FMO DATABASE

FMODB ID: VK281

Calculation Name: 15C8-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 15C8

Chain ID: L

ChEMBL ID:

UniProt ID: P01869

Base Structure: X-ray

Registration Date: 2023-09-26

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2145458.636516
FMO2-HF: Nuclear repulsion	2062789.641183
FMO2-HF: Total energy	-82668.995333
FMO2-MP2: Total energy	-82907.406745

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.
-112.673	-112.784	14.8	-6.7	-7.987	0.049

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 : -0.900 / q_NPA : -0.945

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	VAL	0	0.043	0.034	3.796	-5.676	-3.692	-0.006	-0.809	-1.168	0.002
4	L	4	LEU	0	0.006	0.005	5.807	-4.213	-4.213	0.000	0.000	0.000	0.000
5	L	5	THR	0	0.010	0.005	8.962	-0.833	-0.833	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.016	-0.013	11.760	0.199	0.199	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.031	0.011	15.097	-0.308	-0.308	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.084	0.031	18.568	-0.233	-0.233	0.000	0.000	0.000	0.000
9	L	9	ALA	0	0.054	0.038	17.901	0.319	0.319	0.000	0.000	0.000	0.000
10	L	10	ILE	0	-0.063	-0.032	19.374	-0.157	-0.157	0.000	0.000	0.000	0.000
11	L	11	MET	0	-0.047	-0.008	23.079	0.088	0.088	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.021	-0.018	26.009	0.062	0.062	0.000	0.000	0.000	0.000
13	L	13	ALA	0	-0.046	-0.012	29.658	-0.116	-0.116	0.000	0.000	0.000	0.000
14	L	14	SER	0	0.015	-0.007	31.707	-0.120	-0.120	0.000	0.000	0.000	0.000
15	L	15	LEU	0	0.010	-0.004	34.678	0.136	0.136	0.000	0.000	0.000	0.000
16	L	16	GLY	0	0.008	0.011	36.196	-0.208	-0.208	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.792	-0.843	33.208	9.448	9.448	0.000	0.000	0.000	0.000
18	L	18	ARG	1	0.947	0.986	30.140	-9.897	-9.897	0.000	0.000	0.000	0.000
19	L	19	VAL	0	0.002	-0.004	26.190	0.095	0.095	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.001	-0.001	24.098	-0.040	-0.040	0.000	0.000	0.000	0.000
21	L	21	MET	0	-0.015	0.025	20.609	0.173	0.173	0.000	0.000	0.000	0.000
22	L	22	THR	0	-0.024	-0.027	18.761	0.176	0.176	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.040	-0.009	13.115	0.812	0.812	0.000	0.000	0.000	0.000
24	L	24	THR	0	-0.016	-0.002	13.003	-1.133	-1.133	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.003	0.005	8.880	1.445	1.445	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.014	-0.005	5.694	-2.173	-2.173	0.000	0.000	0.000	0.000
27	L	27	SER	0	0.020	0.000	6.725	0.639	0.639	0.000	0.000	0.000	0.000
28	L	27	SER	0	-0.023	-0.010	8.691	-1.223	-1.223	0.000	0.000	0.000	0.000
29	L	28	VAL	0	-0.026	-0.016	8.495	2.238	2.238	0.000	0.000	0.000	0.000
30	L	29	SER	0	0.014	0.016	11.167	-1.871	-1.871	0.000	0.000	0.000	0.000
31	L	30	SER	0	0.065	0.029	13.932	0.592	0.592	0.000	0.000	0.000	0.000
32	L	31	SER	0	-0.020	-0.007	16.386	-0.061	-0.061	0.000	0.000	0.000	0.000
33	L	32	ASN	0	0.006	-0.004	11.914	-1.256	-1.256	0.000	0.000	0.000	0.000
34	L	33	LEU	0	-0.010	0.010	11.619	1.665	1.665	0.000	0.000	0.000	0.000
35	L	34	HIS	0	-0.001	0.011	13.484	-2.104	-2.104	0.000	0.000	0.000	0.000
36	L	35	TRP	0	0.031	0.010	15.097	1.277	1.277	0.000	0.000	0.000	0.000
37	L	36	TYR	0	0.015	0.005	15.099	-1.014	-1.014	0.000	0.000	0.000	0.000
38	L	37	GLN	0	0.036	0.033	19.157	-0.040	-0.040	0.000	0.000	0.000	0.000
39	L	38	GLN	0	-0.002	-0.001	19.220	0.035	0.035	0.000	0.000	0.000	0.000
40	L	39	LYS	1	0.866	0.898	22.420	-10.958	-10.958	0.000	0.000	0.000	0.000
41	L	40	PRO	0	0.028	0.006	25.592	0.172	0.172	0.000	0.000	0.000	0.000
42	L	41	GLY	0	0.021	0.022	26.382	-0.349	-0.349	0.000	0.000	0.000	0.000
43	L	42	SER	0	-0.026	-0.009	26.172	-0.101	-0.101	0.000	0.000	0.000	0.000
44	L	43	SER	0	0.048	0.030	22.080	0.269	0.269	0.000	0.000	0.000	0.000
45	L	44	PRO	0	0.026	0.008	17.949	-0.446	-0.446	0.000	0.000	0.000	0.000
46	L	45	LYS	1	0.842	0.926	20.844	-12.259	-12.259	0.000	0.000	0.000	0.000
47	L	46	LEU	0	0.008	-0.001	18.190	0.384	0.384	0.000	0.000	0.000	0.000
48	L	47	TRP	0	-0.037	-0.023	20.634	-0.548	-0.548	0.000	0.000	0.000	0.000
49	L	48	ILE	0	0.014	0.003	20.650	-0.521	-0.521	0.000	0.000	0.000	0.000
50	L	49	TYR	0	0.009	0.005	18.709	0.810	0.810	0.000	0.000	0.000	0.000
51	L	50	SER	0	0.004	-0.029	17.667	-0.653	-0.653	0.000	0.000	0.000	0.000
52	L	51	THR	0	-0.076	-0.044	16.966	-0.304	-0.304	0.000	0.000	0.000	0.000
53	L	52	SER	0	-0.066	-0.032	18.800	-0.366	-0.366	0.000	0.000	0.000	0.000
54	L	53	ASN	0	-0.014	0.007	22.277	-0.213	-0.213	0.000	0.000	0.000	0.000
55	L	54	LEU	0	0.010	0.009	23.340	0.469	0.469	0.000	0.000	0.000	0.000
56	L	55	ALA	0	0.005	0.008	23.399	-0.153	-0.153	0.000	0.000	0.000	0.000
57	L	56	SER	0	-0.014	-0.020	25.359	-0.429	-0.429	0.000	0.000	0.000	0.000
58	L	57	GLY	0	0.022	0.011	28.656	0.098	0.098	0.000	0.000	0.000	0.000
59	L	58	VAL	0	-0.044	-0.008	25.590	-0.119	-0.119	0.000	0.000	0.000	0.000
60	L	59	PRO	0	0.011	0.008	29.011	-0.140	-0.140	0.000	0.000	0.000	0.000
61	L	60	ALA	0	0.031	-0.001	30.382	0.278	0.278	0.000	0.000	0.000	0.000
62	L	61	ARG	1	0.700	0.818	31.185	-9.461	-9.461	0.000	0.000	0.000	0.000
63	L	62	PHE	0	0.004	0.007	25.739	0.278	0.278	0.000	0.000	0.000	0.000
64	L	63	SER	0	-0.015	-0.012	26.407	-0.213	-0.213	0.000	0.000	0.000	0.000
65	L	64	GLY	0	0.046	0.021	22.207	0.341	0.341	0.000	0.000	0.000	0.000
66	L	65	SER	0	-0.041	-0.027	21.328	-0.670	-0.670	0.000	0.000	0.000	0.000
67	L	66	GLY	0	0.055	0.018	18.702	0.624	0.624	0.000	0.000	0.000	0.000
68	L	67	SER	0	-0.033	-0.019	17.354	-0.517	-0.517	0.000	0.000	0.000	0.000
69	L	68	GLY	0	0.074	0.045	14.941	0.137	0.137	0.000	0.000	0.000	0.000
70	L	69	THR	0	0.012	0.010	11.757	0.968	0.968	0.000	0.000	0.000	0.000
71	L	70	SER	0	-0.012	0.002	13.645	0.571	0.571	0.000	0.000	0.000	0.000
72	L	71	TYR	0	0.026	0.004	13.302	-1.211	-1.211	0.000	0.000	0.000	0.000
73	L	72	SER	0	-0.001	-0.006	17.573	0.196	0.196	0.000	0.000	0.000	0.000
74	L	73	LEU	0	-0.030	-0.001	20.270	-0.120	-0.120	0.000	0.000	0.000	0.000
75	L	74	THR	0	-0.018	-0.037	22.210	0.091	0.091	0.000	0.000	0.000	0.000
76	L	75	ILE	0	0.013	0.023	25.987	-0.104	-0.104	0.000	0.000	0.000	0.000
77	L	76	SER	0	-0.031	-0.037	28.942	-0.104	-0.104	0.000	0.000	0.000	0.000
78	L	77	SER	0	-0.026	-0.035	32.228	-0.245	-0.245	0.000	0.000	0.000	0.000
79	L	78	MET	0	-0.008	0.021	29.669	0.105	0.105	0.000	0.000	0.000	0.000
80	L	79	GLU	-1	-0.807	-0.900	32.783	8.279	8.279	0.000	0.000	0.000	0.000
81	L	80	ALA	0	0.033	-0.001	32.855	0.270	0.270	0.000	0.000	0.000	0.000
82	L	81	GLU	-1	-0.826	-0.892	32.429	9.358	9.358	0.000	0.000	0.000	0.000
83	L	82	ASP	-1	-0.769	-0.855	28.838	10.452	10.452	0.000	0.000	0.000	0.000
84	L	83	ALA	0	0.015	0.028	27.590	0.507	0.507	0.000	0.000	0.000	0.000
85	L	84	ALA	0	-0.042	-0.015	24.534	-0.108	-0.108	0.000	0.000	0.000	0.000
86	L	85	THR	0	-0.018	-0.004	19.196	-0.133	-0.133	0.000	0.000	0.000	0.000
87	L	86	TYR	0	-0.008	-0.011	19.866	0.039	0.039	0.000	0.000	0.000	0.000
88	L	87	TYR	0	0.005	0.004	14.479	0.027	0.027	0.000	0.000	0.000	0.000
89	L	89	HIS	0	-0.003	-0.023	10.245	0.091	0.091	0.000	0.000	0.000	0.000
90	L	90	GLN	0	0.016	0.003	4.731	-4.011	-3.937	-0.001	-0.002	-0.071	0.000
91	L	91	TYR	0	0.018	-0.001	8.471	1.581	1.581	0.000	0.000	0.000	0.000
92	L	92	HIS	0	0.021	0.022	8.559	-2.319	-2.319	0.000	0.000	0.000	0.000
93	L	93	ARG	1	0.875	0.919	1.964	-80.120	-84.486	13.091	-4.670	-4.055	0.047
94	L	94	SER	0	0.023	0.038	4.778	0.643	0.747	-0.001	-0.008	-0.094	0.000
95	L	95	PRO	0	-0.010	-0.019	2.402	1.319	2.658	1.703	-0.929	-2.113	0.002
96	L	96	TYR	0	0.014	0.011	3.611	3.165	3.700	0.011	-0.240	-0.306	-0.002
97	L	97	THR	0	-0.021	-0.016	3.698	-1.332	-1.113	0.003	-0.042	-0.180	0.000
98	L	98	PHE	0	-0.001	-0.011	6.877	-2.843	-2.843	0.000	0.000	0.000	0.000
99	L	99	GLY	0	0.044	0.019	8.975	2.309	2.309	0.000	0.000	0.000	0.000
100	L	100	GLY	0	-0.044	-0.026	11.327	-0.691	-0.691	0.000	0.000	0.000	0.000
101	L	101	GLY	0	-0.010	-0.004	13.082	-1.055	-1.055	0.000	0.000	0.000	0.000
102	L	102	THR	0	-0.036	-0.038	16.221	0.346	0.346	0.000	0.000	0.000	0.000
103	L	103	LYS	1	0.837	0.921	19.631	-11.876	-11.876	0.000	0.000	0.000	0.000
104	L	104	LEU	0	0.001	-0.010	22.707	0.010	0.010	0.000	0.000	0.000	0.000
105	L	105	GLU	-1	-0.815	-0.846	25.837	10.318	10.318	0.000	0.000	0.000	0.000
106	L	106	ILE	0	0.018	-0.002	29.205	-0.001	-0.001	0.000	0.000	0.000	0.000
107	L	107	LYS	1	0.789	0.874	32.346	-9.615	-9.615	0.000	0.000	0.000	0.000
108	L	108	ARG	1	0.807	0.900	34.223	-8.218	-8.218	0.000	0.000	0.000	0.000
109	L	109	ALA	0	0.027	0.012	37.539	0.119	0.119	0.000	0.000	0.000	0.000
110	L	110	ASP	-1	-0.872	-0.943	38.067	8.468	8.468	0.000	0.000	0.000	0.000
111	L	111	ALA	0	-0.033	-0.017	39.614	-0.221	-0.221	0.000	0.000	0.000	0.000
112	L	112	ALA	0	0.031	0.021	40.068	0.203	0.203	0.000	0.000	0.000	0.000
113	L	113	PRO	0	0.003	0.015	39.627	-0.069	-0.069	0.000	0.000	0.000	0.000
114	L	114	THR	0	0.021	0.008	41.621	-0.125	-0.125	0.000	0.000	0.000	0.000
115	L	115	VAL	0	-0.043	-0.022	42.025	-0.036	-0.036	0.000	0.000	0.000	0.000
116	L	116	SER	0	-0.029	-0.011	44.279	-0.293	-0.293	0.000	0.000	0.000	0.000
117	L	117	ILE	0	-0.019	-0.008	44.666	0.184	0.184	0.000	0.000	0.000	0.000
118	L	118	PHE	0	-0.006	-0.006	45.279	-0.173	-0.173	0.000	0.000	0.000	0.000
119	L	119	PRO	0	0.015	0.005	46.996	0.132	0.132	0.000	0.000	0.000	0.000
120	L	120	PRO	0	0.016	0.022	47.264	0.022	0.022	0.000	0.000	0.000	0.000
121	L	121	SER	0	0.022	0.020	48.832	-0.152	-0.152	0.000	0.000	0.000	0.000
122	L	122	SER	0	0.023	-0.001	50.997	0.064	0.064	0.000	0.000	0.000	0.000
123	L	123	GLU	-1	-0.903	-0.931	50.881	6.155	6.155	0.000	0.000	0.000	0.000
124	L	124	GLN	0	0.066	0.025	44.289	-0.055	-0.055	0.000	0.000	0.000	0.000
125	L	125	LEU	0	0.021	0.013	49.743	0.021	0.021	0.000	0.000	0.000	0.000
126	L	126	THR	0	-0.071	-0.048	51.776	-0.083	-0.083	0.000	0.000	0.000	0.000
127	L	127	SER	0	-0.084	-0.047	49.154	0.013	0.013	0.000	0.000	0.000	0.000
128	L	128	GLY	0	0.043	0.026	49.896	0.065	0.065	0.000	0.000	0.000	0.000
129	L	129	GLY	0	-0.033	-0.010	46.459	0.100	0.100	0.000	0.000	0.000	0.000
130	L	130	ALA	0	-0.016	-0.024	45.728	-0.149	-0.149	0.000	0.000	0.000	0.000
131	L	131	SER	0	-0.017	-0.017	41.886	0.102	0.102	0.000	0.000	0.000	0.000
132	L	132	VAL	0	-0.011	0.008	43.926	-0.139	-0.139	0.000	0.000	0.000	0.000
133	L	133	VAL	0	0.007	0.007	41.398	0.229	0.229	0.000	0.000	0.000	0.000
134	L	134	CYS	0	-0.035	0.005	40.866	0.024	0.024	0.000	0.000	0.000	0.000
135	L	135	PHE	0	-0.004	0.003	40.378	0.247	0.247	0.000	0.000	0.000	0.000
136	L	136	LEU	0	0.019	-0.010	37.900	-0.182	-0.182	0.000	0.000	0.000	0.000
137	L	137	ASN	0	0.033	0.000	38.760	0.401	0.401	0.000	0.000	0.000	0.000
138	L	138	ASN	0	-0.010	-0.020	39.853	-0.152	-0.152	0.000	0.000	0.000	0.000
139	L	139	PHE	0	-0.006	0.015	34.241	-0.105	-0.105	0.000	0.000	0.000	0.000
140	L	140	TYR	0	0.036	-0.020	32.049	0.152	0.152	0.000	0.000	0.000	0.000
141	L	141	PRO	0	0.043	0.017	32.395	-0.187	-0.187	0.000	0.000	0.000	0.000
142	L	142	LYS	1	0.933	0.958	26.448	-11.536	-11.536	0.000	0.000	0.000	0.000
143	L	143	ASP	-1	-0.860	-0.895	29.624	10.712	10.712	0.000	0.000	0.000	0.000
144	L	144	ILE	0	-0.001	0.003	31.791	-0.338	-0.338	0.000	0.000	0.000	0.000
145	L	145	ASN	0	-0.047	-0.017	31.903	0.108	0.108	0.000	0.000	0.000	0.000
146	L	146	VAL	0	0.035	0.006	34.244	-0.296	-0.296	0.000	0.000	0.000	0.000
147	L	147	LYS	1	0.798	0.899	35.662	-7.971	-7.971	0.000	0.000	0.000	0.000
148	L	148	TRP	0	0.042	0.002	38.157	-0.308	-0.308	0.000	0.000	0.000	0.000
149	L	149	LYS	1	0.809	0.883	40.911	-7.314	-7.314	0.000	0.000	0.000	0.000
150	L	150	ILE	0	-0.006	-0.004	43.768	-0.084	-0.084	0.000	0.000	0.000	0.000
151	L	151	ASP	-1	-0.787	-0.901	46.694	6.222	6.222	0.000	0.000	0.000	0.000
152	L	152	GLY	0	-0.014	0.001	47.880	-0.049	-0.049	0.000	0.000	0.000	0.000
153	L	153	SER	0	-0.006	0.002	45.125	0.174	0.174	0.000	0.000	0.000	0.000
154	L	154	GLU	-1	-0.807	-0.897	37.962	8.235	8.235	0.000	0.000	0.000	0.000
155	L	155	ARG	1	0.744	0.832	40.093	-7.562	-7.562	0.000	0.000	0.000	0.000
156	L	156	GLN	0	-0.004	-0.016	34.198	0.214	0.214	0.000	0.000	0.000	0.000
157	L	157	ASN	0	0.019	0.015	35.487	0.019	0.019	0.000	0.000	0.000	0.000
158	L	158	GLY	0	0.073	0.036	36.070	-0.222	-0.222	0.000	0.000	0.000	0.000
159	L	159	VAL	0	-0.039	0.001	35.176	-0.150	-0.150	0.000	0.000	0.000	0.000
160	L	160	LEU	0	-0.016	0.002	32.670	0.327	0.327	0.000	0.000	0.000	0.000
161	L	161	ASN	0	0.013	0.013	31.548	-0.531	-0.531	0.000	0.000	0.000	0.000
162	L	162	SER	0	0.005	0.003	31.419	0.395	0.395	0.000	0.000	0.000	0.000
163	L	163	TRP	0	0.035	0.001	29.405	-0.179	-0.179	0.000	0.000	0.000	0.000
164	L	164	THR	0	-0.011	-0.002	31.577	0.058	0.058	0.000	0.000	0.000	0.000
165	L	165	ASP	-1	-0.813	-0.899	27.777	11.285	11.285	0.000	0.000	0.000	0.000
166	L	166	GLN	0	-0.054	-0.032	30.526	-0.112	-0.112	0.000	0.000	0.000	0.000
167	L	167	ASP	-1	-0.751	-0.848	32.520	8.019	8.019	0.000	0.000	0.000	0.000
168	L	168	SER	0	-0.039	-0.034	34.750	-0.048	-0.048	0.000	0.000	0.000	0.000
169	L	169	LYS	1	0.784	0.872	36.564	-7.891	-7.891	0.000	0.000	0.000	0.000
170	L	170	ASP	-1	-0.760	-0.849	39.522	7.790	7.790	0.000	0.000	0.000	0.000
171	L	171	SER	0	-0.022	-0.006	35.608	0.055	0.055	0.000	0.000	0.000	0.000
172	L	172	THR	0	-0.094	-0.054	35.608	0.225	0.225	0.000	0.000	0.000	0.000
173	L	173	TYR	0	-0.039	-0.046	29.329	0.327	0.327	0.000	0.000	0.000	0.000
174	L	174	SER	0	0.022	0.015	35.051	-0.385	-0.385	0.000	0.000	0.000	0.000
175	L	175	MET	0	-0.052	-0.004	33.434	0.286	0.286	0.000	0.000	0.000	0.000
176	L	176	SER	0	-0.008	0.002	35.679	-0.307	-0.307	0.000	0.000	0.000	0.000
177	L	177	SER	0	-0.012	-0.018	35.728	0.228	0.228	0.000	0.000	0.000	0.000
178	L	178	THR	0	0.010	-0.009	37.286	-0.335	-0.335	0.000	0.000	0.000	0.000
179	L	179	LEU	0	0.017	0.031	38.204	0.206	0.206	0.000	0.000	0.000	0.000
180	L	180	THR	0	-0.010	-0.009	39.592	-0.268	-0.268	0.000	0.000	0.000	0.000
181	L	181	LEU	0	-0.032	0.001	41.039	0.104	0.104	0.000	0.000	0.000	0.000
182	L	182	THR	0	0.053	0.019	43.900	-0.042	-0.042	0.000	0.000	0.000	0.000
183	L	183	LYS	1	0.842	0.895	46.705	-5.862	-5.862	0.000	0.000	0.000	0.000
184	L	184	ASP	-1	-0.822	-0.886	50.244	6.089	6.089	0.000	0.000	0.000	0.000
185	L	185	GLU	-1	-0.797	-0.896	44.150	7.114	7.114	0.000	0.000	0.000	0.000
186	L	186	TYR	0	0.027	0.021	48.023	-0.001	-0.001	0.000	0.000	0.000	0.000
187	L	187	GLU	-1	-0.819	-0.901	49.309	5.780	5.780	0.000	0.000	0.000	0.000
188	L	188	ARG	1	0.774	0.883	50.150	-6.220	-6.220	0.000	0.000	0.000	0.000
189	L	189	HIS	1	0.866	0.935	47.251	-6.539	-6.539	0.000	0.000	0.000	0.000
190	L	190	ASN	0	-0.048	-0.018	51.798	-0.105	-0.105	0.000	0.000	0.000	0.000
191	L	191	SER	0	0.009	-0.008	51.265	-0.029	-0.029	0.000	0.000	0.000	0.000
192	L	192	TYR	0	-0.043	-0.026	46.231	0.189	0.189	0.000	0.000	0.000	0.000
193	L	193	THR	0	0.017	0.018	44.710	-0.146	-0.146	0.000	0.000	0.000	0.000
194	L	195	GLU	-1	-0.803	-0.890	41.423	7.332	7.332	0.000	0.000	0.000	0.000
195	L	196	ALA	0	0.019	0.014	38.993	0.250	0.250	0.000	0.000	0.000	0.000
196	L	197	THR	0	-0.032	-0.014	37.208	-0.127	-0.127	0.000	0.000	0.000	0.000
197	L	198	HIS	0	0.039	0.004	36.014	0.061	0.061	0.000	0.000	0.000	0.000
198	L	199	LYS	1	0.891	0.920	31.645	-9.890	-9.890	0.000	0.000	0.000	0.000
199	L	200	THR	0	0.004	0.012	37.686	-0.156	-0.156	0.000	0.000	0.000	0.000
200	L	201	SER	0	-0.052	-0.036	40.815	-0.271	-0.271	0.000	0.000	0.000	0.000
201	L	202	THR	0	0.001	0.003	41.256	0.140	0.140	0.000	0.000	0.000	0.000
202	L	203	SER	0	-0.019	0.003	42.767	-0.051	-0.051	0.000	0.000	0.000	0.000
203	L	204	PRO	0	-0.003	-0.008	41.973	0.028	0.028	0.000	0.000	0.000	0.000
204	L	205	ILE	0	0.029	0.022	42.065	-0.200	-0.200	0.000	0.000	0.000	0.000
205	L	206	VAL	0	-0.008	0.000	43.709	0.148	0.148	0.000	0.000	0.000	0.000
206	L	207	LYS	1	0.851	0.923	45.845	-6.721	-6.721	0.000	0.000	0.000	0.000
207	L	208	SER	0	0.033	-0.016	46.646	0.140	0.140	0.000	0.000	0.000	0.000
208	L	209	PHE	0	-0.026	-0.006	47.808	-0.105	-0.105	0.000	0.000	0.000	0.000
209	L	210	ASN	0	0.069	0.031	51.670	0.121	0.121	0.000	0.000	0.000	0.000
210	L	211	ARG	1	0.884	0.942	52.531	-5.891	-5.891	0.000	0.000	0.000	0.000
211	L	212	ASN	0	-0.012	0.015	55.170	-0.094	-0.094	0.000	0.000	0.000	0.000

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