FMO DATABASE

FMODB ID: NNKRQ

Calculation Name: 1UKF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UKF

Chain ID: A

ChEMBL ID:

UniProt ID: Q52430

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2014291.748875
FMO2-HF: Nuclear repulsion	1942046.294527
FMO2-HF: Total energy	-72245.454347
FMO2-MP2: Total energy	-72455.07854

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:81:SER)

Summations of interaction energy for fragment #1(A:81:SER)

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.
-50.24	-48.125	25.662	-14.132	-13.647	-0.063

Interaction energy analysis for fragmet #1(A:81:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.035

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	83	SER	0	0.008	-0.011	1.916	-12.901	-11.287	7.844	-4.779	-4.680	-0.009
4	A	84	ASP	-1	-0.861	-0.913	1.892	-29.173	-28.814	12.971	-6.996	-6.334	-0.085
5	A	85	PHE	0	-0.028	-0.015	3.941	1.013	1.584	0.006	-0.173	-0.405	0.001
6	A	86	SER	0	-0.001	0.008	7.206	0.877	0.877	0.000	0.000	0.000	0.000
7	A	87	VAL	0	-0.095	-0.047	9.018	-0.170	-0.170	0.000	0.000	0.000	0.000
8	A	88	ALA	0	0.028	0.021	12.674	0.057	0.057	0.000	0.000	0.000	0.000
9	A	89	SER	0	-0.087	-0.018	10.534	0.108	0.108	0.000	0.000	0.000	0.000
10	A	90	ARG	1	0.815	0.819	12.553	0.368	0.368	0.000	0.000	0.000	0.000
11	A	91	ASP	-1	-0.842	-0.896	15.668	0.063	0.063	0.000	0.000	0.000	0.000
12	A	92	VAL	0	-0.021	-0.008	16.747	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	93	ASN	0	0.017	-0.024	19.496	0.003	0.003	0.000	0.000	0.000	0.000
14	A	94	HIS	0	0.043	0.037	21.242	0.034	0.034	0.000	0.000	0.000	0.000
15	A	95	ASN	0	-0.049	-0.049	22.729	0.016	0.016	0.000	0.000	0.000	0.000
16	A	96	ASN	0	-0.131	-0.061	23.554	0.029	0.029	0.000	0.000	0.000	0.000
17	A	97	ILE	0	0.024	0.017	24.413	0.007	0.007	0.000	0.000	0.000	0.000
18	A	98	CYS	0	-0.022	0.003	21.035	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	99	ALA	0	0.043	0.015	22.762	0.002	0.002	0.000	0.000	0.000	0.000
20	A	100	GLY	0	0.016	0.020	24.785	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	101	LEU	0	0.041	0.016	22.000	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	102	SER	0	-0.015	-0.021	20.771	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	103	THR	0	-0.051	-0.042	22.354	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	104	GLU	-1	-0.779	-0.872	25.692	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	105	TRP	0	-0.004	-0.017	18.078	0.026	0.026	0.000	0.000	0.000	0.000
26	A	106	LEU	0	-0.060	-0.040	22.131	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	107	VAL	0	-0.053	-0.025	24.201	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	108	MET	0	0.000	0.027	24.594	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	109	SER	0	0.020	0.014	21.375	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	110	SER	0	-0.088	-0.058	21.880	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	111	ASP	-1	-0.901	-0.927	24.501	-0.104	-0.104	0.000	0.000	0.000	0.000
32	A	112	GLY	0	0.018	0.021	24.331	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	113	ASP	-1	-0.888	-0.911	20.171	-0.381	-0.381	0.000	0.000	0.000	0.000
34	A	114	ALA	0	0.031	0.001	16.216	0.031	0.031	0.000	0.000	0.000	0.000
35	A	115	GLU	-1	-0.804	-0.905	15.657	-0.606	-0.606	0.000	0.000	0.000	0.000
36	A	116	SER	0	-0.011	-0.028	18.935	0.056	0.056	0.000	0.000	0.000	0.000
37	A	117	ARG	1	0.735	0.827	18.640	0.269	0.269	0.000	0.000	0.000	0.000
38	A	118	MET	0	-0.058	-0.014	16.521	0.061	0.061	0.000	0.000	0.000	0.000
39	A	119	ASP	-1	-0.836	-0.910	19.974	-0.278	-0.278	0.000	0.000	0.000	0.000
40	A	120	HIS	0	-0.088	-0.049	23.023	0.015	0.015	0.000	0.000	0.000	0.000
41	A	121	LEU	0	-0.029	-0.023	20.942	0.027	0.027	0.000	0.000	0.000	0.000
42	A	122	ASP	-1	-0.777	-0.863	21.047	-0.182	-0.182	0.000	0.000	0.000	0.000
43	A	123	TYR	0	-0.088	-0.055	20.345	0.034	0.034	0.000	0.000	0.000	0.000
44	A	124	ASN	0	-0.087	-0.042	25.446	0.004	0.004	0.000	0.000	0.000	0.000
45	A	125	GLY	0	0.027	0.030	26.839	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	126	GLU	-1	-0.865	-0.934	27.786	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	127	GLY	0	0.011	0.005	26.516	0.017	0.017	0.000	0.000	0.000	0.000
48	A	128	GLN	0	-0.038	-0.018	23.642	0.039	0.039	0.000	0.000	0.000	0.000
49	A	129	SER	0	-0.016	-0.026	27.084	0.018	0.018	0.000	0.000	0.000	0.000
50	A	130	ARG	1	0.813	0.905	29.934	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	131	GLY	0	0.026	0.006	27.000	0.014	0.014	0.000	0.000	0.000	0.000
52	A	132	SER	0	-0.008	-0.007	27.966	0.025	0.025	0.000	0.000	0.000	0.000
53	A	133	GLU	-1	-0.856	-0.920	30.078	0.021	0.021	0.000	0.000	0.000	0.000
54	A	134	ARG	1	0.771	0.884	28.869	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	135	HIS	0	0.026	0.015	26.329	0.012	0.012	0.000	0.000	0.000	0.000
56	A	136	GLN	0	-0.030	-0.007	29.901	0.008	0.008	0.000	0.000	0.000	0.000
57	A	137	VAL	0	0.026	0.018	33.331	0.006	0.006	0.000	0.000	0.000	0.000
58	A	138	TYR	0	-0.037	-0.018	26.823	0.010	0.010	0.000	0.000	0.000	0.000
59	A	139	ASN	0	0.016	-0.012	30.967	0.020	0.020	0.000	0.000	0.000	0.000
60	A	140	ASP	-1	-0.830	-0.892	33.197	0.075	0.075	0.000	0.000	0.000	0.000
61	A	141	ALA	0	0.004	0.014	33.914	0.001	0.001	0.000	0.000	0.000	0.000
62	A	142	LEU	0	-0.023	-0.008	30.517	0.004	0.004	0.000	0.000	0.000	0.000
63	A	143	ARG	1	0.804	0.879	34.221	-0.081	-0.081	0.000	0.000	0.000	0.000
64	A	144	ALA	0	-0.009	-0.007	37.352	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	145	ALA	0	0.007	0.014	35.806	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	146	LEU	0	-0.021	-0.026	33.855	0.002	0.002	0.000	0.000	0.000	0.000
67	A	147	SER	0	-0.086	-0.032	38.026	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	148	ASN	0	-0.116	-0.072	40.891	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	149	ASP	-1	-0.938	-0.955	40.490	0.118	0.118	0.000	0.000	0.000	0.000
70	A	150	ASP	-1	-0.808	-0.886	36.403	0.154	0.154	0.000	0.000	0.000	0.000
71	A	151	GLU	-1	-0.897	-0.943	36.754	0.166	0.166	0.000	0.000	0.000	0.000
72	A	152	ALA	0	-0.069	-0.035	32.429	0.017	0.017	0.000	0.000	0.000	0.000
73	A	153	PRO	0	0.039	0.029	32.771	0.003	0.003	0.000	0.000	0.000	0.000
74	A	154	PHE	0	0.038	-0.013	27.867	0.001	0.001	0.000	0.000	0.000	0.000
75	A	155	PHE	0	-0.021	-0.001	26.804	0.008	0.008	0.000	0.000	0.000	0.000
76	A	156	THR	0	0.015	0.000	30.123	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	157	ALA	0	-0.006	0.001	30.479	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	158	SER	0	-0.042	-0.049	26.782	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	159	THR	0	-0.050	-0.033	28.649	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	160	ALA	0	0.035	0.011	31.183	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	161	VAL	0	-0.025	-0.004	27.975	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	162	ILE	0	-0.025	-0.017	26.874	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	163	GLU	-1	-0.938	-0.976	29.976	0.095	0.095	0.000	0.000	0.000	0.000
84	A	164	ASP	-1	-0.825	-0.901	33.195	0.038	0.038	0.000	0.000	0.000	0.000
85	A	165	ALA	0	-0.051	-0.028	30.094	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	166	GLY	0	0.002	0.021	32.109	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	167	PHE	0	-0.067	-0.029	27.539	0.000	0.000	0.000	0.000	0.000	0.000
88	A	168	SER	0	0.069	0.038	31.674	0.001	0.001	0.000	0.000	0.000	0.000
89	A	169	LEU	0	0.068	0.035	28.528	0.006	0.006	0.000	0.000	0.000	0.000
90	A	170	ARG	1	0.835	0.917	29.132	-0.120	-0.120	0.000	0.000	0.000	0.000
91	A	171	ARG	1	0.792	0.876	28.602	-0.174	-0.174	0.000	0.000	0.000	0.000
92	A	172	GLU	-1	-0.806	-0.894	30.260	0.186	0.186	0.000	0.000	0.000	0.000
93	A	173	PRO	0	-0.025	-0.006	27.261	0.016	0.016	0.000	0.000	0.000	0.000
94	A	174	LYS	1	0.792	0.903	22.045	-0.426	-0.426	0.000	0.000	0.000	0.000
95	A	175	THR	0	0.014	-0.015	23.436	0.013	0.013	0.000	0.000	0.000	0.000
96	A	176	VAL	0	-0.066	-0.036	18.988	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	177	HIS	0	0.062	0.021	19.982	0.052	0.052	0.000	0.000	0.000	0.000
98	A	178	ALA	0	0.023	0.020	17.236	0.043	0.043	0.000	0.000	0.000	0.000
99	A	179	SER	0	-0.032	-0.008	18.325	0.002	0.002	0.000	0.000	0.000	0.000
100	A	180	GLY	0	0.001	-0.016	18.452	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	181	GLY	0	0.014	0.024	14.709	0.035	0.035	0.000	0.000	0.000	0.000
102	A	182	SER	0	0.029	-0.020	9.652	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	183	ALA	0	0.020	0.003	10.807	0.066	0.066	0.000	0.000	0.000	0.000
104	A	184	GLN	0	-0.037	-0.006	11.733	-0.081	-0.081	0.000	0.000	0.000	0.000
105	A	185	LEU	0	0.040	0.036	14.196	-0.074	-0.074	0.000	0.000	0.000	0.000
106	A	186	GLY	0	0.063	0.023	11.583	-0.087	-0.087	0.000	0.000	0.000	0.000
107	A	187	GLN	0	-0.004	-0.016	12.602	-0.157	-0.157	0.000	0.000	0.000	0.000
108	A	188	THR	0	-0.066	-0.043	14.692	-0.155	-0.155	0.000	0.000	0.000	0.000
109	A	189	VAL	0	0.046	0.024	15.275	-0.085	-0.085	0.000	0.000	0.000	0.000
110	A	190	ALA	0	0.030	0.014	13.585	-0.098	-0.098	0.000	0.000	0.000	0.000
111	A	191	HIS	0	-0.014	0.000	15.673	-0.103	-0.103	0.000	0.000	0.000	0.000
112	A	192	ASP	-1	-0.749	-0.836	19.004	0.372	0.372	0.000	0.000	0.000	0.000
113	A	193	VAL	0	0.006	0.007	16.275	-0.067	-0.067	0.000	0.000	0.000	0.000
114	A	194	ALA	0	0.001	0.014	15.473	-0.066	-0.066	0.000	0.000	0.000	0.000
115	A	195	GLN	0	-0.033	-0.030	17.537	-0.054	-0.054	0.000	0.000	0.000	0.000
116	A	196	SER	0	-0.004	-0.020	20.983	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	197	GLY	0	-0.022	-0.006	22.904	0.006	0.006	0.000	0.000	0.000	0.000
118	A	198	ARG	1	0.739	0.880	22.083	-0.273	-0.273	0.000	0.000	0.000	0.000
119	A	199	LYS	1	0.933	0.969	22.317	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	200	HIS	0	-0.004	-0.011	20.660	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	201	LEU	0	0.081	0.067	21.153	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	202	LEU	0	-0.051	-0.035	16.703	0.027	0.027	0.000	0.000	0.000	0.000
123	A	203	SER	0	0.010	-0.009	20.458	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	204	LEU	0	0.005	0.029	14.558	0.030	0.030	0.000	0.000	0.000	0.000
125	A	205	ARG	1	0.830	0.909	18.629	-0.390	-0.390	0.000	0.000	0.000	0.000
126	A	206	PHE	0	0.024	0.005	15.917	0.042	0.042	0.000	0.000	0.000	0.000
127	A	207	ALA	0	0.011	0.005	20.199	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	208	ASN	0	-0.026	-0.010	21.574	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	209	VAL	0	0.020	0.008	24.204	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	210	GLN	0	0.021	0.019	22.031	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	211	GLY	0	0.006	-0.001	21.695	0.037	0.037	0.000	0.000	0.000	0.000
132	A	212	HIS	0	-0.013	-0.024	16.533	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	213	ALA	0	-0.024	-0.008	20.090	0.032	0.032	0.000	0.000	0.000	0.000
134	A	214	ILE	0	0.024	0.021	14.571	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	215	ALA	0	0.015	0.007	17.787	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	216	CYS	0	-0.027	-0.008	16.237	0.039	0.039	0.000	0.000	0.000	0.000
137	A	217	SER	0	-0.004	-0.017	18.059	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	218	CYS	0	-0.018	0.015	18.209	0.000	0.000	0.000	0.000	0.000	0.000
139	A	219	GLU	-1	-0.780	-0.851	19.578	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	220	GLY	0	0.063	0.027	20.696	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	221	SER	0	-0.062	-0.062	16.928	0.055	0.055	0.000	0.000	0.000	0.000
142	A	222	GLN	0	-0.008	0.004	16.042	0.052	0.052	0.000	0.000	0.000	0.000
143	A	223	PHE	0	0.002	-0.011	12.376	0.044	0.044	0.000	0.000	0.000	0.000
144	A	224	LYS	1	0.851	0.913	14.057	0.028	0.028	0.000	0.000	0.000	0.000
145	A	225	LEU	0	-0.020	-0.014	11.458	0.115	0.115	0.000	0.000	0.000	0.000
146	A	226	PHE	0	0.069	0.031	14.268	-0.100	-0.100	0.000	0.000	0.000	0.000
147	A	227	ASP	-1	-0.705	-0.817	13.397	0.544	0.544	0.000	0.000	0.000	0.000
148	A	228	PRO	0	0.004	0.007	15.364	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	229	ASN	0	0.029	0.018	15.005	-0.095	-0.095	0.000	0.000	0.000	0.000
150	A	230	LEU	0	-0.064	-0.031	9.848	0.005	0.005	0.000	0.000	0.000	0.000
151	A	231	GLY	0	0.064	0.049	12.397	-0.180	-0.180	0.000	0.000	0.000	0.000
152	A	232	GLU	-1	-0.759	-0.839	13.996	-0.129	-0.129	0.000	0.000	0.000	0.000
153	A	233	PHE	0	0.015	-0.008	7.271	-0.140	-0.140	0.000	0.000	0.000	0.000
154	A	234	GLN	0	-0.046	-0.031	10.548	0.192	0.192	0.000	0.000	0.000	0.000
155	A	235	SER	0	0.015	-0.003	9.239	-0.155	-0.155	0.000	0.000	0.000	0.000
156	A	236	SER	0	0.028	0.020	10.832	0.060	0.060	0.000	0.000	0.000	0.000
157	A	237	ARG	1	0.864	0.916	12.306	-0.049	-0.049	0.000	0.000	0.000	0.000
158	A	238	SER	0	-0.020	-0.021	13.083	0.095	0.095	0.000	0.000	0.000	0.000
159	A	239	ALA	0	0.015	0.019	8.038	0.121	0.121	0.000	0.000	0.000	0.000
160	A	240	ALA	0	0.035	0.035	8.730	0.402	0.402	0.000	0.000	0.000	0.000
161	A	241	PRO	0	-0.024	-0.019	10.487	0.181	0.181	0.000	0.000	0.000	0.000
162	A	242	GLN	0	-0.048	-0.016	2.227	-9.318	-9.781	4.842	-2.173	-2.206	0.030
163	A	243	LEU	0	0.018	0.023	6.005	1.095	1.095	0.000	0.000	0.000	0.000
164	A	244	ILE	0	0.005	0.000	7.468	0.054	0.054	0.000	0.000	0.000	0.000
165	A	245	LYS	1	0.785	0.879	6.808	-3.463	-3.463	0.000	0.000	0.000	0.000
166	A	246	GLY	0	0.019	0.012	4.763	0.061	0.095	-0.001	-0.011	-0.022	0.000
167	A	247	LEU	0	0.007	0.012	5.401	-0.144	-0.144	0.000	0.000	0.000	0.000
168	A	248	ILE	0	-0.016	-0.012	8.706	-0.206	-0.206	0.000	0.000	0.000	0.000
169	A	249	ASP	-1	-0.766	-0.862	6.287	3.503	3.503	0.000	0.000	0.000	0.000
170	A	250	HIS	0	0.012	0.017	7.639	-0.329	-0.329	0.000	0.000	0.000	0.000
171	A	251	TYR	0	-0.014	-0.025	8.888	-0.277	-0.277	0.000	0.000	0.000	0.000
172	A	252	ASN	0	0.011	-0.015	11.704	-0.151	-0.151	0.000	0.000	0.000	0.000
173	A	253	SER	0	-0.113	-0.057	9.995	-0.136	-0.136	0.000	0.000	0.000	0.000
174	A	254	LEU	0	-0.004	0.007	11.970	-0.172	-0.172	0.000	0.000	0.000	0.000
175	A	255	ASN	0	-0.066	-0.042	14.378	-0.133	-0.133	0.000	0.000	0.000	0.000
176	A	256	TYR	0	-0.034	0.003	15.948	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	257	ASP	-1	-0.867	-0.942	15.966	0.871	0.871	0.000	0.000	0.000	0.000
178	A	258	VAL	0	-0.008	0.002	13.890	-0.109	-0.109	0.000	0.000	0.000	0.000
179	A	259	ALA	0	0.025	0.015	16.748	0.019	0.019	0.000	0.000	0.000	0.000
180	A	260	CYS	0	-0.068	-0.029	19.589	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	261	VAL	0	0.020	0.020	15.943	0.017	0.017	0.000	0.000	0.000	0.000
182	A	262	ASN	0	0.002	0.011	19.381	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	263	GLH	0	-0.063	-0.072	20.222	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	264	PHE	0	0.073	0.029	22.702	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	265	ARG	1	0.938	0.979	24.787	-0.204	-0.204	0.000	0.000	0.000	0.000
186	A	266	VAL	0	0.027	0.000	25.649	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	267	SER	0	-0.044	-0.028	27.507	0.003	0.003	0.000	0.000	0.000	0.000
188	A	268	VAL	0	-0.011	-0.002	29.941	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:81:SER)