FMO DATABASE

FMODB ID: 82RLY

Calculation Name: 3KR9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KR9

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

Apendix: None

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	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2564526.850021
FMO2-HF: Nuclear repulsion	2479603.394834
FMO2-HF: Total energy	-84923.455187
FMO2-MP2: Total energy	-85176.297751

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.
-16.027	-7.615	10.654	-5.246	-13.815	-0.031

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 : -0.017 / q_NPA : -0.008

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	SER	0	0.001	-0.002	3.775	0.724	2.741	-0.036	-0.980	-1.000	0.002
4	A	4	LYS	1	0.958	0.975	6.935	-0.163	-0.163	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.873	0.937	9.778	0.304	0.304	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.005	-0.008	7.422	0.034	0.034	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.794	-0.871	6.209	-0.894	-0.894	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.012	-0.003	8.565	0.052	0.052	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.035	-0.006	11.438	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.041	0.008	8.823	0.063	0.063	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.067	-0.023	10.937	0.076	0.076	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.011	-0.008	13.332	0.061	0.061	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.053	-0.020	11.992	0.038	0.038	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.040	0.028	14.816	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.027	0.000	15.664	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.059	-0.036	16.364	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.006	0.017	15.654	0.016	0.016	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.023	0.001	16.031	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.002	-0.001	10.880	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.002	0.003	14.421	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.781	-0.844	9.623	-0.968	-0.968	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.001	-0.025	12.831	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.048	-0.016	14.055	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.033	-0.030	8.537	-0.121	-0.121	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.823	-0.904	8.198	-1.170	-1.170	0.000	0.000	0.000	0.000
26	A	26	HIS	1	0.796	0.894	5.388	0.742	0.742	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.054	0.025	5.223	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.032	-0.024	2.158	-2.081	-1.058	5.705	-1.821	-4.906	-0.007
29	A	29	LEU	0	0.060	0.041	2.956	0.146	-0.209	0.008	1.068	-0.720	-0.005
30	A	30	PRO	0	0.022	0.004	5.640	0.226	0.226	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.026	-0.017	2.732	-1.079	-0.233	1.127	-0.356	-1.616	-0.002
32	A	32	GLU	-1	-0.824	-0.904	2.609	-10.295	-6.502	0.665	-1.883	-2.575	-0.019
33	A	33	LEU	0	-0.010	-0.003	4.405	0.110	0.257	0.002	-0.021	-0.129	0.000
34	A	34	VAL	0	-0.047	-0.028	7.980	0.143	0.143	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.855	-0.906	4.432	3.422	4.076	0.022	-0.182	-0.494	-0.001
36	A	36	ARG	1	0.686	0.819	5.985	1.176	1.176	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.006	0.013	9.396	0.019	0.019	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.003	0.001	11.104	-0.076	-0.076	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.018	0.002	10.605	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.905	0.952	13.755	0.094	0.094	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.033	-0.039	13.539	0.066	0.066	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.005	0.015	11.030	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.016	0.006	13.182	0.051	0.051	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.022	0.014	9.864	-0.061	-0.061	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.013	0.005	11.932	0.055	0.055	0.000	0.000	0.000	0.000
46	A	46	GLH	0	-0.079	-0.076	10.480	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.049	0.028	15.189	0.037	0.037	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.018	-0.006	16.581	0.029	0.029	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.771	-0.894	16.572	-0.190	-0.190	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.001	0.004	16.059	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.014	-0.007	12.255	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.034	0.017	11.745	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.009	-0.018	12.591	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.044	-0.014	9.142	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.021	0.021	7.809	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.036	0.015	8.248	0.046	0.046	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.905	0.958	9.558	0.163	0.163	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.020	-0.016	3.943	-0.106	0.095	0.000	-0.019	-0.181	0.000
59	A	59	VAL	0	0.041	0.027	5.376	0.247	0.247	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.893	-0.948	7.184	0.194	0.194	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.061	-0.026	6.312	0.068	0.068	0.000	0.000	0.000	0.000
62	A	62	HIS	1	0.801	0.871	2.505	-6.051	-5.965	3.161	-1.052	-2.194	0.001
63	A	63	GLY	0	0.016	0.033	6.868	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.025	-0.020	6.625	-0.085	-0.085	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.899	0.928	10.287	-0.182	-0.182	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.935	-0.959	12.684	0.026	0.026	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.860	0.928	11.891	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.009	0.011	7.774	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.052	0.049	11.759	0.018	0.018	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.002	0.002	10.495	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.721	0.816	13.509	0.194	0.194	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.001	0.009	16.318	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.012	-0.006	18.512	0.024	0.024	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.003	-0.013	19.210	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.024	0.008	19.710	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.037	0.019	19.786	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.037	-0.012	21.919	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.045	-0.011	17.558	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.015	-0.002	19.234	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.791	-0.881	21.271	-0.111	-0.111	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.840	-0.928	23.934	-0.116	-0.116	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.042	-0.022	24.847	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.798	-0.874	20.341	-0.131	-0.131	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.069	-0.030	21.327	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.013	-0.002	18.266	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.063	0.039	19.428	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.004	-0.010	16.169	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.004	0.010	16.718	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.003	-0.014	12.487	0.023	0.023	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.020	-0.001	15.144	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.015	0.000	12.941	0.039	0.039	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.030	0.025	14.922	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.017	0.000	15.876	0.024	0.024	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.011	0.014	19.262	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.095	0.036	22.935	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.886	0.921	24.398	0.117	0.117	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.024	-0.005	21.287	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.013	0.006	19.517	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.041	0.019	22.808	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.787	0.878	25.945	0.152	0.152	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.012	-0.010	20.197	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.005	-0.002	22.304	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.856	-0.928	25.205	-0.105	-0.105	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.836	-0.906	26.651	-0.137	-0.137	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.011	0.003	25.678	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.030	0.015	26.738	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.059	-0.043	28.913	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.791	0.885	24.989	0.141	0.141	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.005	-0.001	23.542	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.028	-0.002	26.504	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.030	-0.012	27.027	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.053	-0.006	21.323	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.940	-0.963	22.318	-0.147	-0.147	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.788	0.868	18.973	0.205	0.205	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.026	-0.004	19.637	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.040	-0.023	15.249	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.016	-0.001	17.022	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.008	0.016	14.958	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.019	0.021	17.874	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.068	-0.058	18.051	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.013	-0.016	20.715	0.017	0.017	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.738	0.844	24.511	0.102	0.102	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.731	-0.857	24.117	-0.139	-0.139	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.730	-0.854	26.418	-0.108	-0.108	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.773	-0.865	29.576	-0.108	-0.108	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.020	-0.014	23.153	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.806	0.900	25.801	0.128	0.128	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.027	-0.005	29.175	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	TRP	0	-0.047	-0.030	27.247	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.004	-0.010	25.094	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.030	0.017	29.413	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.934	-0.963	32.608	-0.082	-0.082	0.000	0.000	0.000	0.000
133	A	133	HIS	1	0.780	0.894	30.970	0.112	0.112	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.001	0.017	31.791	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.020	0.000	26.800	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.024	-0.027	28.805	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.005	-0.018	25.150	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.006	-0.006	23.964	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.015	0.004	22.126	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.741	-0.869	22.029	-0.138	-0.138	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.039	-0.018	18.266	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.021	0.015	19.738	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.029	0.006	13.794	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.831	-0.930	17.665	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.892	-0.973	11.184	-0.199	-0.199	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.003	-0.001	14.656	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.039	0.026	16.458	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.890	0.955	18.241	0.128	0.128	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.061	0.027	18.700	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.044	-0.028	16.252	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.757	-0.850	18.844	-0.123	-0.123	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.002	-0.013	14.837	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.014	-0.014	19.092	0.026	0.026	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.012	0.014	19.060	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.019	-0.012	21.448	0.023	0.023	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.757	-0.863	23.355	-0.164	-0.164	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.043	0.029	25.954	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.002	-0.011	29.209	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.038	-0.016	32.280	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	MET	0	0.031	0.040	30.076	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.848	0.901	34.379	0.073	0.073	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.014	0.017	30.912	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.000	-0.022	35.599	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.046	-0.005	36.036	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.058	0.025	35.296	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.788	-0.871	32.639	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.047	-0.016	31.405	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.764	0.858	27.926	0.096	0.096	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.009	-0.005	29.804	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.070	0.043	27.774	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.035	0.004	28.552	0.007	0.007	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.028	-0.022	25.998	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.022	-0.022	22.814	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.020	-0.021	26.760	0.010	0.010	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.939	0.976	29.868	0.063	0.063	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.884	-0.918	23.950	-0.073	-0.073	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.009	0.005	28.396	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.035	-0.039	23.847	0.009	0.009	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.017	-0.016	24.174	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.001	0.004	20.193	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.028	0.024	23.546	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.031	0.012	25.880	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.082	-0.037	22.702	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.783	0.884	23.758	0.121	0.121	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.031	-0.001	26.393	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.057	0.040	29.946	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.858	0.920	26.649	0.039	0.039	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.865	-0.918	29.426	-0.077	-0.077	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.037	0.010	31.207	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.825	-0.894	31.571	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.780	0.870	27.468	0.078	0.078	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.026	-0.017	34.129	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.830	-0.915	36.750	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.033	0.002	36.906	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.052	-0.031	37.459	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.002	-0.021	39.390	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.001	0.001	41.681	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.080	-0.038	39.101	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.010	0.025	42.920	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.016	0.051	45.558	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.812	-0.951	49.106	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.823	0.898	51.312	0.025	0.025	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.018	0.002	48.482	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.040	0.024	49.578	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.860	-0.943	48.599	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.925	-0.945	44.643	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.836	0.894	44.321	0.029	0.029	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.064	-0.032	44.564	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.033	0.019	40.250	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.046	-0.034	39.132	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.009	0.010	40.362	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.835	-0.909	41.908	-0.044	-0.044	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.867	0.937	36.267	0.063	0.063	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.009	0.010	37.286	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.039	-0.025	38.723	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.020	0.028	37.316	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.038	-0.021	33.415	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.838	0.899	35.775	0.035	0.035	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.903	-0.956	38.235	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.069	-0.025	32.982	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.041	-0.023	31.239	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.070	-0.009	34.773	0.004	0.004	0.000	0.000	0.000	0.000

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