FMO DATABASE

FMODB ID: LNG79

Calculation Name: 5I32-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I32

Chain ID: A

ChEMBL ID:

UniProt ID: Q41951

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	238
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2530272.318771
FMO2-HF: Nuclear repulsion	2448353.632085
FMO2-HF: Total energy	-81918.686686
FMO2-MP2: Total energy	-82161.582328

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(A:1:GLY)

Summations of interaction energy for fragment #1(A: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.
-4.186	0.379	2.045	-2.977	-3.633	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.013

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	A	3	GLY	0	0.030	0.017	3.818	-0.493	0.239	-0.002	-0.297	-0.433	0.002
4	A	4	VAL	0	0.008	-0.003	6.403	0.434	0.434	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.043	0.028	9.497	0.105	0.105	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.018	-0.004	12.140	0.054	0.054	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.049	0.020	15.744	0.029	0.029	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.004	-0.005	17.358	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.064	0.015	21.014	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.898	-0.937	24.314	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.876	-0.944	19.638	-0.191	-0.191	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.031	0.003	20.672	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.011	0.015	22.898	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.014	0.031	23.851	0.017	0.017	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.035	-0.010	26.652	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.026	-0.010	23.851	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.039	0.010	22.730	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.002	0.004	24.312	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.909	0.952	27.118	0.057	0.057	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.030	0.031	22.612	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.023	-0.045	22.230	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.002	0.006	26.080	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.035	0.012	25.885	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.699	-0.805	22.282	-0.146	-0.146	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.043	0.004	25.717	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.001	-0.007	29.045	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.001	-0.009	26.576	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.027	-0.043	26.377	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.039	-0.003	28.330	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.010	31.731	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.022	-0.013	26.899	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.009	-0.006	29.586	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.019	-0.004	32.025	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.040	0.017	33.836	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.042	0.014	32.855	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.003	-0.007	33.578	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.052	0.027	35.844	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.077	-0.050	36.272	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.011	0.005	37.153	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.015	0.009	39.134	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.027	-0.018	41.698	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.040	-0.028	41.830	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.035	0.039	43.415	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.964	0.981	45.280	0.034	0.034	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.100	-0.062	45.536	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.041	-0.031	46.405	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.062	-0.014	49.126	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.951	-0.982	46.608	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.012	0.014	47.091	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.025	-0.001	44.181	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.026	0.006	37.416	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.792	-0.896	41.971	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.007	-0.011	39.686	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.012	0.002	40.232	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.064	0.022	40.907	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.046	-0.011	34.353	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.015	-0.011	36.019	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.006	0.009	36.568	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.015	0.007	34.058	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.001	0.018	32.262	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.001	-0.003	31.871	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.064	-0.007	33.258	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.009	-0.001	29.567	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.020	0.018	28.397	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.021	-0.031	28.856	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.016	0.012	30.714	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.015	0.000	23.425	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.021	0.009	26.084	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.018	-0.005	26.839	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.012	0.009	27.148	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.009	0.015	21.617	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.012	-0.016	24.165	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.070	-0.032	26.030	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.044	0.028	24.871	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.014	0.008	21.773	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.042	-0.032	21.255	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.060	-0.024	23.486	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.025	-0.042	21.813	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	0.024	18.764	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.055	-0.017	19.639	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.026	0.011	16.101	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.037	-0.024	20.105	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.028	-0.008	20.489	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.053	0.039	19.757	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.024	0.007	17.942	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.006	0.008	15.999	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.010	-0.005	14.745	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.040	-0.015	14.372	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.044	0.024	11.924	-0.089	-0.089	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.002	0.004	10.119	-0.127	-0.127	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.008	0.005	9.825	-0.124	-0.124	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.053	-0.027	7.972	-0.162	-0.162	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.018	0.021	5.465	-0.386	-0.386	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.015	0.003	6.075	-0.121	-0.121	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.105	-0.067	6.831	0.434	0.434	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.025	-0.007	10.335	0.128	0.128	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.004	0.004	12.716	-0.088	-0.088	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.027	0.003	14.053	0.031	0.031	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.023	0.002	16.193	0.040	0.040	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.008	0.000	18.002	0.015	0.015	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.035	0.014	17.419	0.025	0.025	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.003	-0.002	18.330	0.022	0.022	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	-0.002	21.242	0.024	0.024	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.021	-0.040	19.467	0.019	0.019	0.000	0.000	0.000	0.000
105	A	105	TRP	0	-0.031	-0.002	18.594	0.019	0.019	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.017	-0.001	23.105	0.017	0.017	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.014	0.008	25.511	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.011	-0.031	20.611	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.005	-0.005	25.891	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.005	0.010	28.414	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.014	0.007	29.886	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.018	-0.047	29.382	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.026	-0.009	31.370	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.008	0.000	34.096	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.011	0.006	34.143	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.028	-0.007	34.452	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.019	0.002	37.382	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.022	-0.010	38.000	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.004	0.012	37.386	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.885	0.960	41.243	0.055	0.055	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.019	-0.004	43.546	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.003	-0.014	43.129	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.073	-0.046	43.450	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.022	-0.004	46.441	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.004	0.001	47.269	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.005	0.005	45.423	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.009	-0.008	43.657	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.029	0.010	37.744	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.011	0.006	37.736	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.018	0.004	35.400	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.002	0.015	29.715	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.008	0.000	33.478	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.020	-0.007	31.407	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.007	0.008	34.040	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.038	0.007	36.964	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.029	-0.017	39.852	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.066	-0.009	32.797	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.059	0.032	34.164	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.004	-0.028	31.302	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.015	-0.002	27.424	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.789	-0.898	27.743	-0.096	-0.096	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.008	0.013	28.396	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.001	-0.018	24.006	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.004	-0.005	23.663	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	145	MET	0	0.012	0.013	23.599	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.710	-0.846	23.874	-0.128	-0.128	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.035	0.010	18.507	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.003	0.006	19.280	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.007	-0.006	20.172	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.015	-0.026	18.080	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.027	0.005	12.875	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.004	0.008	16.058	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.004	0.016	17.852	0.012	0.012	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.011	-0.001	12.705	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.023	0.017	12.351	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.035	-0.025	13.910	0.040	0.040	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.003	0.014	14.442	0.026	0.026	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.025	-0.040	7.450	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.013	0.001	12.098	0.052	0.052	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.084	-0.056	13.725	0.032	0.032	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.017	-0.001	15.265	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.010	0.011	10.757	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.733	-0.837	9.736	0.371	0.371	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.009	0.002	8.931	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.795	0.886	9.646	-0.461	-0.461	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.874	0.945	13.521	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.034	0.013	15.551	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.003	-0.010	18.714	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.024	0.013	16.833	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.007	19.095	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.064	-0.033	19.748	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.006	0.005	22.415	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.022	0.022	19.227	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.030	0.011	21.107	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.001	0.003	23.443	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.004	0.003	21.283	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.017	0.004	18.512	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.012	0.009	21.796	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.021	-0.028	25.442	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.014	0.009	20.724	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.044	0.014	23.326	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.015	0.004	25.508	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.010	-0.016	26.581	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.022	-0.009	22.622	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.015	0.002	27.105	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.034	-0.018	30.019	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.024	0.008	28.864	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.049	0.004	28.151	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.018	0.003	30.296	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.018	-0.020	32.986	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.054	-0.007	31.724	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.024	-0.027	28.211	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.033	0.034	31.058	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.035	-0.018	27.993	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.052	-0.038	26.703	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.066	-0.016	22.150	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.014	-0.004	21.969	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.076	0.045	21.891	0.012	0.012	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.030	0.012	24.824	0.010	0.010	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.862	0.947	26.614	0.098	0.098	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.028	0.008	28.018	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.014	-0.005	28.764	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.004	0.009	30.575	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.021	-0.013	32.415	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.005	0.026	33.385	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.023	-0.012	33.815	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.058	-0.027	36.470	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.056	-0.026	38.517	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.023	-0.002	39.490	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.889	-0.950	38.288	-0.075	-0.075	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.021	-0.022	31.917	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.026	0.002	34.614	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.020	0.008	33.529	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.050	0.016	29.442	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	215	TRP	0	0.041	0.007	27.586	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.025	0.022	26.745	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.061	-0.054	25.713	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.045	-0.027	22.629	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.001	-0.009	21.973	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.035	0.019	21.152	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.021	0.004	20.324	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.005	0.001	17.868	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.010	0.008	16.281	-0.049	-0.049	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.026	0.020	15.598	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.013	-0.010	14.851	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.017	0.007	12.081	-0.051	-0.051	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.016	-0.015	10.721	-0.112	-0.112	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.006	-0.002	10.699	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.014	0.000	8.597	0.039	0.039	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.034	-0.008	6.454	-0.170	-0.170	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.023	0.011	6.040	-0.120	-0.120	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.032	-0.049	7.173	0.103	0.103	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.028	0.007	4.327	0.183	0.264	-0.001	-0.023	-0.057	0.000
234	A	234	ASN	0	-0.090	-0.060	2.538	-2.113	0.331	1.916	-2.147	-2.213	-0.012
235	A	235	VAL	0	-0.028	0.005	3.477	-0.138	0.043	0.010	0.036	-0.227	-0.001
236	A	236	PHE	0	-0.041	-0.026	6.396	0.210	0.210	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.084	-0.025	4.982	-0.167	-0.167	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.001	0.026	2.796	-0.620	0.507	0.122	-0.546	-0.703	-0.003

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