FMO DATABASE

FMODB ID: NNKGQ

Calculation Name: 1K7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K7K

Chain ID: A

ChEMBL ID:

UniProt ID: P52061

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:

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	209
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2201199.174042
FMO2-HF: Nuclear repulsion	2123047.385739
FMO2-HF: Total energy	-78151.788303
FMO2-MP2: Total energy	-78382.095953

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:-11:SER)

Summations of interaction energy for fragment #1(A:-11: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.
-4.84	-15.971	26.456	-8.347	-6.98	-0.039

Interaction energy analysis for fragmet #1(A:-11:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.005

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	-9	GLY	0	0.053	0.024	3.821	-2.909	-1.455	0.006	-0.790	-0.671	0.003
4	A	-8	ARG	1	0.820	0.864	6.394	0.556	0.556	0.000	0.000	0.000	0.000
5	A	-7	DGL	-1	-0.782	-0.863	9.300	-0.367	-0.367	0.000	0.000	0.000	0.000
6	A	-6	ASN	0	0.016	0.019	7.084	0.135	0.135	0.000	0.000	0.000	0.000
7	A	-5	LEU	0	0.029	0.028	8.172	0.066	0.066	0.000	0.000	0.000	0.000
8	A	-4	TYR	0	0.002	0.007	11.610	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	-3	PHE	0	0.021	0.001	9.275	0.009	0.009	0.000	0.000	0.000	0.000
10	A	-2	GLN	0	-0.032	-0.021	15.031	0.003	0.003	0.000	0.000	0.000	0.000
11	A	-1	GLY	0	-0.014	-0.014	18.065	0.020	0.020	0.000	0.000	0.000	0.000
12	A	0	HIS	0	-0.009	0.022	20.434	0.001	0.001	0.000	0.000	0.000	0.000
13	A	1	MET	0	-0.002	-0.007	18.959	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	2	GLN	0	-0.067	-0.033	16.187	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	3	LYS	1	0.893	0.950	18.380	0.041	0.041	0.000	0.000	0.000	0.000
16	A	4	VAL	0	-0.005	0.004	15.552	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	5	VAL	0	0.009	0.025	18.850	0.014	0.014	0.000	0.000	0.000	0.000
18	A	6	LEU	0	0.001	-0.006	18.643	0.003	0.003	0.000	0.000	0.000	0.000
19	A	7	ALA	0	0.012	0.004	20.662	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	8	THR	0	-0.072	-0.050	22.670	0.006	0.006	0.000	0.000	0.000	0.000
21	A	9	GLY	0	0.136	0.062	25.318	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	10	ASN	0	-0.093	-0.038	26.198	0.003	0.003	0.000	0.000	0.000	0.000
23	A	11	VAL	0	0.123	0.052	26.581	0.002	0.002	0.000	0.000	0.000	0.000
24	A	12	GLY	0	0.004	0.003	27.085	0.001	0.001	0.000	0.000	0.000	0.000
25	A	13	LYS	1	0.969	0.973	22.718	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	14	VAL	0	0.051	0.037	22.223	0.005	0.005	0.000	0.000	0.000	0.000
27	A	15	ARG	1	0.927	0.959	22.752	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	16	GLU	-1	-0.875	-0.933	20.436	0.092	0.092	0.000	0.000	0.000	0.000
29	A	17	LEU	0	0.022	-0.002	15.506	0.010	0.010	0.000	0.000	0.000	0.000
30	A	18	ALA	0	0.006	-0.006	18.444	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	19	SER	0	-0.036	-0.025	20.120	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	20	LEU	0	-0.012	-0.007	16.431	0.003	0.003	0.000	0.000	0.000	0.000
33	A	21	LEU	0	0.010	-0.012	12.935	0.010	0.010	0.000	0.000	0.000	0.000
34	A	22	SER	0	-0.035	-0.004	16.025	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	23	ASP	-1	-0.965	-0.965	15.088	0.069	0.069	0.000	0.000	0.000	0.000
36	A	24	PHE	0	-0.003	-0.002	10.901	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	25	GLY	0	-0.010	-0.006	14.244	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	26	LEU	0	-0.054	-0.023	12.588	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	27	ASP	-1	-0.856	-0.928	16.969	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	28	ILE	0	-0.022	-0.003	16.785	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	29	VAL	0	0.040	-0.002	20.674	0.005	0.005	0.000	0.000	0.000	0.000
42	A	30	ALA	0	-0.006	0.012	23.322	0.000	0.000	0.000	0.000	0.000	0.000
43	A	31	GLN	0	0.052	0.008	24.687	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	32	THR	0	0.030	0.006	26.249	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	33	ASP	-1	-0.955	-0.955	28.211	0.001	0.001	0.000	0.000	0.000	0.000
46	A	34	LEU	0	-0.103	-0.062	25.056	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	35	GLY	0	-0.002	0.010	29.358	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	36	VAL	0	-0.046	-0.015	26.467	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	37	ASP	-1	-0.900	-0.944	29.682	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	38	SER	0	-0.069	-0.063	28.618	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	39	ALA	0	-0.002	0.008	26.126	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	40	GLU	-1	-0.877	-0.927	28.051	0.002	0.002	0.000	0.000	0.000	0.000
53	A	41	GLU	-1	-0.962	-0.996	25.114	0.017	0.017	0.000	0.000	0.000	0.000
54	A	42	THR	0	-0.038	-0.026	25.786	0.000	0.000	0.000	0.000	0.000	0.000
55	A	43	GLY	0	0.012	0.013	23.420	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	44	LEU	0	-0.002	-0.008	23.763	0.003	0.003	0.000	0.000	0.000	0.000
57	A	45	THR	0	-0.035	-0.050	19.627	0.006	0.006	0.000	0.000	0.000	0.000
58	A	46	PHE	0	0.004	0.006	18.914	0.000	0.000	0.000	0.000	0.000	0.000
59	A	47	ILE	0	0.015	0.010	12.801	0.004	0.004	0.000	0.000	0.000	0.000
60	A	48	GLU	-1	-0.865	-0.913	17.022	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	49	ASN	0	0.027	0.003	19.439	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	50	ALA	0	-0.014	0.005	17.067	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	51	ILE	0	0.005	-0.010	14.310	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	52	LEU	0	-0.028	-0.004	17.772	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	53	LYS	1	0.824	0.917	21.237	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	54	ALA	0	0.002	0.001	17.630	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	55	ARG	1	0.948	0.972	17.948	0.030	0.030	0.000	0.000	0.000	0.000
68	A	56	HIS	0	-0.035	-0.016	20.630	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	57	ALA	0	0.056	0.028	21.788	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	58	ALA	0	0.008	0.016	19.715	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	59	LYS	1	0.905	0.955	21.808	0.049	0.049	0.000	0.000	0.000	0.000
72	A	60	VAL	0	-0.043	-0.026	24.586	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	61	THR	0	-0.022	-0.027	23.628	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	62	ALA	0	-0.057	-0.015	23.522	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	63	LEU	0	-0.045	-0.008	20.645	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	64	PRO	0	0.015	0.013	15.439	0.005	0.005	0.000	0.000	0.000	0.000
77	A	65	ALA	0	0.005	0.003	16.707	0.013	0.013	0.000	0.000	0.000	0.000
78	A	66	ILE	0	0.005	0.007	14.107	0.007	0.007	0.000	0.000	0.000	0.000
79	A	67	ALA	0	-0.004	0.002	16.420	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	68	ASP	-1	-0.898	-0.931	16.860	0.088	0.088	0.000	0.000	0.000	0.000
81	A	69	ASP	-1	-0.747	-0.876	18.861	0.023	0.023	0.000	0.000	0.000	0.000
82	A	70	SER	0	-0.054	-0.042	20.019	0.016	0.016	0.000	0.000	0.000	0.000
83	A	71	GLY	0	-0.012	-0.003	22.453	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	72	LEU	0	-0.023	0.000	24.234	0.007	0.007	0.000	0.000	0.000	0.000
85	A	73	ALA	0	-0.031	-0.011	24.157	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	74	VAL	0	0.029	-0.008	26.155	0.004	0.004	0.000	0.000	0.000	0.000
87	A	75	ASP	-1	-0.879	-0.935	26.298	0.035	0.035	0.000	0.000	0.000	0.000
88	A	76	VAL	0	0.000	-0.006	28.595	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	77	LEU	0	-0.048	-0.021	31.156	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	78	GLY	0	-0.008	-0.003	28.744	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	79	GLY	0	-0.010	-0.003	26.140	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	80	ALA	0	-0.008	0.015	26.944	0.003	0.003	0.000	0.000	0.000	0.000
93	A	81	PRO	0	0.039	-0.011	29.623	0.002	0.002	0.000	0.000	0.000	0.000
94	A	82	GLY	0	0.060	0.042	25.720	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	83	ILE	0	0.017	0.024	23.790	0.004	0.004	0.000	0.000	0.000	0.000
96	A	84	TYR	0	-0.029	-0.016	26.341	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	85	SER	0	-0.022	-0.030	27.509	0.001	0.001	0.000	0.000	0.000	0.000
98	A	86	ALA	0	0.049	0.028	29.567	0.000	0.000	0.000	0.000	0.000	0.000
99	A	87	ARG	1	1.007	1.005	29.289	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	88	TYR	0	0.023	0.029	33.145	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	89	SER	0	-0.096	-0.080	34.618	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	90	GLY	0	-0.019	-0.002	37.162	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	91	GLU	-1	-0.902	-0.952	38.471	0.005	0.005	0.000	0.000	0.000	0.000
104	A	92	ASP	-1	-0.912	-0.959	40.495	0.008	0.008	0.000	0.000	0.000	0.000
105	A	93	ALA	0	-0.073	-0.027	36.935	0.001	0.001	0.000	0.000	0.000	0.000
106	A	94	THR	0	0.022	0.001	38.113	0.000	0.000	0.000	0.000	0.000	0.000
107	A	95	ASP	-1	-0.793	-0.913	34.441	0.031	0.031	0.000	0.000	0.000	0.000
108	A	96	GLN	0	0.042	0.022	36.619	0.002	0.002	0.000	0.000	0.000	0.000
109	A	97	LYS	1	0.915	0.962	39.718	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	98	ASN	0	0.029	0.029	34.313	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	99	LEU	0	0.027	0.006	36.097	0.000	0.000	0.000	0.000	0.000	0.000
112	A	100	GLN	0	-0.012	-0.010	37.069	0.001	0.001	0.000	0.000	0.000	0.000
113	A	101	LYS	1	0.901	0.970	37.472	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	102	LEU	0	-0.038	-0.011	32.709	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	103	LEU	0	0.032	0.004	36.849	0.000	0.000	0.000	0.000	0.000	0.000
116	A	104	GLU	-1	-0.848	-0.904	39.392	0.014	0.014	0.000	0.000	0.000	0.000
117	A	105	THR	0	-0.094	-0.050	36.462	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	106	MET	0	0.003	0.007	33.642	0.000	0.000	0.000	0.000	0.000	0.000
119	A	107	LYS	1	0.848	0.933	38.489	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	108	ASP	-1	-0.908	-0.953	41.830	0.014	0.014	0.000	0.000	0.000	0.000
121	A	109	VAL	0	-0.072	-0.020	35.808	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	110	PRO	0	0.039	0.013	38.470	0.001	0.001	0.000	0.000	0.000	0.000
123	A	111	ASP	-1	-0.779	-0.902	37.770	0.028	0.028	0.000	0.000	0.000	0.000
124	A	112	ASP	-1	-0.980	-0.979	35.864	0.029	0.029	0.000	0.000	0.000	0.000
125	A	113	GLN	0	-0.024	-0.011	33.791	0.000	0.000	0.000	0.000	0.000	0.000
126	A	114	ARG	1	0.792	0.874	33.600	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	115	GLN	0	-0.013	0.008	28.150	0.001	0.001	0.000	0.000	0.000	0.000
128	A	116	ALA	0	0.034	0.013	27.478	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	117	ARG	1	0.919	0.953	18.757	-0.076	-0.076	0.000	0.000	0.000	0.000
130	A	118	PHE	0	0.010	0.026	23.799	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	119	HIS	0	0.047	0.026	19.451	0.020	0.020	0.000	0.000	0.000	0.000
132	A	120	CYS	0	-0.071	-0.024	18.335	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	121	VAL	0	0.016	0.012	14.141	0.024	0.024	0.000	0.000	0.000	0.000
134	A	122	LEU	0	0.034	0.021	12.576	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	123	VAL	0	-0.036	-0.031	12.487	0.046	0.046	0.000	0.000	0.000	0.000
136	A	124	TYR	0	0.002	-0.027	10.631	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	125	LEU	0	-0.027	-0.001	11.772	0.009	0.009	0.000	0.000	0.000	0.000
138	A	126	ARG	1	0.828	0.892	7.730	0.354	0.354	0.000	0.000	0.000	0.000
139	A	127	HIS	0	0.044	0.012	14.606	0.016	0.016	0.000	0.000	0.000	0.000
140	A	128	ALA	0	-0.011	-0.009	17.539	0.006	0.006	0.000	0.000	0.000	0.000
141	A	129	GLU	-1	-0.904	-0.956	19.144	-0.073	-0.073	0.000	0.000	0.000	0.000
142	A	130	ASP	-1	-0.857	-0.902	12.623	-0.167	-0.167	0.000	0.000	0.000	0.000
143	A	131	PRO	0	0.017	-0.001	13.029	0.027	0.027	0.000	0.000	0.000	0.000
144	A	132	THR	0	-0.088	-0.039	8.705	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	133	PRO	0	0.027	0.030	9.332	0.032	0.032	0.000	0.000	0.000	0.000
146	A	134	LEU	0	0.009	0.003	5.360	0.168	0.168	0.000	0.000	0.000	0.000
147	A	135	VAL	0	0.003	-0.009	7.925	-0.172	-0.172	0.000	0.000	0.000	0.000
148	A	136	CYS	0	-0.046	0.006	8.577	0.157	0.157	0.000	0.000	0.000	0.000
149	A	137	HIS	0	-0.035	-0.046	10.847	-0.064	-0.064	0.000	0.000	0.000	0.000
150	A	138	GLY	0	0.019	0.029	13.497	0.017	0.017	0.000	0.000	0.000	0.000
151	A	139	SER	0	-0.049	-0.037	16.031	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	140	TRP	0	0.049	0.022	18.961	0.010	0.010	0.000	0.000	0.000	0.000
153	A	141	PRO	0	-0.010	-0.004	21.884	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	142	GLY	0	0.034	0.012	24.713	0.004	0.004	0.000	0.000	0.000	0.000
155	A	143	VAL	0	-0.036	-0.012	28.421	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	144	ILE	0	-0.038	-0.015	30.839	0.001	0.001	0.000	0.000	0.000	0.000
157	A	145	THR	0	-0.002	0.000	33.893	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	146	ARG	1	0.832	0.898	37.284	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	147	GLU	-1	-0.860	-0.931	40.581	0.027	0.027	0.000	0.000	0.000	0.000
160	A	148	PRO	0	-0.042	-0.020	39.119	0.002	0.002	0.000	0.000	0.000	0.000
161	A	149	ALA	0	0.015	0.018	38.589	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	150	GLY	0	0.046	0.023	37.622	0.003	0.003	0.000	0.000	0.000	0.000
163	A	151	THR	0	-0.045	-0.037	38.415	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	152	GLY	0	-0.003	0.008	34.923	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	153	GLY	0	-0.064	-0.036	31.456	0.001	0.001	0.000	0.000	0.000	0.000
166	A	154	PHE	0	-0.025	-0.019	27.083	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	155	GLY	0	0.003	0.006	31.667	0.003	0.003	0.000	0.000	0.000	0.000
168	A	156	TYR	0	-0.056	-0.061	30.372	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	157	ASP	-1	-0.743	-0.857	29.661	0.058	0.058	0.000	0.000	0.000	0.000
170	A	158	PRO	0	0.019	-0.006	32.233	0.001	0.001	0.000	0.000	0.000	0.000
171	A	159	ILE	0	0.004	0.015	34.080	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	160	PHE	0	-0.033	0.005	26.295	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	161	PHE	0	0.066	0.025	31.992	0.003	0.003	0.000	0.000	0.000	0.000
174	A	162	VAL	0	0.042	0.013	27.960	0.002	0.002	0.000	0.000	0.000	0.000
175	A	163	PRO	0	-0.006	-0.013	29.670	0.001	0.001	0.000	0.000	0.000	0.000
176	A	164	SER	0	-0.064	-0.030	28.136	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	165	GLU	-1	-0.904	-0.954	28.543	0.091	0.091	0.000	0.000	0.000	0.000
178	A	166	GLY	0	-0.055	-0.018	31.919	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	167	LYS	1	0.920	0.965	33.740	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	168	THR	0	-0.014	-0.014	33.189	0.004	0.004	0.000	0.000	0.000	0.000
181	A	169	ALA	0	0.008	0.003	29.546	0.002	0.002	0.000	0.000	0.000	0.000
182	A	170	ALA	0	-0.062	-0.015	31.173	0.002	0.002	0.000	0.000	0.000	0.000
183	A	171	GLU	-1	-0.865	-0.943	34.104	0.042	0.042	0.000	0.000	0.000	0.000
184	A	172	LEU	0	-0.013	0.031	28.821	0.001	0.001	0.000	0.000	0.000	0.000
185	A	173	THR	0	0.008	0.007	31.871	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	174	ARG	1	0.852	0.899	29.481	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	175	GLU	-1	-0.891	-0.936	27.555	0.082	0.082	0.000	0.000	0.000	0.000
188	A	176	GLU	-1	-0.843	-0.922	26.739	0.077	0.077	0.000	0.000	0.000	0.000
189	A	177	LYS	1	0.837	0.904	26.143	-0.059	-0.059	0.000	0.000	0.000	0.000
190	A	178	SER	0	-0.037	-0.052	23.885	0.006	0.006	0.000	0.000	0.000	0.000
191	A	179	ALA	0	-0.026	0.007	22.177	0.013	0.013	0.000	0.000	0.000	0.000
192	A	180	ILE	0	-0.002	0.004	21.810	0.017	0.017	0.000	0.000	0.000	0.000
193	A	181	SER	0	-0.031	0.001	22.198	0.002	0.002	0.000	0.000	0.000	0.000
194	A	182	HIS	0	0.032	0.012	19.614	0.022	0.022	0.000	0.000	0.000	0.000
195	A	183	ARG	1	0.833	0.879	18.209	-0.071	-0.071	0.000	0.000	0.000	0.000
196	A	184	GLY	0	0.064	0.042	17.746	0.012	0.012	0.000	0.000	0.000	0.000
197	A	185	GLN	0	-0.100	-0.067	16.033	0.041	0.041	0.000	0.000	0.000	0.000
198	A	186	ALA	0	0.012	-0.001	13.782	0.044	0.044	0.000	0.000	0.000	0.000
199	A	187	LEU	0	0.000	-0.001	12.855	0.035	0.035	0.000	0.000	0.000	0.000
200	A	188	LYS	1	0.964	0.998	12.771	-0.298	-0.298	0.000	0.000	0.000	0.000
201	A	189	LEU	0	-0.034	-0.019	9.528	0.060	0.060	0.000	0.000	0.000	0.000
202	A	190	LEU	0	0.016	-0.002	8.476	0.103	0.103	0.000	0.000	0.000	0.000
203	A	191	LEU	0	-0.024	-0.017	8.942	-0.050	-0.050	0.000	0.000	0.000	0.000
204	A	192	ASP	-1	-0.936	-0.964	6.242	1.684	1.684	0.000	0.000	0.000	0.000
205	A	193	ALA	0	0.026	0.003	4.023	0.200	0.351	-0.001	-0.017	-0.133	0.000
206	A	194	LEU	0	-0.037	-0.015	3.689	-1.473	-1.232	0.002	-0.127	-0.117	-0.001
207	A	195	ARG	1	0.893	0.966	6.146	-0.665	-0.665	0.000	0.000	0.000	0.000
208	A	196	ASN	0	-0.064	-0.039	4.595	-0.340	-0.235	-0.001	-0.063	-0.040	0.000
209	A	197	GLY	0	0.032	0.019	2.090	-2.270	-15.352	26.450	-7.350	-6.019	-0.041

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Interactive mode: IFIE and PIEDA for fragment #1(A:-11:SER)