FMO DATABASE

FMODB ID: 724QK

Calculation Name: 3EOT-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EOT

Chain ID: L

ChEMBL ID:

UniProt ID: P01837

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2091754.738567
FMO2-HF: Nuclear repulsion	2009473.006397
FMO2-HF: Total energy	-82281.73217
FMO2-MP2: Total energy	-82522.179648

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:GLN)

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

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.
-8.462	-6.646	7.139	-3.539	-5.415	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.005

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	0.002	0.009	2.181	-7.140	-5.860	3.606	-1.977	-2.908	-0.017
4	L	4	LEU	0	0.009	-0.008	5.788	0.862	0.862	0.000	0.000	0.000	0.000
5	L	5	THR	0	-0.006	-0.002	9.344	-0.173	-0.173	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.021	-0.018	11.574	0.194	0.194	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.023	0.031	15.099	-0.040	-0.040	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.075	0.012	18.241	0.046	0.046	0.000	0.000	0.000	0.000
9	L	9	SER	0	0.049	0.010	17.516	-0.025	-0.025	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.068	-0.028	19.112	0.046	0.046	0.000	0.000	0.000	0.000
11	L	11	LEU	0	0.029	0.018	22.648	-0.019	-0.019	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.002	0.005	25.925	0.023	0.023	0.000	0.000	0.000	0.000
13	L	13	ALA	0	0.024	0.005	29.589	-0.010	-0.010	0.000	0.000	0.000	0.000
14	L	14	SER	0	-0.004	0.015	31.865	0.010	0.010	0.000	0.000	0.000	0.000
15	L	15	VAL	0	0.040	0.006	34.690	-0.002	-0.002	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.045	-0.019	35.888	0.000	0.000	0.000	0.000	0.000	0.000
17	L	17	ASP	-1	-0.874	-0.929	32.609	-0.151	-0.151	0.000	0.000	0.000	0.000
18	L	18	ARG	1	0.957	0.986	29.520	0.134	0.134	0.000	0.000	0.000	0.000
19	L	19	VAL	0	-0.010	-0.010	26.088	-0.020	-0.020	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.027	-0.015	23.449	0.030	0.030	0.000	0.000	0.000	0.000
21	L	21	ILE	0	-0.032	0.001	19.146	-0.032	-0.032	0.000	0.000	0.000	0.000
22	L	22	THR	0	0.025	0.013	17.345	0.055	0.055	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.060	-0.031	13.263	-0.117	-0.117	0.000	0.000	0.000	0.000
24	L	24	SER	0	0.022	0.010	13.554	0.088	0.088	0.000	0.000	0.000	0.000
25	L	25	ALA	0	-0.005	-0.002	9.131	-0.247	-0.247	0.000	0.000	0.000	0.000
26	L	26	SER	0	0.000	0.000	5.839	-0.240	-0.240	0.000	0.000	0.000	0.000
27	L	27	SER	0	0.002	-0.004	6.850	-0.224	-0.224	0.000	0.000	0.000	0.000
28	L	28	SER	0	-0.045	-0.026	8.897	0.120	0.120	0.000	0.000	0.000	0.000
29	L	29	VAL	0	0.028	0.023	8.625	0.220	0.220	0.000	0.000	0.000	0.000
30	L	30	ASN	0	-0.014	-0.010	10.861	-0.140	-0.140	0.000	0.000	0.000	0.000
31	L	31	SER	0	0.097	0.035	13.746	0.049	0.049	0.000	0.000	0.000	0.000
32	L	32	SER	0	-0.039	-0.025	16.646	-0.034	-0.034	0.000	0.000	0.000	0.000
33	L	33	ALA	0	-0.058	-0.019	11.924	0.059	0.059	0.000	0.000	0.000	0.000
34	L	34	LEU	0	0.021	0.019	12.156	0.161	0.161	0.000	0.000	0.000	0.000
35	L	35	PHE	0	-0.047	-0.025	14.155	-0.062	-0.062	0.000	0.000	0.000	0.000
36	L	36	TRP	0	0.032	0.007	15.644	-0.059	-0.059	0.000	0.000	0.000	0.000
37	L	37	TYR	0	-0.048	-0.043	15.320	0.026	0.026	0.000	0.000	0.000	0.000
38	L	38	GLN	0	0.009	0.013	19.608	-0.043	-0.043	0.000	0.000	0.000	0.000
39	L	39	GLN	0	-0.029	-0.022	20.175	0.010	0.010	0.000	0.000	0.000	0.000
40	L	40	LYS	1	0.777	0.872	23.057	0.007	0.007	0.000	0.000	0.000	0.000
41	L	41	PRO	0	0.070	0.030	25.084	0.015	0.015	0.000	0.000	0.000	0.000
42	L	42	GLY	0	0.009	0.009	25.006	0.012	0.012	0.000	0.000	0.000	0.000
43	L	43	LYS	1	0.874	0.946	25.627	-0.022	-0.022	0.000	0.000	0.000	0.000
44	L	44	ALA	0	0.040	0.020	22.872	-0.009	-0.009	0.000	0.000	0.000	0.000
45	L	45	PRO	0	0.004	-0.012	18.958	-0.021	-0.021	0.000	0.000	0.000	0.000
46	L	46	LYS	1	0.945	0.985	21.768	-0.056	-0.056	0.000	0.000	0.000	0.000
47	L	47	PRO	0	0.030	0.010	20.811	-0.020	-0.020	0.000	0.000	0.000	0.000
48	L	48	TRP	0	-0.020	-0.018	21.235	-0.019	-0.019	0.000	0.000	0.000	0.000
49	L	49	ILE	0	0.004	0.006	21.211	-0.011	-0.011	0.000	0.000	0.000	0.000
50	L	50	TYR	0	-0.001	0.003	19.555	0.031	0.031	0.000	0.000	0.000	0.000
51	L	51	LEU	0	-0.003	0.005	18.654	-0.040	-0.040	0.000	0.000	0.000	0.000
52	L	52	THR	0	0.004	-0.012	20.353	0.065	0.065	0.000	0.000	0.000	0.000
53	L	53	SER	0	0.013	0.034	22.556	-0.038	-0.038	0.000	0.000	0.000	0.000
54	L	54	ASN	0	-0.028	-0.025	24.293	0.013	0.013	0.000	0.000	0.000	0.000
55	L	55	LEU	0	-0.036	-0.003	27.841	-0.010	-0.010	0.000	0.000	0.000	0.000
56	L	56	ALA	0	0.034	0.019	30.633	-0.004	-0.004	0.000	0.000	0.000	0.000
57	L	57	SER	0	0.025	-0.006	34.065	0.010	0.010	0.000	0.000	0.000	0.000
58	L	58	GLY	0	0.024	0.011	37.241	-0.004	-0.004	0.000	0.000	0.000	0.000
59	L	59	VAL	0	-0.033	-0.002	31.502	0.002	0.002	0.000	0.000	0.000	0.000
60	L	60	PRO	0	-0.013	-0.003	32.831	0.010	0.010	0.000	0.000	0.000	0.000
61	L	61	SER	0	0.059	0.001	28.876	-0.002	-0.002	0.000	0.000	0.000	0.000
62	L	62	ARG	1	0.957	0.989	27.535	-0.129	-0.129	0.000	0.000	0.000	0.000
63	L	63	PHE	0	-0.047	-0.018	26.883	0.003	0.003	0.000	0.000	0.000	0.000
64	L	64	SER	0	0.008	0.000	22.808	0.015	0.015	0.000	0.000	0.000	0.000
65	L	65	GLY	0	0.041	0.017	23.243	-0.015	-0.015	0.000	0.000	0.000	0.000
66	L	66	SER	0	-0.043	-0.018	18.299	0.037	0.037	0.000	0.000	0.000	0.000
67	L	67	GLY	0	0.058	0.038	18.792	-0.034	-0.034	0.000	0.000	0.000	0.000
68	L	68	SER	0	-0.018	-0.017	14.280	0.050	0.050	0.000	0.000	0.000	0.000
69	L	69	GLY	0	0.044	0.018	14.246	-0.043	-0.043	0.000	0.000	0.000	0.000
70	L	70	THR	0	-0.007	-0.004	11.828	0.123	0.123	0.000	0.000	0.000	0.000
71	L	71	ASP	-1	-0.902	-0.944	13.835	-0.534	-0.534	0.000	0.000	0.000	0.000
72	L	72	TYR	0	-0.004	-0.011	13.898	0.135	0.135	0.000	0.000	0.000	0.000
73	L	73	THR	0	0.021	0.001	17.626	-0.047	-0.047	0.000	0.000	0.000	0.000
74	L	74	LEU	0	-0.026	0.021	20.437	0.055	0.055	0.000	0.000	0.000	0.000
75	L	75	THR	0	-0.004	-0.036	22.279	-0.032	-0.032	0.000	0.000	0.000	0.000
76	L	76	ILE	0	-0.009	0.005	25.954	0.025	0.025	0.000	0.000	0.000	0.000
77	L	77	SER	0	-0.044	-0.036	28.818	-0.013	-0.013	0.000	0.000	0.000	0.000
78	L	78	SER	0	0.043	0.014	32.050	-0.008	-0.008	0.000	0.000	0.000	0.000
79	L	79	LEU	0	-0.041	-0.007	30.327	0.010	0.010	0.000	0.000	0.000	0.000
80	L	80	GLN	0	0.044	0.019	32.683	0.007	0.007	0.000	0.000	0.000	0.000
81	L	81	PRO	0	0.044	0.009	33.004	-0.007	-0.007	0.000	0.000	0.000	0.000
82	L	82	GLU	-1	-0.964	-0.969	32.611	-0.015	-0.015	0.000	0.000	0.000	0.000
83	L	83	ASP	-1	-0.818	-0.904	29.108	-0.051	-0.051	0.000	0.000	0.000	0.000
84	L	84	PHE	0	-0.037	-0.005	27.746	-0.015	-0.015	0.000	0.000	0.000	0.000
85	L	85	ALA	0	-0.016	-0.007	24.780	0.027	0.027	0.000	0.000	0.000	0.000
86	L	86	THR	0	-0.009	0.012	19.277	-0.049	-0.049	0.000	0.000	0.000	0.000
87	L	87	TYR	0	-0.009	-0.010	20.323	0.059	0.059	0.000	0.000	0.000	0.000
88	L	88	TYR	0	-0.010	0.008	14.628	-0.081	-0.081	0.000	0.000	0.000	0.000
89	L	89	CYS	0	-0.013	0.023	12.337	0.017	0.017	0.000	0.000	0.000	0.000
90	L	90	GLN	0	0.058	0.036	11.130	-0.244	-0.244	0.000	0.000	0.000	0.000
91	L	91	GLN	0	0.034	0.032	5.286	-0.699	-0.659	-0.001	-0.002	-0.037	0.000
92	L	92	ILE	0	-0.027	-0.024	8.756	0.505	0.505	0.000	0.000	0.000	0.000
93	L	93	SER	0	0.009	0.005	8.619	-0.206	-0.206	0.000	0.000	0.000	0.000
94	L	94	GLY	0	-0.015	0.003	4.757	-0.413	-0.387	-0.001	-0.006	-0.018	0.000
95	L	95	ASN	0	-0.054	-0.013	4.994	-0.222	-0.222	0.000	0.000	0.000	0.000
96	L	96	PRO	0	0.041	-0.005	1.792	-1.162	-1.016	3.536	-1.517	-2.165	-0.002
97	L	97	TRP	0	0.023	0.013	4.493	1.433	1.533	-0.001	-0.011	-0.088	0.000
98	L	98	THR	0	-0.058	-0.032	3.908	-0.071	0.153	0.000	-0.026	-0.199	0.000
99	L	99	PHE	0	0.007	-0.007	7.098	-0.041	-0.041	0.000	0.000	0.000	0.000
100	L	100	GLY	0	0.024	0.005	9.439	-0.412	-0.412	0.000	0.000	0.000	0.000
101	L	101	GLN	0	-0.019	-0.011	11.605	0.023	0.023	0.000	0.000	0.000	0.000
102	L	102	GLY	0	-0.008	0.005	12.846	0.104	0.104	0.000	0.000	0.000	0.000
103	L	103	THR	0	-0.034	-0.025	16.393	-0.082	-0.082	0.000	0.000	0.000	0.000
104	L	104	LYS	1	0.925	0.973	19.498	0.294	0.294	0.000	0.000	0.000	0.000
105	L	105	VAL	0	0.013	-0.005	22.708	-0.023	-0.023	0.000	0.000	0.000	0.000
106	L	106	GLU	-1	-0.886	-0.945	25.836	-0.175	-0.175	0.000	0.000	0.000	0.000
107	L	107	ILE	0	0.010	0.008	29.146	-0.010	-0.010	0.000	0.000	0.000	0.000
108	L	108	LYS	1	0.850	0.929	32.600	0.183	0.183	0.000	0.000	0.000	0.000
109	L	109	ARG	1	0.858	0.897	35.194	0.088	0.088	0.000	0.000	0.000	0.000
110	L	110	ALA	0	0.005	0.016	38.598	-0.005	-0.005	0.000	0.000	0.000	0.000
111	L	111	ASP	-1	-0.852	-0.930	41.244	-0.110	-0.110	0.000	0.000	0.000	0.000
112	L	112	ALA	0	-0.034	-0.019	42.360	0.007	0.007	0.000	0.000	0.000	0.000
113	L	113	ALA	0	0.045	0.010	43.288	-0.005	-0.005	0.000	0.000	0.000	0.000
114	L	114	PRO	0	-0.024	0.007	43.145	0.004	0.004	0.000	0.000	0.000	0.000
115	L	115	THR	0	0.009	0.003	44.789	0.004	0.004	0.000	0.000	0.000	0.000
116	L	116	VAL	0	-0.002	-0.009	45.750	0.000	0.000	0.000	0.000	0.000	0.000
117	L	117	SER	0	-0.064	-0.030	46.927	0.005	0.005	0.000	0.000	0.000	0.000
118	L	118	ILE	0	0.022	0.000	47.342	-0.003	-0.003	0.000	0.000	0.000	0.000
119	L	119	PHE	0	-0.030	-0.012	47.352	0.004	0.004	0.000	0.000	0.000	0.000
120	L	120	PRO	0	0.008	0.002	49.282	-0.002	-0.002	0.000	0.000	0.000	0.000
121	L	121	PRO	0	0.015	0.018	49.559	0.002	0.002	0.000	0.000	0.000	0.000
122	L	122	SER	0	0.037	0.028	49.840	0.000	0.000	0.000	0.000	0.000	0.000
123	L	123	SER	0	-0.005	-0.009	51.672	0.000	0.000	0.000	0.000	0.000	0.000
124	L	124	GLU	-1	-0.815	-0.922	50.536	-0.002	-0.002	0.000	0.000	0.000	0.000
125	L	125	GLN	0	0.046	0.034	45.473	0.000	0.000	0.000	0.000	0.000	0.000
126	L	126	LEU	0	0.018	0.039	49.697	-0.001	-0.001	0.000	0.000	0.000	0.000
127	L	127	THR	0	-0.101	-0.058	52.667	0.000	0.000	0.000	0.000	0.000	0.000
128	L	128	SER	0	-0.085	-0.070	49.014	0.001	0.001	0.000	0.000	0.000	0.000
129	L	129	GLY	0	0.034	0.016	50.255	0.000	0.000	0.000	0.000	0.000	0.000
130	L	130	GLY	0	-0.043	-0.022	47.871	-0.004	-0.004	0.000	0.000	0.000	0.000
131	L	131	ALA	0	0.004	-0.018	48.149	0.002	0.002	0.000	0.000	0.000	0.000
132	L	132	SER	0	-0.031	-0.002	44.041	-0.003	-0.003	0.000	0.000	0.000	0.000
133	L	133	VAL	0	-0.007	0.004	46.397	0.003	0.003	0.000	0.000	0.000	0.000
134	L	134	VAL	0	0.002	0.005	43.034	-0.005	-0.005	0.000	0.000	0.000	0.000
135	L	135	CYS	0	-0.006	-0.003	43.945	0.001	0.001	0.000	0.000	0.000	0.000
136	L	136	PHE	0	-0.018	-0.004	41.079	-0.004	-0.004	0.000	0.000	0.000	0.000
137	L	137	LEU	0	0.015	-0.008	41.429	0.001	0.001	0.000	0.000	0.000	0.000
138	L	138	ASN	0	0.038	-0.002	40.940	-0.009	-0.009	0.000	0.000	0.000	0.000
139	L	139	ASN	0	-0.013	-0.011	40.378	0.002	0.002	0.000	0.000	0.000	0.000
140	L	140	PHE	0	-0.018	0.010	37.836	0.001	0.001	0.000	0.000	0.000	0.000
141	L	141	TYR	0	0.048	0.014	34.589	-0.005	-0.005	0.000	0.000	0.000	0.000
142	L	142	PRO	0	0.036	0.004	36.837	0.005	0.005	0.000	0.000	0.000	0.000
143	L	143	LYS	1	0.989	1.002	29.668	0.178	0.178	0.000	0.000	0.000	0.000
144	L	144	ASP	-1	-0.948	-0.959	34.573	-0.173	-0.173	0.000	0.000	0.000	0.000
145	L	145	ILE	0	-0.014	-0.017	36.623	0.009	0.009	0.000	0.000	0.000	0.000
146	L	146	ASN	0	-0.003	0.006	38.760	-0.010	-0.010	0.000	0.000	0.000	0.000
147	L	147	VAL	0	0.004	-0.004	41.148	0.007	0.007	0.000	0.000	0.000	0.000
148	L	148	LYS	1	0.864	0.949	42.858	0.082	0.082	0.000	0.000	0.000	0.000
149	L	149	TRP	0	-0.029	-0.030	43.223	0.006	0.006	0.000	0.000	0.000	0.000
150	L	150	LYS	1	0.857	0.938	47.476	0.068	0.068	0.000	0.000	0.000	0.000
151	L	151	ILE	0	0.011	-0.005	49.640	0.003	0.003	0.000	0.000	0.000	0.000
152	L	152	ASP	-1	-0.831	-0.919	53.253	-0.041	-0.041	0.000	0.000	0.000	0.000
153	L	153	GLY	0	0.005	0.010	55.398	0.000	0.000	0.000	0.000	0.000	0.000
154	L	154	SER	0	-0.029	-0.018	53.860	-0.003	-0.003	0.000	0.000	0.000	0.000
155	L	155	GLU	-1	-0.914	-0.958	46.019	-0.089	-0.089	0.000	0.000	0.000	0.000
156	L	156	ARG	1	0.920	0.968	46.760	0.060	0.060	0.000	0.000	0.000	0.000
157	L	157	GLN	0	0.128	0.061	42.383	0.003	0.003	0.000	0.000	0.000	0.000
158	L	158	ASN	0	-0.041	-0.031	42.348	-0.002	-0.002	0.000	0.000	0.000	0.000
159	L	159	GLY	0	0.068	0.028	41.753	0.005	0.005	0.000	0.000	0.000	0.000
160	L	160	VAL	0	-0.022	0.003	39.980	0.005	0.005	0.000	0.000	0.000	0.000
161	L	161	LEU	0	-0.006	0.002	35.465	-0.008	-0.008	0.000	0.000	0.000	0.000
162	L	162	ASN	0	0.063	0.038	35.958	0.016	0.016	0.000	0.000	0.000	0.000
163	L	163	SER	0	-0.028	-0.011	33.290	-0.010	-0.010	0.000	0.000	0.000	0.000
164	L	164	TRP	0	0.028	0.008	32.181	0.004	0.004	0.000	0.000	0.000	0.000
165	L	165	THR	0	0.008	0.007	31.906	-0.001	-0.001	0.000	0.000	0.000	0.000
166	L	166	ASP	-1	-0.943	-0.986	27.845	-0.115	-0.115	0.000	0.000	0.000	0.000
167	L	167	GLN	0	-0.016	-0.007	30.505	0.003	0.003	0.000	0.000	0.000	0.000
168	L	168	ASP	-1	-0.840	-0.912	32.246	-0.034	-0.034	0.000	0.000	0.000	0.000
169	L	169	SER	0	-0.043	-0.042	32.184	-0.002	-0.002	0.000	0.000	0.000	0.000
170	L	170	LYS	1	0.935	0.979	34.238	0.022	0.022	0.000	0.000	0.000	0.000
171	L	171	ASP	-1	-0.765	-0.850	37.962	-0.061	-0.061	0.000	0.000	0.000	0.000
172	L	172	SER	0	-0.002	-0.003	35.430	-0.008	-0.008	0.000	0.000	0.000	0.000
173	L	173	THR	0	-0.112	-0.083	36.433	-0.010	-0.010	0.000	0.000	0.000	0.000
174	L	174	TYR	0	-0.053	-0.056	30.886	0.000	0.000	0.000	0.000	0.000	0.000
175	L	175	SER	0	0.054	0.044	36.171	0.006	0.006	0.000	0.000	0.000	0.000
176	L	176	MET	0	-0.053	-0.009	36.240	-0.008	-0.008	0.000	0.000	0.000	0.000
177	L	177	SER	0	-0.054	-0.003	37.576	0.009	0.009	0.000	0.000	0.000	0.000
178	L	178	SER	0	0.027	-0.008	38.397	-0.006	-0.006	0.000	0.000	0.000	0.000
179	L	179	THR	0	0.016	0.001	40.382	0.009	0.009	0.000	0.000	0.000	0.000
180	L	180	LEU	0	-0.004	0.013	41.630	-0.005	-0.005	0.000	0.000	0.000	0.000
181	L	181	THR	0	0.010	0.006	42.460	0.008	0.008	0.000	0.000	0.000	0.000
182	L	182	LEU	0	-0.060	-0.024	44.769	-0.004	-0.004	0.000	0.000	0.000	0.000
183	L	183	THR	0	0.069	0.028	47.738	0.002	0.002	0.000	0.000	0.000	0.000
184	L	184	LYS	1	0.952	0.979	49.691	0.014	0.014	0.000	0.000	0.000	0.000
185	L	185	ASP	-1	-0.888	-0.954	52.714	-0.023	-0.023	0.000	0.000	0.000	0.000
186	L	186	GLU	-1	-0.878	-0.920	50.705	-0.044	-0.044	0.000	0.000	0.000	0.000
187	L	187	TYR	0	0.037	0.011	51.869	-0.002	-0.002	0.000	0.000	0.000	0.000
188	L	188	GLU	-1	-0.928	-0.967	53.447	-0.020	-0.020	0.000	0.000	0.000	0.000
189	L	189	ARG	1	0.841	0.930	53.852	0.035	0.035	0.000	0.000	0.000	0.000
190	L	190	HIS	1	0.800	0.886	53.706	0.042	0.042	0.000	0.000	0.000	0.000
191	L	191	ASN	0	0.027	0.018	57.263	0.003	0.003	0.000	0.000	0.000	0.000
192	L	192	SER	0	0.006	0.031	56.984	0.000	0.000	0.000	0.000	0.000	0.000
193	L	193	TYR	0	-0.034	-0.039	50.944	-0.004	-0.004	0.000	0.000	0.000	0.000
194	L	194	THR	0	0.021	0.021	51.329	0.003	0.003	0.000	0.000	0.000	0.000
195	L	195	CYS	0	-0.041	0.005	46.474	-0.002	-0.002	0.000	0.000	0.000	0.000
196	L	196	GLU	-1	-0.887	-0.971	47.758	-0.067	-0.067	0.000	0.000	0.000	0.000
197	L	197	ALA	0	0.016	0.003	44.651	-0.005	-0.005	0.000	0.000	0.000	0.000
198	L	198	THR	0	-0.029	-0.018	44.566	0.003	0.003	0.000	0.000	0.000	0.000
199	L	199	HIS	0	0.042	0.014	40.240	-0.002	-0.002	0.000	0.000	0.000	0.000
200	L	200	LYS	1	0.942	0.981	40.400	0.128	0.128	0.000	0.000	0.000	0.000
201	L	201	THR	0	-0.076	-0.041	44.011	0.002	0.002	0.000	0.000	0.000	0.000
202	L	202	SER	0	0.007	-0.015	46.527	0.005	0.005	0.000	0.000	0.000	0.000
203	L	203	THR	0	0.004	0.017	47.853	-0.003	-0.003	0.000	0.000	0.000	0.000
204	L	204	SER	0	-0.035	-0.006	49.970	0.000	0.000	0.000	0.000	0.000	0.000
205	L	205	PRO	0	-0.014	-0.010	49.008	0.001	0.001	0.000	0.000	0.000	0.000
206	L	206	ILE	0	0.023	0.020	47.339	0.005	0.005	0.000	0.000	0.000	0.000
207	L	207	VAL	0	0.012	0.009	49.384	-0.002	-0.002	0.000	0.000	0.000	0.000
208	L	208	LYS	1	0.876	0.945	50.346	0.046	0.046	0.000	0.000	0.000	0.000
209	L	209	SER	0	0.017	-0.023	51.721	-0.001	-0.001	0.000	0.000	0.000	0.000
210	L	210	PHE	0	0.010	0.016	51.444	0.002	0.002	0.000	0.000	0.000	0.000
211	L	211	ASN	0	0.046	0.014	56.282	-0.004	-0.004	0.000	0.000	0.000	0.000
212	L	212	ARG	1	0.878	0.937	56.349	0.029	0.029	0.000	0.000	0.000	0.000
213	L	213	ASN	0	-0.052	-0.032	58.320	0.002	0.002	0.000	0.000	0.000	0.000
214	L	214	GLU	-1	-0.941	-0.957	61.320	-0.026	-0.026	0.000	0.000	0.000	0.000

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