FMO DATABASE

FMODB ID: 17V2Z

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	OptAll
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	-2166316.954984
FMO2-HF: Nuclear repulsion	2083639.112494
FMO2-HF: Total energy	-82677.84249
FMO2-MP2: Total energy	-82918.390683

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.
-51.144	-45.876	1.933	-2.776	-4.422	0.024

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 : -0.899 / q_NPA : -0.958

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	0.012	0.023	3.859	1.921	3.715	0.004	-0.785	-1.013	0.004
4	L	4	MET	0	-0.034	0.003	5.100	-3.977	-3.915	-0.001	-0.003	-0.057	0.000
5	L	5	THR	0	-0.005	-0.013	7.948	0.198	0.198	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.034	-0.009	11.055	0.431	0.431	0.000	0.000	0.000	0.000
7	L	7	THR	0	-0.017	-0.006	14.527	0.237	0.237	0.000	0.000	0.000	0.000
8	L	8	THR	0	0.002	0.002	17.464	-0.843	-0.843	0.000	0.000	0.000	0.000
9	L	9	SER	0	0.069	0.055	17.824	0.108	0.108	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.045	-0.032	19.079	-0.142	-0.142	0.000	0.000	0.000	0.000
11	L	11	LEU	0	-0.012	0.006	22.785	-0.111	-0.111	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.013	0.000	25.660	0.043	0.043	0.000	0.000	0.000	0.000
13	L	13	ALA	0	-0.013	0.004	29.086	-0.052	-0.052	0.000	0.000	0.000	0.000
14	L	14	SER	0	0.034	0.003	31.592	-0.054	-0.054	0.000	0.000	0.000	0.000
15	L	15	LEU	0	-0.007	-0.011	33.881	0.202	0.202	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.010	-0.010	35.005	-0.215	-0.215	0.000	0.000	0.000	0.000
17	L	17	ASP	-1	-0.803	-0.878	32.193	8.888	8.888	0.000	0.000	0.000	0.000
18	L	18	ARG	1	0.862	0.923	27.358	-10.267	-10.267	0.000	0.000	0.000	0.000
19	L	19	VAL	0	0.034	0.025	25.289	0.145	0.145	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.016	-0.020	22.821	-0.166	-0.166	0.000	0.000	0.000	0.000
21	L	21	ILE	0	-0.001	0.020	18.516	0.088	0.088	0.000	0.000	0.000	0.000
22	L	22	SER	0	0.013	-0.017	18.731	-0.195	-0.195	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.102	-0.047	12.620	0.585	0.585	0.000	0.000	0.000	0.000
24	L	24	ARG	1	0.861	0.913	12.435	-18.104	-18.104	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.028	0.016	9.301	1.524	1.524	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.003	-0.007	6.538	-0.739	-0.739	0.000	0.000	0.000	0.000
27	L	27	GLN	0	0.011	-0.001	7.142	-0.593	-0.593	0.000	0.000	0.000	0.000
28	L	28	ASP	-1	-0.825	-0.897	9.691	18.471	18.471	0.000	0.000	0.000	0.000
29	L	29	ILE	0	-0.035	-0.028	8.692	1.605	1.605	0.000	0.000	0.000	0.000
30	L	30	SER	0	-0.016	-0.034	11.352	-0.234	-0.234	0.000	0.000	0.000	0.000
31	L	31	THR	0	-0.002	-0.004	14.979	-0.585	-0.585	0.000	0.000	0.000	0.000
32	L	32	TYR	0	-0.018	0.006	12.470	-0.774	-0.774	0.000	0.000	0.000	0.000
33	L	33	LEU	0	-0.049	-0.015	12.187	2.086	2.086	0.000	0.000	0.000	0.000
34	L	34	ASN	0	-0.025	-0.027	13.964	-2.459	-2.459	0.000	0.000	0.000	0.000
35	L	35	TRP	0	0.049	0.021	14.915	1.152	1.152	0.000	0.000	0.000	0.000
36	L	36	TYR	0	-0.012	-0.020	14.632	-1.079	-1.079	0.000	0.000	0.000	0.000
37	L	37	GLN	0	0.046	0.021	18.458	-0.107	-0.107	0.000	0.000	0.000	0.000
38	L	38	GLN	0	-0.048	-0.024	19.066	0.236	0.236	0.000	0.000	0.000	0.000
39	L	39	LYS	1	0.835	0.905	21.396	-11.233	-11.233	0.000	0.000	0.000	0.000
40	L	40	PRO	0	0.030	0.003	24.411	0.355	0.355	0.000	0.000	0.000	0.000
41	L	41	ASP	-1	-0.860	-0.920	26.360	11.687	11.687	0.000	0.000	0.000	0.000
42	L	42	GLY	0	0.026	0.019	23.052	0.040	0.040	0.000	0.000	0.000	0.000
43	L	43	THR	0	-0.037	-0.007	22.248	0.953	0.953	0.000	0.000	0.000	0.000
44	L	44	VAL	0	0.019	-0.005	18.145	0.124	0.124	0.000	0.000	0.000	0.000
45	L	45	LYS	1	0.842	0.922	21.433	-12.893	-12.893	0.000	0.000	0.000	0.000
46	L	46	LEU	0	0.009	0.009	18.386	0.236	0.236	0.000	0.000	0.000	0.000
47	L	47	LEU	0	-0.039	-0.009	20.271	-0.781	-0.781	0.000	0.000	0.000	0.000
48	L	48	ILE	0	0.020	0.001	20.437	-0.650	-0.650	0.000	0.000	0.000	0.000
49	L	49	PHE	0	0.005	-0.008	18.417	0.888	0.888	0.000	0.000	0.000	0.000
50	L	50	TYR	0	-0.007	-0.003	17.414	-1.119	-1.119	0.000	0.000	0.000	0.000
51	L	51	THR	0	0.019	0.009	17.677	-0.812	-0.812	0.000	0.000	0.000	0.000
52	L	52	SER	0	-0.045	-0.020	18.995	-0.420	-0.420	0.000	0.000	0.000	0.000
53	L	53	ARG	1	0.915	0.976	22.150	-13.038	-13.038	0.000	0.000	0.000	0.000
54	L	54	LEU	0	0.052	0.033	23.184	0.530	0.530	0.000	0.000	0.000	0.000
55	L	55	ARG	1	0.840	0.933	23.525	-12.705	-12.705	0.000	0.000	0.000	0.000
56	L	56	SER	0	0.019	-0.015	25.994	-0.177	-0.177	0.000	0.000	0.000	0.000
57	L	57	GLY	0	0.020	0.007	28.778	0.230	0.230	0.000	0.000	0.000	0.000
58	L	58	VAL	0	-0.048	-0.004	25.327	-0.068	-0.068	0.000	0.000	0.000	0.000
59	L	59	PRO	0	0.042	0.020	28.705	-0.144	-0.144	0.000	0.000	0.000	0.000
60	L	60	SER	0	0.006	-0.009	29.543	0.320	0.320	0.000	0.000	0.000	0.000
61	L	61	ARG	1	0.759	0.856	30.236	-9.755	-9.755	0.000	0.000	0.000	0.000
62	L	62	PHE	0	-0.016	0.003	25.024	0.226	0.226	0.000	0.000	0.000	0.000
63	L	63	SER	0	0.022	0.007	25.777	-0.122	-0.122	0.000	0.000	0.000	0.000
64	L	64	GLY	0	0.007	0.004	21.998	0.294	0.294	0.000	0.000	0.000	0.000
65	L	65	SER	0	-0.031	-0.016	21.272	-0.537	-0.537	0.000	0.000	0.000	0.000
66	L	66	GLY	0	0.076	0.020	18.885	0.555	0.555	0.000	0.000	0.000	0.000
67	L	67	SER	0	-0.035	-0.028	18.384	-0.656	-0.656	0.000	0.000	0.000	0.000
68	L	68	GLY	0	0.069	0.051	15.642	0.039	0.039	0.000	0.000	0.000	0.000
69	L	69	THR	0	-0.017	-0.006	12.368	1.203	1.203	0.000	0.000	0.000	0.000
70	L	70	ASP	-1	-0.818	-0.857	14.029	17.247	17.247	0.000	0.000	0.000	0.000
71	L	71	TYR	0	0.033	-0.011	13.814	-0.752	-0.752	0.000	0.000	0.000	0.000
72	L	72	SER	0	-0.038	-0.025	17.479	-0.193	-0.193	0.000	0.000	0.000	0.000
73	L	73	LEU	0	0.001	0.014	19.898	0.008	0.008	0.000	0.000	0.000	0.000
74	L	74	THR	0	-0.025	-0.006	21.677	-0.133	-0.133	0.000	0.000	0.000	0.000
75	L	75	ILE	0	-0.003	0.005	24.351	0.010	0.010	0.000	0.000	0.000	0.000
76	L	76	SER	0	-0.029	-0.032	27.472	-0.259	-0.259	0.000	0.000	0.000	0.000
77	L	77	ASN	0	-0.014	-0.003	30.896	-0.170	-0.170	0.000	0.000	0.000	0.000
78	L	78	LEU	0	-0.036	-0.004	28.555	0.174	0.174	0.000	0.000	0.000	0.000
79	L	79	GLU	-1	-0.810	-0.897	31.884	8.819	8.819	0.000	0.000	0.000	0.000
80	L	80	GLN	0	0.019	-0.010	32.142	0.072	0.072	0.000	0.000	0.000	0.000
81	L	81	GLU	-1	-0.865	-0.945	31.712	9.142	9.142	0.000	0.000	0.000	0.000
82	L	82	ASP	-1	-0.784	-0.851	27.909	10.796	10.796	0.000	0.000	0.000	0.000
83	L	83	ILE	0	0.023	0.027	26.851	0.541	0.541	0.000	0.000	0.000	0.000
84	L	84	ALA	0	-0.025	-0.014	23.460	-0.001	-0.001	0.000	0.000	0.000	0.000
85	L	85	THR	0	0.001	0.010	18.262	-0.125	-0.125	0.000	0.000	0.000	0.000
86	L	86	TYR	0	-0.021	-0.009	19.156	0.242	0.242	0.000	0.000	0.000	0.000
87	L	87	PHE	0	0.028	0.022	13.629	0.315	0.315	0.000	0.000	0.000	0.000
88	L	89	GLN	0	0.037	0.009	10.181	-0.694	-0.694	0.000	0.000	0.000	0.000
89	L	90	GLN	0	0.027	0.005	5.271	-6.222	-6.222	0.000	0.000	0.000	0.000
90	L	91	GLY	0	0.000	-0.004	8.957	2.260	2.260	0.000	0.000	0.000	0.000
91	L	92	SER	0	-0.010	0.012	8.835	-1.550	-1.550	0.000	0.000	0.000	0.000
92	L	93	ARG	1	0.845	0.917	5.102	-30.162	-30.162	0.000	0.000	0.000	0.000
93	L	94	ILE	0	0.003	0.028	6.632	-0.897	-0.897	0.000	0.000	0.000	0.000
94	L	95	PRO	0	0.062	0.023	2.690	-6.608	-4.199	1.711	-1.639	-2.480	0.019
95	L	96	PRO	0	-0.012	-0.001	4.832	1.237	1.292	-0.001	-0.006	-0.047	0.000
96	L	97	THR	0	-0.011	-0.016	2.649	-0.497	0.451	0.220	-0.343	-0.825	0.001
97	L	98	PHE	0	0.033	0.000	6.134	-4.689	-4.689	0.000	0.000	0.000	0.000
98	L	99	GLY	0	0.022	0.010	7.991	2.014	2.014	0.000	0.000	0.000	0.000
99	L	100	GLY	0	-0.027	-0.025	10.379	-0.272	-0.272	0.000	0.000	0.000	0.000
100	L	101	GLY	0	-0.004	0.004	12.297	-0.908	-0.908	0.000	0.000	0.000	0.000
101	L	102	THR	0	-0.051	-0.044	15.441	0.037	0.037	0.000	0.000	0.000	0.000
102	L	103	LYS	1	0.832	0.917	18.869	-12.089	-12.089	0.000	0.000	0.000	0.000
103	L	104	LEU	0	-0.026	-0.016	21.933	-0.096	-0.096	0.000	0.000	0.000	0.000
104	L	105	GLU	-1	-0.855	-0.878	25.214	9.900	9.900	0.000	0.000	0.000	0.000
105	L	106	ILE	0	-0.019	-0.019	28.671	0.002	0.002	0.000	0.000	0.000	0.000
106	L	107	LEU	0	0.019	0.016	31.932	-0.151	-0.151	0.000	0.000	0.000	0.000
107	L	108	ARG	1	0.774	0.866	34.388	-8.027	-8.027	0.000	0.000	0.000	0.000
108	L	109	ALA	0	0.024	0.011	37.989	-0.012	-0.012	0.000	0.000	0.000	0.000
109	L	110	ASP	-1	-0.800	-0.891	40.755	7.658	7.658	0.000	0.000	0.000	0.000
110	L	111	ALA	0	-0.034	-0.006	41.344	-0.139	-0.139	0.000	0.000	0.000	0.000
111	L	112	ALA	0	0.039	0.020	42.174	0.139	0.139	0.000	0.000	0.000	0.000
112	L	113	PRO	0	-0.018	0.006	42.102	-0.016	-0.016	0.000	0.000	0.000	0.000
113	L	114	THR	0	0.009	-0.001	43.827	-0.232	-0.232	0.000	0.000	0.000	0.000
114	L	115	VAL	0	-0.032	-0.021	45.517	0.073	0.073	0.000	0.000	0.000	0.000
115	L	116	SER	0	-0.054	-0.029	46.165	-0.225	-0.225	0.000	0.000	0.000	0.000
116	L	117	ILE	0	-0.022	-0.015	46.566	0.162	0.162	0.000	0.000	0.000	0.000
117	L	118	PHE	0	0.013	0.005	46.741	-0.122	-0.122	0.000	0.000	0.000	0.000
118	L	119	PRO	0	0.009	0.011	48.730	0.111	0.111	0.000	0.000	0.000	0.000
119	L	120	PRO	0	0.008	0.002	49.097	0.060	0.060	0.000	0.000	0.000	0.000
120	L	121	SER	0	-0.003	-0.012	49.503	-0.094	-0.094	0.000	0.000	0.000	0.000
121	L	122	SER	0	0.047	0.004	51.274	0.016	0.016	0.000	0.000	0.000	0.000
122	L	123	GLU	-1	-0.812	-0.869	50.194	6.308	6.308	0.000	0.000	0.000	0.000
123	L	124	GLN	0	0.015	0.016	45.441	-0.047	-0.047	0.000	0.000	0.000	0.000
124	L	125	LEU	0	0.036	0.012	49.656	-0.002	-0.002	0.000	0.000	0.000	0.000
125	L	126	THR	0	-0.082	-0.059	52.706	-0.038	-0.038	0.000	0.000	0.000	0.000
126	L	127	SER	0	-0.031	-0.020	49.450	-0.036	-0.036	0.000	0.000	0.000	0.000
127	L	128	GLY	0	-0.013	0.006	50.597	0.052	0.052	0.000	0.000	0.000	0.000
128	L	129	GLY	0	-0.034	-0.009	47.654	0.016	0.016	0.000	0.000	0.000	0.000
129	L	130	ALA	0	0.015	-0.008	47.864	-0.136	-0.136	0.000	0.000	0.000	0.000
130	L	131	SER	0	-0.004	-0.009	43.756	0.093	0.093	0.000	0.000	0.000	0.000
131	L	132	VAL	0	-0.018	0.010	46.038	-0.080	-0.080	0.000	0.000	0.000	0.000
132	L	133	VAL	0	0.024	0.010	42.558	0.174	0.174	0.000	0.000	0.000	0.000
133	L	134	CYS	0	-0.068	-0.021	43.337	-0.052	-0.052	0.000	0.000	0.000	0.000
134	L	135	PHE	0	0.011	0.007	40.126	0.225	0.225	0.000	0.000	0.000	0.000
135	L	136	LEU	0	0.011	-0.006	40.284	-0.232	-0.232	0.000	0.000	0.000	0.000
136	L	137	ASN	0	0.039	0.002	40.292	0.367	0.367	0.000	0.000	0.000	0.000
137	L	138	ASN	0	-0.012	-0.021	40.042	-0.023	-0.023	0.000	0.000	0.000	0.000
138	L	139	PHE	0	-0.023	-0.006	36.673	-0.169	-0.169	0.000	0.000	0.000	0.000
139	L	140	TYR	0	0.028	-0.013	33.019	0.152	0.152	0.000	0.000	0.000	0.000
140	L	141	PRO	0	0.045	0.007	35.211	-0.260	-0.260	0.000	0.000	0.000	0.000
141	L	142	LYS	1	0.946	0.993	29.282	-10.319	-10.319	0.000	0.000	0.000	0.000
142	L	143	ASP	-1	-0.919	-0.957	33.140	9.292	9.292	0.000	0.000	0.000	0.000
143	L	144	ILE	0	-0.020	-0.007	35.469	-0.291	-0.291	0.000	0.000	0.000	0.000
144	L	145	ASN	0	-0.057	-0.025	37.114	0.032	0.032	0.000	0.000	0.000	0.000
145	L	146	VAL	0	0.019	0.003	39.554	-0.210	-0.210	0.000	0.000	0.000	0.000
146	L	147	LYS	1	0.824	0.911	41.243	-7.035	-7.035	0.000	0.000	0.000	0.000
147	L	148	TRP	0	0.028	0.000	42.266	-0.186	-0.186	0.000	0.000	0.000	0.000
148	L	149	LYS	1	0.796	0.877	46.253	-6.490	-6.490	0.000	0.000	0.000	0.000
149	L	150	ILE	0	0.023	0.000	48.548	-0.021	-0.021	0.000	0.000	0.000	0.000
150	L	151	ASP	-1	-0.776	-0.871	52.317	5.687	5.687	0.000	0.000	0.000	0.000
151	L	152	GLY	0	0.005	0.013	54.407	-0.081	-0.081	0.000	0.000	0.000	0.000
152	L	153	SER	0	-0.059	-0.028	52.005	0.098	0.098	0.000	0.000	0.000	0.000
153	L	154	GLU	-1	-0.772	-0.877	44.761	7.108	7.108	0.000	0.000	0.000	0.000
154	L	155	ARG	1	0.856	0.925	44.969	-6.971	-6.971	0.000	0.000	0.000	0.000
155	L	156	GLN	0	0.011	-0.014	41.495	0.182	0.182	0.000	0.000	0.000	0.000
156	L	157	ASN	0	0.008	0.007	41.185	0.098	0.098	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.058	0.026	40.738	-0.156	-0.156	0.000	0.000	0.000	0.000
158	L	159	VAL	0	-0.021	-0.001	38.947	-0.081	-0.081	0.000	0.000	0.000	0.000
159	L	160	LEU	0	-0.006	0.014	34.867	0.238	0.238	0.000	0.000	0.000	0.000
160	L	161	ASN	0	0.017	0.008	34.973	-0.401	-0.401	0.000	0.000	0.000	0.000
161	L	162	SER	0	0.000	-0.002	32.602	0.394	0.394	0.000	0.000	0.000	0.000
162	L	163	TRP	0	0.004	-0.008	31.512	-0.197	-0.197	0.000	0.000	0.000	0.000
163	L	164	THR	0	-0.004	-0.006	31.597	0.150	0.150	0.000	0.000	0.000	0.000
164	L	165	ASP	-1	-0.778	-0.880	26.668	11.591	11.591	0.000	0.000	0.000	0.000
165	L	166	GLN	0	-0.054	-0.018	29.802	-0.102	-0.102	0.000	0.000	0.000	0.000
166	L	167	ASP	-1	-0.804	-0.897	31.690	8.751	8.751	0.000	0.000	0.000	0.000
167	L	168	SER	0	-0.039	-0.032	32.099	0.147	0.147	0.000	0.000	0.000	0.000
168	L	169	LYS	1	0.820	0.897	33.875	-8.166	-8.166	0.000	0.000	0.000	0.000
169	L	170	ASP	-1	-0.775	-0.894	37.533	7.745	7.745	0.000	0.000	0.000	0.000
170	L	171	SER	0	-0.017	0.014	33.978	-0.105	-0.105	0.000	0.000	0.000	0.000
171	L	172	THR	0	-0.009	0.017	35.465	0.133	0.133	0.000	0.000	0.000	0.000
172	L	173	TYR	0	-0.056	-0.060	30.069	0.415	0.415	0.000	0.000	0.000	0.000
173	L	174	SER	0	0.029	0.026	35.651	-0.410	-0.410	0.000	0.000	0.000	0.000
174	L	175	MET	0	-0.052	-0.008	35.640	0.248	0.248	0.000	0.000	0.000	0.000
175	L	176	SER	0	-0.027	0.000	37.013	-0.262	-0.262	0.000	0.000	0.000	0.000
176	L	177	SER	0	0.038	0.001	37.633	0.176	0.176	0.000	0.000	0.000	0.000
177	L	178	THR	0	-0.012	-0.009	39.966	-0.221	-0.221	0.000	0.000	0.000	0.000
178	L	179	LEU	0	-0.010	0.019	40.960	0.156	0.156	0.000	0.000	0.000	0.000
179	L	180	THR	0	-0.011	-0.003	42.309	-0.154	-0.154	0.000	0.000	0.000	0.000
180	L	181	LEU	0	-0.065	-0.031	44.510	0.021	0.021	0.000	0.000	0.000	0.000
181	L	182	THR	0	-0.014	-0.020	47.461	0.074	0.074	0.000	0.000	0.000	0.000
182	L	183	LYS	1	0.924	0.955	49.757	-5.971	-5.971	0.000	0.000	0.000	0.000
183	L	184	ASP	-1	-0.803	-0.888	52.737	5.974	5.974	0.000	0.000	0.000	0.000
184	L	185	GLU	-1	-0.818	-0.881	50.305	6.117	6.117	0.000	0.000	0.000	0.000
185	L	186	TYR	0	-0.009	-0.012	51.307	-0.039	-0.039	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.890	-0.960	52.992	5.580	5.580	0.000	0.000	0.000	0.000
187	L	188	ARG	1	0.836	0.923	53.645	-6.031	-6.031	0.000	0.000	0.000	0.000
188	L	189	HIS	1	0.759	0.873	52.840	-6.029	-6.029	0.000	0.000	0.000	0.000
189	L	190	ASN	0	-0.009	-0.001	56.902	-0.029	-0.029	0.000	0.000	0.000	0.000
190	L	191	SER	0	0.008	-0.004	56.505	-0.025	-0.025	0.000	0.000	0.000	0.000
191	L	192	TYR	0	-0.033	-0.025	50.368	0.125	0.125	0.000	0.000	0.000	0.000
192	L	193	THR	0	-0.015	-0.023	50.102	-0.091	-0.091	0.000	0.000	0.000	0.000
193	L	195	GLU	-1	-0.816	-0.900	46.227	6.429	6.429	0.000	0.000	0.000	0.000
194	L	196	ALA	0	0.038	0.011	43.225	0.172	0.172	0.000	0.000	0.000	0.000
195	L	197	THR	0	-0.007	0.001	42.738	-0.199	-0.199	0.000	0.000	0.000	0.000
196	L	198	HIS	0	0.040	0.012	38.926	-0.004	-0.004	0.000	0.000	0.000	0.000
197	L	199	LYS	1	0.860	0.917	39.681	-7.720	-7.720	0.000	0.000	0.000	0.000
198	L	200	THR	0	-0.024	-0.029	42.485	-0.164	-0.164	0.000	0.000	0.000	0.000
199	L	201	SER	0	-0.071	-0.046	45.248	-0.220	-0.220	0.000	0.000	0.000	0.000
200	L	202	THR	0	0.001	0.011	47.114	0.100	0.100	0.000	0.000	0.000	0.000
201	L	203	SER	0	0.009	0.010	49.446	0.021	0.021	0.000	0.000	0.000	0.000
202	L	204	PRO	0	0.012	0.025	47.351	0.083	0.083	0.000	0.000	0.000	0.000
203	L	205	ILE	0	0.021	0.009	46.255	-0.167	-0.167	0.000	0.000	0.000	0.000
204	L	206	VAL	0	0.000	0.001	47.836	0.110	0.110	0.000	0.000	0.000	0.000
205	L	207	LYS	1	0.861	0.936	49.453	-6.332	-6.332	0.000	0.000	0.000	0.000
206	L	208	SER	0	0.055	0.018	50.795	0.139	0.139	0.000	0.000	0.000	0.000
207	L	209	PHE	0	-0.005	0.018	51.044	-0.036	-0.036	0.000	0.000	0.000	0.000
208	L	210	ASN	0	0.037	0.006	55.591	0.000	0.000	0.000	0.000	0.000	0.000
209	L	211	ARG	1	0.847	0.920	55.904	-5.599	-5.599	0.000	0.000	0.000	0.000
210	L	212	ALA	0	-0.002	0.013	58.569	-0.023	-0.023	0.000	0.000	0.000	0.000
211	L	213	ALA	0	-0.031	-0.011	59.046	0.002	0.002	0.000	0.000	0.000	0.000

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