FMO DATABASE

FMODB ID: 76ZMK

Calculation Name: 1QDL-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QDL

Chain ID: B

ChEMBL ID:

UniProt ID: Q06128

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	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	195
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2314598.548963
FMO2-HF: Nuclear repulsion	2239094.355933
FMO2-HF: Total energy	-75504.19303
FMO2-MP2: Total energy	-75729.401672

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-9.292	-3.845	3.295	-2.921	-5.823	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.015

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	B	3	LEU	0	0.015	0.005	2.989	-2.544	1.305	0.251	-1.925	-2.175	-0.006
4	B	4	THR	0	-0.014	-0.028	4.657	0.963	1.089	-0.001	-0.021	-0.105	0.000
5	B	5	LEU	0	0.008	0.013	7.763	0.149	0.149	0.000	0.000	0.000	0.000
6	B	6	ILE	0	-0.028	-0.037	9.695	0.196	0.196	0.000	0.000	0.000	0.000
7	B	7	ILE	0	0.011	0.002	12.564	0.049	0.049	0.000	0.000	0.000	0.000
8	B	8	ASP	-1	-0.759	-0.886	15.554	-0.395	-0.395	0.000	0.000	0.000	0.000
9	B	9	ASN	0	-0.054	-0.019	17.550	0.029	0.029	0.000	0.000	0.000	0.000
10	B	10	TYR	0	-0.061	-0.073	20.780	0.049	0.049	0.000	0.000	0.000	0.000
11	B	11	ASP	-1	-0.773	-0.916	20.364	-0.320	-0.320	0.000	0.000	0.000	0.000
12	B	12	SER	0	-0.071	-0.037	21.175	0.009	0.009	0.000	0.000	0.000	0.000
13	B	13	PHE	0	-0.065	-0.033	21.178	0.032	0.032	0.000	0.000	0.000	0.000
14	B	14	VAL	0	0.037	0.024	15.380	-0.015	-0.015	0.000	0.000	0.000	0.000
15	B	15	TYR	0	0.036	0.005	13.518	-0.066	-0.066	0.000	0.000	0.000	0.000
16	B	16	ASN	0	-0.035	-0.008	15.842	0.037	0.037	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.011	-0.009	14.084	0.016	0.016	0.000	0.000	0.000	0.000
18	B	18	ALA	0	0.011	0.004	11.395	-0.049	-0.049	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.018	-0.003	11.426	0.025	0.025	0.000	0.000	0.000	0.000
20	B	20	ILE	0	0.018	0.022	13.395	0.056	0.056	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.020	-0.013	8.627	0.015	0.015	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.025	0.010	8.562	-0.043	-0.043	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.912	-0.926	9.619	0.176	0.176	0.000	0.000	0.000	0.000
24	B	24	LEU	0	-0.119	-0.053	11.842	0.078	0.078	0.000	0.000	0.000	0.000
25	B	25	GLY	0	-0.027	-0.011	8.235	-0.097	-0.097	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.054	-0.018	5.938	0.196	0.196	0.000	0.000	0.000	0.000
27	B	27	TYR	0	0.015	-0.008	2.384	-1.521	-0.192	3.047	-0.956	-3.421	-0.005
28	B	28	PRO	0	-0.038	-0.008	4.353	-1.044	-0.991	-0.001	-0.016	-0.035	0.000
29	B	29	ILE	0	0.001	-0.005	4.792	0.092	0.182	-0.001	-0.003	-0.087	0.000
30	B	30	VAL	0	-0.029	-0.014	7.997	0.036	0.036	0.000	0.000	0.000	0.000
31	B	31	ILE	0	-0.001	0.007	11.766	0.047	0.047	0.000	0.000	0.000	0.000
32	B	32	ARG	1	0.901	0.947	14.143	0.363	0.363	0.000	0.000	0.000	0.000
33	B	33	ASN	0	-0.102	-0.052	17.861	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.810	-0.885	19.893	-0.392	-0.392	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.868	-0.929	17.267	-0.472	-0.472	0.000	0.000	0.000	0.000
36	B	36	ILE	0	-0.023	-0.007	13.258	-0.019	-0.019	0.000	0.000	0.000	0.000
37	B	37	SER	0	-0.021	-0.004	17.348	0.005	0.005	0.000	0.000	0.000	0.000
38	B	38	ILE	0	0.085	0.029	17.268	-0.067	-0.067	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.802	0.875	17.563	0.529	0.529	0.000	0.000	0.000	0.000
40	B	40	GLY	0	-0.022	-0.008	15.584	-0.055	-0.055	0.000	0.000	0.000	0.000
41	B	41	ILE	0	0.026	0.009	12.964	-0.114	-0.114	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.788	-0.887	12.552	-0.901	-0.901	0.000	0.000	0.000	0.000
43	B	43	ARG	1	0.877	0.937	12.472	0.561	0.561	0.000	0.000	0.000	0.000
44	B	44	ILE	0	-0.052	-0.019	7.530	0.047	0.047	0.000	0.000	0.000	0.000
45	B	45	ASP	-1	-0.972	-0.973	7.944	-2.539	-2.539	0.000	0.000	0.000	0.000
46	B	46	PRO	0	-0.038	-0.007	7.572	-0.587	-0.587	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.794	-0.877	5.653	-6.098	-6.098	0.000	0.000	0.000	0.000
48	B	48	ARG	1	0.741	0.824	7.619	3.149	3.149	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.006	-0.005	10.766	-0.141	-0.141	0.000	0.000	0.000	0.000
50	B	50	ILE	0	-0.010	-0.002	13.067	0.176	0.176	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.032	-0.001	15.042	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	52	SER	0	0.044	0.011	17.309	0.047	0.047	0.000	0.000	0.000	0.000
53	B	53	PRO	0	-0.017	0.004	18.889	0.017	0.017	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.070	0.030	22.009	-0.022	-0.022	0.000	0.000	0.000	0.000
55	B	55	PRO	0	-0.040	-0.005	24.627	0.016	0.016	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.034	0.014	27.824	-0.011	-0.011	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.086	-0.086	29.890	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	58	PRO	0	0.018	-0.001	27.391	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.903	-0.937	28.834	-0.230	-0.230	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.775	0.885	31.118	0.242	0.242	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.895	0.911	24.379	0.389	0.389	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.884	-0.922	27.000	-0.253	-0.253	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.758	-0.865	26.943	-0.263	-0.263	0.000	0.000	0.000	0.000
64	B	64	ILE	0	-0.039	-0.012	24.042	-0.021	-0.021	0.000	0.000	0.000	0.000
65	B	65	GLY	0	0.045	0.037	22.653	-0.047	-0.047	0.000	0.000	0.000	0.000
66	B	66	VAL	0	-0.080	-0.059	18.461	0.015	0.015	0.000	0.000	0.000	0.000
67	B	67	SER	0	0.028	-0.006	20.191	-0.057	-0.057	0.000	0.000	0.000	0.000
68	B	68	LEU	0	-0.023	-0.014	21.238	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	69	ASP	-1	-0.844	-0.898	22.422	-0.441	-0.441	0.000	0.000	0.000	0.000
70	B	70	VAL	0	0.030	0.025	16.944	-0.018	-0.018	0.000	0.000	0.000	0.000
71	B	71	ILE	0	-0.009	-0.003	19.791	-0.032	-0.032	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.883	0.947	21.647	0.376	0.376	0.000	0.000	0.000	0.000
73	B	73	TYR	0	-0.044	-0.035	21.485	0.025	0.025	0.000	0.000	0.000	0.000
74	B	74	LEU	0	0.030	0.013	15.328	0.012	0.012	0.000	0.000	0.000	0.000
75	B	75	GLY	0	0.043	0.016	17.739	-0.059	-0.059	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.764	0.879	19.727	0.445	0.445	0.000	0.000	0.000	0.000
77	B	77	ARG	1	0.913	0.934	16.012	0.653	0.653	0.000	0.000	0.000	0.000
78	B	78	THR	0	0.072	0.067	12.484	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	79	PRO	0	-0.026	-0.014	13.300	0.143	0.143	0.000	0.000	0.000	0.000
80	B	80	ILE	0	-0.014	0.003	14.889	-0.100	-0.100	0.000	0.000	0.000	0.000
81	B	81	LEU	0	-0.018	0.000	16.812	0.100	0.100	0.000	0.000	0.000	0.000
82	B	82	GLY	0	0.008	-0.006	18.014	-0.037	-0.037	0.000	0.000	0.000	0.000
83	B	83	VAL	0	0.032	-0.004	19.371	0.041	0.041	0.000	0.000	0.000	0.000
84	B	84	CYS	0	-0.005	0.004	22.067	0.007	0.007	0.000	0.000	0.000	0.000
85	B	85	LEU	0	0.033	0.039	24.032	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	86	GLY	0	0.070	0.029	21.668	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	87	HIS	0	-0.043	-0.008	22.663	-0.034	-0.034	0.000	0.000	0.000	0.000
88	B	88	GLN	0	0.036	0.011	24.889	0.016	0.016	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.009	0.004	24.003	0.014	0.014	0.000	0.000	0.000	0.000
90	B	90	ILE	0	0.005	0.007	21.048	0.009	0.009	0.000	0.000	0.000	0.000
91	B	91	GLY	0	0.041	0.003	25.279	0.011	0.011	0.000	0.000	0.000	0.000
92	B	92	TYR	0	-0.029	-0.015	28.932	0.013	0.013	0.000	0.000	0.000	0.000
93	B	93	ALA	0	-0.063	-0.040	26.290	0.014	0.014	0.000	0.000	0.000	0.000
94	B	94	PHE	0	-0.022	-0.027	25.000	0.003	0.003	0.000	0.000	0.000	0.000
95	B	95	GLY	0	0.011	0.006	30.451	0.017	0.017	0.000	0.000	0.000	0.000
96	B	96	ALA	0	-0.038	0.017	32.162	0.019	0.019	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.844	0.884	33.958	0.184	0.184	0.000	0.000	0.000	0.000
98	B	98	ILE	0	-0.024	0.002	30.853	-0.008	-0.008	0.000	0.000	0.000	0.000
99	B	99	ARG	1	0.725	0.826	34.721	0.192	0.192	0.000	0.000	0.000	0.000
100	B	100	ARG	1	0.989	0.990	36.034	0.146	0.146	0.000	0.000	0.000	0.000
101	B	101	ALA	0	-0.005	0.009	35.935	0.002	0.002	0.000	0.000	0.000	0.000
102	B	102	ARG	1	0.811	0.882	37.973	0.163	0.163	0.000	0.000	0.000	0.000
103	B	103	LYS	1	0.908	0.958	39.559	0.127	0.127	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.039	0.019	36.269	-0.009	-0.009	0.000	0.000	0.000	0.000
105	B	105	PHE	0	-0.024	-0.009	33.880	0.011	0.011	0.000	0.000	0.000	0.000
106	B	106	HIS	0	0.021	0.017	32.668	-0.020	-0.020	0.000	0.000	0.000	0.000
107	B	107	GLY	0	0.075	0.025	31.063	0.010	0.010	0.000	0.000	0.000	0.000
108	B	108	LYS	1	0.823	0.922	32.110	0.140	0.140	0.000	0.000	0.000	0.000
109	B	109	ILE	0	0.015	0.003	31.150	-0.013	-0.013	0.000	0.000	0.000	0.000
110	B	110	SER	0	-0.101	-0.064	32.656	0.005	0.005	0.000	0.000	0.000	0.000
111	B	111	ASN	0	-0.013	-0.021	33.176	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ILE	0	0.009	0.008	29.624	0.000	0.000	0.000	0.000	0.000	0.000
113	B	113	ILE	0	0.029	0.005	32.901	0.007	0.007	0.000	0.000	0.000	0.000
114	B	114	LEU	0	-0.027	-0.010	28.440	-0.011	-0.011	0.000	0.000	0.000	0.000
115	B	115	VAL	0	-0.038	-0.040	32.433	0.014	0.014	0.000	0.000	0.000	0.000
116	B	116	ASN	0	-0.033	-0.014	29.924	0.005	0.005	0.000	0.000	0.000	0.000
117	B	117	ASN	0	0.015	0.007	32.501	0.017	0.017	0.000	0.000	0.000	0.000
118	B	118	SER	0	0.010	0.004	30.932	0.011	0.011	0.000	0.000	0.000	0.000
119	B	119	PRO	0	-0.007	-0.007	27.678	-0.013	-0.013	0.000	0.000	0.000	0.000
120	B	120	LEU	0	0.038	0.023	25.101	-0.014	-0.014	0.000	0.000	0.000	0.000
121	B	121	SER	0	0.000	0.005	19.966	0.037	0.037	0.000	0.000	0.000	0.000
122	B	122	LEU	0	0.019	0.014	19.480	0.011	0.011	0.000	0.000	0.000	0.000
123	B	123	TYR	0	0.017	-0.002	21.676	0.009	0.009	0.000	0.000	0.000	0.000
124	B	124	TYR	0	0.051	0.031	22.194	0.040	0.040	0.000	0.000	0.000	0.000
125	B	125	GLY	0	-0.005	-0.014	23.937	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	126	ILE	0	-0.064	-0.015	23.847	0.016	0.016	0.000	0.000	0.000	0.000
127	B	127	ALA	0	0.001	0.002	27.437	0.006	0.006	0.000	0.000	0.000	0.000
128	B	128	LYS	1	0.919	0.931	31.111	0.115	0.115	0.000	0.000	0.000	0.000
129	B	129	GLU	-1	-0.840	-0.900	33.236	-0.135	-0.135	0.000	0.000	0.000	0.000
130	B	130	PHE	0	-0.046	-0.015	27.539	0.011	0.011	0.000	0.000	0.000	0.000
131	B	131	LYS	1	0.923	0.957	31.402	0.119	0.119	0.000	0.000	0.000	0.000
132	B	132	ALA	0	0.048	0.010	27.685	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	133	THR	0	-0.015	-0.001	27.660	0.014	0.014	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.813	0.886	28.408	0.168	0.168	0.000	0.000	0.000	0.000
135	B	135	TYR	0	0.044	0.017	27.109	0.025	0.025	0.000	0.000	0.000	0.000
136	B	136	HIS	0	0.028	0.015	29.300	-0.010	-0.010	0.000	0.000	0.000	0.000
137	B	137	SER	0	0.005	-0.014	31.536	0.011	0.011	0.000	0.000	0.000	0.000
138	B	138	LEU	0	-0.046	-0.009	32.166	0.013	0.013	0.000	0.000	0.000	0.000
139	B	139	VAL	0	-0.007	0.012	32.468	-0.008	-0.008	0.000	0.000	0.000	0.000
140	B	140	VAL	0	0.027	0.021	29.805	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ASP	-1	-0.809	-0.898	33.197	-0.176	-0.176	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.828	-0.890	36.283	-0.187	-0.187	0.000	0.000	0.000	0.000
143	B	143	VAL	0	-0.004	0.001	32.396	-0.009	-0.009	0.000	0.000	0.000	0.000
144	B	144	HIS	1	0.812	0.904	35.007	0.253	0.253	0.000	0.000	0.000	0.000
145	B	145	ARG	1	0.919	0.941	33.395	0.219	0.219	0.000	0.000	0.000	0.000
146	B	146	PRO	0	-0.001	-0.003	29.425	0.012	0.012	0.000	0.000	0.000	0.000
147	B	147	LEU	0	-0.014	0.007	27.443	-0.016	-0.016	0.000	0.000	0.000	0.000
148	B	148	ILE	0	-0.024	-0.013	29.809	0.026	0.026	0.000	0.000	0.000	0.000
149	B	149	VAL	0	0.010	0.006	30.117	-0.018	-0.018	0.000	0.000	0.000	0.000
150	B	150	ASP	-1	-0.822	-0.899	27.618	-0.321	-0.321	0.000	0.000	0.000	0.000
151	B	151	ALA	0	-0.005	0.004	29.931	0.013	0.013	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.010	0.006	31.796	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	153	SER	0	-0.045	-0.014	34.752	0.005	0.005	0.000	0.000	0.000	0.000
154	B	154	ALA	0	0.023	0.017	35.953	0.005	0.005	0.000	0.000	0.000	0.000
155	B	155	GLU	-1	-0.778	-0.871	37.137	-0.142	-0.142	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.814	-0.909	37.601	-0.156	-0.156	0.000	0.000	0.000	0.000
157	B	157	ASN	0	0.008	0.021	38.765	0.006	0.006	0.000	0.000	0.000	0.000
158	B	158	GLU	-1	-0.700	-0.827	35.509	-0.173	-0.173	0.000	0.000	0.000	0.000
159	B	159	ILE	0	0.034	0.008	31.461	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	160	MET	0	-0.042	-0.011	30.071	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	161	ALA	0	-0.016	-0.002	27.069	-0.019	-0.019	0.000	0.000	0.000	0.000
162	B	162	ILE	0	-0.036	0.006	26.838	0.028	0.028	0.000	0.000	0.000	0.000
163	B	163	HIS	1	0.915	0.939	24.661	0.326	0.326	0.000	0.000	0.000	0.000
164	B	164	HIS	0	0.024	0.036	24.789	0.032	0.032	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.851	-0.912	26.317	-0.273	-0.273	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.825	-0.921	25.334	-0.387	-0.387	0.000	0.000	0.000	0.000
167	B	167	TYR	0	-0.057	-0.018	21.866	-0.028	-0.028	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.022	0.034	17.671	0.044	0.044	0.000	0.000	0.000	0.000
169	B	169	ILE	0	-0.018	-0.004	19.013	-0.066	-0.066	0.000	0.000	0.000	0.000
170	B	170	TYR	0	0.003	-0.026	20.208	0.091	0.091	0.000	0.000	0.000	0.000
171	B	171	GLY	0	0.023	0.029	21.737	-0.041	-0.041	0.000	0.000	0.000	0.000
172	B	172	VAL	0	-0.011	0.001	22.315	0.032	0.032	0.000	0.000	0.000	0.000
173	B	173	GLN	0	-0.007	-0.044	24.873	-0.009	-0.009	0.000	0.000	0.000	0.000
174	B	174	PHE	0	-0.018	-0.022	24.740	0.010	0.010	0.000	0.000	0.000	0.000
175	B	175	HIS	0	0.027	-0.013	23.469	-0.021	-0.021	0.000	0.000	0.000	0.000
176	B	176	PRO	0	-0.053	0.001	20.281	0.037	0.037	0.000	0.000	0.000	0.000
177	B	177	GLU	-1	-0.746	-0.883	18.678	-0.314	-0.314	0.000	0.000	0.000	0.000
178	B	178	SER	0	-0.021	0.016	20.665	0.038	0.038	0.000	0.000	0.000	0.000
179	B	179	VAL	0	0.072	0.024	24.198	0.003	0.003	0.000	0.000	0.000	0.000
180	B	180	GLY	0	-0.047	-0.021	25.976	0.013	0.013	0.000	0.000	0.000	0.000
181	B	181	THR	0	-0.060	-0.056	24.903	0.010	0.010	0.000	0.000	0.000	0.000
182	B	182	SER	0	0.023	0.020	25.193	-0.008	-0.008	0.000	0.000	0.000	0.000
183	B	183	LEU	0	-0.019	-0.018	25.062	0.002	0.002	0.000	0.000	0.000	0.000
184	B	184	GLY	0	0.023	0.011	22.805	-0.024	-0.024	0.000	0.000	0.000	0.000
185	B	185	TYR	0	0.010	-0.019	16.013	-0.066	-0.066	0.000	0.000	0.000	0.000
186	B	186	LYS	1	0.943	0.982	18.766	0.148	0.148	0.000	0.000	0.000	0.000
187	B	187	ILE	0	-0.002	0.000	19.805	-0.033	-0.033	0.000	0.000	0.000	0.000
188	B	188	LEU	0	0.043	0.017	15.707	-0.056	-0.056	0.000	0.000	0.000	0.000
189	B	189	TYR	0	0.036	0.019	15.126	-0.103	-0.103	0.000	0.000	0.000	0.000
190	B	190	ASN	0	-0.078	-0.052	15.611	-0.046	-0.046	0.000	0.000	0.000	0.000
191	B	191	PHE	0	-0.001	-0.006	13.791	-0.028	-0.028	0.000	0.000	0.000	0.000
192	B	192	LEU	0	0.000	-0.002	10.149	-0.106	-0.106	0.000	0.000	0.000	0.000
193	B	193	ASN	0	-0.035	-0.020	11.974	-0.142	-0.142	0.000	0.000	0.000	0.000
194	B	194	ARG	1	0.845	0.922	13.698	0.383	0.383	0.000	0.000	0.000	0.000
195	B	195	VAL	0	-0.029	0.012	14.698	0.026	0.026	0.000	0.000	0.000	0.000

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