FMO DATABASE

FMODB ID: 6N5KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2093912.83266
FMO2-HF: Nuclear repulsion	2011629.773604
FMO2-HF: Total energy	-82283.059056
FMO2-MP2: Total energy	-82523.516497

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.
-18.02	-16.016	11.481	-5.936	-7.546	-0.045

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 : -0.033 / q_NPA : -0.034

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	0.029	0.036	1.843	-12.060	-13.714	8.338	-3.231	-3.453	-0.030
4	L	4	LEU	0	0.015	0.003	5.180	1.349	1.456	-0.001	-0.007	-0.099	0.000
5	L	5	THR	0	-0.023	-0.014	8.573	-0.190	-0.190	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.006	-0.014	11.256	0.141	0.141	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.016	0.018	14.681	-0.003	-0.003	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.061	0.021	17.990	0.044	0.044	0.000	0.000	0.000	0.000
9	L	9	SER	0	0.064	0.027	17.016	-0.059	-0.059	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.035	-0.013	18.557	0.024	0.024	0.000	0.000	0.000	0.000
11	L	11	LEU	0	-0.021	-0.006	22.149	-0.007	-0.007	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.018	0.018	25.422	0.021	0.021	0.000	0.000	0.000	0.000
13	L	13	ALA	0	0.000	-0.010	29.138	-0.004	-0.004	0.000	0.000	0.000	0.000
14	L	14	SER	0	-0.009	-0.015	31.239	0.008	0.008	0.000	0.000	0.000	0.000
15	L	15	VAL	0	-0.020	-0.006	34.037	-0.004	-0.004	0.000	0.000	0.000	0.000
16	L	16	GLY	0	0.015	0.016	35.401	0.006	0.006	0.000	0.000	0.000	0.000
17	L	17	ASP	-1	-0.809	-0.879	32.249	-0.201	-0.201	0.000	0.000	0.000	0.000
18	L	18	ARG	1	0.949	0.984	28.401	0.225	0.225	0.000	0.000	0.000	0.000
19	L	19	VAL	0	-0.016	-0.010	25.707	-0.015	-0.015	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.047	-0.039	23.549	0.018	0.018	0.000	0.000	0.000	0.000
21	L	21	ILE	0	-0.023	-0.009	18.989	-0.015	-0.015	0.000	0.000	0.000	0.000
22	L	22	THR	0	0.024	0.010	17.473	0.060	0.060	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.019	-0.023	13.479	-0.089	-0.089	0.000	0.000	0.000	0.000
24	L	24	SER	0	-0.002	0.010	13.801	0.094	0.094	0.000	0.000	0.000	0.000
25	L	25	ALA	0	-0.029	-0.022	8.995	-0.231	-0.231	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.001	-0.004	6.172	-0.315	-0.315	0.000	0.000	0.000	0.000
27	L	27	SER	0	0.006	-0.005	6.306	-0.222	-0.222	0.000	0.000	0.000	0.000
28	L	28	SER	0	-0.045	-0.025	8.737	0.037	0.037	0.000	0.000	0.000	0.000
29	L	29	VAL	0	0.013	0.023	8.481	0.169	0.169	0.000	0.000	0.000	0.000
30	L	30	ASN	0	0.028	0.011	10.662	-0.092	-0.092	0.000	0.000	0.000	0.000
31	L	31	SER	0	0.081	0.028	13.623	0.027	0.027	0.000	0.000	0.000	0.000
32	L	32	SER	0	-0.063	-0.039	16.538	-0.021	-0.021	0.000	0.000	0.000	0.000
33	L	33	ALA	0	-0.053	-0.018	11.770	0.054	0.054	0.000	0.000	0.000	0.000
34	L	34	LEU	0	0.010	0.009	11.852	0.063	0.063	0.000	0.000	0.000	0.000
35	L	35	PHE	0	-0.044	-0.019	13.938	0.011	0.011	0.000	0.000	0.000	0.000
36	L	36	TRP	0	0.011	-0.005	15.408	-0.118	-0.118	0.000	0.000	0.000	0.000
37	L	37	TYR	0	-0.028	-0.028	15.154	0.067	0.067	0.000	0.000	0.000	0.000
38	L	38	GLN	0	-0.003	0.002	19.467	-0.038	-0.038	0.000	0.000	0.000	0.000
39	L	39	GLN	0	-0.018	-0.005	19.464	-0.008	-0.008	0.000	0.000	0.000	0.000
40	L	40	LYS	1	0.814	0.893	22.437	0.123	0.123	0.000	0.000	0.000	0.000
41	L	41	PRO	0	0.054	0.013	24.824	0.008	0.008	0.000	0.000	0.000	0.000
42	L	42	GLY	0	0.024	0.018	24.771	0.019	0.019	0.000	0.000	0.000	0.000
43	L	43	LYS	1	0.851	0.931	24.652	0.086	0.086	0.000	0.000	0.000	0.000
44	L	44	ALA	0	0.063	0.036	21.683	-0.020	-0.020	0.000	0.000	0.000	0.000
45	L	45	PRO	0	-0.007	-0.013	17.730	-0.006	-0.006	0.000	0.000	0.000	0.000
46	L	46	LYS	1	0.956	0.993	20.849	0.101	0.101	0.000	0.000	0.000	0.000
47	L	47	PRO	0	0.030	0.010	20.259	-0.036	-0.036	0.000	0.000	0.000	0.000
48	L	48	TRP	0	-0.033	-0.025	20.860	0.006	0.006	0.000	0.000	0.000	0.000
49	L	49	ILE	0	0.007	0.002	20.789	0.003	0.003	0.000	0.000	0.000	0.000
50	L	50	TYR	0	0.000	0.008	19.055	-0.004	-0.004	0.000	0.000	0.000	0.000
51	L	51	LEU	0	0.018	0.015	18.325	-0.017	-0.017	0.000	0.000	0.000	0.000
52	L	52	THR	0	-0.012	-0.029	19.797	0.048	0.048	0.000	0.000	0.000	0.000
53	L	53	SER	0	0.039	0.046	21.869	-0.024	-0.024	0.000	0.000	0.000	0.000
54	L	54	ASN	0	-0.032	-0.018	23.835	0.001	0.001	0.000	0.000	0.000	0.000
55	L	55	LEU	0	-0.019	-0.006	27.615	-0.003	-0.003	0.000	0.000	0.000	0.000
56	L	56	ALA	0	0.038	0.024	30.452	-0.003	-0.003	0.000	0.000	0.000	0.000
57	L	57	SER	0	0.023	-0.005	34.079	0.009	0.009	0.000	0.000	0.000	0.000
58	L	58	GLY	0	0.024	0.014	37.184	-0.003	-0.003	0.000	0.000	0.000	0.000
59	L	59	VAL	0	-0.023	-0.004	31.330	0.004	0.004	0.000	0.000	0.000	0.000
60	L	60	PRO	0	-0.020	-0.001	32.618	0.005	0.005	0.000	0.000	0.000	0.000
61	L	61	SER	0	0.053	-0.004	28.633	-0.004	-0.004	0.000	0.000	0.000	0.000
62	L	62	ARG	1	0.934	0.984	27.319	-0.046	-0.046	0.000	0.000	0.000	0.000
63	L	63	PHE	0	-0.022	-0.009	26.678	0.002	0.002	0.000	0.000	0.000	0.000
64	L	64	SER	0	-0.005	-0.009	22.598	0.008	0.008	0.000	0.000	0.000	0.000
65	L	65	GLY	0	0.031	0.013	22.926	-0.007	-0.007	0.000	0.000	0.000	0.000
66	L	66	SER	0	-0.032	-0.007	18.220	0.016	0.016	0.000	0.000	0.000	0.000
67	L	67	GLY	0	0.050	0.032	18.698	-0.013	-0.013	0.000	0.000	0.000	0.000
68	L	68	SER	0	-0.015	-0.025	13.653	0.027	0.027	0.000	0.000	0.000	0.000
69	L	69	GLY	0	0.026	0.018	13.891	-0.007	-0.007	0.000	0.000	0.000	0.000
70	L	70	THR	0	0.020	0.012	11.524	0.068	0.068	0.000	0.000	0.000	0.000
71	L	71	ASP	-1	-0.870	-0.924	13.501	-0.839	-0.839	0.000	0.000	0.000	0.000
72	L	72	TYR	0	-0.004	-0.014	13.726	0.141	0.141	0.000	0.000	0.000	0.000
73	L	73	THR	0	-0.003	-0.010	17.533	-0.046	-0.046	0.000	0.000	0.000	0.000
74	L	74	LEU	0	0.007	0.031	20.148	0.047	0.047	0.000	0.000	0.000	0.000
75	L	75	THR	0	-0.040	-0.039	22.071	-0.021	-0.021	0.000	0.000	0.000	0.000
76	L	76	ILE	0	0.032	0.050	25.826	0.022	0.022	0.000	0.000	0.000	0.000
77	L	77	SER	0	-0.019	-0.027	28.543	-0.009	-0.009	0.000	0.000	0.000	0.000
78	L	78	SER	0	-0.031	-0.031	31.736	0.003	0.003	0.000	0.000	0.000	0.000
79	L	79	LEU	0	-0.023	0.002	29.410	0.007	0.007	0.000	0.000	0.000	0.000
80	L	80	GLN	0	0.018	0.005	32.305	0.019	0.019	0.000	0.000	0.000	0.000
81	L	81	PRO	0	0.023	0.003	32.647	-0.011	-0.011	0.000	0.000	0.000	0.000
82	L	82	GLU	-1	-0.949	-0.973	32.526	-0.100	-0.100	0.000	0.000	0.000	0.000
83	L	83	ASP	-1	-0.808	-0.896	28.614	-0.166	-0.166	0.000	0.000	0.000	0.000
84	L	84	PHE	0	-0.039	0.006	27.438	-0.023	-0.023	0.000	0.000	0.000	0.000
85	L	85	ALA	0	-0.011	0.000	24.132	0.023	0.023	0.000	0.000	0.000	0.000
86	L	86	THR	0	-0.008	-0.001	18.723	-0.020	-0.020	0.000	0.000	0.000	0.000
87	L	87	TYR	0	0.010	-0.005	19.800	0.041	0.041	0.000	0.000	0.000	0.000
88	L	88	TYR	0	-0.016	-0.015	14.474	-0.071	-0.071	0.000	0.000	0.000	0.000
89	L	89	CYS	0	-0.001	0.028	12.050	0.050	0.050	0.000	0.000	0.000	0.000
90	L	90	GLN	0	0.025	0.012	10.754	-0.202	-0.202	0.000	0.000	0.000	0.000
91	L	91	GLN	0	0.021	0.002	5.212	-0.165	-0.099	-0.001	-0.002	-0.062	0.000
92	L	92	ILE	0	-0.016	-0.010	8.702	0.211	0.211	0.000	0.000	0.000	0.000
93	L	93	SER	0	0.017	0.010	8.474	-0.099	-0.099	0.000	0.000	0.000	0.000
94	L	94	GLY	0	-0.013	-0.002	4.609	-0.479	-0.435	-0.001	-0.011	-0.032	0.000
95	L	95	ASN	0	-0.034	-0.004	4.044	0.020	0.231	0.002	-0.089	-0.123	0.000
96	L	96	PRO	0	0.055	0.009	2.093	-6.440	-3.710	3.138	-2.498	-3.370	-0.015
97	L	97	TRP	0	0.001	0.004	4.247	0.818	0.986	0.001	-0.036	-0.133	0.000
98	L	98	THR	0	-0.042	-0.026	3.771	0.109	0.441	0.005	-0.062	-0.274	0.000
99	L	99	PHE	0	0.013	-0.006	6.778	0.381	0.381	0.000	0.000	0.000	0.000
100	L	100	GLY	0	0.021	0.018	8.394	-0.590	-0.590	0.000	0.000	0.000	0.000
101	L	101	GLN	0	-0.037	-0.032	10.847	-0.018	-0.018	0.000	0.000	0.000	0.000
102	L	102	GLY	0	0.002	0.007	12.366	0.157	0.157	0.000	0.000	0.000	0.000
103	L	103	THR	0	-0.033	-0.032	15.726	-0.064	-0.064	0.000	0.000	0.000	0.000
104	L	104	LYS	1	0.784	0.901	19.039	0.323	0.323	0.000	0.000	0.000	0.000
105	L	105	VAL	0	0.011	0.005	22.247	-0.018	-0.018	0.000	0.000	0.000	0.000
106	L	106	GLU	-1	-0.775	-0.871	25.427	-0.216	-0.216	0.000	0.000	0.000	0.000
107	L	107	ILE	0	0.011	-0.001	28.775	-0.008	-0.008	0.000	0.000	0.000	0.000
108	L	108	LYS	1	0.848	0.925	31.742	0.236	0.236	0.000	0.000	0.000	0.000
109	L	109	ARG	1	0.844	0.903	34.890	0.122	0.122	0.000	0.000	0.000	0.000
110	L	110	ALA	0	0.035	0.029	38.258	-0.002	-0.002	0.000	0.000	0.000	0.000
111	L	111	ASP	-1	-0.777	-0.872	41.334	-0.130	-0.130	0.000	0.000	0.000	0.000
112	L	112	ALA	0	-0.025	-0.018	41.997	0.006	0.006	0.000	0.000	0.000	0.000
113	L	113	ALA	0	0.046	0.027	42.908	-0.005	-0.005	0.000	0.000	0.000	0.000
114	L	114	PRO	0	-0.007	0.008	42.871	0.002	0.002	0.000	0.000	0.000	0.000
115	L	115	THR	0	0.013	0.000	44.541	0.006	0.006	0.000	0.000	0.000	0.000
116	L	116	VAL	0	-0.024	-0.008	45.712	0.001	0.001	0.000	0.000	0.000	0.000
117	L	117	SER	0	-0.047	-0.011	46.318	0.005	0.005	0.000	0.000	0.000	0.000
118	L	118	ILE	0	0.016	-0.001	47.087	-0.003	-0.003	0.000	0.000	0.000	0.000
119	L	119	PHE	0	0.000	0.000	46.493	0.003	0.003	0.000	0.000	0.000	0.000
120	L	120	PRO	0	0.022	0.009	49.157	-0.002	-0.002	0.000	0.000	0.000	0.000
121	L	121	PRO	0	-0.005	0.013	49.073	0.000	0.000	0.000	0.000	0.000	0.000
122	L	122	SER	0	-0.018	-0.025	49.433	0.001	0.001	0.000	0.000	0.000	0.000
123	L	123	SER	0	-0.021	-0.030	51.209	0.001	0.001	0.000	0.000	0.000	0.000
124	L	124	GLU	-1	-0.756	-0.852	50.008	-0.013	-0.013	0.000	0.000	0.000	0.000
125	L	125	GLN	0	0.046	0.036	45.200	0.000	0.000	0.000	0.000	0.000	0.000
126	L	126	LEU	0	0.033	0.028	49.479	0.001	0.001	0.000	0.000	0.000	0.000
127	L	127	THR	0	-0.093	-0.060	52.630	0.002	0.002	0.000	0.000	0.000	0.000
128	L	128	SER	0	-0.091	-0.053	48.760	0.001	0.001	0.000	0.000	0.000	0.000
129	L	129	GLY	0	0.039	0.022	49.964	0.001	0.001	0.000	0.000	0.000	0.000
130	L	130	GLY	0	-0.036	-0.011	47.617	-0.002	-0.002	0.000	0.000	0.000	0.000
131	L	131	ALA	0	-0.004	-0.023	47.895	0.001	0.001	0.000	0.000	0.000	0.000
132	L	132	SER	0	-0.028	-0.019	43.686	-0.001	-0.001	0.000	0.000	0.000	0.000
133	L	133	VAL	0	-0.007	0.009	46.094	0.002	0.002	0.000	0.000	0.000	0.000
134	L	134	VAL	0	-0.017	-0.005	42.783	-0.004	-0.004	0.000	0.000	0.000	0.000
135	L	135	CYS	0	-0.043	-0.027	43.790	0.000	0.000	0.000	0.000	0.000	0.000
136	L	136	PHE	0	-0.016	-0.001	41.116	-0.004	-0.004	0.000	0.000	0.000	0.000
137	L	137	LEU	0	0.022	-0.003	41.174	0.003	0.003	0.000	0.000	0.000	0.000
138	L	138	ASN	0	0.027	-0.006	40.891	-0.010	-0.010	0.000	0.000	0.000	0.000
139	L	139	ASN	0	-0.026	-0.032	40.185	0.005	0.005	0.000	0.000	0.000	0.000
140	L	140	PHE	0	-0.001	0.016	37.418	0.002	0.002	0.000	0.000	0.000	0.000
141	L	141	TYR	0	0.030	-0.009	34.315	-0.007	-0.007	0.000	0.000	0.000	0.000
142	L	142	PRO	0	0.001	-0.010	36.089	0.007	0.007	0.000	0.000	0.000	0.000
143	L	143	LYS	1	0.858	0.922	28.614	0.225	0.225	0.000	0.000	0.000	0.000
144	L	144	ASP	-1	-0.916	-0.950	34.572	-0.183	-0.183	0.000	0.000	0.000	0.000
145	L	145	ILE	0	-0.044	-0.022	36.561	0.009	0.009	0.000	0.000	0.000	0.000
146	L	146	ASN	0	-0.008	-0.004	38.480	-0.006	-0.006	0.000	0.000	0.000	0.000
147	L	147	VAL	0	0.011	0.003	41.053	0.005	0.005	0.000	0.000	0.000	0.000
148	L	148	LYS	1	0.786	0.885	42.883	0.080	0.080	0.000	0.000	0.000	0.000
149	L	149	TRP	0	0.023	-0.007	43.395	0.006	0.006	0.000	0.000	0.000	0.000
150	L	150	LYS	1	0.779	0.883	47.351	0.065	0.065	0.000	0.000	0.000	0.000
151	L	151	ILE	0	0.007	0.003	50.273	0.002	0.002	0.000	0.000	0.000	0.000
152	L	152	ASP	-1	-0.745	-0.844	53.501	-0.039	-0.039	0.000	0.000	0.000	0.000
153	L	153	GLY	0	0.006	0.014	55.869	0.000	0.000	0.000	0.000	0.000	0.000
154	L	154	SER	0	-0.010	-0.001	53.946	-0.004	-0.004	0.000	0.000	0.000	0.000
155	L	155	GLU	-1	-0.828	-0.894	47.819	-0.077	-0.077	0.000	0.000	0.000	0.000
156	L	156	ARG	1	0.813	0.897	47.396	0.051	0.051	0.000	0.000	0.000	0.000
157	L	157	GLN	0	0.097	0.032	42.236	0.004	0.004	0.000	0.000	0.000	0.000
158	L	158	ASN	0	-0.042	-0.027	42.733	-0.002	-0.002	0.000	0.000	0.000	0.000
159	L	159	GLY	0	0.092	0.042	42.440	0.005	0.005	0.000	0.000	0.000	0.000
160	L	160	VAL	0	-0.059	0.000	40.320	0.003	0.003	0.000	0.000	0.000	0.000
161	L	161	LEU	0	-0.008	0.008	36.125	-0.006	-0.006	0.000	0.000	0.000	0.000
162	L	162	ASN	0	0.023	0.015	36.192	0.010	0.010	0.000	0.000	0.000	0.000
163	L	163	SER	0	-0.008	-0.001	32.974	-0.010	-0.010	0.000	0.000	0.000	0.000
164	L	164	TRP	0	0.026	0.013	32.258	0.009	0.009	0.000	0.000	0.000	0.000
165	L	165	THR	0	-0.015	-0.014	32.025	0.001	0.001	0.000	0.000	0.000	0.000
166	L	166	ASP	-1	-0.785	-0.908	26.631	-0.232	-0.232	0.000	0.000	0.000	0.000
167	L	167	GLN	0	0.002	0.016	29.977	0.001	0.001	0.000	0.000	0.000	0.000
168	L	168	ASP	-1	-0.770	-0.862	31.680	-0.094	-0.094	0.000	0.000	0.000	0.000
169	L	169	SER	0	-0.056	-0.038	31.577	-0.010	-0.010	0.000	0.000	0.000	0.000
170	L	170	LYS	1	0.867	0.914	33.643	0.085	0.085	0.000	0.000	0.000	0.000
171	L	171	ASP	-1	-0.761	-0.845	37.360	-0.101	-0.101	0.000	0.000	0.000	0.000
172	L	172	SER	0	-0.033	-0.009	34.352	-0.002	-0.002	0.000	0.000	0.000	0.000
173	L	173	THR	0	-0.080	-0.048	35.898	-0.009	-0.009	0.000	0.000	0.000	0.000
174	L	174	TYR	0	-0.032	-0.042	31.113	-0.006	-0.006	0.000	0.000	0.000	0.000
175	L	175	SER	0	0.026	0.021	36.026	0.011	0.011	0.000	0.000	0.000	0.000
176	L	176	MET	0	-0.060	-0.008	36.177	-0.009	-0.009	0.000	0.000	0.000	0.000
177	L	177	SER	0	-0.023	0.000	36.927	0.009	0.009	0.000	0.000	0.000	0.000
178	L	178	SER	0	0.008	-0.017	38.367	-0.006	-0.006	0.000	0.000	0.000	0.000
179	L	179	THR	0	0.022	0.001	39.966	0.007	0.007	0.000	0.000	0.000	0.000
180	L	180	LEU	0	0.015	0.031	41.834	-0.002	-0.002	0.000	0.000	0.000	0.000
181	L	181	THR	0	-0.011	-0.005	42.444	0.006	0.006	0.000	0.000	0.000	0.000
182	L	182	LEU	0	-0.051	-0.019	44.710	-0.002	-0.002	0.000	0.000	0.000	0.000
183	L	183	THR	0	0.039	0.005	47.690	0.001	0.001	0.000	0.000	0.000	0.000
184	L	184	LYS	1	0.839	0.902	49.787	0.014	0.014	0.000	0.000	0.000	0.000
185	L	185	ASP	-1	-0.775	-0.881	52.810	-0.023	-0.023	0.000	0.000	0.000	0.000
186	L	186	GLU	-1	-0.811	-0.888	50.363	-0.038	-0.038	0.000	0.000	0.000	0.000
187	L	187	TYR	0	0.019	-0.002	51.702	-0.002	-0.002	0.000	0.000	0.000	0.000
188	L	188	GLU	-1	-0.834	-0.900	53.418	-0.019	-0.019	0.000	0.000	0.000	0.000
189	L	189	ARG	1	0.792	0.901	53.427	0.027	0.027	0.000	0.000	0.000	0.000
190	L	190	HIS	1	0.833	0.912	53.575	0.037	0.037	0.000	0.000	0.000	0.000
191	L	191	ASN	0	-0.024	-0.013	57.553	0.003	0.003	0.000	0.000	0.000	0.000
192	L	192	SER	0	-0.012	-0.013	57.104	0.000	0.000	0.000	0.000	0.000	0.000
193	L	193	TYR	0	-0.038	-0.050	51.244	-0.002	-0.002	0.000	0.000	0.000	0.000
194	L	194	THR	0	-0.024	-0.027	51.818	0.001	0.001	0.000	0.000	0.000	0.000
195	L	195	CYS	0	-0.003	0.007	46.654	-0.001	-0.001	0.000	0.000	0.000	0.000
196	L	196	GLU	-1	-0.798	-0.909	47.766	-0.071	-0.071	0.000	0.000	0.000	0.000
197	L	197	ALA	0	0.024	0.008	44.835	-0.005	-0.005	0.000	0.000	0.000	0.000
198	L	198	THR	0	-0.024	-0.008	44.387	0.002	0.002	0.000	0.000	0.000	0.000
199	L	199	HIS	0	0.048	0.021	39.970	0.000	0.000	0.000	0.000	0.000	0.000
200	L	200	LYS	1	0.826	0.903	40.615	0.139	0.139	0.000	0.000	0.000	0.000
201	L	201	THR	0	-0.025	-0.030	43.768	0.002	0.002	0.000	0.000	0.000	0.000
202	L	202	SER	0	-0.021	-0.016	46.330	0.005	0.005	0.000	0.000	0.000	0.000
203	L	203	THR	0	0.000	0.008	47.929	-0.003	-0.003	0.000	0.000	0.000	0.000
204	L	204	SER	0	-0.025	-0.004	50.044	0.001	0.001	0.000	0.000	0.000	0.000
205	L	205	PRO	0	-0.009	-0.007	48.682	-0.001	-0.001	0.000	0.000	0.000	0.000
206	L	206	ILE	0	0.018	0.015	47.166	0.005	0.005	0.000	0.000	0.000	0.000
207	L	207	VAL	0	-0.010	-0.001	49.103	-0.001	-0.001	0.000	0.000	0.000	0.000
208	L	208	LYS	1	0.835	0.907	50.287	0.060	0.060	0.000	0.000	0.000	0.000
209	L	209	SER	0	0.045	0.014	51.817	-0.002	-0.002	0.000	0.000	0.000	0.000
210	L	210	PHE	0	0.019	0.025	51.526	0.001	0.001	0.000	0.000	0.000	0.000
211	L	211	ASN	0	-0.011	-0.031	56.365	-0.002	-0.002	0.000	0.000	0.000	0.000
212	L	212	ARG	1	0.852	0.931	56.235	0.029	0.029	0.000	0.000	0.000	0.000
213	L	213	ASN	0	0.020	0.017	58.348	0.001	0.001	0.000	0.000	0.000	0.000
214	L	214	GLU	-1	-0.944	-0.945	61.053	-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:GLN)