FMO DATABASE

FMODB ID: 1NN8Z

Calculation Name: 5J98-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J98

Chain ID: B

ChEMBL ID:

UniProt ID: A7LM73

Base Structure: X-ray

Registration Date: 2023-09-21

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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3508414.2423
FMO2-HF: Nuclear repulsion	3403141.191801
FMO2-HF: Total energy	-105273.050498
FMO2-MP2: Total energy	-105575.419178

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.
-6.105	-0.416	1.437	-3.046	-4.082	-0.018

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 : -0.050 / q_NPA : -0.045

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	ARG	1	0.845	0.947	3.515	-0.178	3.014	-0.033	-1.575	-1.585	-0.003
4	B	4	PRO	0	-0.056	-0.024	4.594	-0.973	-0.878	-0.001	-0.009	-0.085	0.000
5	B	5	GLU	-1	-0.848	-0.922	5.118	-1.610	-1.511	-0.001	-0.007	-0.091	0.000
6	B	6	GLY	0	-0.006	-0.010	2.270	-1.446	-0.849	1.111	-0.857	-0.851	-0.002
7	B	7	SER	0	-0.018	-0.032	2.861	-2.715	-1.050	0.362	-0.596	-1.432	-0.013
8	B	8	GLU	-1	-0.943	-0.967	5.138	-0.353	-0.312	-0.001	-0.002	-0.038	0.000
9	B	9	GLU	-1	-0.929	-0.956	8.772	0.611	0.611	0.000	0.000	0.000	0.000
10	B	10	ARG	1	0.797	0.892	10.413	-0.407	-0.407	0.000	0.000	0.000	0.000
11	B	11	THR	0	0.033	0.006	13.892	0.019	0.019	0.000	0.000	0.000	0.000
12	B	12	VAL	0	-0.012	-0.010	16.731	-0.011	-0.011	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.028	0.001	20.163	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	14	THR	0	-0.095	-0.086	22.967	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	15	SER	0	-0.015	-0.018	26.401	0.000	0.000	0.000	0.000	0.000	0.000
16	B	16	ASN	0	-0.016	-0.018	27.033	0.001	0.001	0.000	0.000	0.000	0.000
17	B	17	VAL	0	-0.018	-0.010	22.975	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.002	-0.011	18.332	-0.005	-0.005	0.000	0.000	0.000	0.000
19	B	19	LEU	0	-0.040	-0.013	18.382	0.007	0.007	0.000	0.000	0.000	0.000
20	B	20	GLY	0	0.026	0.030	14.205	-0.028	-0.028	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.773	-0.851	13.509	0.321	0.321	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.016	-0.013	8.488	0.002	0.002	0.000	0.000	0.000	0.000
23	B	23	ASN	0	-0.016	-0.002	10.101	0.130	0.130	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.036	-0.028	12.551	-0.078	-0.078	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.839	-0.910	15.688	0.257	0.257	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.042	-0.004	18.775	-0.018	-0.018	0.000	0.000	0.000	0.000
27	B	27	GLN	0	0.008	-0.032	21.782	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	28	ASP	-1	-0.822	-0.900	24.946	0.132	0.132	0.000	0.000	0.000	0.000
29	B	29	ILE	0	-0.050	-0.031	28.723	0.000	0.000	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.001	-0.004	31.925	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	31	SER	0	-0.035	-0.029	34.633	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	32	LYS	1	0.984	0.993	36.380	-0.065	-0.065	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.850	-0.922	33.108	0.092	0.092	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.164	-0.146	37.568	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	35	SER	0	0.058	0.033	40.025	0.001	0.001	0.000	0.000	0.000	0.000
36	B	36	PRO	0	-0.089	-0.029	41.821	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	37	THR	0	0.025	0.002	44.825	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	38	TRP	0	0.047	0.002	48.480	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	39	ASP	-1	-0.811	-0.904	46.460	0.047	0.047	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.969	0.976	47.202	-0.038	-0.038	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.030	-0.004	51.362	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	42	ALA	0	-0.045	-0.012	51.374	0.000	0.000	0.000	0.000	0.000	0.000
43	B	43	SER	0	-0.027	-0.025	51.657	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.008	0.000	53.492	0.000	0.000	0.000	0.000	0.000	0.000
45	B	45	GLU	-1	-0.861	-0.921	52.047	0.033	0.033	0.000	0.000	0.000	0.000
46	B	46	VAL	0	-0.014	-0.018	49.181	0.001	0.001	0.000	0.000	0.000	0.000
47	B	47	SER	0	-0.050	-0.027	46.149	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.856	-0.908	44.907	0.036	0.036	0.000	0.000	0.000	0.000
49	B	49	GLU	-1	-0.910	-0.980	40.432	0.050	0.050	0.000	0.000	0.000	0.000
50	B	50	TYR	0	0.018	0.002	38.803	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	PRO	0	0.070	0.050	35.204	0.004	0.004	0.000	0.000	0.000	0.000
52	B	52	MET	0	0.031	0.007	31.801	0.005	0.005	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.036	-0.006	32.803	0.003	0.003	0.000	0.000	0.000	0.000
54	B	54	THR	0	-0.046	-0.045	33.305	0.006	0.006	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.833	-0.911	30.422	0.088	0.088	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.858	0.977	28.170	-0.079	-0.079	0.000	0.000	0.000	0.000
57	B	57	TRP	0	0.025	0.003	24.152	0.004	0.004	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.062	-0.027	26.007	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	PHE	0	0.005	0.001	23.577	0.007	0.007	0.000	0.000	0.000	0.000
60	B	60	TRP	0	-0.027	-0.017	25.893	-0.016	-0.016	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.957	0.980	27.647	-0.141	-0.141	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.060	0.028	22.463	0.013	0.013	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.057	-0.024	24.546	-0.018	-0.018	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.970	1.004	23.680	-0.204	-0.204	0.000	0.000	0.000	0.000
65	B	65	TRP	0	-0.025	-0.014	20.862	-0.034	-0.034	0.000	0.000	0.000	0.000
66	B	66	GLU	-1	-0.859	-0.946	23.394	0.222	0.222	0.000	0.000	0.000	0.000
67	B	67	VAL	0	-0.007	-0.015	23.293	-0.010	-0.010	0.000	0.000	0.000	0.000
68	B	68	ASN	0	-0.085	-0.042	25.724	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	69	ASP	-1	-0.895	-0.945	28.558	0.143	0.143	0.000	0.000	0.000	0.000
70	B	70	SER	0	0.012	0.031	26.293	0.005	0.005	0.000	0.000	0.000	0.000
71	B	71	ALA	0	0.002	0.003	28.325	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	PHE	0	-0.011	-0.022	30.219	0.003	0.003	0.000	0.000	0.000	0.000
73	B	73	GLY	0	0.012	0.003	30.903	-0.009	-0.009	0.000	0.000	0.000	0.000
74	B	74	LYS	1	0.853	0.954	29.715	-0.165	-0.165	0.000	0.000	0.000	0.000
75	B	75	MET	0	-0.021	-0.022	30.440	0.006	0.006	0.000	0.000	0.000	0.000
76	B	76	LEU	0	-0.031	-0.006	25.350	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.008	0.003	28.335	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	78	GLN	0	0.059	0.064	30.972	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	79	GLU	-1	-0.926	-0.959	32.978	0.116	0.116	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.862	0.931	35.550	-0.079	-0.079	0.000	0.000	0.000	0.000
81	B	81	PHE	0	-0.004	0.025	31.632	0.002	0.002	0.000	0.000	0.000	0.000
82	B	82	PRO	0	0.006	-0.011	35.447	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.014	-0.023	36.425	0.004	0.004	0.000	0.000	0.000	0.000
84	B	84	SER	0	-0.012	-0.024	35.158	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	85	TRP	0	-0.005	-0.005	30.079	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.014	-0.012	33.962	0.000	0.000	0.000	0.000	0.000	0.000
87	B	87	GLN	0	-0.079	-0.049	36.496	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	88	MET	0	-0.018	0.007	30.367	0.002	0.002	0.000	0.000	0.000	0.000
89	B	89	ASP	-1	-0.850	-0.921	35.042	0.081	0.081	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.010	-0.006	36.738	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	91	ASN	0	0.016	0.012	39.129	0.002	0.002	0.000	0.000	0.000	0.000
92	B	92	VAL	0	0.017	-0.006	41.290	0.003	0.003	0.000	0.000	0.000	0.000
93	B	93	ASN	0	-0.011	-0.002	42.995	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ASN	0	-0.074	-0.044	39.947	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	95	ILE	0	0.016	0.000	42.371	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.008	0.012	40.743	0.000	0.000	0.000	0.000	0.000	0.000
97	B	97	ARG	1	0.902	0.960	38.429	-0.074	-0.074	0.000	0.000	0.000	0.000
98	B	98	TYR	0	-0.025	-0.032	39.915	0.004	0.004	0.000	0.000	0.000	0.000
99	B	99	THR	0	0.007	-0.013	40.620	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	100	ASN	0	-0.024	0.002	36.677	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	101	ILE	0	-0.003	0.014	32.830	0.000	0.000	0.000	0.000	0.000	0.000
102	B	102	PRO	0	0.060	0.025	32.977	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	103	ASN	0	0.084	0.028	30.371	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	104	PHE	0	0.017	-0.016	33.179	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	105	ILE	0	0.008	0.032	37.666	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	106	PRO	0	-0.034	-0.011	38.856	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	107	PHE	0	0.019	-0.009	37.805	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	108	ASN	0	-0.026	-0.011	42.633	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	ILE	0	0.019	0.019	44.889	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	110	HIS	0	0.004	0.028	44.912	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	111	GLN	0	0.002	0.011	47.162	0.004	0.004	0.000	0.000	0.000	0.000
112	B	112	TYR	0	-0.064	-0.047	47.427	0.002	0.002	0.000	0.000	0.000	0.000
113	B	113	MET	0	0.026	0.032	38.673	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	114	ARG	1	0.833	0.902	41.838	-0.056	-0.056	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.007	0.023	37.055	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.817	-0.883	35.015	0.079	0.079	0.000	0.000	0.000	0.000
117	B	117	PHE	0	-0.009	-0.028	32.424	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	118	GLU	-1	-0.909	-0.948	27.283	0.129	0.129	0.000	0.000	0.000	0.000
119	B	119	VAL	0	0.005	-0.011	26.391	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	120	LYS	1	0.809	0.908	20.079	-0.225	-0.225	0.000	0.000	0.000	0.000
121	B	121	ILE	0	-0.037	-0.027	21.309	-0.009	-0.009	0.000	0.000	0.000	0.000
122	B	122	TYR	0	-0.029	-0.036	17.381	0.012	0.012	0.000	0.000	0.000	0.000
123	B	123	VAL	0	0.028	-0.002	16.376	-0.022	-0.022	0.000	0.000	0.000	0.000
124	B	124	ASN	0	0.007	0.006	11.861	-0.067	-0.067	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.020	0.007	12.788	0.018	0.018	0.000	0.000	0.000	0.000
126	B	126	ASN	0	-0.009	-0.012	10.370	0.075	0.075	0.000	0.000	0.000	0.000
127	B	127	ASP	-1	-0.876	-0.951	8.403	0.690	0.690	0.000	0.000	0.000	0.000
128	B	128	PHE	0	-0.042	-0.011	10.408	-0.137	-0.137	0.000	0.000	0.000	0.000
129	B	129	VAL	0	-0.053	-0.012	13.945	-0.076	-0.076	0.000	0.000	0.000	0.000
130	B	130	SER	0	-0.019	-0.014	16.169	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	131	GLY	0	0.038	0.009	18.742	-0.020	-0.020	0.000	0.000	0.000	0.000
132	B	132	TRP	0	-0.012	-0.017	20.145	0.024	0.024	0.000	0.000	0.000	0.000
133	B	133	LEU	0	0.027	0.030	21.947	-0.022	-0.022	0.000	0.000	0.000	0.000
134	B	134	ILE	0	-0.016	-0.009	23.969	0.004	0.004	0.000	0.000	0.000	0.000
135	B	135	MET	0	-0.004	0.019	25.219	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	136	ALA	0	0.023	0.006	27.583	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	137	PHE	0	0.009	0.013	31.006	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	138	LEU	0	0.008	0.003	33.888	-0.004	-0.004	0.000	0.000	0.000	0.000
139	B	139	TYR	0	-0.012	-0.029	37.629	0.000	0.000	0.000	0.000	0.000	0.000
140	B	140	GLN	0	-0.018	-0.036	40.124	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	141	GLY	0	0.070	0.026	40.984	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	142	SER	0	-0.028	-0.022	42.016	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	143	GLU	-1	-0.935	-0.955	43.725	0.063	0.063	0.000	0.000	0.000	0.000
144	B	144	MET	0	-0.034	0.002	43.859	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	145	PHE	0	0.024	0.004	46.922	0.001	0.001	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.824	-0.893	45.839	0.074	0.074	0.000	0.000	0.000	0.000
147	B	147	TYR	0	0.006	-0.021	38.916	0.004	0.004	0.000	0.000	0.000	0.000
148	B	148	LYS	1	0.943	0.936	41.643	-0.074	-0.074	0.000	0.000	0.000	0.000
149	B	149	LEU	0	0.000	-0.008	41.485	0.003	0.003	0.000	0.000	0.000	0.000
150	B	150	ARG	1	0.825	0.891	39.711	-0.079	-0.079	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.869	0.930	37.158	-0.098	-0.098	0.000	0.000	0.000	0.000
152	B	152	ASN	0	0.025	0.051	35.793	0.008	0.008	0.000	0.000	0.000	0.000
153	B	153	PRO	0	0.120	0.059	31.674	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	154	ALA	0	-0.045	-0.029	33.223	0.003	0.003	0.000	0.000	0.000	0.000
155	B	155	ALA	0	-0.044	-0.025	35.473	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	156	LEU	0	0.041	-0.003	31.387	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	157	MET	0	-0.062	-0.012	28.649	0.005	0.005	0.000	0.000	0.000	0.000
158	B	158	GLN	0	-0.049	-0.029	32.792	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	159	MET	0	-0.059	0.017	34.130	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	160	PRO	0	0.009	0.020	32.627	0.006	0.006	0.000	0.000	0.000	0.000
161	B	161	HIS	1	0.860	0.921	27.540	-0.155	-0.155	0.000	0.000	0.000	0.000
162	B	162	VAL	0	0.034	0.039	23.973	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	163	LEU	0	-0.055	-0.045	22.996	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	164	VAL	0	0.032	0.023	17.983	0.009	0.009	0.000	0.000	0.000	0.000
165	B	165	ASN	0	0.025	0.012	17.183	-0.010	-0.010	0.000	0.000	0.000	0.000
166	B	166	VAL	0	0.019	-0.004	16.056	0.043	0.043	0.000	0.000	0.000	0.000
167	B	167	GLY	0	0.008	-0.001	14.552	0.050	0.050	0.000	0.000	0.000	0.000
168	B	168	ALA	0	-0.065	-0.032	12.445	0.021	0.021	0.000	0.000	0.000	0.000
169	B	169	ALA	0	-0.004	0.000	11.038	0.061	0.061	0.000	0.000	0.000	0.000
170	B	170	ASN	0	-0.035	0.006	12.992	0.031	0.031	0.000	0.000	0.000	0.000
171	B	171	GLU	-1	-0.718	-0.866	13.544	0.493	0.493	0.000	0.000	0.000	0.000
172	B	172	ALA	0	-0.015	-0.022	17.178	-0.014	-0.014	0.000	0.000	0.000	0.000
173	B	173	THR	0	0.004	0.010	20.880	-0.008	-0.008	0.000	0.000	0.000	0.000
174	B	174	LEU	0	-0.037	-0.011	23.930	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	175	LYS	1	0.963	0.986	27.565	-0.124	-0.124	0.000	0.000	0.000	0.000
176	B	176	ILE	0	-0.005	-0.018	30.197	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	177	PRO	0	0.001	0.017	33.589	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	178	TYR	0	-0.002	-0.044	36.477	0.001	0.001	0.000	0.000	0.000	0.000
179	B	179	ARG	1	0.816	0.931	39.484	-0.077	-0.077	0.000	0.000	0.000	0.000
180	B	180	TYR	0	0.043	0.027	42.173	0.001	0.001	0.000	0.000	0.000	0.000
181	B	181	VAL	0	0.015	0.011	44.920	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	182	ARG	1	0.948	0.987	47.799	-0.057	-0.057	0.000	0.000	0.000	0.000
183	B	183	PRO	0	0.015	0.042	46.988	0.003	0.003	0.000	0.000	0.000	0.000
184	B	184	PHE	0	0.025	0.010	45.834	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	MET	0	-0.011	0.011	39.940	0.001	0.001	0.000	0.000	0.000	0.000
186	B	186	ARG	1	0.970	0.983	45.545	-0.051	-0.051	0.000	0.000	0.000	0.000
187	B	187	CYS	0	0.045	0.025	44.168	0.004	0.004	0.000	0.000	0.000	0.000
188	B	188	LYS	1	0.891	0.966	44.758	-0.048	-0.048	0.000	0.000	0.000	0.000
189	B	189	ASP	-1	-0.887	-0.948	47.450	0.058	0.058	0.000	0.000	0.000	0.000
190	B	190	ILE	0	-0.026	-0.006	50.284	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	191	LEU	0	-0.069	-0.048	53.127	0.001	0.001	0.000	0.000	0.000	0.000
192	B	192	ARG	1	0.978	0.996	52.835	-0.048	-0.048	0.000	0.000	0.000	0.000
193	B	193	GLY	0	-0.039	-0.018	56.797	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	194	ASP	-1	-0.805	-0.899	60.195	0.034	0.034	0.000	0.000	0.000	0.000
195	B	195	ASN	0	-0.040	-0.033	63.449	0.001	0.001	0.000	0.000	0.000	0.000
196	B	196	LEU	0	-0.042	-0.012	66.137	0.000	0.000	0.000	0.000	0.000	0.000
197	B	197	ILE	0	-0.004	0.013	61.160	0.001	0.001	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.014	-0.016	57.547	0.001	0.001	0.000	0.000	0.000	0.000
199	B	199	GLY	0	0.020	0.011	57.031	0.001	0.001	0.000	0.000	0.000	0.000
200	B	200	VAL	0	0.000	-0.005	52.195	0.000	0.000	0.000	0.000	0.000	0.000
201	B	201	THR	0	-0.080	-0.051	48.595	0.000	0.000	0.000	0.000	0.000	0.000
202	B	202	GLU	-1	-0.788	-0.862	45.002	0.073	0.073	0.000	0.000	0.000	0.000
203	B	203	PRO	0	0.001	0.005	44.056	0.000	0.000	0.000	0.000	0.000	0.000
204	B	204	LEU	0	-0.003	-0.006	39.848	0.004	0.004	0.000	0.000	0.000	0.000
205	B	205	ASN	0	-0.016	-0.013	40.427	0.008	0.008	0.000	0.000	0.000	0.000
206	B	206	MET	0	0.032	0.021	37.013	-0.004	-0.004	0.000	0.000	0.000	0.000
207	B	207	GLY	0	0.014	0.002	38.800	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	208	VAL	0	-0.059	0.008	36.000	0.000	0.000	0.000	0.000	0.000	0.000
209	B	209	LEU	0	-0.008	-0.001	29.255	0.001	0.001	0.000	0.000	0.000	0.000
210	B	210	PHE	0	0.012	-0.016	31.998	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	211	VAL	0	0.021	0.003	25.718	0.008	0.008	0.000	0.000	0.000	0.000
212	B	212	GLU	-1	-0.837	-0.938	28.426	0.137	0.137	0.000	0.000	0.000	0.000
213	B	213	VAL	0	-0.018	0.010	26.125	0.015	0.015	0.000	0.000	0.000	0.000
214	B	214	LEU	0	-0.035	-0.008	25.336	-0.014	-0.014	0.000	0.000	0.000	0.000
215	B	215	ILE	0	-0.017	-0.031	24.098	-0.014	-0.014	0.000	0.000	0.000	0.000
216	B	216	PRO	0	-0.047	-0.029	24.409	0.016	0.016	0.000	0.000	0.000	0.000
217	B	217	PHE	0	0.051	0.015	18.220	0.004	0.004	0.000	0.000	0.000	0.000
218	B	218	ARG	1	0.941	0.969	21.532	-0.225	-0.225	0.000	0.000	0.000	0.000
219	B	219	THR	0	0.005	-0.004	18.793	0.038	0.038	0.000	0.000	0.000	0.000
220	B	220	SER	0	0.044	0.026	18.960	-0.040	-0.040	0.000	0.000	0.000	0.000
221	B	221	ALA	0	0.038	0.004	20.677	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	ALA	0	-0.006	0.008	20.214	-0.015	-0.015	0.000	0.000	0.000	0.000
223	B	223	SER	0	0.038	0.007	22.215	0.019	0.019	0.000	0.000	0.000	0.000
224	B	224	SER	0	-0.010	-0.008	18.756	0.000	0.000	0.000	0.000	0.000	0.000
225	B	225	ALA	0	0.006	0.019	17.507	0.046	0.046	0.000	0.000	0.000	0.000
226	B	226	PRO	0	0.064	0.022	15.348	-0.051	-0.051	0.000	0.000	0.000	0.000
227	B	227	LYS	1	0.853	0.931	18.657	-0.264	-0.264	0.000	0.000	0.000	0.000
228	B	228	SER	0	0.016	-0.008	20.369	-0.037	-0.037	0.000	0.000	0.000	0.000
229	B	229	LEU	0	-0.008	0.005	15.992	0.046	0.046	0.000	0.000	0.000	0.000
230	B	230	ASP	-1	-0.885	-0.936	19.011	0.263	0.263	0.000	0.000	0.000	0.000
231	B	231	VAL	0	-0.036	-0.020	19.472	0.030	0.030	0.000	0.000	0.000	0.000
232	B	232	SER	0	-0.019	-0.006	20.486	-0.022	-0.022	0.000	0.000	0.000	0.000
233	B	233	LEU	0	-0.014	-0.004	22.117	0.006	0.006	0.000	0.000	0.000	0.000
234	B	234	PHE	0	0.042	0.012	20.636	-0.010	-0.010	0.000	0.000	0.000	0.000
235	B	235	VAL	0	-0.018	-0.010	24.947	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.942	0.996	27.145	-0.112	-0.112	0.000	0.000	0.000	0.000
237	B	237	MET	0	-0.078	-0.038	29.758	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	THR	0	0.045	0.035	32.401	0.000	0.000	0.000	0.000	0.000	0.000
239	B	239	ASN	0	-0.009	-0.016	33.896	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	240	ALA	0	-0.028	-0.020	37.009	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	241	LYS	1	0.891	0.955	38.792	-0.053	-0.053	0.000	0.000	0.000	0.000
242	B	242	PHE	0	-0.006	-0.017	39.122	0.003	0.003	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.026	0.026	44.793	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	244	GLY	0	0.035	0.016	48.590	0.002	0.002	0.000	0.000	0.000	0.000
245	B	245	MET	0	0.029	0.014	49.695	0.001	0.001	0.000	0.000	0.000	0.000
246	B	246	VAL	0	-0.073	-0.044	50.429	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	247	ASP	-1	-0.819	-0.913	50.686	0.036	0.036	0.000	0.000	0.000	0.000
248	B	248	GLY	0	-0.003	-0.009	48.670	0.001	0.001	0.000	0.000	0.000	0.000
249	B	249	SER	0	-0.083	-0.054	49.000	0.003	0.003	0.000	0.000	0.000	0.000
250	B	250	ILE	0	-0.029	0.000	51.677	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	251	ALA	0	-0.008	-0.002	50.976	0.000	0.000	0.000	0.000	0.000	0.000
252	B	252	LEU	0	0.006	-0.003	50.034	0.001	0.001	0.000	0.000	0.000	0.000
253	B	253	LEU	0	-0.026	-0.011	43.359	0.001	0.001	0.000	0.000	0.000	0.000
254	B	254	SER	0	0.000	0.000	47.445	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	255	LYS	1	0.939	0.968	43.494	-0.071	-0.071	0.000	0.000	0.000	0.000
256	B	256	PRO	0	0.015	0.022	41.227	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	257	ILE	0	0.001	-0.006	43.817	0.002	0.002	0.000	0.000	0.000	0.000
258	B	258	ALA	0	0.012	0.011	40.859	0.002	0.002	0.000	0.000	0.000	0.000
259	B	259	LEU	0	0.002	-0.001	38.380	-0.004	-0.004	0.000	0.000	0.000	0.000
260	B	260	PRO	0	0.017	0.015	39.644	0.003	0.003	0.000	0.000	0.000	0.000

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