FMO DATABASE

FMODB ID: 6692Z

Calculation Name: 4HUD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HUD

Chain ID: A

ChEMBL ID:

UniProt ID: P11112

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2647946.996647
FMO2-HF: Nuclear repulsion	2559331.950919
FMO2-HF: Total energy	-88615.045729
FMO2-MP2: Total energy	-88873.088186

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:3:GLY)

Summations of interaction energy for fragment #1(A:3: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.
1.843	3.308	-0.023	-0.814	-0.629	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.009

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].
3	A	5	PHE	0	-0.015	0.015	3.802	1.071	2.536	-0.023	-0.814	-0.629
4	A	6	TYR	0	-0.055	-0.060	6.730	-0.434	-0.434	0.000	0.000	0.000
5	A	7	ASN	0	0.014	-0.004	7.894	-0.235	-0.235	0.000	0.000	0.000
6	A	8	SER	0	-0.043	-0.016	10.462	-0.054	-0.054	0.000	0.000	0.000
7	A	9	SER	0	0.059	-0.001	12.221	-0.024	-0.024	0.000	0.000	0.000
8	A	10	PHE	0	0.011	0.010	14.289	-0.015	-0.015	0.000	0.000	0.000
9	A	11	ARG	1	0.960	0.992	7.336	0.940	0.940	0.000	0.000	0.000
10	A	12	ARG	1	0.882	0.961	12.698	-0.041	-0.041	0.000	0.000	0.000
11	A	13	TYR	0	-0.002	-0.011	14.991	0.003	0.003	0.000	0.000	0.000
12	A	14	ALA	0	-0.003	-0.002	14.432	0.004	0.004	0.000	0.000	0.000
13	A	15	THR	0	-0.011	-0.016	13.171	-0.031	-0.031	0.000	0.000	0.000
14	A	16	LEU	0	0.019	0.011	15.536	0.016	0.016	0.000	0.000	0.000
15	A	17	MET	0	-0.032	-0.017	18.861	0.013	0.013	0.000	0.000	0.000
16	A	18	GLY	0	0.014	-0.007	18.023	0.008	0.008	0.000	0.000	0.000
17	A	19	ASP	-1	-0.754	-0.862	18.040	-0.128	-0.128	0.000	0.000	0.000
18	A	20	LEU	0	-0.033	-0.011	19.860	0.015	0.015	0.000	0.000	0.000
19	A	21	PHE	0	-0.035	-0.026	22.559	0.012	0.012	0.000	0.000	0.000
20	A	22	SER	0	-0.013	0.022	19.760	-0.002	-0.002	0.000	0.000	0.000
21	A	23	ASN	0	-0.072	-0.039	21.944	-0.002	-0.002	0.000	0.000	0.000
22	A	24	ILE	0	0.060	0.041	24.955	0.011	0.011	0.000	0.000	0.000
23	A	25	GLN	0	-0.001	-0.009	27.561	-0.011	-0.011	0.000	0.000	0.000
24	A	26	ILE	0	0.012	0.039	30.019	0.005	0.005	0.000	0.000	0.000
25	A	27	LYS	1	0.821	0.897	33.023	0.050	0.050	0.000	0.000	0.000
26	A	28	ARG	1	0.875	0.915	33.908	0.083	0.083	0.000	0.000	0.000
27	A	29	GLN	0	-0.013	-0.009	37.351	0.002	0.002	0.000	0.000	0.000
28	A	30	LEU	0	-0.026	-0.011	37.112	-0.001	-0.001	0.000	0.000	0.000
29	A	31	GLU	-1	-0.964	-0.979	41.563	-0.039	-0.039	0.000	0.000	0.000
30	A	32	SER	0	0.016	0.006	40.813	0.001	0.001	0.000	0.000	0.000
31	A	33	GLY	0	0.011	0.001	41.850	0.002	0.002	0.000	0.000	0.000
32	A	34	ASP	-1	-0.853	-0.915	38.779	-0.053	-0.053	0.000	0.000	0.000
33	A	35	LYS	1	0.928	0.972	32.910	0.076	0.076	0.000	0.000	0.000
34	A	36	PHE	0	0.012	0.000	32.502	0.000	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.045	-0.024	29.371	-0.002	-0.002	0.000	0.000	0.000
36	A	38	ARG	1	0.928	0.958	24.883	0.109	0.109	0.000	0.000	0.000
37	A	39	VAL	0	0.017	0.007	25.487	-0.003	-0.003	0.000	0.000	0.000
38	A	40	PRO	0	-0.010	0.028	21.345	-0.006	-0.006	0.000	0.000	0.000
39	A	41	ILE	0	0.023	0.004	18.659	0.005	0.005	0.000	0.000	0.000
40	A	42	THR	0	-0.007	-0.017	17.159	-0.024	-0.024	0.000	0.000	0.000
41	A	43	TYR	0	0.027	0.009	13.911	0.043	0.043	0.000	0.000	0.000
42	A	44	ALA	0	-0.029	-0.021	14.957	-0.063	-0.063	0.000	0.000	0.000
43	A	45	SER	0	0.033	0.027	17.073	0.041	0.041	0.000	0.000	0.000
44	A	46	LYS	1	0.853	0.900	19.468	0.120	0.120	0.000	0.000	0.000
45	A	47	GLU	-1	-0.885	-0.947	22.850	-0.134	-0.134	0.000	0.000	0.000
46	A	48	HIS	0	-0.017	-0.008	15.225	0.037	0.037	0.000	0.000	0.000
47	A	49	PHE	0	0.021	0.004	19.966	0.006	0.006	0.000	0.000	0.000
48	A	50	MET	0	0.031	0.014	21.122	0.008	0.008	0.000	0.000	0.000
49	A	51	MET	0	-0.043	-0.015	21.589	0.011	0.011	0.000	0.000	0.000
50	A	52	LYS	1	0.861	0.917	16.658	0.311	0.311	0.000	0.000	0.000
51	A	53	LEU	0	-0.010	0.014	22.018	0.008	0.008	0.000	0.000	0.000
52	A	54	ASN	0	0.016	-0.005	24.643	0.015	0.015	0.000	0.000	0.000
53	A	55	LYS	1	0.942	0.978	20.964	0.184	0.184	0.000	0.000	0.000
54	A	56	TRP	0	-0.022	-0.006	18.793	0.011	0.011	0.000	0.000	0.000
55	A	57	THR	0	-0.012	-0.001	25.415	0.008	0.008	0.000	0.000	0.000
56	A	58	SER	0	-0.046	-0.016	28.097	0.011	0.011	0.000	0.000	0.000
57	A	59	ILE	0	0.015	0.001	30.151	-0.003	-0.003	0.000	0.000	0.000
58	A	60	ASN	0	-0.057	-0.019	29.289	0.007	0.007	0.000	0.000	0.000
59	A	61	SER	0	-0.057	-0.040	31.736	0.007	0.007	0.000	0.000	0.000
60	A	62	GLN	0	0.023	-0.013	34.138	-0.002	-0.002	0.000	0.000	0.000
61	A	63	GLU	-1	-0.864	-0.913	29.477	-0.097	-0.097	0.000	0.000	0.000
62	A	64	ASP	-1	-0.785	-0.876	29.539	-0.109	-0.109	0.000	0.000	0.000
63	A	65	VAL	0	0.005	0.001	31.918	-0.003	-0.003	0.000	0.000	0.000
64	A	66	ALA	0	-0.019	-0.004	34.225	0.000	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.807	0.867	26.820	0.113	0.113	0.000	0.000	0.000
66	A	68	VAL	0	0.042	0.038	29.301	-0.009	-0.009	0.000	0.000	0.000
67	A	69	GLU	-1	-0.856	-0.900	30.433	-0.088	-0.088	0.000	0.000	0.000
68	A	70	THR	0	-0.088	-0.041	28.417	-0.001	-0.001	0.000	0.000	0.000
69	A	71	ILE	0	-0.021	0.012	25.066	-0.008	-0.008	0.000	0.000	0.000
70	A	72	LEU	0	-0.043	-0.003	26.615	-0.008	-0.008	0.000	0.000	0.000
71	A	73	PRO	0	-0.005	-0.002	28.958	0.005	0.005	0.000	0.000	0.000
72	A	74	ARG	1	0.798	0.841	20.716	0.196	0.196	0.000	0.000	0.000
73	A	75	ILE	0	0.026	0.019	23.263	0.012	0.012	0.000	0.000	0.000
74	A	76	ASN	0	0.024	0.029	19.805	-0.042	-0.042	0.000	0.000	0.000
75	A	77	LEU	0	-0.030	-0.010	19.098	0.019	0.019	0.000	0.000	0.000
76	A	78	HIS	0	-0.029	-0.024	15.680	-0.036	-0.036	0.000	0.000	0.000
77	A	79	LEU	0	-0.032	0.005	18.406	0.027	0.027	0.000	0.000	0.000
78	A	80	VAL	0	-0.038	-0.031	20.533	-0.010	-0.010	0.000	0.000	0.000
79	A	81	ASP	-1	-0.878	-0.941	23.424	-0.074	-0.074	0.000	0.000	0.000
80	A	82	PHE	0	-0.031	-0.015	20.489	-0.003	-0.003	0.000	0.000	0.000
81	A	83	SER	0	0.024	0.027	24.685	0.006	0.006	0.000	0.000	0.000
82	A	84	TYR	0	-0.025	-0.024	27.172	0.001	0.001	0.000	0.000	0.000
83	A	85	ASN	0	-0.039	-0.024	28.640	-0.002	-0.002	0.000	0.000	0.000
84	A	86	ALA	0	-0.007	-0.006	30.529	0.004	0.004	0.000	0.000	0.000
85	A	87	PRO	0	-0.003	0.015	33.524	-0.002	-0.002	0.000	0.000	0.000
86	A	105	VAL	0	-0.005	-0.020	32.157	0.002	0.002	0.000	0.000	0.000
87	A	106	VAL	0	0.008	0.015	26.995	-0.003	-0.003	0.000	0.000	0.000
88	A	107	SER	0	-0.031	-0.024	24.787	-0.006	-0.006	0.000	0.000	0.000
89	A	108	GLN	0	0.044	0.010	20.628	0.012	0.012	0.000	0.000	0.000
90	A	109	TYR	0	-0.066	-0.016	20.200	0.004	0.004	0.000	0.000	0.000
91	A	110	ASN	0	-0.014	-0.014	25.494	0.000	0.000	0.000	0.000	0.000
92	A	111	PRO	0	0.015	0.024	23.963	0.007	0.007	0.000	0.000	0.000
93	A	112	SER	0	0.011	-0.002	24.829	-0.005	-0.005	0.000	0.000	0.000
94	A	113	PRO	0	-0.001	0.021	25.421	-0.004	-0.004	0.000	0.000	0.000
95	A	114	ILE	0	-0.012	-0.006	21.731	-0.001	-0.001	0.000	0.000	0.000
96	A	115	LYS	1	0.823	0.916	25.830	0.047	0.047	0.000	0.000	0.000
97	A	116	MET	0	-0.059	-0.028	21.081	-0.006	-0.006	0.000	0.000	0.000
98	A	117	ILE	0	0.023	0.015	24.120	0.004	0.004	0.000	0.000	0.000
99	A	118	TYR	0	0.013	-0.012	18.207	-0.005	-0.005	0.000	0.000	0.000
100	A	119	GLU	-1	-0.836	-0.905	23.676	-0.115	-0.115	0.000	0.000	0.000
101	A	120	LEU	0	-0.025	-0.009	23.662	-0.020	-0.020	0.000	0.000	0.000
102	A	121	SER	0	0.017	-0.017	24.754	0.009	0.009	0.000	0.000	0.000
103	A	122	ILE	0	0.005	0.002	26.014	-0.011	-0.011	0.000	0.000	0.000
104	A	123	PHE	0	0.040	0.019	25.361	0.007	0.007	0.000	0.000	0.000
105	A	124	THR	0	-0.013	-0.033	29.452	-0.003	-0.003	0.000	0.000	0.000
106	A	125	ARG	1	0.837	0.914	32.119	0.081	0.081	0.000	0.000	0.000
107	A	126	TYR	0	-0.075	-0.065	34.728	0.007	0.007	0.000	0.000	0.000
108	A	127	GLU	-1	-0.888	-0.949	36.687	-0.062	-0.062	0.000	0.000	0.000
109	A	128	ASP	-1	-0.869	-0.922	38.286	-0.062	-0.062	0.000	0.000	0.000
110	A	129	ASP	-1	-0.745	-0.878	33.423	-0.086	-0.086	0.000	0.000	0.000
111	A	130	MET	0	-0.025	-0.007	32.433	-0.005	-0.005	0.000	0.000	0.000
112	A	131	PHE	0	-0.005	-0.007	34.772	-0.001	-0.001	0.000	0.000	0.000
113	A	132	GLN	0	0.025	0.011	35.094	0.000	0.000	0.000	0.000	0.000
114	A	133	ILE	0	0.015	0.007	29.549	0.000	0.000	0.000	0.000	0.000
115	A	134	VAL	0	-0.007	-0.005	32.234	0.000	0.000	0.000	0.000	0.000
116	A	135	GLU	-1	-0.958	-0.971	33.633	-0.053	-0.053	0.000	0.000	0.000
117	A	136	GLN	0	-0.096	-0.066	31.610	0.001	0.001	0.000	0.000	0.000
118	A	137	ILE	0	-0.029	-0.008	28.157	-0.001	-0.001	0.000	0.000	0.000
119	A	138	LEU	0	-0.015	-0.026	31.494	0.004	0.004	0.000	0.000	0.000
120	A	139	PRO	0	0.014	0.023	34.483	0.003	0.003	0.000	0.000	0.000
121	A	140	TYR	0	-0.069	-0.032	32.025	0.005	0.005	0.000	0.000	0.000
122	A	141	PHE	0	-0.003	-0.013	28.110	0.000	0.000	0.000	0.000	0.000
123	A	142	GLN	0	-0.059	-0.007	34.217	0.003	0.003	0.000	0.000	0.000
124	A	143	PRO	0	-0.030	-0.018	36.178	0.004	0.004	0.000	0.000	0.000
125	A	144	HIS	0	0.014	-0.007	33.156	-0.005	-0.005	0.000	0.000	0.000
126	A	145	PHE	0	0.072	0.053	26.996	0.002	0.002	0.000	0.000	0.000
127	A	146	ASN	0	-0.042	-0.028	30.187	-0.003	-0.003	0.000	0.000	0.000
128	A	147	THR	0	0.019	-0.006	25.474	0.001	0.001	0.000	0.000	0.000
129	A	148	THR	0	-0.029	-0.007	27.437	0.002	0.002	0.000	0.000	0.000
130	A	149	MET	0	-0.008	0.004	20.087	-0.008	-0.008	0.000	0.000	0.000
131	A	150	TYR	0	-0.019	-0.023	22.910	0.010	0.010	0.000	0.000	0.000
132	A	151	GLU	-1	-0.716	-0.821	19.055	0.028	0.028	0.000	0.000	0.000
133	A	152	GLN	0	-0.039	-0.034	19.831	0.000	0.000	0.000	0.000	0.000
134	A	153	PHE	0	0.067	0.026	17.581	0.011	0.011	0.000	0.000	0.000
135	A	154	GLY	0	0.080	0.046	17.899	-0.004	-0.004	0.000	0.000	0.000
136	A	155	ASN	0	-0.064	-0.042	19.162	-0.016	-0.016	0.000	0.000	0.000
137	A	156	ASP	-1	-0.889	-0.920	22.681	0.112	0.112	0.000	0.000	0.000
138	A	157	ILE	0	-0.018	-0.016	24.611	-0.006	-0.006	0.000	0.000	0.000
139	A	158	PRO	0	-0.007	-0.005	23.593	0.004	0.004	0.000	0.000	0.000
140	A	159	PHE	0	0.019	0.005	22.180	-0.010	-0.010	0.000	0.000	0.000
141	A	160	LYS	1	0.838	0.907	24.442	-0.005	-0.005	0.000	0.000	0.000
142	A	161	ARG	1	0.803	0.907	22.334	-0.035	-0.035	0.000	0.000	0.000
143	A	162	ASP	-1	-0.821	-0.898	25.968	-0.012	-0.012	0.000	0.000	0.000
144	A	163	ILE	0	0.010	0.015	23.555	-0.002	-0.002	0.000	0.000	0.000
145	A	164	LYS	1	0.878	0.943	26.909	0.033	0.033	0.000	0.000	0.000
146	A	165	ILE	0	0.025	0.012	24.789	-0.003	-0.003	0.000	0.000	0.000
147	A	166	VAL	0	0.000	-0.020	28.619	0.004	0.004	0.000	0.000	0.000
148	A	167	LEU	0	-0.011	0.008	30.731	-0.006	-0.006	0.000	0.000	0.000
149	A	168	MET	0	-0.047	-0.022	31.261	0.007	0.007	0.000	0.000	0.000
150	A	169	SER	0	-0.019	-0.016	33.029	0.003	0.003	0.000	0.000	0.000
151	A	170	ALA	0	0.009	0.004	33.020	-0.005	-0.005	0.000	0.000	0.000
152	A	171	ALA	0	-0.015	-0.005	33.012	0.004	0.004	0.000	0.000	0.000
153	A	172	ILE	0	-0.017	-0.007	33.987	-0.005	-0.005	0.000	0.000	0.000
154	A	173	ASP	-1	-0.840	-0.909	34.370	-0.075	-0.075	0.000	0.000	0.000
155	A	174	GLU	-1	-0.912	-0.958	35.693	-0.070	-0.070	0.000	0.000	0.000
156	A	175	ALA	0	0.004	-0.006	33.841	-0.003	-0.003	0.000	0.000	0.000
157	A	176	ILE	0	0.003	0.008	35.835	-0.003	-0.003	0.000	0.000	0.000
158	A	177	ASP	-1	-0.875	-0.939	37.809	-0.072	-0.072	0.000	0.000	0.000
159	A	178	GLY	0	0.072	0.047	39.642	0.000	0.000	0.000	0.000	0.000
160	A	179	ASP	-1	-0.892	-0.942	42.759	-0.054	-0.054	0.000	0.000	0.000
161	A	180	ASN	0	-0.082	-0.041	45.054	0.002	0.002	0.000	0.000	0.000
162	A	181	LEU	0	-0.068	-0.034	40.871	0.002	0.002	0.000	0.000	0.000
163	A	182	SER	0	0.009	-0.015	37.027	-0.001	-0.001	0.000	0.000	0.000
164	A	183	ARG	1	0.816	0.934	37.741	0.064	0.064	0.000	0.000	0.000
165	A	184	ARG	1	0.850	0.924	32.935	0.090	0.090	0.000	0.000	0.000
166	A	185	ARG	1	0.880	0.916	29.132	0.115	0.115	0.000	0.000	0.000
167	A	186	ILE	0	0.018	0.028	34.224	0.001	0.001	0.000	0.000	0.000
168	A	187	GLU	-1	-0.805	-0.884	29.373	-0.123	-0.123	0.000	0.000	0.000
169	A	188	TRP	0	0.040	0.016	31.613	0.007	0.007	0.000	0.000	0.000
170	A	189	SER	0	0.006	-0.010	29.072	-0.012	-0.012	0.000	0.000	0.000
171	A	190	LEU	0	-0.028	-0.010	29.102	0.009	0.009	0.000	0.000	0.000
172	A	191	THR	0	0.009	0.017	28.312	-0.011	-0.011	0.000	0.000	0.000
173	A	192	PHE	0	0.010	-0.013	26.362	0.008	0.008	0.000	0.000	0.000
174	A	193	GLU	-1	-0.773	-0.874	26.955	-0.058	-0.058	0.000	0.000	0.000
175	A	194	VAL	0	0.007	0.011	22.939	0.007	0.007	0.000	0.000	0.000
176	A	195	ASN	0	-0.088	-0.065	26.080	0.005	0.005	0.000	0.000	0.000
177	A	196	GLY	0	0.047	0.020	23.846	0.003	0.003	0.000	0.000	0.000
178	A	197	TRP	0	-0.034	-0.031	22.856	0.010	0.010	0.000	0.000	0.000
179	A	198	MET	0	0.016	0.020	18.128	0.003	0.003	0.000	0.000	0.000
180	A	199	TYR	0	-0.028	-0.063	17.814	0.006	0.006	0.000	0.000	0.000
181	A	200	PRO	0	-0.028	-0.011	18.702	-0.006	-0.006	0.000	0.000	0.000
182	A	201	PRO	0	-0.008	-0.003	13.299	-0.002	-0.002	0.000	0.000	0.000
183	A	202	VAL	0	0.054	0.036	14.898	0.007	0.007	0.000	0.000	0.000
184	A	203	ASP	-1	-0.841	-0.920	11.297	0.843	0.843	0.000	0.000	0.000
185	A	204	ASP	-1	-0.731	-0.866	7.281	1.301	1.301	0.000	0.000	0.000
186	A	205	ALA	0	-0.085	-0.051	10.372	-0.036	-0.036	0.000	0.000	0.000
187	A	206	GLU	-1	-1.012	-1.000	12.167	0.201	0.201	0.000	0.000	0.000
188	A	207	GLY	0	-0.026	-0.009	13.496	-0.077	-0.077	0.000	0.000	0.000
189	A	208	LEU	0	-0.041	-0.017	8.883	-0.004	-0.004	0.000	0.000	0.000
190	A	209	ILE	0	-0.042	-0.007	12.857	-0.066	-0.066	0.000	0.000	0.000
191	A	210	ARG	1	0.861	0.929	14.445	-0.143	-0.143	0.000	0.000	0.000
192	A	211	THR	0	0.027	-0.004	16.073	-0.005	-0.005	0.000	0.000	0.000
193	A	212	THR	0	-0.021	0.014	18.393	-0.014	-0.014	0.000	0.000	0.000
194	A	213	TYR	0	-0.041	-0.060	20.468	0.005	0.005	0.000	0.000	0.000
195	A	214	THR	0	-0.019	0.015	23.730	0.002	0.002	0.000	0.000	0.000
196	A	215	ASP	-1	-0.757	-0.882	25.870	-0.061	-0.061	0.000	0.000	0.000
197	A	216	PHE	0	0.011	-0.008	26.954	0.006	0.006	0.000	0.000	0.000
198	A	217	HIS	0	-0.043	-0.006	29.979	0.005	0.005	0.000	0.000	0.000
199	A	218	ALA	0	-0.055	-0.023	30.642	0.004	0.004	0.000	0.000	0.000
200	A	219	ASN	0	-0.012	-0.001	29.251	0.010	0.010	0.000	0.000	0.000
201	A	220	THR	0	-0.052	-0.040	25.572	-0.003	-0.003	0.000	0.000	0.000
202	A	221	ARG	1	0.847	0.942	20.414	0.110	0.110	0.000	0.000	0.000
203	A	222	ASP	-1	-0.904	-0.979	19.615	-0.022	-0.022	0.000	0.000	0.000
204	A	223	LEU	0	-0.072	-0.042	15.291	-0.011	-0.011	0.000	0.000	0.000
205	A	224	PRO	0	0.015	0.024	15.420	0.013	0.013	0.000	0.000	0.000
206	A	225	ASP	-1	-0.783	-0.883	8.696	-0.229	-0.229	0.000	0.000	0.000
207	A	226	GLY	0	0.023	0.003	10.162	-0.026	-0.026	0.000	0.000	0.000
208	A	227	GLU	-1	-0.997	-1.009	8.352	-0.969	-0.969	0.000	0.000	0.000
209	A	228	GLY	0	-0.048	-0.014	10.365	0.049	0.049	0.000	0.000	0.000
210	A	229	VAL	0	-0.063	-0.016	13.799	0.040	0.040	0.000	0.000	0.000
211	A	230	PHE	0	-0.053	-0.021	13.366	0.033	0.033	0.000	0.000	0.000
212	A	231	GLU	-1	-0.790	-0.853	14.097	-0.283	-0.283	0.000	0.000	0.000
213	A	232	SER	0	0.010	-0.007	12.249	0.002	0.002	0.000	0.000	0.000
214	A	233	VAL	0	0.047	0.029	14.028	0.050	0.050	0.000	0.000	0.000
215	A	234	ASP	-1	-0.948	-0.976	11.760	-0.416	-0.416	0.000	0.000	0.000

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