FMO DATABASE

FMODB ID: V5Z81

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2163683.127421
FMO2-HF: Nuclear repulsion	2081006.297365
FMO2-HF: Total energy	-82676.830057
FMO2-MP2: Total energy	-82917.285261

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.
-45.438	-41.484	6.002	-3.636	-6.318	0.028

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 : -0.869 / q_NPA : -0.952

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	0.007	3.554	3.164	4.860	0.027	-0.861	-0.861	0.002
4	L	4	MET	0	-0.032	-0.006	5.265	-3.625	-3.587	-0.001	-0.002	-0.035	0.000
5	L	5	THR	0	0.014	-0.001	8.217	0.239	0.239	0.000	0.000	0.000	0.000
6	L	6	GLN	0	-0.029	-0.036	11.279	0.267	0.267	0.000	0.000	0.000	0.000
7	L	7	THR	0	-0.023	-0.015	14.554	0.271	0.271	0.000	0.000	0.000	0.000
8	L	8	THR	0	0.021	0.026	17.417	-0.427	-0.427	0.000	0.000	0.000	0.000
9	L	9	SER	0	0.065	0.043	18.010	0.264	0.264	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.023	-0.024	19.445	-0.214	-0.214	0.000	0.000	0.000	0.000
11	L	11	LEU	0	-0.027	-0.010	23.118	-0.017	-0.017	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.026	0.007	25.714	0.040	0.040	0.000	0.000	0.000	0.000
13	L	13	ALA	0	-0.031	-0.001	29.286	-0.086	-0.086	0.000	0.000	0.000	0.000
14	L	14	SER	0	0.024	-0.008	31.438	-0.049	-0.049	0.000	0.000	0.000	0.000
15	L	15	LEU	0	-0.019	-0.015	34.090	0.142	0.142	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.022	-0.005	35.174	-0.216	-0.216	0.000	0.000	0.000	0.000
17	L	17	ASP	-1	-0.820	-0.897	32.477	8.901	8.901	0.000	0.000	0.000	0.000
18	L	18	ARG	1	0.932	0.967	27.881	-10.188	-10.188	0.000	0.000	0.000	0.000
19	L	19	VAL	0	0.010	0.010	25.231	0.017	0.017	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.009	-0.026	22.933	-0.094	-0.094	0.000	0.000	0.000	0.000
21	L	21	ILE	0	0.000	0.020	18.605	0.077	0.077	0.000	0.000	0.000	0.000
22	L	22	SER	0	0.025	-0.009	18.460	-0.199	-0.199	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.096	-0.022	12.673	0.780	0.780	0.000	0.000	0.000	0.000
24	L	24	ARG	1	0.876	0.921	12.851	-17.732	-17.732	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.010	0.018	9.568	1.520	1.520	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.005	-0.012	6.856	-0.522	-0.522	0.000	0.000	0.000	0.000
27	L	27	GLN	0	-0.005	-0.005	7.146	-0.350	-0.350	0.000	0.000	0.000	0.000
28	L	28	ASP	-1	-0.842	-0.917	10.176	17.892	17.892	0.000	0.000	0.000	0.000
29	L	29	ILE	0	-0.022	-0.032	8.898	1.349	1.349	0.000	0.000	0.000	0.000
30	L	30	SER	0	-0.019	-0.018	11.541	-0.191	-0.191	0.000	0.000	0.000	0.000
31	L	31	THR	0	0.007	0.004	14.901	-0.495	-0.495	0.000	0.000	0.000	0.000
32	L	32	TYR	0	-0.025	-0.009	12.525	-0.731	-0.731	0.000	0.000	0.000	0.000
33	L	33	LEU	0	-0.044	-0.007	11.903	2.048	2.048	0.000	0.000	0.000	0.000
34	L	34	ASN	0	-0.009	-0.022	13.318	-2.294	-2.294	0.000	0.000	0.000	0.000
35	L	35	TRP	0	0.037	0.016	14.506	1.108	1.108	0.000	0.000	0.000	0.000
36	L	36	TYR	0	-0.016	-0.022	13.678	-1.093	-1.093	0.000	0.000	0.000	0.000
37	L	37	GLN	0	0.037	0.010	17.899	-0.201	-0.201	0.000	0.000	0.000	0.000
38	L	38	GLN	0	-0.049	-0.023	18.965	0.234	0.234	0.000	0.000	0.000	0.000
39	L	39	LYS	1	0.841	0.907	21.071	-11.306	-11.306	0.000	0.000	0.000	0.000
40	L	40	PRO	0	0.012	-0.016	24.398	0.344	0.344	0.000	0.000	0.000	0.000
41	L	41	ASP	-1	-0.870	-0.923	26.488	11.490	11.490	0.000	0.000	0.000	0.000
42	L	42	GLY	0	0.015	0.021	22.467	0.047	0.047	0.000	0.000	0.000	0.000
43	L	43	THR	0	-0.025	-0.005	21.868	0.907	0.907	0.000	0.000	0.000	0.000
44	L	44	VAL	0	0.071	0.035	17.484	0.129	0.129	0.000	0.000	0.000	0.000
45	L	45	LYS	1	0.868	0.941	20.960	-12.511	-12.511	0.000	0.000	0.000	0.000
46	L	46	LEU	0	-0.031	-0.014	17.964	0.283	0.283	0.000	0.000	0.000	0.000
47	L	47	LEU	0	0.009	0.014	19.763	-0.756	-0.756	0.000	0.000	0.000	0.000
48	L	48	ILE	0	0.005	-0.011	19.732	-0.567	-0.567	0.000	0.000	0.000	0.000
49	L	49	PHE	0	0.015	-0.007	17.596	0.825	0.825	0.000	0.000	0.000	0.000
50	L	50	TYR	0	-0.046	-0.026	17.108	-0.993	-0.993	0.000	0.000	0.000	0.000
51	L	51	THR	0	0.022	0.014	17.292	-0.858	-0.858	0.000	0.000	0.000	0.000
52	L	52	SER	0	0.002	0.001	18.709	-0.387	-0.387	0.000	0.000	0.000	0.000
53	L	53	ARG	1	0.883	0.961	21.733	-12.740	-12.740	0.000	0.000	0.000	0.000
54	L	54	LEU	0	0.058	0.042	22.370	0.519	0.519	0.000	0.000	0.000	0.000
55	L	55	ARG	1	0.865	0.955	22.635	-12.789	-12.789	0.000	0.000	0.000	0.000
56	L	56	SER	0	0.006	-0.031	25.073	-0.154	-0.154	0.000	0.000	0.000	0.000
57	L	57	GLY	0	0.014	0.014	27.918	0.213	0.213	0.000	0.000	0.000	0.000
58	L	58	VAL	0	-0.065	-0.013	24.712	-0.083	-0.083	0.000	0.000	0.000	0.000
59	L	59	PRO	0	0.032	0.008	28.118	-0.145	-0.145	0.000	0.000	0.000	0.000
60	L	60	SER	0	0.029	0.006	28.824	0.338	0.338	0.000	0.000	0.000	0.000
61	L	61	ARG	1	0.760	0.856	30.188	-9.658	-9.658	0.000	0.000	0.000	0.000
62	L	62	PHE	0	-0.029	0.010	24.729	0.212	0.212	0.000	0.000	0.000	0.000
63	L	63	SER	0	0.045	0.020	25.687	-0.137	-0.137	0.000	0.000	0.000	0.000
64	L	64	GLY	0	0.025	-0.003	21.587	0.273	0.273	0.000	0.000	0.000	0.000
65	L	65	SER	0	-0.025	0.001	21.871	-0.189	-0.189	0.000	0.000	0.000	0.000
66	L	66	GLY	0	0.069	0.004	18.964	0.587	0.587	0.000	0.000	0.000	0.000
67	L	67	SER	0	-0.054	-0.028	18.900	-0.504	-0.504	0.000	0.000	0.000	0.000
68	L	68	GLY	0	0.059	0.048	16.019	-0.030	-0.030	0.000	0.000	0.000	0.000
69	L	69	THR	0	-0.005	0.008	12.586	1.007	1.007	0.000	0.000	0.000	0.000
70	L	70	ASP	-1	-0.825	-0.878	14.256	16.827	16.827	0.000	0.000	0.000	0.000
71	L	71	TYR	0	0.005	-0.013	14.039	-0.575	-0.575	0.000	0.000	0.000	0.000
72	L	72	SER	0	-0.029	-0.025	17.722	-0.075	-0.075	0.000	0.000	0.000	0.000
73	L	73	LEU	0	0.009	0.027	20.100	-0.062	-0.062	0.000	0.000	0.000	0.000
74	L	74	THR	0	-0.039	-0.029	21.767	-0.187	-0.187	0.000	0.000	0.000	0.000
75	L	75	ILE	0	-0.005	0.019	24.689	0.107	0.107	0.000	0.000	0.000	0.000
76	L	76	SER	0	-0.029	-0.037	27.672	-0.214	-0.214	0.000	0.000	0.000	0.000
77	L	77	ASN	0	-0.032	-0.024	31.077	-0.008	-0.008	0.000	0.000	0.000	0.000
78	L	78	LEU	0	-0.008	0.018	28.588	0.157	0.157	0.000	0.000	0.000	0.000
79	L	79	GLU	-1	-0.814	-0.904	31.903	8.724	8.724	0.000	0.000	0.000	0.000
80	L	80	GLN	0	-0.004	-0.009	32.152	0.000	0.000	0.000	0.000	0.000	0.000
81	L	81	GLU	-1	-0.832	-0.931	31.238	9.167	9.167	0.000	0.000	0.000	0.000
82	L	82	ASP	-1	-0.819	-0.871	27.725	10.738	10.738	0.000	0.000	0.000	0.000
83	L	83	ILE	0	0.052	0.050	26.870	0.506	0.506	0.000	0.000	0.000	0.000
84	L	84	ALA	0	-0.026	-0.028	23.533	-0.060	-0.060	0.000	0.000	0.000	0.000
85	L	85	THR	0	-0.010	0.001	18.437	-0.159	-0.159	0.000	0.000	0.000	0.000
86	L	86	TYR	0	-0.033	-0.018	19.068	0.217	0.217	0.000	0.000	0.000	0.000
87	L	87	PHE	0	0.010	0.010	13.596	0.307	0.307	0.000	0.000	0.000	0.000
88	L	89	GLN	0	0.046	0.016	9.114	-0.626	-0.626	0.000	0.000	0.000	0.000
89	L	90	GLN	0	0.023	-0.009	4.641	-6.008	-5.923	-0.001	-0.003	-0.081	0.000
90	L	91	GLY	0	0.003	0.000	8.140	2.280	2.280	0.000	0.000	0.000	0.000
91	L	92	SER	0	-0.045	-0.010	8.473	-1.206	-1.206	0.000	0.000	0.000	0.000
92	L	93	ARG	1	0.924	0.955	4.839	-29.036	-29.036	0.000	0.000	0.000	0.000
93	L	94	ILE	0	0.010	0.027	6.039	-0.253	-0.253	0.000	0.000	0.000	0.000
94	L	95	PRO	0	0.036	0.012	2.501	-6.408	-4.382	3.916	-2.118	-3.825	0.024
95	L	96	PRO	0	-0.003	-0.002	4.119	-0.118	0.106	0.000	-0.049	-0.175	0.000
96	L	97	THR	0	-0.031	-0.007	2.341	0.977	0.812	2.062	-0.602	-1.294	0.002
97	L	98	PHE	0	0.033	-0.004	5.344	-4.508	-4.458	-0.001	-0.001	-0.047	0.000
98	L	99	GLY	0	0.030	0.018	8.092	1.902	1.902	0.000	0.000	0.000	0.000
99	L	100	GLY	0	-0.009	-0.016	10.517	-0.004	-0.004	0.000	0.000	0.000	0.000
100	L	101	GLY	0	-0.015	0.004	12.781	-0.859	-0.859	0.000	0.000	0.000	0.000
101	L	102	THR	0	-0.054	-0.048	16.025	0.044	0.044	0.000	0.000	0.000	0.000
102	L	103	LYS	1	0.842	0.909	19.242	-12.095	-12.095	0.000	0.000	0.000	0.000
103	L	104	LEU	0	-0.001	0.006	22.293	-0.053	-0.053	0.000	0.000	0.000	0.000
104	L	105	GLU	-1	-0.868	-0.887	25.366	9.879	9.879	0.000	0.000	0.000	0.000
105	L	106	ILE	0	-0.015	-0.003	28.802	-0.057	-0.057	0.000	0.000	0.000	0.000
106	L	107	LEU	0	0.034	0.020	32.087	-0.123	-0.123	0.000	0.000	0.000	0.000
107	L	108	ARG	1	0.791	0.870	34.528	-7.982	-7.982	0.000	0.000	0.000	0.000
108	L	109	ALA	0	0.005	0.005	38.079	-0.035	-0.035	0.000	0.000	0.000	0.000
109	L	110	ASP	-1	-0.799	-0.895	40.988	7.672	7.672	0.000	0.000	0.000	0.000
110	L	111	ALA	0	-0.024	0.002	41.663	-0.178	-0.178	0.000	0.000	0.000	0.000
111	L	112	ALA	0	0.039	0.015	42.333	0.159	0.159	0.000	0.000	0.000	0.000
112	L	113	PRO	0	0.003	0.013	42.240	-0.028	-0.028	0.000	0.000	0.000	0.000
113	L	114	THR	0	-0.035	-0.014	44.024	-0.245	-0.245	0.000	0.000	0.000	0.000
114	L	115	VAL	0	-0.006	-0.011	45.245	0.116	0.116	0.000	0.000	0.000	0.000
115	L	116	SER	0	-0.060	-0.030	46.378	-0.217	-0.217	0.000	0.000	0.000	0.000
116	L	117	ILE	0	-0.028	-0.012	46.916	0.156	0.156	0.000	0.000	0.000	0.000
117	L	118	PHE	0	-0.009	-0.012	47.000	-0.129	-0.129	0.000	0.000	0.000	0.000
118	L	119	PRO	0	0.026	0.012	48.904	0.110	0.110	0.000	0.000	0.000	0.000
119	L	120	PRO	0	0.005	0.006	49.470	0.048	0.048	0.000	0.000	0.000	0.000
120	L	121	SER	0	0.040	0.028	49.607	-0.121	-0.121	0.000	0.000	0.000	0.000
121	L	122	SER	0	0.023	-0.013	51.461	0.030	0.030	0.000	0.000	0.000	0.000
122	L	123	GLU	-1	-0.904	-0.947	50.550	6.417	6.417	0.000	0.000	0.000	0.000
123	L	124	GLN	0	-0.006	-0.006	45.657	-0.033	-0.033	0.000	0.000	0.000	0.000
124	L	125	LEU	0	0.046	0.019	49.805	-0.001	-0.001	0.000	0.000	0.000	0.000
125	L	126	THR	0	-0.080	-0.037	52.637	-0.008	-0.008	0.000	0.000	0.000	0.000
126	L	127	SER	0	0.012	0.006	49.417	-0.043	-0.043	0.000	0.000	0.000	0.000
127	L	128	GLY	0	-0.030	-0.006	50.253	0.072	0.072	0.000	0.000	0.000	0.000
128	L	129	GLY	0	-0.035	-0.011	47.365	-0.024	-0.024	0.000	0.000	0.000	0.000
129	L	130	ALA	0	0.026	0.006	47.999	-0.123	-0.123	0.000	0.000	0.000	0.000
130	L	131	SER	0	-0.019	-0.018	43.882	0.083	0.083	0.000	0.000	0.000	0.000
131	L	132	VAL	0	-0.024	0.003	46.278	-0.106	-0.106	0.000	0.000	0.000	0.000
132	L	133	VAL	0	0.022	0.008	42.474	0.169	0.169	0.000	0.000	0.000	0.000
133	L	134	CYS	0	-0.052	-0.008	43.362	-0.055	-0.055	0.000	0.000	0.000	0.000
134	L	135	PHE	0	0.015	0.014	40.326	0.225	0.225	0.000	0.000	0.000	0.000
135	L	136	LEU	0	0.017	0.005	40.689	-0.244	-0.244	0.000	0.000	0.000	0.000
136	L	137	ASN	0	0.015	-0.027	40.558	0.359	0.359	0.000	0.000	0.000	0.000
137	L	138	ASN	0	0.012	-0.001	40.110	-0.023	-0.023	0.000	0.000	0.000	0.000
138	L	139	PHE	0	-0.024	0.004	36.841	-0.172	-0.172	0.000	0.000	0.000	0.000
139	L	140	TYR	0	0.034	-0.001	33.254	0.147	0.147	0.000	0.000	0.000	0.000
140	L	141	PRO	0	0.005	-0.011	35.506	-0.250	-0.250	0.000	0.000	0.000	0.000
141	L	142	LYS	1	0.970	0.988	29.310	-10.319	-10.319	0.000	0.000	0.000	0.000
142	L	143	ASP	-1	-0.928	-0.958	33.068	9.336	9.336	0.000	0.000	0.000	0.000
143	L	144	ILE	0	-0.022	-0.001	35.465	-0.288	-0.288	0.000	0.000	0.000	0.000
144	L	145	ASN	0	-0.044	-0.024	37.325	0.040	0.040	0.000	0.000	0.000	0.000
145	L	146	VAL	0	0.024	0.004	39.700	-0.194	-0.194	0.000	0.000	0.000	0.000
146	L	147	LYS	1	0.838	0.916	41.673	-7.006	-7.006	0.000	0.000	0.000	0.000
147	L	148	TRP	0	0.033	0.011	42.518	-0.229	-0.229	0.000	0.000	0.000	0.000
148	L	149	LYS	1	0.804	0.886	46.523	-6.460	-6.460	0.000	0.000	0.000	0.000
149	L	150	ILE	0	-0.006	0.003	48.733	-0.044	-0.044	0.000	0.000	0.000	0.000
150	L	151	ASP	-1	-0.785	-0.892	52.335	5.707	5.707	0.000	0.000	0.000	0.000
151	L	152	GLY	0	0.001	0.013	54.613	-0.069	-0.069	0.000	0.000	0.000	0.000
152	L	153	SER	0	-0.061	-0.020	51.838	0.080	0.080	0.000	0.000	0.000	0.000
153	L	154	GLU	-1	-0.758	-0.881	44.653	7.139	7.139	0.000	0.000	0.000	0.000
154	L	155	ARG	1	0.884	0.942	44.650	-7.053	-7.053	0.000	0.000	0.000	0.000
155	L	156	GLN	0	0.006	-0.016	41.664	0.196	0.196	0.000	0.000	0.000	0.000
156	L	157	ASN	0	-0.019	-0.011	40.838	0.073	0.073	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.019	0.016	40.093	-0.152	-0.152	0.000	0.000	0.000	0.000
158	L	159	VAL	0	0.013	0.002	39.017	-0.156	-0.156	0.000	0.000	0.000	0.000
159	L	160	LEU	0	-0.015	0.011	34.675	0.254	0.254	0.000	0.000	0.000	0.000
160	L	161	ASN	0	0.033	0.015	35.073	-0.383	-0.383	0.000	0.000	0.000	0.000
161	L	162	SER	0	0.000	0.005	32.782	0.410	0.410	0.000	0.000	0.000	0.000
162	L	163	TRP	0	-0.016	-0.019	31.572	-0.168	-0.168	0.000	0.000	0.000	0.000
163	L	164	THR	0	-0.006	-0.006	31.727	0.178	0.178	0.000	0.000	0.000	0.000
164	L	165	ASP	-1	-0.801	-0.902	26.837	11.585	11.585	0.000	0.000	0.000	0.000
165	L	166	GLN	0	-0.077	-0.030	30.057	-0.082	-0.082	0.000	0.000	0.000	0.000
166	L	167	ASP	-1	-0.830	-0.904	31.858	8.759	8.759	0.000	0.000	0.000	0.000
167	L	168	SER	0	-0.005	-0.019	32.266	0.007	0.007	0.000	0.000	0.000	0.000
168	L	169	LYS	1	0.828	0.913	33.795	-8.153	-8.153	0.000	0.000	0.000	0.000
169	L	170	ASP	-1	-0.819	-0.924	37.441	7.744	7.744	0.000	0.000	0.000	0.000
170	L	171	SER	0	-0.031	-0.010	33.977	-0.130	-0.130	0.000	0.000	0.000	0.000
171	L	172	THR	0	0.029	0.041	35.574	0.124	0.124	0.000	0.000	0.000	0.000
172	L	173	TYR	0	-0.072	-0.067	30.335	0.372	0.372	0.000	0.000	0.000	0.000
173	L	174	SER	0	0.038	0.017	35.646	-0.412	-0.412	0.000	0.000	0.000	0.000
174	L	175	MET	0	-0.026	0.005	35.811	0.249	0.249	0.000	0.000	0.000	0.000
175	L	176	SER	0	-0.026	-0.004	37.176	-0.265	-0.265	0.000	0.000	0.000	0.000
176	L	177	SER	0	0.024	0.001	37.785	0.173	0.173	0.000	0.000	0.000	0.000
177	L	178	THR	0	-0.004	-0.004	39.794	-0.253	-0.253	0.000	0.000	0.000	0.000
178	L	179	LEU	0	0.007	0.018	41.135	0.132	0.132	0.000	0.000	0.000	0.000
179	L	180	THR	0	-0.003	-0.002	42.173	-0.114	-0.114	0.000	0.000	0.000	0.000
180	L	181	LEU	0	-0.040	-0.021	44.325	0.018	0.018	0.000	0.000	0.000	0.000
181	L	182	THR	0	0.036	0.025	47.278	0.048	0.048	0.000	0.000	0.000	0.000
182	L	183	LYS	1	0.925	0.962	49.586	-6.036	-6.036	0.000	0.000	0.000	0.000
183	L	184	ASP	-1	-0.870	-0.930	52.769	5.931	5.931	0.000	0.000	0.000	0.000
184	L	185	GLU	-1	-0.815	-0.891	50.099	6.130	6.130	0.000	0.000	0.000	0.000
185	L	186	TYR	0	-0.012	-0.012	51.397	-0.066	-0.066	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.902	-0.979	53.110	5.607	5.607	0.000	0.000	0.000	0.000
187	L	188	ARG	1	0.846	0.940	53.399	-6.073	-6.073	0.000	0.000	0.000	0.000
188	L	189	HIS	1	0.773	0.862	53.134	-6.030	-6.030	0.000	0.000	0.000	0.000
189	L	190	ASN	0	0.015	0.013	57.017	0.044	0.044	0.000	0.000	0.000	0.000
190	L	191	SER	0	-0.006	0.000	56.353	-0.037	-0.037	0.000	0.000	0.000	0.000
191	L	192	TYR	0	-0.038	-0.014	50.330	0.118	0.118	0.000	0.000	0.000	0.000
192	L	193	THR	0	-0.013	-0.016	50.433	-0.073	-0.073	0.000	0.000	0.000	0.000
193	L	195	GLU	-1	-0.827	-0.912	46.592	6.434	6.434	0.000	0.000	0.000	0.000
194	L	196	ALA	0	0.032	0.014	43.358	0.176	0.176	0.000	0.000	0.000	0.000
195	L	197	THR	0	-0.006	0.000	43.018	-0.229	-0.229	0.000	0.000	0.000	0.000
196	L	198	HIS	0	0.052	0.013	39.216	0.003	0.003	0.000	0.000	0.000	0.000
197	L	199	LYS	1	0.877	0.932	40.235	-7.683	-7.683	0.000	0.000	0.000	0.000
198	L	200	THR	0	-0.048	-0.039	42.838	-0.180	-0.180	0.000	0.000	0.000	0.000
199	L	201	SER	0	-0.031	-0.028	45.391	-0.210	-0.210	0.000	0.000	0.000	0.000
200	L	202	THR	0	-0.010	0.007	47.240	0.086	0.086	0.000	0.000	0.000	0.000
201	L	203	SER	0	-0.007	0.001	49.245	0.061	0.061	0.000	0.000	0.000	0.000
202	L	204	PRO	0	0.031	0.020	47.878	0.062	0.062	0.000	0.000	0.000	0.000
203	L	205	ILE	0	-0.001	0.017	46.331	-0.154	-0.154	0.000	0.000	0.000	0.000
204	L	206	VAL	0	0.012	-0.002	48.373	0.097	0.097	0.000	0.000	0.000	0.000
205	L	207	LYS	1	0.887	0.958	49.429	-6.342	-6.342	0.000	0.000	0.000	0.000
206	L	208	SER	0	0.042	-0.003	51.238	0.109	0.109	0.000	0.000	0.000	0.000
207	L	209	PHE	0	0.004	0.021	51.384	-0.031	-0.031	0.000	0.000	0.000	0.000
208	L	210	ASN	0	0.068	0.028	55.578	0.015	0.015	0.000	0.000	0.000	0.000
209	L	211	ARG	1	0.820	0.890	55.711	-5.654	-5.654	0.000	0.000	0.000	0.000
210	L	212	ALA	0	-0.006	0.020	58.380	-0.016	-0.016	0.000	0.000	0.000	0.000
211	L	213	ALA	0	-0.032	-0.011	58.509	-0.031	-0.031	0.000	0.000	0.000	0.000

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