FMO DATABASE

FMODB ID: YZ762

Calculation Name: 1IKF-L-Xray372

Preferred Name:

Target Type:

Ligand Name: 4-methyl-4-[(e)-2-butenyl]-4,n-methyl-threonine

ligand 3-letter code: BMT

PDB ID: 1IKF

Chain ID: L

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2161754.228112
FMO2-HF: Nuclear repulsion	2079079.394629
FMO2-HF: Total energy	-82674.833483
FMO2-MP2: Total energy	-82915.303517

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(L:1:ASP)

Summations of interaction energy for fragment #1(L:1:ASP)

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.
-44.856	-41.056	6.259	-3.764	-6.292	0.026

Interaction energy analysis for fragmet #1(L:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.868 / q_NPA : -0.955

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	L	3	GLN	0	0.001	0.001	3.371	4.137	6.005	0.053	-0.959	-0.961	0.002
4	L	4	MET	0	-0.034	-0.008	5.176	-4.298	-4.264	-0.001	-0.002	-0.030	0.000
5	L	5	THR	0	0.004	-0.006	8.072	0.477	0.477	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.008	-0.013	11.182	0.180	0.180	0.000	0.000	0.000	0.000
7	L	7	THR	0	-0.034	-0.017	14.438	-0.026	-0.026	0.000	0.000	0.000	0.000
8	L	8	THR	0	0.012	0.019	17.327	-0.407	-0.407	0.000	0.000	0.000	0.000
9	L	9	SER	0	0.070	0.051	17.891	0.258	0.258	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.043	-0.045	19.368	-0.186	-0.186	0.000	0.000	0.000	0.000
11	L	11	LEU	0	-0.024	0.010	23.033	-0.019	-0.019	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.035	0.011	25.608	0.053	0.053	0.000	0.000	0.000	0.000
13	L	13	ALA	0	-0.032	0.002	29.173	-0.089	-0.089	0.000	0.000	0.000	0.000
14	L	14	SER	0	0.034	0.008	31.305	-0.050	-0.050	0.000	0.000	0.000	0.000
15	L	15	LEU	0	0.002	-0.006	33.934	0.142	0.142	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.028	-0.004	35.007	-0.220	-0.220	0.000	0.000	0.000	0.000
17	L	17	ASP	-1	-0.844	-0.928	32.083	9.071	9.071	0.000	0.000	0.000	0.000
18	L	18	ARG	1	0.940	0.975	29.273	-9.919	-9.919	0.000	0.000	0.000	0.000
19	L	19	VAL	0	-0.001	0.008	25.271	0.011	0.011	0.000	0.000	0.000	0.000
20	L	20	THR	0	0.005	-0.014	22.899	-0.069	-0.069	0.000	0.000	0.000	0.000
21	L	21	ILE	0	-0.008	0.018	18.423	0.087	0.087	0.000	0.000	0.000	0.000
22	L	22	SER	0	0.040	-0.003	18.262	0.004	0.004	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.083	-0.018	12.755	0.765	0.765	0.000	0.000	0.000	0.000
24	L	24	ARG	1	0.928	0.966	12.752	-17.883	-17.883	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.016	0.027	9.402	1.627	1.627	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.003	-0.013	6.949	-0.477	-0.477	0.000	0.000	0.000	0.000
27	L	27	GLN	0	-0.021	-0.018	6.516	-0.429	-0.429	0.000	0.000	0.000	0.000
28	L	28	ASP	-1	-0.860	-0.936	10.119	17.652	17.652	0.000	0.000	0.000	0.000
29	L	29	ILE	0	-0.011	-0.013	9.010	1.173	1.173	0.000	0.000	0.000	0.000
30	L	30	SER	0	-0.023	-0.010	11.508	-0.191	-0.191	0.000	0.000	0.000	0.000
31	L	31	THR	0	0.009	0.000	14.869	-0.440	-0.440	0.000	0.000	0.000	0.000
32	L	32	TYR	0	-0.008	-0.008	12.498	-0.494	-0.494	0.000	0.000	0.000	0.000
33	L	33	LEU	0	-0.041	-0.006	12.111	1.989	1.989	0.000	0.000	0.000	0.000
34	L	34	ASN	0	-0.017	-0.024	13.201	-2.436	-2.436	0.000	0.000	0.000	0.000
35	L	35	TRP	0	0.046	0.023	14.521	1.153	1.153	0.000	0.000	0.000	0.000
36	L	36	TYR	0	-0.038	-0.044	13.448	-1.183	-1.183	0.000	0.000	0.000	0.000
37	L	37	GLN	0	0.025	0.012	17.924	-0.336	-0.336	0.000	0.000	0.000	0.000
38	L	38	GLN	0	-0.036	-0.010	18.951	0.229	0.229	0.000	0.000	0.000	0.000
39	L	39	LYS	1	0.890	0.944	21.114	-11.694	-11.694	0.000	0.000	0.000	0.000
40	L	40	PRO	0	0.013	-0.017	24.449	0.388	0.388	0.000	0.000	0.000	0.000
41	L	41	ASP	-1	-0.881	-0.923	26.469	11.436	11.436	0.000	0.000	0.000	0.000
42	L	42	GLY	0	0.015	0.021	22.513	0.067	0.067	0.000	0.000	0.000	0.000
43	L	43	THR	0	-0.047	-0.022	21.900	0.902	0.902	0.000	0.000	0.000	0.000
44	L	44	VAL	0	0.086	0.041	17.550	0.120	0.120	0.000	0.000	0.000	0.000
45	L	45	LYS	1	0.911	0.961	20.979	-12.220	-12.220	0.000	0.000	0.000	0.000
46	L	46	LEU	0	-0.011	-0.006	18.010	0.321	0.321	0.000	0.000	0.000	0.000
47	L	47	LEU	0	-0.039	-0.010	19.768	-0.765	-0.765	0.000	0.000	0.000	0.000
48	L	48	ILE	0	-0.005	-0.011	19.738	-0.572	-0.572	0.000	0.000	0.000	0.000
49	L	49	PHE	0	0.033	0.004	17.586	0.828	0.828	0.000	0.000	0.000	0.000
50	L	50	TYR	0	-0.061	-0.033	17.077	-0.653	-0.653	0.000	0.000	0.000	0.000
51	L	51	THR	0	-0.007	0.006	17.287	-1.034	-1.034	0.000	0.000	0.000	0.000
52	L	52	SER	0	0.018	0.005	18.704	-0.375	-0.375	0.000	0.000	0.000	0.000
53	L	53	ARG	1	0.881	0.953	21.721	-12.609	-12.609	0.000	0.000	0.000	0.000
54	L	54	LEU	0	0.068	0.046	22.355	0.525	0.525	0.000	0.000	0.000	0.000
55	L	55	ARG	1	0.871	0.970	22.886	-12.950	-12.950	0.000	0.000	0.000	0.000
56	L	56	SER	0	0.033	-0.032	25.053	-0.140	-0.140	0.000	0.000	0.000	0.000
57	L	57	GLY	0	0.029	0.021	27.902	0.222	0.222	0.000	0.000	0.000	0.000
58	L	58	VAL	0	-0.057	-0.015	24.754	-0.092	-0.092	0.000	0.000	0.000	0.000
59	L	59	PRO	0	0.003	-0.005	28.122	-0.125	-0.125	0.000	0.000	0.000	0.000
60	L	60	SER	0	0.069	0.025	28.839	0.344	0.344	0.000	0.000	0.000	0.000
61	L	61	ARG	1	0.860	0.921	30.187	-9.826	-9.826	0.000	0.000	0.000	0.000
62	L	62	PHE	0	-0.050	0.018	24.460	0.187	0.187	0.000	0.000	0.000	0.000
63	L	63	SER	0	0.041	0.018	25.698	-0.141	-0.141	0.000	0.000	0.000	0.000
64	L	64	GLY	0	0.028	-0.003	21.604	0.286	0.286	0.000	0.000	0.000	0.000
65	L	65	SER	0	-0.011	0.006	21.776	-0.212	-0.212	0.000	0.000	0.000	0.000
66	L	66	GLY	0	0.055	-0.005	18.861	0.602	0.602	0.000	0.000	0.000	0.000
67	L	67	SER	0	-0.018	-0.013	18.896	-0.432	-0.432	0.000	0.000	0.000	0.000
68	L	68	GLY	0	0.011	0.030	15.991	-0.012	-0.012	0.000	0.000	0.000	0.000
69	L	69	THR	0	-0.008	0.007	12.450	0.960	0.960	0.000	0.000	0.000	0.000
70	L	70	ASP	-1	-0.840	-0.919	14.084	16.764	16.764	0.000	0.000	0.000	0.000
71	L	71	TYR	0	0.001	-0.001	13.934	-0.629	-0.629	0.000	0.000	0.000	0.000
72	L	72	SER	0	-0.027	-0.026	17.521	-0.175	-0.175	0.000	0.000	0.000	0.000
73	L	73	LEU	0	-0.002	0.028	20.044	-0.061	-0.061	0.000	0.000	0.000	0.000
74	L	74	THR	0	-0.043	-0.034	21.628	-0.184	-0.184	0.000	0.000	0.000	0.000
75	L	75	ILE	0	0.001	0.017	24.793	0.108	0.108	0.000	0.000	0.000	0.000
76	L	76	SER	0	-0.051	-0.058	27.549	-0.224	-0.224	0.000	0.000	0.000	0.000
77	L	77	ASN	0	-0.023	-0.016	30.953	-0.094	-0.094	0.000	0.000	0.000	0.000
78	L	78	LEU	0	-0.018	0.004	28.648	0.140	0.140	0.000	0.000	0.000	0.000
79	L	79	GLU	-1	-0.891	-0.934	31.803	8.579	8.579	0.000	0.000	0.000	0.000
80	L	80	GLN	0	-0.063	-0.045	32.037	0.024	0.024	0.000	0.000	0.000	0.000
81	L	81	GLU	-1	-0.914	-0.971	31.373	9.260	9.260	0.000	0.000	0.000	0.000
82	L	82	ASP	-1	-0.820	-0.902	27.534	10.859	10.859	0.000	0.000	0.000	0.000
83	L	83	ILE	0	0.011	0.030	26.744	0.469	0.469	0.000	0.000	0.000	0.000
84	L	84	ALA	0	-0.036	-0.046	23.564	-0.038	-0.038	0.000	0.000	0.000	0.000
85	L	85	THR	0	-0.024	-0.004	18.420	-0.173	-0.173	0.000	0.000	0.000	0.000
86	L	86	TYR	0	0.005	-0.004	18.944	0.237	0.237	0.000	0.000	0.000	0.000
87	L	87	PHE	0	0.020	0.007	13.406	0.322	0.322	0.000	0.000	0.000	0.000
88	L	89	GLN	0	0.061	0.046	9.137	-0.928	-0.928	0.000	0.000	0.000	0.000
89	L	90	GLN	0	0.041	0.018	4.765	-5.923	-5.844	-0.001	-0.002	-0.076	0.000
90	L	91	GLY	0	-0.020	-0.021	8.109	2.313	2.313	0.000	0.000	0.000	0.000
91	L	92	SER	0	-0.047	-0.010	8.417	-0.858	-0.858	0.000	0.000	0.000	0.000
92	L	93	ARG	1	0.942	0.959	4.761	-28.741	-28.689	-0.001	-0.003	-0.047	0.000
93	L	94	ILE	0	-0.004	0.020	6.034	-0.030	-0.030	0.000	0.000	0.000	0.000
94	L	95	PRO	0	0.035	0.005	2.288	-6.086	-4.353	3.768	-2.011	-3.491	0.021
95	L	96	PRO	0	-0.003	-0.011	4.039	-0.015	0.209	0.001	-0.065	-0.160	0.000
96	L	97	THR	0	-0.032	0.002	2.331	0.891	0.652	2.441	-0.720	-1.482	0.003
97	L	98	PHE	0	0.037	-0.003	5.374	-4.932	-4.883	-0.001	-0.002	-0.045	0.000
98	L	99	GLY	0	0.028	0.020	7.955	2.105	2.105	0.000	0.000	0.000	0.000
99	L	100	GLY	0	-0.016	-0.021	10.375	0.052	0.052	0.000	0.000	0.000	0.000
100	L	101	GLY	0	-0.023	0.005	12.695	-0.918	-0.918	0.000	0.000	0.000	0.000
101	L	102	THR	0	-0.041	-0.047	15.907	0.052	0.052	0.000	0.000	0.000	0.000
102	L	103	LYS	1	0.932	0.968	19.122	-12.774	-12.774	0.000	0.000	0.000	0.000
103	L	104	LEU	0	0.001	0.004	22.183	-0.034	-0.034	0.000	0.000	0.000	0.000
104	L	105	GLU	-1	-0.889	-0.921	25.239	10.020	10.020	0.000	0.000	0.000	0.000
105	L	106	ILE	0	-0.010	0.008	28.688	-0.063	-0.063	0.000	0.000	0.000	0.000
106	L	107	LEU	0	0.034	0.016	31.960	-0.126	-0.126	0.000	0.000	0.000	0.000
107	L	108	ARG	1	0.821	0.881	34.413	-8.061	-8.061	0.000	0.000	0.000	0.000
108	L	109	ALA	0	0.002	0.006	37.964	-0.034	-0.034	0.000	0.000	0.000	0.000
109	L	110	ASP	-1	-0.876	-0.947	40.888	7.776	7.776	0.000	0.000	0.000	0.000
110	L	111	ALA	0	-0.026	0.001	41.556	-0.183	-0.183	0.000	0.000	0.000	0.000
111	L	112	ALA	0	0.042	0.013	42.263	0.163	0.163	0.000	0.000	0.000	0.000
112	L	113	PRO	0	-0.013	0.005	42.162	-0.031	-0.031	0.000	0.000	0.000	0.000
113	L	114	THR	0	-0.021	-0.008	43.968	-0.249	-0.249	0.000	0.000	0.000	0.000
114	L	115	VAL	0	-0.011	-0.018	45.196	0.113	0.113	0.000	0.000	0.000	0.000
115	L	116	SER	0	-0.036	-0.022	46.352	-0.231	-0.231	0.000	0.000	0.000	0.000
116	L	117	ILE	0	-0.023	-0.012	46.819	0.157	0.157	0.000	0.000	0.000	0.000
117	L	118	PHE	0	-0.019	-0.012	46.377	-0.138	-0.138	0.000	0.000	0.000	0.000
118	L	119	PRO	0	0.026	0.007	48.502	0.111	0.111	0.000	0.000	0.000	0.000
119	L	120	PRO	0	0.013	0.015	48.923	0.060	0.060	0.000	0.000	0.000	0.000
120	L	121	SER	0	0.031	0.018	48.870	-0.132	-0.132	0.000	0.000	0.000	0.000
121	L	122	SER	0	0.027	-0.010	51.033	0.022	0.022	0.000	0.000	0.000	0.000
122	L	123	GLU	-1	-0.896	-0.944	50.109	6.484	6.484	0.000	0.000	0.000	0.000
123	L	124	GLN	0	-0.015	0.008	44.773	-0.028	-0.028	0.000	0.000	0.000	0.000
124	L	125	LEU	0	0.061	0.013	49.395	-0.005	-0.005	0.000	0.000	0.000	0.000
125	L	126	THR	0	-0.123	-0.051	52.132	-0.016	-0.016	0.000	0.000	0.000	0.000
126	L	127	SER	0	0.039	0.008	49.064	-0.052	-0.052	0.000	0.000	0.000	0.000
127	L	128	GLY	0	-0.021	0.002	49.787	0.075	0.075	0.000	0.000	0.000	0.000
128	L	129	GLY	0	-0.039	-0.013	46.871	-0.024	-0.024	0.000	0.000	0.000	0.000
129	L	130	ALA	0	0.026	0.007	47.490	-0.127	-0.127	0.000	0.000	0.000	0.000
130	L	131	SER	0	-0.024	-0.015	43.219	0.099	0.099	0.000	0.000	0.000	0.000
131	L	132	VAL	0	-0.018	0.001	45.712	-0.108	-0.108	0.000	0.000	0.000	0.000
132	L	133	VAL	0	0.031	0.016	42.161	0.173	0.173	0.000	0.000	0.000	0.000
133	L	134	CYS	0	-0.051	-0.019	43.073	-0.088	-0.088	0.000	0.000	0.000	0.000
134	L	135	PHE	0	0.014	0.022	40.456	0.227	0.227	0.000	0.000	0.000	0.000
135	L	136	LEU	0	0.003	-0.003	40.714	-0.245	-0.245	0.000	0.000	0.000	0.000
136	L	137	ASN	0	0.009	-0.022	40.513	0.369	0.369	0.000	0.000	0.000	0.000
137	L	138	ASN	0	0.022	-0.005	40.088	-0.016	-0.016	0.000	0.000	0.000	0.000
138	L	139	PHE	0	-0.034	0.001	36.700	-0.172	-0.172	0.000	0.000	0.000	0.000
139	L	140	TYR	0	0.021	-0.002	33.218	0.171	0.171	0.000	0.000	0.000	0.000
140	L	141	PRO	0	0.023	-0.002	35.497	-0.245	-0.245	0.000	0.000	0.000	0.000
141	L	142	LYS	1	0.978	0.992	29.098	-10.583	-10.583	0.000	0.000	0.000	0.000
142	L	143	ASP	-1	-0.940	-0.966	33.116	9.437	9.437	0.000	0.000	0.000	0.000
143	L	144	ILE	0	-0.009	0.004	35.435	-0.296	-0.296	0.000	0.000	0.000	0.000
144	L	145	ASN	0	-0.045	-0.023	37.320	0.005	0.005	0.000	0.000	0.000	0.000
145	L	146	VAL	0	0.031	0.011	39.704	-0.193	-0.193	0.000	0.000	0.000	0.000
146	L	147	LYS	1	0.916	0.975	41.448	-6.987	-6.987	0.000	0.000	0.000	0.000
147	L	148	TRP	0	0.042	0.014	41.971	-0.249	-0.249	0.000	0.000	0.000	0.000
148	L	149	LYS	1	0.860	0.935	46.144	-6.479	-6.479	0.000	0.000	0.000	0.000
149	L	150	ILE	0	0.007	0.009	48.247	-0.050	-0.050	0.000	0.000	0.000	0.000
150	L	151	ASP	-1	-0.790	-0.908	51.802	5.725	5.725	0.000	0.000	0.000	0.000
151	L	152	GLY	0	-0.004	0.011	54.197	-0.068	-0.068	0.000	0.000	0.000	0.000
152	L	153	SER	0	-0.063	-0.026	51.375	0.067	0.067	0.000	0.000	0.000	0.000
153	L	154	GLU	-1	-0.842	-0.958	43.942	7.272	7.272	0.000	0.000	0.000	0.000
154	L	155	ARG	1	0.904	0.968	44.633	-7.101	-7.101	0.000	0.000	0.000	0.000
155	L	156	GLN	0	0.027	0.001	41.172	0.213	0.213	0.000	0.000	0.000	0.000
156	L	157	ASN	0	-0.048	-0.028	40.391	0.029	0.029	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.011	0.008	39.580	-0.145	-0.145	0.000	0.000	0.000	0.000
158	L	159	VAL	0	0.012	0.003	38.599	-0.162	-0.162	0.000	0.000	0.000	0.000
159	L	160	LEU	0	-0.014	0.008	34.366	0.262	0.262	0.000	0.000	0.000	0.000
160	L	161	ASN	0	0.051	0.034	34.742	-0.433	-0.433	0.000	0.000	0.000	0.000
161	L	162	SER	0	-0.005	0.007	32.551	0.432	0.432	0.000	0.000	0.000	0.000
162	L	163	TRP	0	-0.006	-0.014	31.529	-0.165	-0.165	0.000	0.000	0.000	0.000
163	L	164	THR	0	0.011	0.006	31.691	0.173	0.173	0.000	0.000	0.000	0.000
164	L	165	ASP	-1	-0.931	-0.977	27.269	11.784	11.784	0.000	0.000	0.000	0.000
165	L	166	GLN	0	-0.083	-0.054	29.980	0.018	0.018	0.000	0.000	0.000	0.000
166	L	167	ASP	-1	-0.843	-0.915	31.749	8.814	8.814	0.000	0.000	0.000	0.000
167	L	168	SER	0	0.003	-0.019	32.540	-0.013	-0.013	0.000	0.000	0.000	0.000
168	L	169	LYS	1	0.904	0.974	33.706	-8.123	-8.123	0.000	0.000	0.000	0.000
169	L	170	ASP	-1	-0.852	-0.935	37.354	7.901	7.901	0.000	0.000	0.000	0.000
170	L	171	SER	0	-0.028	-0.019	34.666	-0.050	-0.050	0.000	0.000	0.000	0.000
171	L	172	THR	0	0.021	0.046	35.472	0.118	0.118	0.000	0.000	0.000	0.000
172	L	173	TYR	0	-0.058	-0.035	30.703	0.385	0.385	0.000	0.000	0.000	0.000
173	L	174	SER	0	0.045	0.015	35.584	-0.429	-0.429	0.000	0.000	0.000	0.000
174	L	175	MET	0	-0.036	0.000	35.766	0.225	0.225	0.000	0.000	0.000	0.000
175	L	176	SER	0	-0.018	-0.005	37.069	-0.272	-0.272	0.000	0.000	0.000	0.000
176	L	177	SER	0	0.026	-0.010	37.546	0.187	0.187	0.000	0.000	0.000	0.000
177	L	178	THR	0	-0.014	-0.009	39.357	-0.256	-0.256	0.000	0.000	0.000	0.000
178	L	179	LEU	0	0.019	0.026	40.577	0.143	0.143	0.000	0.000	0.000	0.000
179	L	180	THR	0	-0.001	-0.009	41.468	-0.107	-0.107	0.000	0.000	0.000	0.000
180	L	181	LEU	0	-0.045	-0.030	43.798	0.021	0.021	0.000	0.000	0.000	0.000
181	L	182	THR	0	0.036	0.025	46.767	0.045	0.045	0.000	0.000	0.000	0.000
182	L	183	LYS	1	0.930	0.964	49.096	-6.074	-6.074	0.000	0.000	0.000	0.000
183	L	184	ASP	-1	-0.853	-0.918	52.269	5.920	5.920	0.000	0.000	0.000	0.000
184	L	185	GLU	-1	-0.851	-0.917	49.572	6.197	6.197	0.000	0.000	0.000	0.000
185	L	186	TYR	0	-0.002	-0.016	50.873	-0.064	-0.064	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.926	-0.988	52.587	5.633	5.633	0.000	0.000	0.000	0.000
187	L	188	ARG	1	0.821	0.931	52.614	-6.180	-6.180	0.000	0.000	0.000	0.000
188	L	189	HIS	1	0.815	0.900	53.125	-6.074	-6.074	0.000	0.000	0.000	0.000
189	L	190	ASN	0	-0.006	0.018	56.481	0.061	0.061	0.000	0.000	0.000	0.000
190	L	191	SER	0	-0.024	0.003	55.905	-0.036	-0.036	0.000	0.000	0.000	0.000
191	L	192	TYR	0	-0.026	-0.005	49.870	0.118	0.118	0.000	0.000	0.000	0.000
192	L	193	THR	0	-0.021	-0.017	50.318	-0.066	-0.066	0.000	0.000	0.000	0.000
193	L	195	GLU	-1	-0.896	-0.971	46.414	6.532	6.532	0.000	0.000	0.000	0.000
194	L	196	ALA	0	0.043	0.024	43.372	0.181	0.181	0.000	0.000	0.000	0.000
195	L	197	THR	0	-0.008	0.003	43.019	-0.241	-0.241	0.000	0.000	0.000	0.000
196	L	198	HIS	0	0.025	-0.019	38.854	0.000	0.000	0.000	0.000	0.000	0.000
197	L	199	LYS	1	0.952	0.992	40.097	-7.661	-7.661	0.000	0.000	0.000	0.000
198	L	200	THR	0	-0.039	-0.030	42.794	-0.182	-0.182	0.000	0.000	0.000	0.000
199	L	201	SER	0	0.008	0.008	45.335	-0.199	-0.199	0.000	0.000	0.000	0.000
200	L	202	THR	0	-0.021	0.005	47.207	0.096	0.096	0.000	0.000	0.000	0.000
201	L	203	SER	0	-0.038	-0.020	49.227	0.048	0.048	0.000	0.000	0.000	0.000
202	L	204	PRO	0	0.029	0.001	47.841	0.046	0.046	0.000	0.000	0.000	0.000
203	L	205	ILE	0	0.004	0.027	46.075	-0.158	-0.158	0.000	0.000	0.000	0.000
204	L	206	VAL	0	0.021	0.002	48.361	0.102	0.102	0.000	0.000	0.000	0.000
205	L	207	LYS	1	0.919	0.970	49.312	-6.448	-6.448	0.000	0.000	0.000	0.000
206	L	208	SER	0	-0.016	-0.029	51.079	0.039	0.039	0.000	0.000	0.000	0.000
207	L	209	PHE	0	0.010	0.029	50.586	-0.033	-0.033	0.000	0.000	0.000	0.000
208	L	210	ASN	0	0.071	0.026	55.249	0.027	0.027	0.000	0.000	0.000	0.000
209	L	211	ARG	1	0.864	0.889	55.419	-5.687	-5.687	0.000	0.000	0.000	0.000
210	L	212	ALA	0	-0.006	0.025	57.867	-0.016	-0.016	0.000	0.000	0.000	0.000
211	L	213	ALA	0	-0.035	-0.015	58.151	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:1:ASP)