FMO DATABASE

FMODB ID: V5861

Calculation Name: 4DJ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DJ3

Chain ID: A

ChEMBL ID:

UniProt ID: O70361

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	298
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4134866.629506
FMO2-HF: Nuclear repulsion	4017895.12413
FMO2-HF: Total energy	-116971.505376
FMO2-MP2: Total energy	-117316.503238

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:104:GLY)

Summations of interaction energy for fragment #1(A:104: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.
-1.998	-0.898	-0.001	-0.46	-0.64	0.001

Interaction energy analysis for fragmet #1(A:104:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.015

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	106	LEU	0	0.045	0.047	3.851	-0.580	0.520	-0.001	-0.460	-0.640	0.001
4	A	107	GLU	-1	-0.938	-0.949	5.671	-0.783	-0.783	0.000	0.000	0.000	0.000
5	A	108	ASP	-1	-0.911	-0.963	8.943	-0.520	-0.520	0.000	0.000	0.000	0.000
6	A	109	VAL	0	-0.020	-0.008	9.850	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	110	THR	0	-0.025	-0.003	12.352	0.043	0.043	0.000	0.000	0.000	0.000
8	A	111	VAL	0	-0.044	-0.029	14.439	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	112	TYR	0	-0.006	-0.005	17.014	0.015	0.015	0.000	0.000	0.000	0.000
10	A	113	SER	0	0.006	0.014	20.694	0.023	0.023	0.000	0.000	0.000	0.000
11	A	114	LEU	0	0.008	-0.024	22.777	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	115	GLU	-1	-0.927	-0.962	25.973	-0.076	-0.076	0.000	0.000	0.000	0.000
13	A	116	ASP	-1	-0.859	-0.921	23.978	-0.122	-0.122	0.000	0.000	0.000	0.000
14	A	117	LEU	0	-0.079	-0.052	22.846	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	118	THR	0	-0.071	-0.023	26.703	0.002	0.002	0.000	0.000	0.000	0.000
16	A	119	ALA	0	0.007	-0.005	29.275	0.004	0.004	0.000	0.000	0.000	0.000
17	A	120	LEU	0	-0.021	0.014	23.191	0.000	0.000	0.000	0.000	0.000	0.000
18	A	121	ALA	0	0.062	0.023	27.270	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	122	SER	0	-0.010	-0.015	29.240	0.006	0.006	0.000	0.000	0.000	0.000
20	A	123	GLU	-1	-0.876	-0.936	29.310	-0.126	-0.126	0.000	0.000	0.000	0.000
21	A	124	HIS	0	-0.055	-0.030	31.312	0.003	0.003	0.000	0.000	0.000	0.000
22	A	125	THR	0	-0.049	-0.021	32.254	0.004	0.004	0.000	0.000	0.000	0.000
23	A	126	SER	0	-0.020	-0.007	34.863	0.008	0.008	0.000	0.000	0.000	0.000
24	A	127	LYS	1	0.793	0.912	35.660	0.108	0.108	0.000	0.000	0.000	0.000
25	A	128	ASN	0	0.017	0.000	38.365	0.005	0.005	0.000	0.000	0.000	0.000
26	A	129	THR	0	0.026	0.004	39.805	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	130	ASP	-1	-0.919	-0.958	39.803	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	131	THR	0	-0.043	-0.032	34.892	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	132	PHE	0	-0.051	-0.041	31.868	0.004	0.004	0.000	0.000	0.000	0.000
30	A	133	ALA	0	0.056	0.040	28.607	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	134	ALA	0	-0.018	-0.023	28.368	0.009	0.009	0.000	0.000	0.000	0.000
32	A	135	VAL	0	0.060	0.031	22.342	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	136	PHE	0	-0.031	-0.018	22.724	0.018	0.018	0.000	0.000	0.000	0.000
34	A	137	SER	0	0.036	0.031	20.158	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	138	PHE	0	-0.001	-0.032	16.613	0.015	0.015	0.000	0.000	0.000	0.000
36	A	139	LEU	0	-0.015	0.019	15.485	0.010	0.010	0.000	0.000	0.000	0.000
37	A	140	SER	0	0.030	-0.001	19.226	0.019	0.019	0.000	0.000	0.000	0.000
38	A	141	GLY	0	0.011	-0.001	22.737	0.013	0.013	0.000	0.000	0.000	0.000
39	A	142	ARG	1	0.806	0.897	24.666	0.093	0.093	0.000	0.000	0.000	0.000
40	A	143	LEU	0	0.021	0.012	25.222	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	144	VAL	0	0.020	0.005	22.659	0.013	0.013	0.000	0.000	0.000	0.000
42	A	145	HIS	0	0.043	0.021	25.984	0.014	0.014	0.000	0.000	0.000	0.000
43	A	146	ILE	0	-0.044	-0.015	28.124	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	147	SER	0	0.021	0.020	30.938	0.004	0.004	0.000	0.000	0.000	0.000
45	A	148	GLU	-1	-0.915	-0.956	33.560	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	149	GLN	0	0.048	0.022	36.697	0.003	0.003	0.000	0.000	0.000	0.000
47	A	150	ALA	0	0.037	0.015	34.796	0.001	0.001	0.000	0.000	0.000	0.000
48	A	151	ALA	0	-0.050	-0.024	36.943	0.002	0.002	0.000	0.000	0.000	0.000
49	A	152	LEU	0	0.039	0.031	39.592	0.003	0.003	0.000	0.000	0.000	0.000
50	A	153	ILE	0	-0.009	0.012	37.999	0.002	0.002	0.000	0.000	0.000	0.000
51	A	154	LEU	0	-0.026	-0.018	35.252	0.001	0.001	0.000	0.000	0.000	0.000
52	A	155	ASN	0	-0.040	-0.005	39.845	0.003	0.003	0.000	0.000	0.000	0.000
53	A	156	SER	0	-0.001	-0.012	39.237	0.001	0.001	0.000	0.000	0.000	0.000
54	A	157	LYS	1	0.948	0.959	40.150	0.049	0.049	0.000	0.000	0.000	0.000
55	A	158	ARG	1	1.041	1.007	35.494	0.062	0.062	0.000	0.000	0.000	0.000
56	A	159	GLY	0	-0.009	0.006	36.740	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	160	PHE	0	0.015	-0.003	36.544	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	161	LEU	0	0.050	0.013	34.125	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	162	LYS	1	0.837	0.926	28.722	0.089	0.089	0.000	0.000	0.000	0.000
60	A	163	SER	0	-0.066	-0.026	31.357	0.000	0.000	0.000	0.000	0.000	0.000
61	A	164	VAL	0	0.025	0.045	32.147	0.002	0.002	0.000	0.000	0.000	0.000
62	A	165	HIS	0	0.029	0.014	27.014	0.003	0.003	0.000	0.000	0.000	0.000
63	A	166	PHE	0	0.039	0.016	27.708	0.005	0.005	0.000	0.000	0.000	0.000
64	A	167	VAL	0	0.020	0.005	27.574	0.004	0.004	0.000	0.000	0.000	0.000
65	A	168	ASP	-1	-0.894	-0.938	30.184	-0.080	-0.080	0.000	0.000	0.000	0.000
66	A	169	LEU	0	-0.085	-0.053	32.918	0.007	0.007	0.000	0.000	0.000	0.000
67	A	170	LEU	0	-0.015	0.001	30.032	0.003	0.003	0.000	0.000	0.000	0.000
68	A	171	ALA	0	-0.011	0.001	34.283	0.005	0.005	0.000	0.000	0.000	0.000
69	A	172	PRO	0	0.048	0.008	35.340	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	173	GLN	0	-0.017	-0.006	35.139	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	174	ASP	-1	-0.739	-0.870	33.337	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	175	VAL	0	0.028	0.031	29.784	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	176	ARG	1	0.887	0.926	28.954	0.086	0.086	0.000	0.000	0.000	0.000
74	A	177	ALA	0	0.020	0.013	28.039	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	178	PHE	0	0.049	0.027	25.806	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	179	TYR	0	0.034	0.007	23.923	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	180	ALA	0	-0.031	-0.003	23.134	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	181	HIS	0	-0.080	-0.066	22.843	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	182	THR	0	-0.028	-0.014	22.121	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	183	ALA	0	0.039	0.030	18.465	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	184	PRO	0	0.040	0.013	14.584	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	185	THR	0	-0.009	-0.022	12.295	-0.055	-0.055	0.000	0.000	0.000	0.000
83	A	186	GLN	0	-0.048	-0.019	14.695	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	187	LEU	0	-0.087	-0.024	16.996	0.023	0.023	0.000	0.000	0.000	0.000
85	A	188	PRO	0	0.032	0.032	16.410	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	189	PHE	0	0.045	0.002	11.946	0.037	0.037	0.000	0.000	0.000	0.000
87	A	190	TRP	0	0.004	0.000	17.502	0.020	0.020	0.000	0.000	0.000	0.000
88	A	191	ASN	0	0.010	0.028	20.989	0.004	0.004	0.000	0.000	0.000	0.000
89	A	202	CYM	-1	-0.884	-0.942	20.606	-0.281	-0.281	0.000	0.000	0.000	0.000
90	A	203	ALA	0	-0.065	-0.052	22.593	0.004	0.004	0.000	0.000	0.000	0.000
91	A	204	PRO	0	-0.071	-0.009	21.176	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	205	ALA	0	0.070	0.020	22.673	0.015	0.015	0.000	0.000	0.000	0.000
93	A	206	LYS	1	0.884	0.945	22.964	0.244	0.244	0.000	0.000	0.000	0.000
94	A	207	PRO	0	-0.006	-0.003	26.397	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	208	PHE	0	0.018	0.014	26.640	0.004	0.004	0.000	0.000	0.000	0.000
96	A	209	PHE	0	0.016	0.000	30.338	0.004	0.004	0.000	0.000	0.000	0.000
97	A	210	CYS	0	-0.042	-0.011	31.883	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	211	ARG	1	0.807	0.864	34.360	0.085	0.085	0.000	0.000	0.000	0.000
99	A	212	ILE	0	-0.037	-0.006	33.197	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	213	CYS	0	-0.024	0.039	36.806	0.005	0.005	0.000	0.000	0.000	0.000
101	A	214	GLY	0	0.085	0.024	37.702	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	215	GLY	0	-0.049	-0.068	38.830	0.002	0.002	0.000	0.000	0.000	0.000
103	A	216	GLY	0	-0.024	-0.019	39.592	0.002	0.002	0.000	0.000	0.000	0.000
104	A	217	ASP	-1	-0.789	-0.891	42.880	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	218	ARG	1	0.897	0.918	39.119	0.057	0.057	0.000	0.000	0.000	0.000
106	A	219	GLU	-1	-0.872	-0.912	45.373	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	220	LYS	1	0.850	0.911	47.315	0.040	0.040	0.000	0.000	0.000	0.000
108	A	221	ARG	1	0.825	0.948	38.856	0.061	0.061	0.000	0.000	0.000	0.000
109	A	222	HIS	0	0.077	0.043	44.218	0.001	0.001	0.000	0.000	0.000	0.000
110	A	223	TYR	0	-0.028	-0.018	38.082	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	224	SER	0	-0.001	0.004	40.227	0.003	0.003	0.000	0.000	0.000	0.000
112	A	225	PRO	0	0.009	0.019	38.434	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	226	PHE	0	0.008	-0.011	34.606	0.002	0.002	0.000	0.000	0.000	0.000
114	A	227	ARG	1	0.903	0.945	32.532	0.120	0.120	0.000	0.000	0.000	0.000
115	A	228	ILE	0	-0.023	-0.022	27.813	0.001	0.001	0.000	0.000	0.000	0.000
116	A	229	LEU	0	0.007	-0.003	27.121	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	230	PRO	0	-0.023	0.002	22.899	0.004	0.004	0.000	0.000	0.000	0.000
118	A	231	TYR	0	0.037	0.013	20.666	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	232	LEU	0	-0.050	-0.008	13.056	0.024	0.024	0.000	0.000	0.000	0.000
120	A	233	VAL	0	0.002	0.010	17.288	0.000	0.000	0.000	0.000	0.000	0.000
121	A	234	HIS	0	0.069	0.024	11.992	0.018	0.018	0.000	0.000	0.000	0.000
122	A	235	VAL	0	-0.038	-0.024	16.411	0.029	0.029	0.000	0.000	0.000	0.000
123	A	236	HIS	0	0.066	0.013	19.031	0.006	0.006	0.000	0.000	0.000	0.000
124	A	237	SER	0	-0.038	0.000	19.621	0.000	0.000	0.000	0.000	0.000	0.000
125	A	238	SER	0	-0.011	-0.033	17.210	0.002	0.002	0.000	0.000	0.000	0.000
126	A	239	ALA	0	0.010	0.031	15.948	0.015	0.015	0.000	0.000	0.000	0.000
127	A	240	GLN	0	-0.031	-0.022	15.442	0.015	0.015	0.000	0.000	0.000	0.000
128	A	241	PRO	0	-0.095	-0.044	10.823	0.055	0.055	0.000	0.000	0.000	0.000
129	A	242	GLU	-1	-0.865	-0.944	10.642	-0.211	-0.211	0.000	0.000	0.000	0.000
130	A	243	PRO	0	0.016	0.007	12.302	0.013	0.013	0.000	0.000	0.000	0.000
131	A	244	GLU	-1	-0.843	-0.943	14.740	-0.244	-0.244	0.000	0.000	0.000	0.000
132	A	245	PRO	0	0.074	0.084	13.432	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	246	CYS	0	-0.063	-0.040	15.379	0.062	0.062	0.000	0.000	0.000	0.000
134	A	247	CYS	0	0.010	0.022	18.326	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	248	LEU	0	-0.001	-0.004	20.835	0.028	0.028	0.000	0.000	0.000	0.000
136	A	249	THR	0	-0.036	-0.022	23.160	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	250	LEU	0	0.023	-0.001	26.283	0.013	0.013	0.000	0.000	0.000	0.000
138	A	251	VAL	0	-0.033	-0.017	29.198	0.000	0.000	0.000	0.000	0.000	0.000
139	A	252	GLU	-1	-0.797	-0.899	32.248	-0.096	-0.096	0.000	0.000	0.000	0.000
140	A	253	LYS	1	0.864	0.936	35.746	0.070	0.070	0.000	0.000	0.000	0.000
141	A	254	ILE	0	-0.033	-0.011	37.680	0.000	0.000	0.000	0.000	0.000	0.000
142	A	255	HIS	0	0.010	0.007	40.592	0.004	0.004	0.000	0.000	0.000	0.000
143	A	256	SER	0	-0.006	-0.018	44.252	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	257	GLY	0	-0.001	-0.023	46.234	0.001	0.001	0.000	0.000	0.000	0.000
145	A	258	TYR	0	-0.114	-0.070	47.180	0.002	0.002	0.000	0.000	0.000	0.000
146	A	259	GLU	-1	-0.869	-0.927	49.334	-0.053	-0.053	0.000	0.000	0.000	0.000
147	A	260	ALA	0	-0.008	-0.021	49.315	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	261	PRO	0	-0.027	-0.017	46.897	0.001	0.001	0.000	0.000	0.000	0.000
149	A	262	ARG	1	0.848	0.937	48.929	0.049	0.049	0.000	0.000	0.000	0.000
150	A	263	ILE	0	0.001	0.005	44.417	0.001	0.001	0.000	0.000	0.000	0.000
151	A	264	PRO	0	0.074	0.051	47.614	0.002	0.002	0.000	0.000	0.000	0.000
152	A	265	VAL	0	0.076	0.017	49.571	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	266	ASP	-1	-0.889	-0.947	50.566	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	267	LYS	1	0.867	0.928	45.573	0.063	0.063	0.000	0.000	0.000	0.000
155	A	268	ARG	1	0.853	0.944	45.587	0.051	0.051	0.000	0.000	0.000	0.000
156	A	269	ILE	0	-0.051	-0.036	44.490	0.002	0.002	0.000	0.000	0.000	0.000
157	A	270	PHE	0	0.011	0.004	41.418	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	271	THR	0	-0.016	0.013	38.328	0.006	0.006	0.000	0.000	0.000	0.000
159	A	272	THR	0	0.011	0.005	39.288	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	273	THR	0	0.006	0.002	36.235	0.003	0.003	0.000	0.000	0.000	0.000
161	A	274	HIS	0	0.015	0.009	39.112	0.001	0.001	0.000	0.000	0.000	0.000
162	A	275	THR	0	0.089	0.055	37.767	0.002	0.002	0.000	0.000	0.000	0.000
163	A	276	PRO	0	-0.003	-0.008	40.334	0.002	0.002	0.000	0.000	0.000	0.000
164	A	277	GLY	0	0.051	0.023	42.266	0.003	0.003	0.000	0.000	0.000	0.000
165	A	278	CYS	0	-0.054	-0.036	43.822	0.001	0.001	0.000	0.000	0.000	0.000
166	A	279	VAL	0	0.020	0.024	38.656	0.000	0.000	0.000	0.000	0.000	0.000
167	A	280	PHE	0	-0.038	-0.030	38.832	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	281	LEU	0	-0.021	-0.024	34.166	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	282	GLU	-1	-0.907	-0.950	32.246	-0.123	-0.123	0.000	0.000	0.000	0.000
170	A	283	VAL	0	-0.036	-0.032	35.313	0.007	0.007	0.000	0.000	0.000	0.000
171	A	284	ASP	-1	-0.769	-0.870	35.593	-0.094	-0.094	0.000	0.000	0.000	0.000
172	A	285	GLU	-1	-0.766	-0.916	34.067	-0.112	-0.112	0.000	0.000	0.000	0.000
173	A	286	ARG	1	0.842	0.915	36.544	0.087	0.087	0.000	0.000	0.000	0.000
174	A	287	ALA	0	0.018	0.009	39.973	0.004	0.004	0.000	0.000	0.000	0.000
175	A	288	VAL	0	0.029	0.030	37.281	0.004	0.004	0.000	0.000	0.000	0.000
176	A	289	PRO	0	0.007	0.016	40.387	0.004	0.004	0.000	0.000	0.000	0.000
177	A	290	LEU	0	-0.008	-0.004	43.267	0.004	0.004	0.000	0.000	0.000	0.000
178	A	291	LEU	0	-0.018	-0.017	43.390	0.004	0.004	0.000	0.000	0.000	0.000
179	A	292	GLY	0	0.054	0.033	44.023	0.003	0.003	0.000	0.000	0.000	0.000
180	A	293	TYR	0	-0.080	-0.037	41.170	0.001	0.001	0.000	0.000	0.000	0.000
181	A	294	LEU	0	-0.030	-0.027	35.881	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	295	PRO	0	0.062	0.019	33.962	0.003	0.003	0.000	0.000	0.000	0.000
183	A	296	GLN	0	-0.036	-0.029	33.036	0.000	0.000	0.000	0.000	0.000	0.000
184	A	297	ASP	-1	-0.826	-0.861	34.982	-0.078	-0.078	0.000	0.000	0.000	0.000
185	A	298	LEU	0	0.007	0.008	38.298	0.004	0.004	0.000	0.000	0.000	0.000
186	A	299	ILE	0	-0.009	0.005	33.279	0.004	0.004	0.000	0.000	0.000	0.000
187	A	300	GLY	0	-0.010	-0.005	36.673	0.000	0.000	0.000	0.000	0.000	0.000
188	A	301	THR	0	-0.018	0.034	37.671	0.006	0.006	0.000	0.000	0.000	0.000
189	A	302	SER	0	-0.001	0.000	41.261	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	303	ILE	0	0.018	-0.007	44.023	0.001	0.001	0.000	0.000	0.000	0.000
191	A	304	LEU	0	-0.022	-0.012	45.699	0.001	0.001	0.000	0.000	0.000	0.000
192	A	305	THR	0	0.019	0.012	46.797	0.002	0.002	0.000	0.000	0.000	0.000
193	A	306	TYR	0	-0.033	-0.038	42.664	0.001	0.001	0.000	0.000	0.000	0.000
194	A	307	LEU	0	-0.002	-0.001	48.919	0.000	0.000	0.000	0.000	0.000	0.000
195	A	308	HIS	0	0.050	0.039	51.760	0.001	0.001	0.000	0.000	0.000	0.000
196	A	309	PRO	0	0.010	0.002	55.391	0.000	0.000	0.000	0.000	0.000	0.000
197	A	310	GLU	-1	-0.927	-0.969	57.105	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	311	ASP	-1	-0.768	-0.887	55.517	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	312	ARG	1	0.794	0.888	52.255	0.041	0.041	0.000	0.000	0.000	0.000
200	A	313	PRO	0	0.045	0.028	54.360	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	314	LEU	0	0.014	0.009	55.495	0.000	0.000	0.000	0.000	0.000	0.000
202	A	315	MET	0	0.004	0.001	47.940	0.000	0.000	0.000	0.000	0.000	0.000
203	A	316	VAL	0	0.027	0.026	52.310	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	317	ALA	0	0.047	0.021	54.198	0.000	0.000	0.000	0.000	0.000	0.000
205	A	318	ILE	0	-0.022	0.002	49.947	0.000	0.000	0.000	0.000	0.000	0.000
206	A	319	HIS	1	0.910	0.933	46.022	0.050	0.050	0.000	0.000	0.000	0.000
207	A	320	GLN	0	0.003	0.016	50.742	0.000	0.000	0.000	0.000	0.000	0.000
208	A	321	LYS	1	0.890	0.946	52.973	0.039	0.039	0.000	0.000	0.000	0.000
209	A	322	VAL	0	-0.007	-0.009	46.452	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	323	LEU	0	0.004	0.014	48.398	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	324	LYS	1	0.933	0.974	50.474	0.035	0.035	0.000	0.000	0.000	0.000
212	A	325	TYR	0	-0.026	-0.012	50.809	0.002	0.002	0.000	0.000	0.000	0.000
213	A	326	ALA	0	0.061	0.041	46.917	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	327	GLY	0	-0.076	-0.030	46.154	0.002	0.002	0.000	0.000	0.000	0.000
215	A	328	HIS	0	-0.090	-0.047	47.163	0.002	0.002	0.000	0.000	0.000	0.000
216	A	329	PRO	0	0.010	0.000	48.124	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	330	PRO	0	-0.006	0.003	46.872	0.001	0.001	0.000	0.000	0.000	0.000
218	A	331	PHE	0	-0.023	-0.007	48.849	0.002	0.002	0.000	0.000	0.000	0.000
219	A	332	GLU	-1	-0.896	-0.950	51.110	-0.048	-0.048	0.000	0.000	0.000	0.000
220	A	333	HIS	0	-0.004	-0.029	53.659	0.001	0.001	0.000	0.000	0.000	0.000
221	A	334	SER	0	-0.040	-0.012	55.695	0.001	0.001	0.000	0.000	0.000	0.000
222	A	335	PRO	0	-0.004	0.003	54.685	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	336	VAL	0	0.002	0.010	51.300	0.001	0.001	0.000	0.000	0.000	0.000
224	A	337	ARG	1	0.806	0.898	53.414	0.036	0.036	0.000	0.000	0.000	0.000
225	A	338	PHE	0	-0.003	-0.015	44.971	0.000	0.000	0.000	0.000	0.000	0.000
226	A	339	CYS	0	-0.053	-0.028	50.220	0.000	0.000	0.000	0.000	0.000	0.000
227	A	340	THR	0	0.014	0.006	48.020	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	341	GLN	0	-0.021	-0.009	45.025	0.002	0.002	0.000	0.000	0.000	0.000
229	A	342	ASN	0	-0.002	0.012	47.650	0.002	0.002	0.000	0.000	0.000	0.000
230	A	343	GLY	0	0.004	-0.011	50.634	0.002	0.002	0.000	0.000	0.000	0.000
231	A	344	GLU	-1	-0.798	-0.872	52.731	-0.041	-0.041	0.000	0.000	0.000	0.000
232	A	345	TYR	0	-0.021	-0.023	52.789	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	346	VAL	0	0.017	0.023	49.963	0.001	0.001	0.000	0.000	0.000	0.000
234	A	347	ILE	0	-0.001	0.001	52.954	0.000	0.000	0.000	0.000	0.000	0.000
235	A	348	LEU	0	-0.031	-0.015	47.808	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	349	ASP	-1	-0.849	-0.924	51.710	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	350	SER	0	-0.028	-0.004	48.682	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	351	SER	0	0.010	0.031	47.970	0.001	0.001	0.000	0.000	0.000	0.000
239	A	352	TRP	0	0.049	-0.010	45.452	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	353	SER	0	0.016	0.002	44.188	0.001	0.001	0.000	0.000	0.000	0.000
241	A	354	SER	0	-0.026	-0.015	42.783	0.000	0.000	0.000	0.000	0.000	0.000
242	A	355	PHE	0	0.048	0.049	35.655	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	356	VAL	0	0.000	-0.003	40.454	0.001	0.001	0.000	0.000	0.000	0.000
244	A	357	ASN	0	0.016	0.005	36.001	0.001	0.001	0.000	0.000	0.000	0.000
245	A	358	PRO	0	0.028	0.002	36.643	0.003	0.003	0.000	0.000	0.000	0.000
246	A	359	TRP	0	0.008	0.018	33.280	0.002	0.002	0.000	0.000	0.000	0.000
247	A	360	SER	0	-0.003	0.006	39.581	0.003	0.003	0.000	0.000	0.000	0.000
248	A	361	ARG	1	0.980	1.004	41.345	0.047	0.047	0.000	0.000	0.000	0.000
249	A	362	LYS	1	1.004	0.988	42.262	0.049	0.049	0.000	0.000	0.000	0.000
250	A	363	VAL	0	0.006	-0.001	41.666	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	364	SER	0	-0.052	-0.017	36.337	0.000	0.000	0.000	0.000	0.000	0.000
252	A	365	PHE	0	0.033	-0.001	35.322	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	366	ILE	0	-0.027	-0.005	39.928	0.002	0.002	0.000	0.000	0.000	0.000
254	A	367	ILE	0	0.016	-0.005	38.576	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	368	GLY	0	-0.008	0.001	42.185	0.004	0.004	0.000	0.000	0.000	0.000
256	A	369	ARG	1	0.973	1.007	42.978	0.062	0.062	0.000	0.000	0.000	0.000
257	A	370	HIS	1	0.802	0.859	44.016	0.067	0.067	0.000	0.000	0.000	0.000
258	A	371	LYS	1	0.990	0.987	46.904	0.050	0.050	0.000	0.000	0.000	0.000
259	A	372	VAL	0	0.025	0.020	47.750	0.002	0.002	0.000	0.000	0.000	0.000
260	A	373	ARG	1	0.851	0.923	50.633	0.046	0.046	0.000	0.000	0.000	0.000
261	A	374	THR	0	0.007	0.003	54.046	0.001	0.001	0.000	0.000	0.000	0.000
262	A	375	SER	0	-0.009	-0.016	53.496	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	376	PRO	0	-0.032	0.007	51.919	0.002	0.002	0.000	0.000	0.000	0.000
264	A	377	LEU	0	0.000	-0.028	55.066	0.000	0.000	0.000	0.000	0.000	0.000
265	A	378	ASN	0	-0.057	-0.015	53.784	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	379	GLU	-1	-0.815	-0.899	52.990	-0.047	-0.047	0.000	0.000	0.000	0.000
267	A	380	ASP	-1	-0.720	-0.856	48.063	-0.060	-0.060	0.000	0.000	0.000	0.000
268	A	381	VAL	0	-0.110	-0.060	45.929	0.001	0.001	0.000	0.000	0.000	0.000
269	A	382	PHE	0	-0.016	-0.027	41.602	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	383	ALA	0	0.017	0.034	46.302	0.000	0.000	0.000	0.000	0.000	0.000
271	A	384	THR	0	0.007	-0.004	47.199	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	385	ARG	1	0.870	0.945	48.745	0.049	0.049	0.000	0.000	0.000	0.000
273	A	386	ILE	0	0.011	0.018	49.268	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	387	LYS	1	0.882	0.917	47.137	0.055	0.055	0.000	0.000	0.000	0.000
275	A	388	LYS	1	0.834	0.946	50.762	0.037	0.037	0.000	0.000	0.000	0.000
276	A	389	ALA	0	0.034	0.012	48.313	0.000	0.000	0.000	0.000	0.000	0.000
277	A	390	ALA	0	0.061	0.010	49.939	0.000	0.000	0.000	0.000	0.000	0.000
278	A	391	SER	0	0.029	0.024	52.501	0.001	0.001	0.000	0.000	0.000	0.000
279	A	392	ASN	0	-0.036	-0.057	50.289	0.001	0.001	0.000	0.000	0.000	0.000
280	A	393	ASP	-1	-0.854	-0.926	49.407	-0.043	-0.043	0.000	0.000	0.000	0.000
281	A	394	LYS	1	0.899	0.968	51.863	0.034	0.034	0.000	0.000	0.000	0.000
282	A	395	ASP	-1	-0.731	-0.863	54.774	-0.038	-0.038	0.000	0.000	0.000	0.000
283	A	396	ILE	0	-0.029	-0.003	48.977	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	397	ALA	0	0.024	0.002	50.115	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	398	GLU	-1	-0.908	-0.938	51.114	-0.032	-0.032	0.000	0.000	0.000	0.000
286	A	399	LEU	0	0.014	-0.003	52.316	0.000	0.000	0.000	0.000	0.000	0.000
287	A	400	GLN	0	-0.008	-0.014	45.541	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	401	GLU	-1	-0.910	-0.943	48.898	-0.037	-0.037	0.000	0.000	0.000	0.000
289	A	402	GLN	0	0.004	-0.012	50.606	0.000	0.000	0.000	0.000	0.000	0.000
290	A	403	ILE	0	-0.041	-0.032	48.033	0.000	0.000	0.000	0.000	0.000	0.000
291	A	404	HIS	0	0.049	0.021	43.089	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	405	LYS	1	0.951	0.986	47.813	0.032	0.032	0.000	0.000	0.000	0.000
293	A	406	LEU	0	-0.063	-0.026	50.439	0.000	0.000	0.000	0.000	0.000	0.000
294	A	407	LEU	0	-0.014	-0.013	45.729	0.000	0.000	0.000	0.000	0.000	0.000
295	A	408	LEU	0	-0.065	-0.022	45.421	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	409	GLN	0	-0.092	-0.039	47.612	0.002	0.002	0.000	0.000	0.000	0.000
297	A	410	PRO	0	-0.030	-0.020	47.071	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	411	VAL	0	-0.007	0.008	46.718	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:104:GLY)