FMO DATABASE

FMODB ID: 3Q51L

Calculation Name: 5EFT-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EFT

Chain ID: B

ChEMBL ID:

UniProt ID: B6SCH3

Base Structure: X-ray

Registration Date: 2023-06-20

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	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3730639.317026
FMO2-HF: Nuclear repulsion	3624772.146787
FMO2-HF: Total energy	-105867.170239
FMO2-MP2: Total energy	-106179.789784

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:4:LEU)

Summations of interaction energy for fragment #1(B:4:LEU)

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.
-5.78	-3.179	-0.003	-1.185	-1.414	0.003

Interaction energy analysis for fragmet #1(B:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.027

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	6	ARG	1	0.821	0.908	3.364	0.435	2.145	-0.012	-0.760	-0.938	0.000
4	B	7	ARG	1	0.774	0.867	4.289	-0.012	0.124	-0.001	-0.024	-0.111	0.000
5	B	8	THR	0	0.027	0.027	6.935	-0.383	-0.383	0.000	0.000	0.000	0.000
6	B	9	PHE	0	0.042	0.009	10.476	0.117	0.117	0.000	0.000	0.000	0.000
7	B	10	GLY	0	0.046	0.020	13.238	-0.015	-0.015	0.000	0.000	0.000	0.000
8	B	11	SER	0	-0.092	-0.045	10.137	0.105	0.105	0.000	0.000	0.000	0.000
9	B	12	TYR	0	0.024	0.008	11.595	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	13	LYS	1	0.968	0.986	3.612	-8.732	-7.977	0.010	-0.401	-0.365	0.003
11	B	14	ILE	0	-0.029	-0.014	10.220	-0.258	-0.258	0.000	0.000	0.000	0.000
12	B	15	GLU	-1	-0.886	-0.938	7.963	1.619	1.619	0.000	0.000	0.000	0.000
13	B	16	GLU	-1	-0.830	-0.900	11.784	0.286	0.286	0.000	0.000	0.000	0.000
14	B	17	LEU	0	0.012	0.022	14.697	-0.040	-0.040	0.000	0.000	0.000	0.000
15	B	18	THR	0	0.010	-0.022	16.875	0.010	0.010	0.000	0.000	0.000	0.000
16	B	19	ILE	0	-0.026	-0.001	19.776	-0.023	-0.023	0.000	0.000	0.000	0.000
17	B	43	LYS	1	0.919	0.959	23.639	-0.180	-0.180	0.000	0.000	0.000	0.000
18	B	44	LYS	1	0.895	0.938	16.970	-0.316	-0.316	0.000	0.000	0.000	0.000
19	B	45	ILE	0	-0.043	-0.022	19.570	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	46	PRO	0	0.038	0.037	16.765	0.013	0.013	0.000	0.000	0.000	0.000
21	B	47	LEU	0	-0.031	-0.022	13.802	-0.062	-0.062	0.000	0.000	0.000	0.000
22	B	48	LEU	0	-0.006	0.009	13.618	0.106	0.106	0.000	0.000	0.000	0.000
23	B	49	ASP	-1	-0.807	-0.876	8.785	0.886	0.886	0.000	0.000	0.000	0.000
24	B	50	ASP	-1	-0.818	-0.947	12.175	0.443	0.443	0.000	0.000	0.000	0.000
25	B	51	GLY	0	0.057	0.032	12.605	0.018	0.018	0.000	0.000	0.000	0.000
26	B	52	ILE	0	-0.063	-0.033	13.249	-0.067	-0.067	0.000	0.000	0.000	0.000
27	B	53	PHE	0	-0.006	0.000	14.622	-0.046	-0.046	0.000	0.000	0.000	0.000
28	B	54	GLU	-1	-0.826	-0.936	10.798	0.020	0.020	0.000	0.000	0.000	0.000
29	B	55	LEU	0	-0.010	0.012	14.265	-0.046	-0.046	0.000	0.000	0.000	0.000
30	B	56	LEU	0	0.004	-0.012	16.460	-0.029	-0.029	0.000	0.000	0.000	0.000
31	B	57	ASN	0	0.003	0.008	16.304	-0.019	-0.019	0.000	0.000	0.000	0.000
32	B	58	TYR	0	0.002	-0.021	10.803	-0.073	-0.073	0.000	0.000	0.000	0.000
33	B	59	LEU	0	0.009	0.009	17.776	-0.009	-0.009	0.000	0.000	0.000	0.000
34	B	60	ILE	0	0.000	0.011	21.168	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	61	ASP	-1	-0.847	-0.902	18.981	-0.127	-0.127	0.000	0.000	0.000	0.000
36	B	62	GLY	0	0.045	0.047	21.448	-0.012	-0.012	0.000	0.000	0.000	0.000
37	B	63	THR	0	-0.071	-0.028	15.941	-0.020	-0.020	0.000	0.000	0.000	0.000
38	B	64	ASN	0	0.017	0.013	19.076	0.029	0.029	0.000	0.000	0.000	0.000
39	B	65	PHE	0	0.016	0.015	14.813	-0.032	-0.032	0.000	0.000	0.000	0.000
40	B	66	ASN	0	-0.015	-0.014	15.064	-0.041	-0.041	0.000	0.000	0.000	0.000
41	B	67	LYS	1	0.900	0.959	14.293	0.179	0.179	0.000	0.000	0.000	0.000
42	B	68	THR	0	-0.005	0.002	12.790	-0.023	-0.023	0.000	0.000	0.000	0.000
43	B	69	CYS	0	-0.054	-0.019	7.530	-0.013	-0.013	0.000	0.000	0.000	0.000
44	B	70	TYR	0	0.063	0.023	8.278	0.099	0.099	0.000	0.000	0.000	0.000
45	B	71	CYS	0	0.004	0.040	10.942	0.048	0.048	0.000	0.000	0.000	0.000
46	B	72	GLY	0	0.060	0.031	10.614	-0.028	-0.028	0.000	0.000	0.000	0.000
47	B	73	PHE	0	-0.024	-0.007	6.569	0.032	0.032	0.000	0.000	0.000	0.000
48	B	74	ASN	0	0.004	0.017	12.732	-0.038	-0.038	0.000	0.000	0.000	0.000
49	B	75	TYR	0	0.071	0.000	12.245	0.067	0.067	0.000	0.000	0.000	0.000
50	B	76	SER	0	-0.043	-0.028	17.983	-0.010	-0.010	0.000	0.000	0.000	0.000
51	B	77	HIS	0	-0.010	-0.026	16.053	-0.015	-0.015	0.000	0.000	0.000	0.000
52	B	78	LEU	0	-0.055	-0.016	16.799	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	79	PRO	0	0.071	0.016	20.777	-0.014	-0.014	0.000	0.000	0.000	0.000
54	B	80	ASN	0	-0.011	-0.009	23.665	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	81	LEU	0	0.027	0.034	16.027	-0.009	-0.009	0.000	0.000	0.000	0.000
56	B	82	GLU	-1	-0.866	-0.947	19.028	-0.046	-0.046	0.000	0.000	0.000	0.000
57	B	83	ARG	1	0.865	0.902	20.350	-0.054	-0.054	0.000	0.000	0.000	0.000
58	B	84	ASP	-1	-0.729	-0.836	23.843	0.049	0.049	0.000	0.000	0.000	0.000
59	B	85	PHE	0	-0.009	-0.017	17.209	0.000	0.000	0.000	0.000	0.000	0.000
60	B	86	ASN	0	0.033	0.016	20.957	-0.018	-0.018	0.000	0.000	0.000	0.000
61	B	87	ILE	0	0.028	0.024	23.061	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	88	ALA	0	0.011	0.008	23.490	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	89	SER	0	-0.025	-0.058	20.949	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	90	LEU	0	-0.039	0.004	23.480	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	91	TYR	0	0.079	0.045	26.753	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	92	VAL	0	-0.050	-0.025	24.388	0.002	0.002	0.000	0.000	0.000	0.000
67	B	93	ARG	1	0.797	0.896	24.248	0.070	0.070	0.000	0.000	0.000	0.000
68	B	94	GLU	-1	-0.872	-0.949	26.712	-0.026	-0.026	0.000	0.000	0.000	0.000
69	B	95	ASN	0	0.011	0.007	30.070	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	96	PHE	0	0.007	-0.020	26.996	0.000	0.000	0.000	0.000	0.000	0.000
71	B	97	GLU	-1	-0.829	-0.886	28.462	-0.063	-0.063	0.000	0.000	0.000	0.000
72	B	98	ILE	0	0.059	0.041	31.068	0.000	0.000	0.000	0.000	0.000	0.000
73	B	99	CYS	0	-0.115	-0.061	31.981	0.003	0.003	0.000	0.000	0.000	0.000
74	B	100	THR	0	-0.109	-0.084	29.695	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	101	ASP	-1	-0.871	-0.918	32.811	-0.043	-0.043	0.000	0.000	0.000	0.000
76	B	102	GLN	0	-0.121	-0.055	35.211	0.000	0.000	0.000	0.000	0.000	0.000
77	B	103	LEU	0	-0.057	-0.030	33.385	0.002	0.002	0.000	0.000	0.000	0.000
78	B	104	ASP	-1	-0.876	-0.919	35.062	-0.056	-0.056	0.000	0.000	0.000	0.000
79	B	105	LEU	0	-0.019	-0.048	29.653	0.002	0.002	0.000	0.000	0.000	0.000
80	B	106	ALA	0	0.027	0.024	30.097	-0.007	-0.007	0.000	0.000	0.000	0.000
81	B	107	ASN	0	-0.024	-0.014	30.665	-0.010	-0.010	0.000	0.000	0.000	0.000
82	B	108	TYR	0	-0.108	-0.073	29.339	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	109	VAL	0	-0.017	-0.019	23.780	-0.010	-0.010	0.000	0.000	0.000	0.000
84	B	110	ARG	1	0.805	0.883	19.413	0.104	0.104	0.000	0.000	0.000	0.000
85	B	111	GLN	0	0.022	0.015	22.186	-0.027	-0.027	0.000	0.000	0.000	0.000
86	B	112	PRO	0	-0.035	-0.007	17.364	0.002	0.002	0.000	0.000	0.000	0.000
87	B	113	ASN	0	-0.044	-0.050	18.805	0.011	0.011	0.000	0.000	0.000	0.000
88	B	114	ILE	0	0.037	0.036	19.421	-0.008	-0.008	0.000	0.000	0.000	0.000
89	B	115	SER	0	-0.041	-0.024	22.386	0.021	0.021	0.000	0.000	0.000	0.000
90	B	116	ILE	0	0.007	0.012	22.570	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	117	LYS	1	0.782	0.863	26.592	-0.021	-0.021	0.000	0.000	0.000	0.000
92	B	118	SER	0	-0.019	0.005	29.623	0.005	0.005	0.000	0.000	0.000	0.000
93	B	119	PRO	0	-0.001	-0.014	31.723	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	120	ASP	-1	-0.773	-0.891	33.154	0.045	0.045	0.000	0.000	0.000	0.000
95	B	121	PHE	0	0.001	-0.005	23.427	0.001	0.001	0.000	0.000	0.000	0.000
96	B	122	THR	0	0.014	0.001	29.057	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	123	VAL	0	0.030	0.021	24.325	0.006	0.006	0.000	0.000	0.000	0.000
98	B	124	CYS	0	-0.080	-0.028	26.627	-0.007	-0.007	0.000	0.000	0.000	0.000
99	B	125	LEU	0	0.005	0.000	24.374	0.002	0.002	0.000	0.000	0.000	0.000
100	B	126	GLU	-1	-0.908	-0.964	25.715	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	127	TYR	0	0.019	0.003	26.155	-0.014	-0.014	0.000	0.000	0.000	0.000
102	B	128	VAL	0	0.025	0.002	26.600	0.008	0.008	0.000	0.000	0.000	0.000
103	B	129	LEU	0	0.023	0.032	28.424	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	130	LYS	1	0.933	0.961	24.712	0.116	0.116	0.000	0.000	0.000	0.000
105	B	131	THR	0	-0.023	-0.024	28.604	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	132	VAL	0	0.018	0.017	30.106	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	133	VAL	0	-0.049	-0.001	24.063	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	160	GLN	0	0.017	-0.003	37.440	0.001	0.001	0.000	0.000	0.000	0.000
109	B	161	GLU	-1	-0.875	-0.922	34.605	-0.040	-0.040	0.000	0.000	0.000	0.000
110	B	162	THR	0	-0.008	-0.018	31.248	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	163	LYS	1	0.859	0.949	31.573	0.042	0.042	0.000	0.000	0.000	0.000
112	B	164	PHE	0	-0.012	-0.004	29.975	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	165	VAL	0	0.038	0.024	29.237	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	166	GLU	-1	-0.820	-0.898	29.927	0.024	0.024	0.000	0.000	0.000	0.000
115	B	167	MET	0	0.065	0.053	26.202	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	168	SER	0	-0.012	-0.015	30.001	0.006	0.006	0.000	0.000	0.000	0.000
117	B	169	LEU	0	0.000	0.008	25.832	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	170	LEU	0	-0.028	-0.013	28.144	0.001	0.001	0.000	0.000	0.000	0.000
119	B	171	PRO	0	0.007	0.015	31.869	0.005	0.005	0.000	0.000	0.000	0.000
120	B	172	LEU	0	-0.036	-0.035	33.566	0.001	0.001	0.000	0.000	0.000	0.000
121	B	173	LEU	0	-0.074	-0.038	37.153	0.000	0.000	0.000	0.000	0.000	0.000
122	B	174	ASN	0	-0.066	-0.031	39.971	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	175	ARG	1	0.780	0.860	35.940	-0.036	-0.036	0.000	0.000	0.000	0.000
124	B	176	GLU	-1	-0.896	-0.952	41.559	0.015	0.015	0.000	0.000	0.000	0.000
125	B	177	SER	0	-0.068	-0.047	43.854	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	178	GLU	-1	-0.864	-0.921	40.021	0.031	0.031	0.000	0.000	0.000	0.000
127	B	179	GLU	-1	-0.923	-0.966	43.110	0.016	0.016	0.000	0.000	0.000	0.000
128	B	180	SER	0	-0.095	-0.035	45.230	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	181	LEU	0	-0.033	-0.019	38.507	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	182	THR	0	-0.029	-0.030	38.510	0.001	0.001	0.000	0.000	0.000	0.000
131	B	183	GLU	-1	-0.887	-0.945	37.299	0.013	0.013	0.000	0.000	0.000	0.000
132	B	184	GLU	-1	-0.830	-0.911	34.968	0.002	0.002	0.000	0.000	0.000	0.000
133	B	185	ILE	0	-0.022	-0.002	33.772	0.002	0.002	0.000	0.000	0.000	0.000
134	B	186	LEU	0	0.035	0.014	33.938	0.005	0.005	0.000	0.000	0.000	0.000
135	B	187	GLU	-1	-0.964	-0.971	31.446	0.017	0.017	0.000	0.000	0.000	0.000
136	B	188	GLY	0	0.015	-0.002	29.835	0.004	0.004	0.000	0.000	0.000	0.000
137	B	189	GLU	-1	-0.774	-0.845	29.028	0.041	0.041	0.000	0.000	0.000	0.000
138	B	190	GLY	0	0.014	0.000	29.577	0.009	0.009	0.000	0.000	0.000	0.000
139	B	191	ALA	0	-0.009	0.004	26.533	0.011	0.011	0.000	0.000	0.000	0.000
140	B	192	VAL	0	0.002	-0.011	25.112	0.012	0.012	0.000	0.000	0.000	0.000
141	B	193	VAL	0	0.001	0.004	24.979	0.018	0.018	0.000	0.000	0.000	0.000
142	B	194	ASN	0	-0.055	-0.041	25.877	0.024	0.024	0.000	0.000	0.000	0.000
143	B	195	VAL	0	0.026	0.011	20.032	0.022	0.022	0.000	0.000	0.000	0.000
144	B	196	LEU	0	0.005	0.002	20.940	0.031	0.031	0.000	0.000	0.000	0.000
145	B	197	LYS	1	0.791	0.884	22.176	-0.071	-0.071	0.000	0.000	0.000	0.000
146	B	198	LEU	0	-0.040	-0.007	20.020	0.026	0.026	0.000	0.000	0.000	0.000
147	B	199	PHE	0	-0.012	0.001	14.680	0.039	0.039	0.000	0.000	0.000	0.000
148	B	200	ILE	0	0.015	0.006	18.098	0.049	0.049	0.000	0.000	0.000	0.000
149	B	201	LYS	1	0.867	0.928	20.370	-0.171	-0.171	0.000	0.000	0.000	0.000
150	B	202	GLY	0	0.030	0.017	16.508	0.014	0.014	0.000	0.000	0.000	0.000
151	B	203	PHE	0	-0.014	-0.004	16.181	0.051	0.051	0.000	0.000	0.000	0.000
152	B	204	LEU	0	-0.047	-0.029	17.184	0.029	0.029	0.000	0.000	0.000	0.000
153	B	205	MET	0	-0.026	0.010	17.781	-0.018	-0.018	0.000	0.000	0.000	0.000
154	B	206	HIS	0	0.036	0.029	11.497	0.140	0.140	0.000	0.000	0.000	0.000
155	B	207	LEU	0	-0.001	0.011	15.472	0.023	0.023	0.000	0.000	0.000	0.000
156	B	208	GLY	0	-0.014	-0.016	17.964	-0.016	-0.016	0.000	0.000	0.000	0.000
157	B	209	GLU	-1	-0.973	-0.981	15.905	0.448	0.448	0.000	0.000	0.000	0.000
158	B	210	ASN	0	-0.090	-0.042	13.572	0.071	0.071	0.000	0.000	0.000	0.000
159	B	211	PRO	0	-0.038	-0.017	16.258	0.023	0.023	0.000	0.000	0.000	0.000
160	B	212	ASN	0	0.065	0.031	14.450	-0.022	-0.022	0.000	0.000	0.000	0.000
161	B	213	SER	0	0.011	0.011	17.924	-0.035	-0.035	0.000	0.000	0.000	0.000
162	B	214	TYR	0	-0.060	-0.080	16.955	-0.068	-0.068	0.000	0.000	0.000	0.000
163	B	215	ASP	-1	-0.730	-0.858	18.673	0.448	0.448	0.000	0.000	0.000	0.000
164	B	216	ARG	1	0.903	0.964	20.883	-0.269	-0.269	0.000	0.000	0.000	0.000
165	B	217	GLN	0	-0.083	-0.043	22.130	-0.022	-0.022	0.000	0.000	0.000	0.000
166	B	218	LEU	0	-0.019	0.007	17.568	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	219	THR	0	0.008	-0.001	21.806	-0.008	-0.008	0.000	0.000	0.000	0.000
168	B	220	VAL	0	0.012	0.008	21.940	0.020	0.020	0.000	0.000	0.000	0.000
169	B	221	GLU	-1	-0.805	-0.888	23.196	0.170	0.170	0.000	0.000	0.000	0.000
170	B	222	LYS	1	0.899	0.963	19.305	-0.208	-0.208	0.000	0.000	0.000	0.000
171	B	223	TYR	0	0.058	0.031	16.065	-0.011	-0.011	0.000	0.000	0.000	0.000
172	B	224	ARG	1	0.801	0.926	22.635	-0.138	-0.138	0.000	0.000	0.000	0.000
173	B	225	PRO	0	0.042	0.024	24.582	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	226	LEU	0	0.035	0.028	20.556	-0.010	-0.010	0.000	0.000	0.000	0.000
175	B	227	LEU	0	-0.010	-0.005	24.754	-0.009	-0.009	0.000	0.000	0.000	0.000
176	B	228	VAL	0	-0.001	-0.009	27.145	-0.008	-0.008	0.000	0.000	0.000	0.000
177	B	229	SER	0	0.012	-0.003	28.210	-0.011	-0.011	0.000	0.000	0.000	0.000
178	B	230	ILE	0	-0.034	0.001	24.655	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	231	VAL	0	-0.058	-0.035	29.275	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	232	GLY	0	0.006	-0.014	32.363	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	233	TYR	0	0.013	-0.011	32.005	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	234	GLU	-1	-0.785	-0.850	31.490	0.081	0.081	0.000	0.000	0.000	0.000
183	B	235	TYR	0	-0.067	-0.026	34.514	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	236	LEU	0	-0.064	-0.058	37.522	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	237	VAL	0	0.037	0.027	36.043	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	238	GLY	0	0.043	0.039	36.931	0.004	0.004	0.000	0.000	0.000	0.000
187	B	239	THR	0	-0.015	-0.026	33.688	0.005	0.005	0.000	0.000	0.000	0.000
188	B	240	THR	0	-0.057	-0.037	30.139	0.001	0.001	0.000	0.000	0.000	0.000
189	B	241	VAL	0	-0.036	-0.023	32.602	0.002	0.002	0.000	0.000	0.000	0.000
190	B	242	PRO	0	-0.094	-0.018	34.034	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	243	GLU	-1	-0.758	-0.882	37.116	0.040	0.040	0.000	0.000	0.000	0.000
192	B	244	LYS	1	0.869	0.938	40.067	-0.047	-0.047	0.000	0.000	0.000	0.000
193	B	245	LYS	1	0.828	0.899	37.759	-0.062	-0.062	0.000	0.000	0.000	0.000
194	B	246	ILE	0	0.078	0.044	35.306	0.001	0.001	0.000	0.000	0.000	0.000
195	B	247	ASN	0	0.011	0.017	30.152	0.006	0.006	0.000	0.000	0.000	0.000
196	B	248	HIS	0	0.059	0.019	32.679	0.000	0.000	0.000	0.000	0.000	0.000
197	B	249	ILE	0	0.025	0.022	27.198	0.004	0.004	0.000	0.000	0.000	0.000
198	B	250	TYR	0	0.023	0.000	24.946	0.000	0.000	0.000	0.000	0.000	0.000
199	B	251	TYR	0	0.024	-0.013	29.220	0.002	0.002	0.000	0.000	0.000	0.000
200	B	252	GLN	0	0.006	0.010	31.331	-0.006	-0.006	0.000	0.000	0.000	0.000
201	B	253	LEU	0	-0.008	-0.001	24.874	0.001	0.001	0.000	0.000	0.000	0.000
202	B	254	ALA	0	0.011	0.022	28.260	0.003	0.003	0.000	0.000	0.000	0.000
203	B	255	THR	0	-0.035	-0.025	29.885	-0.010	-0.010	0.000	0.000	0.000	0.000
204	B	256	PHE	0	-0.035	-0.023	30.961	-0.007	-0.007	0.000	0.000	0.000	0.000
205	B	257	ASP	-1	-0.835	-0.921	27.396	0.153	0.153	0.000	0.000	0.000	0.000
206	B	258	ASN	0	0.015	-0.008	26.981	0.012	0.012	0.000	0.000	0.000	0.000
207	B	259	TYR	0	-0.039	-0.036	26.430	0.000	0.000	0.000	0.000	0.000	0.000
208	B	260	PRO	0	0.032	0.018	25.112	0.018	0.018	0.000	0.000	0.000	0.000
209	B	261	PHE	0	0.044	0.005	17.097	-0.009	-0.009	0.000	0.000	0.000	0.000
210	B	262	ASP	-1	-0.862	-0.929	22.649	0.251	0.251	0.000	0.000	0.000	0.000
211	B	263	LEU	0	-0.019	-0.022	24.248	-0.011	-0.011	0.000	0.000	0.000	0.000
212	B	264	LEU	0	0.001	0.000	23.168	-0.011	-0.011	0.000	0.000	0.000	0.000
213	B	265	ARG	1	0.747	0.861	18.975	-0.418	-0.418	0.000	0.000	0.000	0.000
214	B	266	PHE	0	-0.055	-0.030	24.601	-0.012	-0.012	0.000	0.000	0.000	0.000
215	B	267	GLN	0	0.035	0.023	27.935	-0.012	-0.012	0.000	0.000	0.000	0.000
216	B	268	LEU	0	0.024	0.013	24.599	-0.013	-0.013	0.000	0.000	0.000	0.000
217	B	269	SER	0	-0.026	-0.024	28.534	-0.011	-0.011	0.000	0.000	0.000	0.000
218	B	270	SER	0	-0.048	-0.017	30.113	-0.013	-0.013	0.000	0.000	0.000	0.000
219	B	271	LEU	0	-0.034	0.005	29.931	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	272	ILE	0	0.005	0.008	33.647	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	273	SER	0	0.002	-0.007	36.252	0.002	0.002	0.000	0.000	0.000	0.000
222	B	274	THR	0	0.001	-0.011	38.244	0.002	0.002	0.000	0.000	0.000	0.000
223	B	275	PRO	0	0.038	0.030	39.683	-0.004	-0.004	0.000	0.000	0.000	0.000
224	B	276	THR	0	0.053	0.015	43.177	0.000	0.000	0.000	0.000	0.000	0.000
225	B	277	SER	0	0.052	0.027	45.936	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	278	ILE	0	-0.040	-0.012	40.811	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	279	LEU	0	0.013	-0.008	40.763	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	280	GLU	-1	-0.914	-0.943	43.728	0.048	0.048	0.000	0.000	0.000	0.000
229	B	281	ARG	1	0.943	0.973	43.979	-0.062	-0.062	0.000	0.000	0.000	0.000
230	B	282	ILE	0	-0.037	-0.015	40.613	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	283	THR	0	-0.059	-0.020	43.855	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	284	LYS	1	0.859	0.932	46.074	-0.045	-0.045	0.000	0.000	0.000	0.000
233	B	285	GLU	-1	-0.830	-0.920	46.050	0.044	0.044	0.000	0.000	0.000	0.000
234	B	286	GLY	0	0.012	0.018	43.281	0.000	0.000	0.000	0.000	0.000	0.000
235	B	287	LEU	0	0.021	0.006	36.536	0.002	0.002	0.000	0.000	0.000	0.000
236	B	288	PHE	0	0.008	-0.006	34.834	0.004	0.004	0.000	0.000	0.000	0.000
237	B	289	LYS	1	0.868	0.932	40.183	-0.054	-0.054	0.000	0.000	0.000	0.000
238	B	290	ILE	0	0.036	0.015	41.740	0.002	0.002	0.000	0.000	0.000	0.000
239	B	291	ILE	0	-0.030	-0.013	42.644	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	292	THR	0	0.017	0.012	43.635	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	303	THR	0	-0.018	-0.016	38.354	0.000	0.000	0.000	0.000	0.000	0.000
242	B	304	VAL	0	0.028	0.018	37.044	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	305	LEU	0	-0.021	-0.008	37.322	0.004	0.004	0.000	0.000	0.000	0.000
244	B	306	PHE	0	0.024	0.005	33.830	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	307	ARG	1	0.794	0.906	37.414	-0.053	-0.053	0.000	0.000	0.000	0.000
246	B	308	GLY	0	0.029	0.028	36.625	0.003	0.003	0.000	0.000	0.000	0.000
247	B	309	ILE	0	0.025	0.005	35.152	-0.005	-0.005	0.000	0.000	0.000	0.000
248	B	310	ASN	0	0.025	0.015	37.939	-0.003	-0.003	0.000	0.000	0.000	0.000
249	B	311	GLY	0	-0.026	-0.016	39.902	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	312	SER	0	-0.064	-0.040	37.759	-0.003	-0.003	0.000	0.000	0.000	0.000
251	B	313	GLU	-1	-0.808	-0.918	39.676	0.056	0.056	0.000	0.000	0.000	0.000
252	B	314	SER	0	-0.004	0.020	34.823	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	315	PHE	0	0.036	-0.003	34.941	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	316	LEU	0	-0.013	0.006	31.757	0.007	0.007	0.000	0.000	0.000	0.000
255	B	317	ASN	0	-0.045	-0.009	28.671	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	318	ILE	0	0.006	-0.005	27.894	0.006	0.006	0.000	0.000	0.000	0.000
257	B	319	LYS	1	0.786	0.904	24.103	-0.135	-0.135	0.000	0.000	0.000	0.000
258	B	320	ARG	1	0.983	0.979	23.465	-0.061	-0.061	0.000	0.000	0.000	0.000
259	B	321	TYR	0	-0.024	-0.040	18.432	0.014	0.014	0.000	0.000	0.000	0.000
260	B	322	ARG	1	0.974	0.989	16.276	-0.095	-0.095	0.000	0.000	0.000	0.000
261	B	323	ARG	1	0.974	0.993	11.877	0.233	0.233	0.000	0.000	0.000	0.000
262	B	324	PHE	0	-0.047	-0.013	9.043	-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:4:LEU)