FMO DATABASE

FMODB ID: KR1Q3

Calculation Name: 1K3R-A-Xray314

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K3R

Chain ID: A

ChEMBL ID:

UniProt ID: O26109

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	263
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3464969.85992
FMO2-HF: Nuclear repulsion	3362214.833629
FMO2-HF: Total energy	-102755.026291
FMO2-MP2: Total energy	-103056.973457

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:1:MET )

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

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.
-24.562	-32.593	54.028	-21.234	-24.76	-0.093

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / 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	3	ARG	1	0.817	0.896	3.106	-6.408	-2.313	0.065	-2.155	-2.005	0.010
4	A	4	VAL	0	0.026	0.020	3.718	-0.574	0.715	0.085	-0.373	-1.001	-0.001
5	A	5	ASP	-1	-0.833	-0.899	2.685	-2.307	0.030	1.539	-1.537	-2.338	-0.022
6	A	6	LEU	0	-0.013	-0.003	2.105	0.517	-1.686	6.527	-0.902	-3.422	0.000
7	A	7	SER	0	0.009	-0.003	3.810	-0.149	-0.086	0.003	0.018	-0.083	0.000
8	A	8	LEU	0	0.001	-0.001	6.857	0.141	0.141	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.013	0.011	9.460	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.051	-0.041	13.143	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.044	0.041	15.770	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.849	-0.957	19.594	-0.075	-0.075	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.007	-0.032	21.747	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.029	-0.011	17.484	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.075	-0.071	21.577	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.022	0.016	23.950	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.844	-0.929	25.233	-0.081	-0.081	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.123	-0.044	24.934	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.047	0.015	28.018	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.845	-0.910	29.797	-0.130	-0.130	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.036	0.012	27.691	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.959	0.984	27.181	0.134	0.134	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.000	-0.028	25.486	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.859	0.950	24.128	0.090	0.090	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.058	-0.026	22.736	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.038	-0.016	21.208	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.962	0.975	19.853	0.118	0.118	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.022	0.016	17.586	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.022	-0.015	16.447	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.068	-0.014	15.486	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.027	0.029	12.375	-0.090	-0.090	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.046	0.034	11.447	-0.115	-0.115	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.899	0.940	11.027	0.536	0.536	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.003	0.006	10.109	-0.183	-0.183	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.057	0.020	7.052	-0.323	-0.323	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.036	-0.033	6.050	-0.473	-0.473	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.102	-0.037	7.371	-0.132	-0.132	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.023	-0.020	4.006	-0.208	0.166	0.001	-0.060	-0.315	0.000
39	A	39	GLY	0	0.007	0.005	2.452	-6.210	-4.183	1.725	-1.592	-2.159	-0.024
40	A	40	VAL	0	-0.014	-0.001	3.212	-0.382	0.528	0.117	-0.300	-0.726	-0.002
41	A	41	LYS	1	1.005	1.000	4.295	-0.074	0.100	0.000	-0.009	-0.166	0.000
42	A	42	ARG	1	0.843	0.935	6.533	0.188	0.188	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.056	-0.016	8.739	-0.076	-0.076	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.009	0.003	11.266	0.054	0.054	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.027	0.001	13.995	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.023	-0.018	16.811	0.026	0.026	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.081	-0.044	19.562	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.834	-0.906	22.776	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.926	-0.960	24.170	0.028	0.028	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.086	-0.036	27.588	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.856	-0.922	28.479	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.035	0.016	25.781	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.888	-0.939	24.778	-0.102	-0.102	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.075	0.031	21.975	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.911	0.965	22.025	0.070	0.070	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.055	0.033	23.104	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.034	0.022	18.088	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.888	0.918	18.562	0.100	0.100	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.905	-0.946	19.127	-0.160	-0.160	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.044	-0.015	18.935	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.067	0.035	13.932	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.049	0.052	15.854	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.048	-0.011	17.748	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.075	-0.019	15.888	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.762	-0.860	12.778	-0.488	-0.488	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.020	-0.015	15.193	0.023	0.023	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.024	0.024	18.406	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.076	0.010	19.906	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.074	-0.057	22.171	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.002	-0.001	22.224	0.020	0.020	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.944	0.987	18.894	0.315	0.315	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.890	0.943	24.508	0.170	0.170	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.847	0.938	27.438	0.118	0.118	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.007	0.017	23.211	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.044	0.031	21.137	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.046	-0.013	27.018	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.029	-0.026	28.161	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	MET	0	0.042	0.039	29.814	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.936	0.944	30.743	0.072	0.072	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.811	-0.899	27.358	-0.112	-0.112	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.019	0.007	24.381	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.878	0.935	27.609	0.100	0.100	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.022	-0.002	27.633	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.011	0.019	23.352	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.007	-0.002	24.469	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.069	-0.026	24.547	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.009	20.019	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.020	0.013	17.873	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.004	-0.008	18.889	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.012	-0.005	12.403	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.908	0.948	15.301	0.499	0.499	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.059	0.029	11.005	-0.071	-0.071	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.051	0.019	11.322	0.072	0.072	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.034	0.033	11.973	0.046	0.046	0.000	0.000	0.000	0.000
95	A	95	HIS	1	0.656	0.845	15.123	0.482	0.482	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.054	0.053	17.963	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.055	-0.052	20.416	0.024	0.024	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.021	0.009	23.697	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.908	0.962	26.041	0.119	0.119	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.005	0.004	25.807	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.027	0.015	24.496	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.031	-0.019	26.006	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.000	0.004	24.710	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.818	-0.893	21.144	-0.214	-0.214	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.021	0.000	18.139	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.775	0.885	19.658	0.167	0.167	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.085	0.054	15.182	0.019	0.019	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.013	-0.021	20.482	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.002	0.006	23.729	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.003	-0.001	25.770	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.042	-0.037	28.468	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.959	0.966	31.665	0.068	0.068	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.848	0.942	32.529	0.031	0.031	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.062	-0.017	35.923	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LYS	1	1.022	0.990	38.851	0.022	0.022	0.000	0.000	0.000	0.000
116	A	116	LYN	0	0.048	0.022	38.196	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.089	0.043	35.352	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.066	-0.031	30.737	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.028	0.020	32.613	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.027	-0.027	26.662	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.920	-0.954	28.055	-0.131	-0.131	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.087	0.037	25.148	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.017	0.009	25.678	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.034	-0.052	27.528	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.891	-0.937	30.716	-0.085	-0.085	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.786	0.910	32.169	0.081	0.081	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.037	0.048	28.345	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.028	0.022	31.911	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.039	0.032	28.046	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	CYS	0	0.076	0.014	31.306	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.962	0.997	25.219	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.841	-0.941	31.814	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.903	0.968	31.333	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.081	0.046	27.233	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.039	-0.016	28.154	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.001	-0.001	28.721	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.003	-0.012	28.320	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.922	0.959	24.310	0.043	0.043	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.037	0.030	19.562	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.018	-0.007	20.625	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.061	0.050	17.185	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.024	-0.011	20.089	0.027	0.027	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.988	1.022	21.700	0.050	0.050	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.018	-0.032	23.491	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.067	-0.039	26.453	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ARG	0	0.081	0.051	29.027	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.018	-0.007	29.911	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.040	0.010	33.131	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.895	0.944	35.982	0.060	0.060	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.921	-0.957	35.631	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.027	-0.016	29.671	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.052	0.017	31.644	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.036	0.001	26.579	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.868	-0.982	25.505	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.086	-0.060	23.814	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.822	-0.943	20.646	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.921	-0.970	14.943	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.047	-0.010	13.762	0.018	0.018	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.872	-0.938	12.294	0.184	0.184	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.870	-0.904	10.803	-0.157	-0.157	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.786	0.870	9.486	0.105	0.105	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.050	-0.012	5.998	0.158	0.158	0.000	0.000	0.000	0.000
163	A	163	TRP	0	-0.017	-0.053	8.692	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.014	-0.005	9.548	0.043	0.043	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.092	-0.075	8.549	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.847	-0.919	10.107	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.034	-0.033	12.106	-0.042	-0.042	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.017	-0.008	13.959	0.043	0.043	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.868	-0.948	16.225	-0.091	-0.091	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.013	0.036	17.864	0.023	0.023	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.897	0.970	20.622	0.062	0.062	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.949	0.977	22.267	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.125	0.061	21.910	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.044	0.034	16.700	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.041	0.026	19.317	0.013	0.013	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.950	-0.989	20.751	0.106	0.106	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.036	-0.070	17.656	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.000	-0.012	14.197	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.931	0.966	16.525	-0.135	-0.135	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.096	-0.036	16.958	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.048	-0.034	12.290	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.009	0.011	13.856	0.035	0.035	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.009	0.013	10.287	0.012	0.012	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.789	-0.913	10.984	1.071	1.071	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.013	-0.013	10.346	0.045	0.045	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.009	-0.013	10.961	-0.035	-0.035	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.018	-0.013	10.166	0.018	0.018	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.040	0.021	12.634	-0.104	-0.104	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.080	-0.042	12.571	0.025	0.025	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.057	-0.008	15.541	-0.058	-0.058	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.933	0.978	19.173	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.044	-0.035	21.435	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	0.039	19.355	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.007	-0.010	20.334	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.022	-0.003	19.305	0.027	0.027	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.044	0.015	12.606	0.021	0.021	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.026	-0.031	16.288	0.059	0.059	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.037	-0.005	17.696	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.043	0.037	16.833	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.048	0.033	12.046	0.104	0.104	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.870	-0.962	13.123	0.882	0.882	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.881	-0.896	13.922	0.681	0.681	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.004	-0.009	10.466	0.127	0.127	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.884	0.951	7.939	-0.888	-0.888	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.003	-0.010	9.400	0.368	0.368	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.912	0.935	11.622	-0.626	-0.626	0.000	0.000	0.000	0.000
207	A	207	MET	0	0.038	0.055	6.279	-0.185	-0.185	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.770	0.885	5.430	-2.239	-2.239	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.016	-0.001	8.793	-0.211	-0.211	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.108	-0.062	7.477	-0.080	-0.080	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.884	0.986	8.419	-0.707	-0.707	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.893	-0.961	6.776	0.462	0.462	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.006	0.006	6.190	0.047	0.047	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.006	-0.010	7.037	-0.357	-0.357	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.040	-0.012	6.933	0.100	0.100	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.005	-0.005	10.124	-0.153	-0.153	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.010	0.005	9.931	0.023	0.023	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.101	0.048	15.478	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.010	0.003	19.039	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.081	-0.043	21.666	0.016	0.016	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.041	-0.005	23.114	0.019	0.019	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.904	0.959	24.479	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.003	-0.002	22.484	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.026	-0.021	17.726	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.025	0.011	21.343	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.898	-0.936	22.868	0.151	0.151	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.097	-0.060	18.143	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.952	-0.973	20.350	0.300	0.300	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.013	-0.018	16.449	0.010	0.010	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.823	-0.864	14.866	0.607	0.607	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.072	-0.051	13.258	0.040	0.040	0.000	0.000	0.000	0.000
232	A	232	TRP	0	0.048	0.031	16.135	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.015	-0.015	13.577	0.023	0.023	0.000	0.000	0.000	0.000
234	A	234	ASN	0	0.051	0.054	16.729	-0.054	-0.054	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.051	-0.094	12.101	0.014	0.014	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.002	0.005	14.948	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.032	-0.016	17.303	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.013	0.001	20.468	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.039	-0.011	21.870	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	CYS	0	-0.016	-0.023	23.285	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.030	-0.016	24.598	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.906	-0.952	26.093	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.019	-0.022	24.595	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.050	0.038	18.410	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.925	0.960	20.607	0.119	0.119	0.000	0.000	0.000	0.000
246	A	246	THR	0	0.085	0.042	16.266	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.861	-0.954	15.510	-0.215	-0.215	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.902	-0.945	14.875	-0.196	-0.196	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.026	0.008	14.971	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.012	0.006	10.326	0.021	0.021	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.007	0.003	10.231	-0.083	-0.083	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.019	-0.006	10.800	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	253	THR	0	0.045	0.043	9.144	0.122	0.122	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.013	-0.006	5.332	0.289	0.289	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.045	-0.011	6.062	0.129	0.129	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.020	0.011	7.772	0.175	0.175	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.033	-0.022	5.424	0.260	0.260	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.030	-0.012	2.454	-1.280	0.123	1.722	-1.095	-2.031	-0.009
259	A	259	MET	0	0.005	0.007	2.904	-1.705	-0.700	0.248	-0.506	-0.747	-0.005
260	A	260	LEU	0	-0.025	0.001	5.512	-0.198	-0.198	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.030	-0.004	2.248	-5.363	-7.860	9.577	-3.308	-3.772	0.011
262	A	262	GLN	0	-0.036	-0.020	1.681	3.349	-15.167	30.814	-7.829	-4.469	-0.033
263	A	263	NME	0	0.070	0.045	2.595	-4.136	-2.628	1.605	-1.586	-1.526	-0.018

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