FMO DATABASE

FMODB ID: QY9RY

Calculation Name: 1FMD-3-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FMD

Chain ID: 3

ChEMBL ID:

UniProt ID: P15072

Base Structure: X-ray

Registration Date: 2023-09-20

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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2205135.373884
FMO2-HF: Nuclear repulsion	2119554.974155
FMO2-HF: Total energy	-85580.399729
FMO2-MP2: Total energy	-85825.161845

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(3:1:GLY)

Summations of interaction energy for fragment #1(3:1:GLY)

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.
0.17	1.845	-0.011	-0.926	-0.739	0.003

Interaction energy analysis for fragmet #1(3:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.018

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	3	3	PHE	0	0.011	0.003	3.870	0.191	1.866	-0.011	-0.926	-0.739	0.003
4	3	4	PRO	0	-0.010	0.009	6.235	0.176	0.176	0.000	0.000	0.000	0.000
5	3	5	VAL	0	0.015	-0.010	8.453	0.041	0.041	0.000	0.000	0.000	0.000
6	3	6	ALA	0	0.012	0.011	12.181	0.068	0.068	0.000	0.000	0.000	0.000
7	3	7	CYS	0	-0.050	-0.028	15.342	-0.029	-0.029	0.000	0.000	0.000	0.000
8	3	8	SER	0	-0.003	-0.004	17.547	0.032	0.032	0.000	0.000	0.000	0.000
9	3	9	ASP	-1	-0.867	-0.929	20.707	-0.100	-0.100	0.000	0.000	0.000	0.000
10	3	10	GLY	0	-0.037	-0.021	23.900	0.002	0.002	0.000	0.000	0.000	0.000
11	3	11	TYR	0	-0.037	-0.011	23.441	-0.004	-0.004	0.000	0.000	0.000	0.000
12	3	12	GLY	0	0.012	0.004	24.764	-0.007	-0.007	0.000	0.000	0.000	0.000
13	3	13	ASN	0	-0.035	-0.025	25.659	-0.004	-0.004	0.000	0.000	0.000	0.000
14	3	14	MET	0	0.004	0.002	29.125	-0.005	-0.005	0.000	0.000	0.000	0.000
15	3	15	VAL	0	0.023	0.005	31.237	-0.003	-0.003	0.000	0.000	0.000	0.000
16	3	16	THR	0	0.009	0.003	34.009	-0.006	-0.006	0.000	0.000	0.000	0.000
17	3	17	THR	0	-0.017	-0.012	36.124	0.005	0.005	0.000	0.000	0.000	0.000
18	3	18	ASP	-1	-0.804	-0.874	30.279	-0.176	-0.176	0.000	0.000	0.000	0.000
19	3	19	PRO	0	-0.017	0.002	31.252	0.001	0.001	0.000	0.000	0.000	0.000
20	3	20	LYS	1	0.807	0.892	26.275	0.190	0.190	0.000	0.000	0.000	0.000
21	3	21	THR	0	-0.003	-0.003	29.171	0.012	0.012	0.000	0.000	0.000	0.000
22	3	22	ALA	0	-0.017	-0.010	28.729	-0.014	-0.014	0.000	0.000	0.000	0.000
23	3	23	ASP	-1	-0.897	-0.943	25.090	-0.293	-0.293	0.000	0.000	0.000	0.000
24	3	24	PRO	0	-0.051	-0.021	27.651	0.019	0.019	0.000	0.000	0.000	0.000
25	3	25	ALA	0	0.030	0.003	29.115	-0.011	-0.011	0.000	0.000	0.000	0.000
26	3	26	TYR	0	-0.035	-0.020	31.323	0.007	0.007	0.000	0.000	0.000	0.000
27	3	27	GLY	0	0.024	0.003	34.166	-0.003	-0.003	0.000	0.000	0.000	0.000
28	3	28	LYS	1	0.917	0.955	32.115	0.191	0.191	0.000	0.000	0.000	0.000
29	3	29	VAL	0	0.043	0.044	37.112	0.007	0.007	0.000	0.000	0.000	0.000
30	3	30	TYR	0	-0.006	-0.015	38.450	-0.005	-0.005	0.000	0.000	0.000	0.000
31	3	31	ASN	0	-0.021	-0.010	41.685	0.008	0.008	0.000	0.000	0.000	0.000
32	3	32	PRO	0	0.061	0.027	45.077	0.000	0.000	0.000	0.000	0.000	0.000
33	3	33	PRO	0	-0.011	0.006	48.725	-0.002	-0.002	0.000	0.000	0.000	0.000
34	3	34	ARG	1	0.964	0.964	44.710	0.100	0.100	0.000	0.000	0.000	0.000
35	3	35	THR	0	-0.002	-0.008	51.924	-0.001	-0.001	0.000	0.000	0.000	0.000
36	3	36	ALA	0	-0.004	-0.002	52.910	0.002	0.002	0.000	0.000	0.000	0.000
37	3	37	LEU	0	0.016	0.022	53.236	0.002	0.002	0.000	0.000	0.000	0.000
38	3	38	PRO	0	0.001	-0.009	56.301	-0.001	-0.001	0.000	0.000	0.000	0.000
39	3	39	GLY	0	0.020	0.013	57.949	-0.001	-0.001	0.000	0.000	0.000	0.000
40	3	40	ARG	1	0.899	0.961	47.950	0.082	0.082	0.000	0.000	0.000	0.000
41	3	41	PHE	0	0.020	0.029	52.632	0.001	0.001	0.000	0.000	0.000	0.000
42	3	42	THR	0	-0.109	-0.083	49.796	-0.004	-0.004	0.000	0.000	0.000	0.000
43	3	43	ASN	0	0.014	0.006	49.828	-0.002	-0.002	0.000	0.000	0.000	0.000
44	3	44	TYR	0	0.044	0.018	49.718	0.001	0.001	0.000	0.000	0.000	0.000
45	3	45	LEU	0	0.052	0.012	53.576	0.003	0.003	0.000	0.000	0.000	0.000
46	3	46	ASP	-1	-0.797	-0.876	54.158	-0.065	-0.065	0.000	0.000	0.000	0.000
47	3	47	VAL	0	-0.021	-0.024	57.067	0.002	0.002	0.000	0.000	0.000	0.000
48	3	48	ALA	0	0.015	0.015	58.404	0.002	0.002	0.000	0.000	0.000	0.000
49	3	49	GLU	-1	-0.790	-0.870	59.535	-0.047	-0.047	0.000	0.000	0.000	0.000
50	3	50	ALA	0	-0.040	-0.023	61.523	0.002	0.002	0.000	0.000	0.000	0.000
51	3	51	CYS	0	-0.074	-0.032	62.999	0.001	0.001	0.000	0.000	0.000	0.000
52	3	52	PRO	0	-0.013	0.010	64.538	0.000	0.000	0.000	0.000	0.000	0.000
53	3	53	THR	0	0.002	-0.007	64.924	0.000	0.000	0.000	0.000	0.000	0.000
54	3	54	PHE	0	-0.015	-0.020	67.611	0.000	0.000	0.000	0.000	0.000	0.000
55	3	55	LEU	0	0.015	0.047	69.048	-0.001	-0.001	0.000	0.000	0.000	0.000
56	3	56	MET	0	-0.077	-0.013	70.940	0.001	0.001	0.000	0.000	0.000	0.000
57	3	57	PHE	0	0.025	-0.002	72.896	0.000	0.000	0.000	0.000	0.000	0.000
58	3	58	GLU	-1	-0.837	-0.902	75.870	-0.027	-0.027	0.000	0.000	0.000	0.000
59	3	59	ASN	0	-0.030	-0.037	75.107	0.000	0.000	0.000	0.000	0.000	0.000
60	3	61	VAL	0	0.006	0.030	75.728	-0.001	-0.001	0.000	0.000	0.000	0.000
61	3	62	PRO	0	0.013	0.005	73.914	0.000	0.000	0.000	0.000	0.000	0.000
62	3	63	TYR	0	-0.024	-0.026	75.305	-0.001	-0.001	0.000	0.000	0.000	0.000
63	3	64	VAL	0	0.019	0.024	78.153	0.000	0.000	0.000	0.000	0.000	0.000
64	3	65	SER	0	-0.061	-0.037	80.659	0.000	0.000	0.000	0.000	0.000	0.000
65	3	66	THR	0	0.007	-0.022	84.473	0.000	0.000	0.000	0.000	0.000	0.000
66	3	67	ARG	1	0.874	0.933	87.192	0.020	0.020	0.000	0.000	0.000	0.000
67	3	68	THR	0	-0.019	-0.011	89.042	0.001	0.001	0.000	0.000	0.000	0.000
68	3	69	ASP	-1	-0.761	-0.853	90.738	-0.019	-0.019	0.000	0.000	0.000	0.000
69	3	70	GLY	0	-0.025	-0.014	92.103	0.000	0.000	0.000	0.000	0.000	0.000
70	3	71	GLN	0	0.038	0.010	88.786	-0.001	-0.001	0.000	0.000	0.000	0.000
71	3	72	ARG	1	0.853	0.917	84.525	0.021	0.021	0.000	0.000	0.000	0.000
72	3	73	LEU	0	0.048	0.043	79.819	-0.001	-0.001	0.000	0.000	0.000	0.000
73	3	74	LEU	0	-0.079	-0.050	81.433	0.000	0.000	0.000	0.000	0.000	0.000
74	3	75	ALA	0	-0.011	-0.009	76.635	0.000	0.000	0.000	0.000	0.000	0.000
75	3	76	LYS	1	0.927	0.972	75.049	0.024	0.024	0.000	0.000	0.000	0.000
76	3	77	PHE	0	-0.049	-0.019	69.853	0.000	0.000	0.000	0.000	0.000	0.000
77	3	78	ASP	-1	-0.778	-0.886	68.212	-0.029	-0.029	0.000	0.000	0.000	0.000
78	3	79	VAL	0	-0.016	-0.006	64.800	-0.001	-0.001	0.000	0.000	0.000	0.000
79	3	80	SER	0	0.012	0.003	62.329	-0.001	-0.001	0.000	0.000	0.000	0.000
80	3	81	LEU	0	-0.020	-0.016	59.120	0.000	0.000	0.000	0.000	0.000	0.000
81	3	82	ALA	0	0.003	0.006	61.087	-0.001	-0.001	0.000	0.000	0.000	0.000
82	3	83	ALA	0	0.008	0.030	62.760	0.001	0.001	0.000	0.000	0.000	0.000
83	3	84	LYS	1	0.907	0.922	66.514	0.028	0.028	0.000	0.000	0.000	0.000
84	3	85	HIS	0	0.020	0.022	68.993	-0.001	-0.001	0.000	0.000	0.000	0.000
85	3	86	MET	0	0.019	0.009	64.639	0.000	0.000	0.000	0.000	0.000	0.000
86	3	87	SER	0	-0.015	-0.024	65.017	-0.002	-0.002	0.000	0.000	0.000	0.000
87	3	88	ASN	0	-0.073	-0.037	65.007	0.000	0.000	0.000	0.000	0.000	0.000
88	3	89	THR	0	0.003	0.003	64.302	-0.001	-0.001	0.000	0.000	0.000	0.000
89	3	90	TYR	0	0.015	-0.010	56.643	-0.001	-0.001	0.000	0.000	0.000	0.000
90	3	91	LEU	0	0.010	0.003	59.562	-0.002	-0.002	0.000	0.000	0.000	0.000
91	3	92	ALA	0	0.050	0.033	59.379	-0.001	-0.001	0.000	0.000	0.000	0.000
92	3	93	GLY	0	-0.020	-0.011	59.079	-0.001	-0.001	0.000	0.000	0.000	0.000
93	3	94	LEU	0	-0.046	-0.007	53.733	-0.002	-0.002	0.000	0.000	0.000	0.000
94	3	95	ALA	0	0.052	0.003	54.775	-0.002	-0.002	0.000	0.000	0.000	0.000
95	3	96	GLN	0	-0.008	0.006	55.123	0.001	0.001	0.000	0.000	0.000	0.000
96	3	97	TYR	0	-0.047	-0.004	50.624	0.001	0.001	0.000	0.000	0.000	0.000
97	3	98	TYR	0	-0.008	-0.001	49.093	-0.005	-0.005	0.000	0.000	0.000	0.000
98	3	99	THR	0	-0.030	0.001	49.386	0.003	0.003	0.000	0.000	0.000	0.000
99	3	100	GLN	0	0.013	0.000	49.655	0.002	0.002	0.000	0.000	0.000	0.000
100	3	101	TYR	0	-0.003	-0.011	53.353	-0.002	-0.002	0.000	0.000	0.000	0.000
101	3	102	THR	0	0.024	0.001	55.524	0.001	0.001	0.000	0.000	0.000	0.000
102	3	103	GLY	0	0.031	0.021	57.303	-0.002	-0.002	0.000	0.000	0.000	0.000
103	3	104	THR	0	-0.079	-0.061	59.949	0.002	0.002	0.000	0.000	0.000	0.000
104	3	105	ILE	0	-0.023	-0.007	62.382	-0.002	-0.002	0.000	0.000	0.000	0.000
105	3	106	ASN	0	-0.048	-0.010	64.693	0.003	0.003	0.000	0.000	0.000	0.000
106	3	107	LEU	0	0.032	0.015	67.424	-0.001	-0.001	0.000	0.000	0.000	0.000
107	3	108	HIS	0	-0.017	-0.011	67.701	0.001	0.001	0.000	0.000	0.000	0.000
108	3	109	PHE	0	0.033	0.009	72.827	0.000	0.000	0.000	0.000	0.000	0.000
109	3	110	MET	0	-0.016	-0.019	76.518	0.000	0.000	0.000	0.000	0.000	0.000
110	3	111	PHE	0	0.001	0.010	78.706	0.000	0.000	0.000	0.000	0.000	0.000
111	3	112	THR	0	-0.061	-0.047	81.725	-0.001	-0.001	0.000	0.000	0.000	0.000
112	3	113	GLY	0	0.045	0.040	83.725	0.000	0.000	0.000	0.000	0.000	0.000
113	3	114	PRO	0	-0.050	-0.017	87.529	0.000	0.000	0.000	0.000	0.000	0.000
114	3	115	THR	0	-0.015	-0.029	90.468	0.000	0.000	0.000	0.000	0.000	0.000
115	3	116	ASP	-1	-0.917	-0.957	91.734	-0.020	-0.020	0.000	0.000	0.000	0.000
116	3	117	ALA	0	-0.001	0.040	90.470	0.000	0.000	0.000	0.000	0.000	0.000
117	3	118	LYS	1	0.898	0.942	90.264	0.021	0.021	0.000	0.000	0.000	0.000
118	3	119	ALA	0	0.046	0.016	87.434	0.001	0.001	0.000	0.000	0.000	0.000
119	3	120	ARG	1	0.768	0.852	85.711	0.022	0.022	0.000	0.000	0.000	0.000
120	3	121	TYR	0	0.007	-0.002	82.242	0.000	0.000	0.000	0.000	0.000	0.000
121	3	122	MET	0	0.025	0.022	80.649	0.000	0.000	0.000	0.000	0.000	0.000
122	3	123	VAL	0	-0.046	-0.015	74.925	0.000	0.000	0.000	0.000	0.000	0.000
123	3	124	ALA	0	0.046	0.012	76.171	0.000	0.000	0.000	0.000	0.000	0.000
124	3	125	TYR	0	-0.028	-0.023	67.566	0.000	0.000	0.000	0.000	0.000	0.000
125	3	126	VAL	0	-0.007	-0.017	72.736	0.001	0.001	0.000	0.000	0.000	0.000
126	3	127	PRO	0	0.043	0.025	69.610	0.000	0.000	0.000	0.000	0.000	0.000
127	3	128	PRO	0	-0.008	0.000	66.978	0.001	0.001	0.000	0.000	0.000	0.000
128	3	129	GLY	0	-0.015	-0.017	70.279	0.000	0.000	0.000	0.000	0.000	0.000
129	3	130	MET	0	-0.054	-0.017	72.383	0.001	0.001	0.000	0.000	0.000	0.000
130	3	131	ASP	-1	-0.884	-0.947	74.683	-0.022	-0.022	0.000	0.000	0.000	0.000
131	3	132	ALA	0	-0.053	-0.029	75.311	0.000	0.000	0.000	0.000	0.000	0.000
132	3	133	PRO	0	0.041	0.034	77.223	0.000	0.000	0.000	0.000	0.000	0.000
133	3	134	ASP	-1	-0.921	-0.969	80.676	-0.020	-0.020	0.000	0.000	0.000	0.000
134	3	135	ASN	0	-0.030	-0.031	83.146	0.000	0.000	0.000	0.000	0.000	0.000
135	3	136	PRO	0	0.046	0.008	83.777	0.000	0.000	0.000	0.000	0.000	0.000
136	3	137	GLU	-1	-0.830	-0.906	84.126	-0.019	-0.019	0.000	0.000	0.000	0.000
137	3	138	GLU	-1	-0.957	-0.969	83.042	-0.019	-0.019	0.000	0.000	0.000	0.000
138	3	139	ALA	0	0.005	-0.009	80.012	0.000	0.000	0.000	0.000	0.000	0.000
139	3	140	ALA	0	-0.017	-0.013	79.732	-0.001	-0.001	0.000	0.000	0.000	0.000
140	3	141	HIS	0	-0.070	-0.020	80.481	0.000	0.000	0.000	0.000	0.000	0.000
141	3	142	CYS	0	-0.050	-0.003	75.560	0.000	0.000	0.000	0.000	0.000	0.000
142	3	143	ILE	0	0.016	0.007	71.813	0.000	0.000	0.000	0.000	0.000	0.000
143	3	144	HIS	0	-0.047	-0.026	74.928	0.000	0.000	0.000	0.000	0.000	0.000
144	3	145	ALA	0	-0.019	-0.003	77.013	0.000	0.000	0.000	0.000	0.000	0.000
145	3	146	GLU	-1	-0.842	-0.914	78.764	-0.022	-0.022	0.000	0.000	0.000	0.000
146	3	147	TRP	0	-0.040	-0.016	78.999	0.000	0.000	0.000	0.000	0.000	0.000
147	3	148	ASP	-1	-0.780	-0.878	83.309	-0.023	-0.023	0.000	0.000	0.000	0.000
148	3	149	THR	0	-0.039	-0.004	84.744	-0.001	-0.001	0.000	0.000	0.000	0.000
149	3	150	GLY	0	0.014	-0.008	85.548	0.001	0.001	0.000	0.000	0.000	0.000
150	3	151	LEU	0	-0.050	-0.016	83.758	0.000	0.000	0.000	0.000	0.000	0.000
151	3	152	ASN	0	-0.007	-0.012	79.576	0.000	0.000	0.000	0.000	0.000	0.000
152	3	153	SER	0	0.046	0.028	80.537	0.000	0.000	0.000	0.000	0.000	0.000
153	3	154	LYS	1	0.843	0.932	71.280	0.036	0.036	0.000	0.000	0.000	0.000
154	3	155	PHE	0	0.021	0.019	77.026	0.000	0.000	0.000	0.000	0.000	0.000
155	3	156	THR	0	-0.036	-0.038	70.505	0.000	0.000	0.000	0.000	0.000	0.000
156	3	157	PHE	0	-0.018	-0.007	72.239	0.000	0.000	0.000	0.000	0.000	0.000
157	3	158	SER	0	-0.003	-0.008	67.651	0.000	0.000	0.000	0.000	0.000	0.000
158	3	159	ILE	0	-0.002	0.005	67.190	0.001	0.001	0.000	0.000	0.000	0.000
159	3	160	PRO	0	0.008	0.006	65.902	-0.002	-0.002	0.000	0.000	0.000	0.000
160	3	161	TYR	0	0.026	0.005	58.706	0.000	0.000	0.000	0.000	0.000	0.000
161	3	162	ILE	0	-0.023	-0.020	63.381	0.000	0.000	0.000	0.000	0.000	0.000
162	3	163	SER	0	0.017	0.025	60.395	0.001	0.001	0.000	0.000	0.000	0.000
163	3	164	ALA	0	-0.036	-0.018	61.309	0.000	0.000	0.000	0.000	0.000	0.000
164	3	165	ALA	0	-0.024	-0.013	55.990	0.000	0.000	0.000	0.000	0.000	0.000
165	3	166	ASP	-1	-0.893	-0.947	53.933	-0.043	-0.043	0.000	0.000	0.000	0.000
166	3	167	TYR	0	-0.049	-0.047	51.290	-0.002	-0.002	0.000	0.000	0.000	0.000
167	3	168	THR	0	-0.036	-0.014	55.351	0.003	0.003	0.000	0.000	0.000	0.000
168	3	169	TYR	0	-0.004	0.004	52.837	-0.003	-0.003	0.000	0.000	0.000	0.000
169	3	170	THR	0	-0.026	-0.026	54.973	0.002	0.002	0.000	0.000	0.000	0.000
170	3	171	ALA	0	-0.025	-0.021	56.639	0.001	0.001	0.000	0.000	0.000	0.000
171	3	172	SER	0	0.001	-0.025	58.408	0.000	0.000	0.000	0.000	0.000	0.000
172	3	173	HIS	0	-0.052	-0.034	58.700	-0.001	-0.001	0.000	0.000	0.000	0.000
173	3	174	GLU	-1	-0.900	-0.956	60.177	-0.028	-0.028	0.000	0.000	0.000	0.000
174	3	175	ALA	0	-0.081	-0.039	62.085	0.001	0.001	0.000	0.000	0.000	0.000
175	3	176	GLU	-1	-0.833	-0.892	60.989	-0.033	-0.033	0.000	0.000	0.000	0.000
176	3	177	THR	0	-0.048	-0.025	65.160	0.000	0.000	0.000	0.000	0.000	0.000
177	3	178	THR	0	-0.004	0.000	68.204	0.001	0.001	0.000	0.000	0.000	0.000
178	3	179	CYS	0	-0.061	-0.020	66.196	0.000	0.000	0.000	0.000	0.000	0.000
179	3	180	VAL	0	0.063	0.016	61.237	0.001	0.001	0.000	0.000	0.000	0.000
180	3	181	GLN	0	-0.046	-0.025	62.095	-0.001	-0.001	0.000	0.000	0.000	0.000
181	3	182	GLY	0	0.011	0.034	65.565	0.000	0.000	0.000	0.000	0.000	0.000
182	3	183	TRP	0	0.025	-0.019	68.870	-0.001	-0.001	0.000	0.000	0.000	0.000
183	3	184	VAL	0	-0.007	0.005	70.603	0.000	0.000	0.000	0.000	0.000	0.000
184	3	185	CYS	0	-0.048	-0.009	72.943	0.000	0.000	0.000	0.000	0.000	0.000
185	3	186	VAL	0	0.011	-0.002	76.124	0.000	0.000	0.000	0.000	0.000	0.000
186	3	187	TYR	0	-0.003	-0.023	78.815	0.000	0.000	0.000	0.000	0.000	0.000
187	3	188	GLN	0	-0.053	-0.045	82.618	-0.001	-0.001	0.000	0.000	0.000	0.000
188	3	189	ILE	0	-0.003	0.013	85.289	0.000	0.000	0.000	0.000	0.000	0.000
189	3	190	THR	0	-0.040	-0.036	88.324	0.001	0.001	0.000	0.000	0.000	0.000
190	3	191	HIS	0	-0.035	-0.026	89.558	-0.001	-0.001	0.000	0.000	0.000	0.000
191	3	192	GLY	0	0.001	0.005	92.060	0.001	0.001	0.000	0.000	0.000	0.000
192	3	193	LYS	1	0.843	0.901	94.015	0.019	0.019	0.000	0.000	0.000	0.000
193	3	194	ALA	0	0.056	0.032	89.722	0.000	0.000	0.000	0.000	0.000	0.000
194	3	195	ASP	-1	-0.865	-0.905	89.762	-0.020	-0.020	0.000	0.000	0.000	0.000
195	3	196	ALA	0	-0.047	-0.022	89.003	0.000	0.000	0.000	0.000	0.000	0.000
196	3	197	ASP	-1	-0.814	-0.914	86.737	-0.024	-0.024	0.000	0.000	0.000	0.000
197	3	198	ALA	0	-0.010	-0.004	81.877	0.000	0.000	0.000	0.000	0.000	0.000
198	3	199	LEU	0	0.006	0.012	79.650	0.000	0.000	0.000	0.000	0.000	0.000
199	3	200	VAL	0	-0.001	-0.009	75.685	0.000	0.000	0.000	0.000	0.000	0.000
200	3	201	VAL	0	0.009	0.003	73.724	0.000	0.000	0.000	0.000	0.000	0.000
201	3	202	SER	0	-0.023	-0.019	69.915	-0.001	-0.001	0.000	0.000	0.000	0.000
202	3	203	ALA	0	0.017	0.005	66.636	0.001	0.001	0.000	0.000	0.000	0.000
203	3	204	SER	0	-0.012	0.008	64.103	0.000	0.000	0.000	0.000	0.000	0.000
204	3	205	ALA	0	0.044	0.020	59.954	0.001	0.001	0.000	0.000	0.000	0.000
205	3	206	GLY	0	0.037	0.012	61.669	0.001	0.001	0.000	0.000	0.000	0.000
206	3	207	LYS	1	0.782	0.863	59.871	0.048	0.048	0.000	0.000	0.000	0.000
207	3	208	ASP	-1	-0.847	-0.895	57.868	-0.046	-0.046	0.000	0.000	0.000	0.000
208	3	209	PHE	0	-0.039	-0.011	57.296	0.000	0.000	0.000	0.000	0.000	0.000
209	3	210	GLU	-1	-0.801	-0.865	50.611	-0.062	-0.062	0.000	0.000	0.000	0.000
210	3	211	LEU	0	-0.022	-0.021	52.798	0.002	0.002	0.000	0.000	0.000	0.000
211	3	212	ARG	1	0.818	0.915	48.550	0.055	0.055	0.000	0.000	0.000	0.000
212	3	213	LEU	0	0.007	-0.006	45.619	0.002	0.002	0.000	0.000	0.000	0.000
213	3	214	PRO	0	0.030	0.023	44.938	0.003	0.003	0.000	0.000	0.000	0.000
214	3	215	VAL	0	-0.033	-0.018	46.197	-0.002	-0.002	0.000	0.000	0.000	0.000
215	3	216	ASP	-1	-0.852	-0.926	47.264	-0.061	-0.061	0.000	0.000	0.000	0.000
216	3	217	ALA	0	0.004	-0.002	48.869	0.001	0.001	0.000	0.000	0.000	0.000
217	3	218	ARG	1	0.863	0.919	51.819	0.050	0.050	0.000	0.000	0.000	0.000
218	3	219	GLN	0	-0.038	-0.014	52.625	0.001	0.001	0.000	0.000	0.000	0.000
219	3	220	GLN	0	-0.023	-0.005	49.103	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(3:1:GLY)