FMO DATABASE

FMODB ID: 6YL3Z

Calculation Name: 1UDD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UDD

Chain ID: A

ChEMBL ID:

UniProt ID: O58873

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:

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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2802765.28609
FMO2-HF: Nuclear repulsion	2715240.577768
FMO2-HF: Total energy	-87524.708321
FMO2-MP2: Total energy	-87782.366756

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:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-4.18	-1.973	-0.019	-1.08	-1.108	-0.001

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

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 : -0.010

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	VAL	0	0.025	0.047	3.806	-3.410	-1.203	-0.019	-1.080	-1.108	-0.001
4	A	4	MET	0	-0.010	-0.016	5.610	0.193	0.193	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.031	-0.014	9.098	0.136	0.136	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.029	-0.070	12.194	0.028	0.028	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.782	-0.878	8.759	0.221	0.221	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.816	0.919	8.901	-0.817	-0.817	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.005	0.019	11.813	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.909	0.970	14.365	-0.187	-0.187	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.908	0.930	8.330	-0.862	-0.862	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.839	-0.897	13.879	0.557	0.557	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.070	-0.049	15.889	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.884	-0.943	14.985	0.219	0.219	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.021	-0.006	19.178	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.042	-0.030	22.204	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	17	TRP	0	0.072	0.027	21.111	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.893	0.978	23.188	-0.101	-0.101	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.891	0.933	24.722	-0.127	-0.127	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.008	0.008	25.737	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.032	-0.016	21.922	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.884	-0.956	27.794	0.072	0.072	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.003	0.006	30.455	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.015	0.004	32.867	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.046	0.024	35.991	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.038	0.025	30.452	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.007	-0.012	32.397	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.004	-0.017	34.456	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.046	0.007	35.565	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.046	-0.006	31.552	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.004	0.003	35.632	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.007	-0.004	37.744	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.070	-0.033	40.462	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.016	0.012	39.415	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.016	0.014	42.116	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.063	0.027	45.063	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.807	-0.894	46.339	0.032	0.032	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.811	0.906	42.543	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.029	0.013	38.742	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.882	0.940	42.570	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.001	0.014	42.131	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.049	-0.051	35.810	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.075	0.025	40.575	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.002	0.019	41.704	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.032	0.000	40.348	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.777	-0.876	37.416	0.062	0.062	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.009	0.026	39.185	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.014	-0.030	39.559	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.031	-0.021	30.717	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.044	0.027	36.107	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.002	-0.001	37.479	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.014	-0.022	36.872	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.030	-0.008	30.228	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.016	0.003	33.662	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.894	0.948	36.049	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.002	0.000	31.787	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.025	0.013	29.491	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.030	0.032	32.579	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.001	0.015	33.372	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.020	-0.001	27.864	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.049	-0.036	31.219	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.073	-0.059	32.758	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.794	0.884	30.683	-0.102	-0.102	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.054	-0.011	29.363	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.833	-0.914	28.919	0.051	0.051	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.015	0.016	30.461	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.002	-0.019	29.006	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.011	0.002	25.273	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.002	-0.007	28.856	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.013	-0.011	31.982	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.849	-0.912	26.849	0.056	0.056	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.025	-0.032	27.097	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.011	-0.001	31.092	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.854	-0.911	33.430	0.036	0.036	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	0.004	28.801	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.016	-0.013	32.942	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.824	0.897	35.218	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.834	-0.909	35.178	0.038	0.038	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.943	-0.967	33.622	0.059	0.059	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.053	-0.032	36.862	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.058	-0.054	40.054	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.008	0.013	38.544	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.798	-0.903	35.701	0.041	0.041	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.009	0.018	39.176	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.867	-0.923	42.355	0.026	0.026	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.081	-0.060	38.489	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.017	-0.025	40.779	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.002	-0.006	42.302	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.778	0.882	43.506	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.011	-0.002	40.408	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.000	-0.010	44.368	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.985	1.003	46.723	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	93	GLH	0	-0.124	-0.075	44.788	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.066	-0.028	44.144	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.960	-0.974	48.776	0.025	0.025	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.041	-0.017	47.620	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.000	-0.027	50.667	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.045	0.000	46.275	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.933	-0.954	49.078	0.029	0.029	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.853	-0.914	50.504	0.032	0.032	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.013	0.020	45.431	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.048	-0.028	47.120	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.851	0.923	48.374	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.060	-0.029	45.842	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.957	-0.964	47.094	0.048	0.048	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.009	-0.004	42.200	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.020	-0.029	40.716	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.030	0.007	39.332	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.024	-0.025	35.543	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.008	-0.002	36.653	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.040	0.018	37.417	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.024	0.012	36.171	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.078	-0.061	29.053	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	MET	0	0.005	0.042	33.250	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.895	-0.946	34.974	0.078	0.078	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.082	-0.037	26.546	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.019	0.014	30.008	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.033	0.022	31.459	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.001	-0.005	33.335	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.112	-0.079	26.899	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.011	0.016	29.465	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.023	0.002	30.765	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.942	0.964	29.343	-0.131	-0.131	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.004	0.028	27.412	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.013	-0.012	23.115	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.118	0.037	24.506	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.005	0.019	19.321	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.853	-0.921	22.452	0.192	0.192	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.030	0.019	23.933	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.060	0.014	23.341	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.055	-0.045	20.211	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.051	-0.039	22.404	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.027	0.006	25.387	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.040	0.004	18.615	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.023	-0.006	22.707	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	CYS	0	0.039	0.048	23.990	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.078	0.029	25.036	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.064	-0.063	15.245	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.013	-0.028	23.085	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.030	0.013	24.620	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.008	0.013	23.974	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.841	-0.909	19.329	0.127	0.127	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.021	-0.003	23.765	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.007	0.013	27.064	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.797	-0.894	22.851	0.042	0.042	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.051	-0.029	23.902	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.067	-0.038	26.304	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.841	0.910	25.833	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.899	-0.942	30.337	0.032	0.032	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.894	0.917	30.738	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.012	0.032	32.571	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.828	0.917	30.447	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.909	-0.957	36.414	0.015	0.015	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.031	0.009	37.881	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.048	0.021	40.065	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.004	0.012	42.954	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.914	0.960	42.350	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.059	0.028	42.341	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.001	-0.016	39.208	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.873	0.936	38.089	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.935	-0.974	37.561	0.026	0.026	0.000	0.000	0.000	0.000
162	A	162	TRP	0	0.029	0.009	33.597	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.056	0.027	34.104	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.890	0.933	32.828	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.024	0.031	32.799	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.028	0.010	28.865	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.046	-0.019	27.648	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.036	-0.006	28.662	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	ASN	0	0.036	0.001	27.168	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.879	-0.946	27.007	0.033	0.033	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.003	0.005	27.086	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.023	0.004	23.282	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.020	-0.019	23.119	0.009	0.009	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.031	0.007	23.770	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.031	0.014	20.944	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.015	-0.005	19.590	0.011	0.011	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.843	0.898	19.497	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.019	0.021	21.325	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.918	0.955	14.592	-0.138	-0.138	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.963	0.998	16.695	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.002	0.006	17.573	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.000	-0.005	16.629	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.749	-0.855	13.097	0.239	0.239	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.126	-0.033	13.833	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.025	-0.021	16.195	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.021	0.004	15.036	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	HIS	0	0.036	0.012	8.937	0.217	0.217	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.027	-0.011	12.692	0.088	0.088	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.051	0.014	15.168	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	190	TYR	0	0.035	-0.027	13.795	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.794	-0.890	15.872	0.484	0.484	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.772	0.903	17.949	-0.263	-0.263	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.058	0.027	17.291	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.872	0.936	15.656	-0.444	-0.444	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.942	0.969	18.554	-0.274	-0.274	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.003	0.032	22.138	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.090	0.039	19.501	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.023	-0.011	18.941	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.091	-0.054	22.628	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.065	0.031	25.370	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.017	-0.003	22.926	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.910	0.948	25.416	-0.175	-0.175	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.011	0.012	27.959	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.703	-0.815	27.225	0.090	0.090	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.040	-0.017	28.400	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.047	-0.028	30.533	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.031	0.017	33.019	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.045	0.024	30.487	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.817	-0.882	34.732	0.064	0.064	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.055	0.008	36.526	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.055	0.036	37.932	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	TRP	0	-0.056	-0.030	38.424	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.809	0.879	39.186	-0.066	-0.066	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.001	0.026	42.500	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.023	-0.012	42.231	-0.001	-0.001	0.000	0.000	0.000	0.000

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