	32.114	0.017	0.017	0.000	0.000	0.000	0.000
87	A	89	HIS	1	0.831	0.898	35.843	-0.181	-0.181	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.008	-0.031	36.912	0.002	0.002	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.762	-0.868	37.994	0.199	0.199	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.004	0.007	38.545	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	GLN	0	-0.026	-0.019	31.691	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.027	0.009	35.211	0.010	0.010	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.064	-0.047	37.183	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.877	0.937	34.192	-0.243	-0.243	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.006	0.007	30.854	0.009	0.009	0.000	0.000	0.000	0.000
96	A	98	HIS	1	0.853	0.920	34.361	-0.206	-0.206	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.842	-0.908	36.257	0.211	0.211	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.022	-0.004	29.534	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.036	0.006	32.845	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.014	-0.027	35.156	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.012	0.007	35.064	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.780	0.874	28.613	-0.355	-0.355	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.006	0.004	34.723	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.038	-0.028	32.389	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.031	-0.006	36.777	0.005	0.005	0.000	0.000	0.000	0.000
106	A	108	SER	0	0.002	0.003	38.898	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.017	-0.030	40.426	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.029	-0.001	34.039	0.011	0.011	0.000	0.000	0.000	0.000
109	A	111	HIS	0	-0.016	0.019	35.064	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.028	0.013	34.032	0.017	0.017	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.031	0.010	32.172	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	114	GLY	0	-0.008	0.011	30.607	0.017	0.017	0.000	0.000	0.000	0.000
113	A	115	ASN	0	0.020	0.001	28.241	0.004	0.004	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.020	0.005	30.305	0.006	0.006	0.000	0.000	0.000	0.000
115	A	117	MET	0	0.018	0.010	29.862	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.060	0.039	30.892	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.001	0.012	31.859	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.052	0.025	34.601	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.044	-0.045	32.540	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.002	-0.013	33.963	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.009	0.006	36.442	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.023	0.002	39.023	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	125	TYR	0	0.026	-0.008	36.871	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.011	-0.009	39.668	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.010	-0.003	41.677	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.805	0.905	42.332	-0.197	-0.197	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.031	-0.031	40.351	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	130	PRO	0	0.031	0.024	43.674	0.004	0.004	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.907	0.960	45.729	-0.152	-0.152	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.819	-0.890	41.806	0.195	0.195	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.023	0.001	39.338	0.010	0.010	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.849	0.935	40.363	-0.204	-0.204	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.028	-0.037	38.116	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	LEU	0	0.004	0.006	37.124	0.011	0.011	0.000	0.000	0.000	0.000
135	A	137	TRP	0	-0.025	-0.004	28.993	0.006	0.006	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.009	-0.016	34.417	0.015	0.015	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.013	0.006	29.599	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.718	-0.893	32.056	0.380	0.380	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.044	-0.027	33.736	0.011	0.011	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.045	-0.024	34.980	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.050	0.020	36.704	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.005	-0.002	39.922	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	145	TRP	0	0.015	-0.001	37.831	0.010	0.010	0.000	0.000	0.000	0.000
144	A	146	SER	0	0.024	0.028	43.180	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	162	PRO	0	0.031	-0.010	34.095	0.006	0.006	0.000	0.000	0.000	0.000
146	A	163	LEU	0	-0.010	0.001	30.871	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	164	LEU	0	0.071	0.049	29.561	0.023	0.023	0.000	0.000	0.000	0.000
148	A	165	VAL	0	-0.054	-0.024	28.626	0.022	0.022	0.000	0.000	0.000	0.000
149	A	166	ASP	-1	-0.838	-0.925	23.866	0.445	0.445	0.000	0.000	0.000	0.000
150	A	167	LYS	1	0.867	0.941	26.508	-0.248	-0.248	0.000	0.000	0.000	0.000
151	A	168	LYS	1	0.836	0.891	21.566	-0.257	-0.257	0.000	0.000	0.000	0.000
152	A	169	GLU	-1	-0.758	-0.883	18.525	0.313	0.313	0.000	0.000	0.000	0.000
153	A	170	ASP	-1	-0.873	-0.926	20.468	0.366	0.366	0.000	0.000	0.000	0.000
154	A	171	PHE	0	0.037	0.012	22.373	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	172	TYR	0	-0.051	-0.032	17.808	0.006	0.006	0.000	0.000	0.000	0.000
156	A	173	ALA	0	0.031	0.020	22.135	0.008	0.008	0.000	0.000	0.000	0.000
157	A	174	MET	0	0.035	0.026	22.018	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	175	TYR	0	-0.024	-0.041	17.970	0.073	0.073	0.000	0.000	0.000	0.000
159	A	176	ASP	-1	-0.865	-0.916	23.409	0.460	0.460	0.000	0.000	0.000	0.000
160	A	177	PHE	0	-0.013	0.005	25.820	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	178	VAL	0	-0.036	-0.029	25.615	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	179	MET	0	-0.051	-0.012	20.895	0.033	0.033	0.000	0.000	0.000	0.000
163	A	180	SER	0	-0.015	-0.016	26.222	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	181	LYS	1	0.885	0.950	24.723	-0.422	-0.422	0.000	0.000	0.000	0.000
165	A	182	PRO	0	-0.003	0.002	20.146	0.048	0.048	0.000	0.000	0.000	0.000
166	A	183	PRO	0	0.028	0.026	17.856	0.021	0.021	0.000	0.000	0.000	0.000
167	A	184	TYR	0	0.004	-0.015	9.484	0.008	0.008	0.000	0.000	0.000	0.000
168	A	185	ILE	0	-0.025	-0.018	12.494	0.141	0.141	0.000	0.000	0.000	0.000
169	A	186	PRO	0	0.029	0.019	7.698	-0.148	-0.148	0.000	0.000	0.000	0.000
170	A	187	LYS	1	1.034	0.998	9.831	-0.771	-0.771	0.000	0.000	0.000	0.000
171	A	188	SER	0	0.012	0.002	6.039	-0.457	-0.457	0.000	0.000	0.000	0.000
172	A	189	VAL	0	0.038	0.014	8.525	-0.220	-0.220	0.000	0.000	0.000	0.000
173	A	190	LYS	1	0.936	0.984	10.820	-1.371	-1.371	0.000	0.000	0.000	0.000
174	A	191	ALA	0	-0.012	-0.002	12.139	-0.178	-0.178	0.000	0.000	0.000	0.000
175	A	192	VAL	0	0.000	0.006	11.248	-0.144	-0.144	0.000	0.000	0.000	0.000
176	A	193	PHE	0	0.039	0.008	14.059	-0.085	-0.085	0.000	0.000	0.000	0.000
177	A	194	ALA	0	0.000	0.012	16.655	-0.111	-0.111	0.000	0.000	0.000	0.000
178	A	195	GLN	0	-0.027	-0.034	16.749	-0.124	-0.124	0.000	0.000	0.000	0.000
179	A	196	GLU	-1	-0.904	-0.935	16.799	0.813	0.813	0.000	0.000	0.000	0.000
180	A	197	ARG	1	0.800	0.860	20.165	-0.533	-0.533	0.000	0.000	0.000	0.000
181	A	198	ILE	0	-0.064	-0.025	20.516	-0.067	-0.067	0.000	0.000	0.000	0.000
182	A	199	ALA	0	-0.022	-0.018	21.977	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	200	ASN	0	0.015	0.013	23.859	-0.059	-0.059	0.000	0.000	0.000	0.000
184	A	201	LYS	1	0.934	0.983	25.934	-0.276	-0.276	0.000	0.000	0.000	0.000
185	A	202	ALA	0	-0.038	-0.016	28.279	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	203	LEU	0	0.045	0.014	29.494	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	204	GLU	-1	-0.765	-0.847	26.132	0.409	0.409	0.000	0.000	0.000	0.000
188	A	205	SER	0	-0.085	-0.051	30.553	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	206	LYS	1	0.882	0.941	33.623	-0.202	-0.202	0.000	0.000	0.000	0.000
190	A	207	ILE	0	0.028	0.021	30.675	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	208	LEU	0	-0.016	-0.010	32.428	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	209	ALA	0	-0.004	-0.003	34.759	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	210	GLN	0	0.018	0.009	37.265	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	211	ILE	0	0.009	-0.008	33.319	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	212	VAL	0	-0.066	-0.027	37.740	0.001	0.001	0.000	0.000	0.000	0.000
196	A	213	GLU	-1	-0.850	-0.896	39.101	0.167	0.167	0.000	0.000	0.000	0.000
197	A	214	ASP	-1	-0.841	-0.877	39.414	0.211	0.211	0.000	0.000	0.000	0.000
198	A	215	ASN	0	-0.078	-0.047	40.898	0.006	0.006	0.000	0.000	0.000	0.000
199	A	216	VAL	0	-0.001	-0.024	40.433	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	217	GLU	-1	-0.756	-0.863	43.364	0.176	0.176	0.000	0.000	0.000	0.000
201	A	218	GLN	0	0.025	0.013	46.113	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	219	ARG	1	0.806	0.875	41.632	-0.201	-0.201	0.000	0.000	0.000	0.000
203	A	220	ALA	0	0.048	0.029	44.160	0.000	0.000	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.923	0.958	45.644	-0.142	-0.142	0.000	0.000	0.000	0.000
205	A	222	VAL	0	0.024	0.029	47.085	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	223	ILE	0	-0.006	-0.002	42.221	0.000	0.000	0.000	0.000	0.000	0.000
207	A	224	THR	0	-0.023	-0.027	46.296	0.002	0.002	0.000	0.000	0.000	0.000
208	A	225	GLU	-1	-0.945	-0.956	49.192	0.140	0.140	0.000	0.000	0.000	0.000
209	A	226	TYR	0	-0.049	-0.045	48.019	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	227	ASN	0	-0.044	-0.022	48.726	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	228	ILE	0	-0.011	-0.004	42.384	0.003	0.003	0.000	0.000	0.000	0.000
212	A	229	PRO	0	0.032	0.025	42.205	0.003	0.003	0.000	0.000	0.000	0.000
213	A	230	THR	0	0.013	-0.010	40.258	0.013	0.013	0.000	0.000	0.000	0.000
214	A	231	LEU	0	-0.018	0.018	35.327	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	232	VAL	0	0.003	-0.019	37.425	0.015	0.015	0.000	0.000	0.000	0.000
216	A	233	VAL	0	-0.006	-0.011	32.758	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	234	TRP	0	0.011	-0.007	34.480	0.001	0.001	0.000	0.000	0.000	0.000
218	A	235	GLY	0	0.012	0.013	32.579	0.000	0.000	0.000	0.000	0.000	0.000
219	A	236	GLU	-1	-0.859	-0.944	33.479	0.243	0.243	0.000	0.000	0.000	0.000
220	A	237	GLU	-1	-0.859	-0.904	32.066	0.267	0.267	0.000	0.000	0.000	0.000
221	A	238	ASP	-1	-0.786	-0.872	32.368	0.351	0.351	0.000	0.000	0.000	0.000
222	A	239	LYS	1	0.870	0.931	29.050	-0.388	-0.388	0.000	0.000	0.000	0.000
223	A	240	VAL	0	-0.101	-0.051	30.206	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	241	ILE	0	-0.029	-0.013	33.552	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	242	LYS	1	0.893	0.951	36.315	-0.183	-0.183	0.000	0.000	0.000	0.000
226	A	243	PRO	0	0.082	0.053	37.385	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	244	GLU	-1	-0.794	-0.895	39.178	0.200	0.200	0.000	0.000	0.000	0.000
228	A	245	THR	0	-0.029	-0.018	40.111	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	246	VAL	0	-0.005	0.002	39.707	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	247	THR	0	-0.045	-0.028	42.246	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	248	LEU	0	0.016	0.018	44.767	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	249	ILE	0	-0.040	-0.018	39.945	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	250	LYS	1	0.845	0.913	44.275	-0.184	-0.184	0.000	0.000	0.000	0.000
234	A	251	GLU	-1	-0.969	-0.979	46.351	0.143	0.143	0.000	0.000	0.000	0.000
235	A	252	ILE	0	-0.053	-0.023	46.198	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	253	ILE	0	-0.021	-0.003	43.353	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	254	PRO	0	0.054	0.041	46.757	0.006	0.006	0.000	0.000	0.000	0.000
238	A	255	GLN	0	-0.047	-0.024	45.647	0.006	0.006	0.000	0.000	0.000	0.000
239	A	256	SER	0	-0.019	-0.008	42.974	0.008	0.008	0.000	0.000	0.000	0.000
240	A	257	GLN	0	0.019	0.022	40.102	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	258	VAL	0	-0.030	-0.024	40.488	0.011	0.011	0.000	0.000	0.000	0.000
242	A	259	ILE	0	-0.017	0.001	36.186	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	260	THR	0	-0.043	-0.031	36.887	0.008	0.008	0.000	0.000	0.000	0.000
244	A	261	MET	0	-0.006	0.001	30.836	0.004	0.004	0.000	0.000	0.000	0.000
245	A	262	PRO	0	0.055	0.029	34.126	0.012	0.012	0.000	0.000	0.000	0.000
246	A	263	LYS	1	0.749	0.841	31.733	-0.253	-0.253	0.000	0.000	0.000	0.000
247	A	264	ILE	0	-0.028	-0.002	28.047	0.033	0.033	0.000	0.000	0.000	0.000
248	A	265	GLY	0	0.011	0.004	28.792	-0.030	-0.030	0.000	0.000	0.000	0.000
249	A	266	HIS	1	0.815	0.888	28.856	-0.380	-0.380	0.000	0.000	0.000	0.000
250	A	267	VAL	0	0.006	-0.002	24.385	0.001	0.001	0.000	0.000	0.000	0.000
251	A	268	PRO	0	0.126	0.062	25.926	0.054	0.054	0.000	0.000	0.000	0.000
252	A	269	MET	0	-0.055	-0.009	24.500	0.009	0.009	0.000	0.000	0.000	0.000
253	A	270	ILE	0	-0.058	-0.033	20.297	0.064	0.064	0.000	0.000	0.000	0.000
254	A	271	GLU	-1	-0.728	-0.864	22.052	0.536	0.536	0.000	0.000	0.000	0.000
255	A	272	ALA	0	-0.036	-0.019	24.424	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	273	VAL	0	-0.006	0.017	21.161	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	274	LYS	1	0.896	0.945	24.632	-0.451	-0.451	0.000	0.000	0.000	0.000
258	A	301	ASP	-1	-0.845	-0.931	26.560	0.388	0.388	0.000	0.000	0.000	0.000
259	A	302	THR	0	0.042	0.024	27.820	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	303	ALA	0	-0.013	-0.007	26.891	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	304	ASN	0	-0.028	-0.025	29.028	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	305	ASP	-1	-0.842	-0.919	31.755	0.303	0.303	0.000	0.000	0.000	0.000
263	A	306	TYR	0	-0.012	-0.008	31.601	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	307	LYS	1	0.833	0.901	28.583	-0.433	-0.433	0.000	0.000	0.000	0.000
265	A	308	ALA	0	0.002	0.009	34.112	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	309	PHE	0	-0.003	-0.004	36.882	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	310	ARG	1	0.830	0.896	34.063	-0.309	-0.309	0.000	0.000	0.000	0.000
268	A	311	GLU	-1	-0.855	-0.910	37.593	0.225	0.225	0.000	0.000	0.000	0.000
269	A	312	GLY	0	-0.005	0.010	39.681	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	313	LEU	0	-0.092	-0.037	40.345	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	314	LYS	1	0.806	0.898	38.893	-0.245	-0.245	0.000	0.000	0.000	0.000

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