FMO DATABASE

FMODB ID: G6L41

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4140448.693188
FMO2-HF: Nuclear repulsion	4023473.729546
FMO2-HF: Total energy	-116974.963642
FMO2-MP2: Total energy	-117319.698544

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.
-1.709	-0.347	-0.003	-0.633	-0.727	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 : 0.032 / q_NPA : 0.000

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	0.013	0.008	3.898	0.242	1.530	-0.002	-0.628	-0.659	0.001
4	A	107	GLU	-1	-0.884	-0.939	5.344	-0.849	-0.775	-0.001	-0.005	-0.068	0.000
5	A	108	ASP	-1	-0.919	-0.966	9.055	-0.777	-0.777	0.000	0.000	0.000	0.000
6	A	109	VAL	0	-0.021	-0.020	9.518	0.094	0.094	0.000	0.000	0.000	0.000
7	A	110	THR	0	-0.026	-0.002	12.031	0.091	0.091	0.000	0.000	0.000	0.000
8	A	111	VAL	0	-0.032	-0.019	14.969	0.006	0.006	0.000	0.000	0.000	0.000
9	A	112	TYR	0	0.008	-0.011	17.198	0.036	0.036	0.000	0.000	0.000	0.000
10	A	113	SER	0	-0.038	-0.016	20.902	0.026	0.026	0.000	0.000	0.000	0.000
11	A	114	LEU	0	0.013	-0.028	23.152	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	115	GLU	-1	-0.883	-0.944	26.042	-0.147	-0.147	0.000	0.000	0.000	0.000
13	A	116	ASP	-1	-0.837	-0.883	24.965	-0.171	-0.171	0.000	0.000	0.000	0.000
14	A	117	LEU	0	-0.030	-0.020	23.074	0.005	0.005	0.000	0.000	0.000	0.000
15	A	118	THR	0	-0.121	-0.073	26.885	0.009	0.009	0.000	0.000	0.000	0.000
16	A	119	ALA	0	-0.013	-0.015	29.385	0.009	0.009	0.000	0.000	0.000	0.000
17	A	120	LEU	0	-0.028	0.006	22.875	0.003	0.003	0.000	0.000	0.000	0.000
18	A	121	ALA	0	0.036	0.020	26.590	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	122	SER	0	-0.003	0.011	28.852	0.011	0.011	0.000	0.000	0.000	0.000
20	A	123	GLU	-1	-0.840	-0.915	29.711	-0.116	-0.116	0.000	0.000	0.000	0.000
21	A	124	HIS	0	-0.057	-0.034	31.003	0.007	0.007	0.000	0.000	0.000	0.000
22	A	125	THR	0	-0.026	-0.015	31.833	0.005	0.005	0.000	0.000	0.000	0.000
23	A	126	SER	0	-0.033	-0.026	34.510	0.005	0.005	0.000	0.000	0.000	0.000
24	A	127	LYS	1	0.789	0.901	34.323	0.086	0.086	0.000	0.000	0.000	0.000
25	A	128	ASN	0	-0.011	-0.022	38.069	0.004	0.004	0.000	0.000	0.000	0.000
26	A	129	THR	0	0.030	0.012	39.688	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	130	ASP	-1	-0.818	-0.907	39.540	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	131	THR	0	-0.070	-0.035	34.646	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	132	PHE	0	-0.039	-0.033	32.021	0.001	0.001	0.000	0.000	0.000	0.000
30	A	133	ALA	0	0.050	0.021	28.260	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	134	ALA	0	-0.019	-0.016	28.037	0.006	0.006	0.000	0.000	0.000	0.000
32	A	135	VAL	0	0.052	0.026	22.416	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	136	PHE	0	-0.054	-0.033	22.397	0.010	0.010	0.000	0.000	0.000	0.000
34	A	137	SER	0	0.043	-0.011	20.616	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	138	PHE	0	-0.018	-0.035	16.854	0.026	0.026	0.000	0.000	0.000	0.000
36	A	139	LEU	0	-0.015	0.012	15.767	0.014	0.014	0.000	0.000	0.000	0.000
37	A	140	SER	0	-0.018	-0.018	19.493	0.026	0.026	0.000	0.000	0.000	0.000
38	A	141	GLY	0	0.020	0.007	22.724	0.017	0.017	0.000	0.000	0.000	0.000
39	A	142	ARG	1	0.782	0.888	24.541	0.114	0.114	0.000	0.000	0.000	0.000
40	A	143	LEU	0	0.034	0.018	25.449	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	144	VAL	0	0.050	0.037	22.838	0.010	0.010	0.000	0.000	0.000	0.000
42	A	145	HIS	0	0.009	0.007	26.175	0.007	0.007	0.000	0.000	0.000	0.000
43	A	146	ILE	0	-0.045	-0.023	28.329	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	147	SER	0	0.033	0.031	30.958	0.003	0.003	0.000	0.000	0.000	0.000
45	A	148	GLU	-1	-0.793	-0.880	33.466	-0.079	-0.079	0.000	0.000	0.000	0.000
46	A	149	GLN	0	0.040	0.020	36.567	0.002	0.002	0.000	0.000	0.000	0.000
47	A	150	ALA	0	0.036	0.017	34.742	0.004	0.004	0.000	0.000	0.000	0.000
48	A	151	ALA	0	-0.028	-0.020	36.865	0.003	0.003	0.000	0.000	0.000	0.000
49	A	152	LEU	0	0.002	0.011	39.475	0.004	0.004	0.000	0.000	0.000	0.000
50	A	153	ILE	0	-0.036	-0.007	37.776	0.003	0.003	0.000	0.000	0.000	0.000
51	A	154	LEU	0	0.025	0.001	35.231	0.002	0.002	0.000	0.000	0.000	0.000
52	A	155	ASN	0	-0.064	-0.023	39.898	0.002	0.002	0.000	0.000	0.000	0.000
53	A	156	SER	0	0.004	-0.012	39.326	0.000	0.000	0.000	0.000	0.000	0.000
54	A	157	LYS	1	0.920	0.947	40.065	0.055	0.055	0.000	0.000	0.000	0.000
55	A	158	ARG	1	0.892	0.924	36.501	0.083	0.083	0.000	0.000	0.000	0.000
56	A	159	GLY	0	0.021	0.017	36.831	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	160	PHE	0	0.021	0.019	36.731	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	161	LEU	0	0.052	0.023	34.313	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	162	LYS	1	0.833	0.912	29.272	0.120	0.120	0.000	0.000	0.000	0.000
60	A	163	SER	0	-0.067	-0.037	32.203	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	164	VAL	0	0.007	0.017	32.120	0.003	0.003	0.000	0.000	0.000	0.000
62	A	165	HIS	0	0.007	-0.004	27.124	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	166	PHE	0	0.028	0.007	27.516	0.007	0.007	0.000	0.000	0.000	0.000
64	A	167	VAL	0	0.014	-0.001	27.659	0.006	0.006	0.000	0.000	0.000	0.000
65	A	168	ASP	-1	-0.825	-0.902	30.395	-0.077	-0.077	0.000	0.000	0.000	0.000
66	A	169	LEU	0	-0.020	-0.010	32.856	0.007	0.007	0.000	0.000	0.000	0.000
67	A	170	LEU	0	0.040	0.034	30.263	0.004	0.004	0.000	0.000	0.000	0.000
68	A	171	ALA	0	0.005	0.031	34.351	0.004	0.004	0.000	0.000	0.000	0.000
69	A	172	PRO	0	0.018	-0.006	34.848	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	173	GLN	0	0.020	0.007	34.455	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	174	ASP	-1	-0.717	-0.844	32.736	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	175	VAL	0	0.014	0.023	29.439	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	176	ARG	1	0.851	0.905	28.479	0.041	0.041	0.000	0.000	0.000	0.000
74	A	177	ALA	0	0.005	0.007	27.819	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	178	PHE	0	0.061	0.022	25.384	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	179	TYR	0	0.033	0.025	23.211	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	180	ALA	0	-0.020	0.002	22.461	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	181	HIS	0	-0.075	-0.057	22.191	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	182	THR	0	-0.012	-0.023	21.699	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	183	ALA	0	0.010	0.019	18.303	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	184	PRO	0	0.037	0.010	14.182	0.004	0.004	0.000	0.000	0.000	0.000
82	A	185	THR	0	-0.032	-0.014	12.208	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	186	GLN	0	-0.026	-0.007	14.170	0.020	0.020	0.000	0.000	0.000	0.000
84	A	187	LEU	0	-0.062	-0.012	16.336	0.019	0.019	0.000	0.000	0.000	0.000
85	A	188	PRO	0	0.005	0.018	15.889	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	189	PHE	0	0.033	0.005	11.249	0.024	0.024	0.000	0.000	0.000	0.000
87	A	190	TRP	0	0.026	-0.009	16.879	0.017	0.017	0.000	0.000	0.000	0.000
88	A	191	ASN	0	-0.012	0.022	20.580	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	202	CYM	-1	-0.902	-0.958	19.810	-0.148	-0.148	0.000	0.000	0.000	0.000
90	A	203	ALA	0	-0.089	-0.057	21.049	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	204	PRO	0	0.030	0.036	20.781	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	205	ALA	0	0.035	0.008	22.141	0.002	0.002	0.000	0.000	0.000	0.000
93	A	206	LYS	1	0.859	0.914	22.101	0.120	0.120	0.000	0.000	0.000	0.000
94	A	207	PRO	0	-0.006	0.010	25.628	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	208	PHE	0	0.002	-0.006	25.776	0.006	0.006	0.000	0.000	0.000	0.000
96	A	209	PHE	0	0.041	0.008	29.770	0.000	0.000	0.000	0.000	0.000	0.000
97	A	210	CYS	0	-0.048	-0.012	31.179	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	211	ARG	1	0.800	0.857	33.802	0.051	0.051	0.000	0.000	0.000	0.000
99	A	212	ILE	0	-0.030	-0.010	32.631	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	213	CYS	0	-0.052	-0.012	36.523	0.004	0.004	0.000	0.000	0.000	0.000
101	A	214	GLY	0	0.104	0.045	37.843	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	215	GLY	0	-0.015	-0.006	38.675	0.000	0.000	0.000	0.000	0.000	0.000
103	A	216	GLY	0	-0.042	-0.020	39.503	0.002	0.002	0.000	0.000	0.000	0.000
104	A	217	ASP	-1	-0.715	-0.842	43.119	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	218	ARG	1	0.901	0.929	39.511	0.049	0.049	0.000	0.000	0.000	0.000
106	A	219	GLU	-1	-0.897	-0.923	45.295	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	220	LYS	1	0.819	0.877	47.080	0.038	0.038	0.000	0.000	0.000	0.000
108	A	221	ARG	1	0.731	0.873	37.417	0.057	0.057	0.000	0.000	0.000	0.000
109	A	222	HIS	0	0.046	0.020	43.991	0.002	0.002	0.000	0.000	0.000	0.000
110	A	223	TYR	0	-0.052	-0.045	37.507	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	224	SER	0	-0.005	0.011	40.273	0.003	0.003	0.000	0.000	0.000	0.000
112	A	225	PRO	0	-0.012	-0.002	38.233	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	226	PHE	0	0.032	0.000	34.292	0.000	0.000	0.000	0.000	0.000	0.000
114	A	227	ARG	1	0.842	0.891	32.299	0.077	0.077	0.000	0.000	0.000	0.000
115	A	228	ILE	0	-0.017	-0.018	27.395	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	229	LEU	0	0.008	0.000	26.526	0.005	0.005	0.000	0.000	0.000	0.000
117	A	230	PRO	0	-0.034	-0.002	22.005	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	231	TYR	0	0.021	-0.002	19.958	0.010	0.010	0.000	0.000	0.000	0.000
119	A	232	LEU	0	-0.049	-0.011	12.613	0.009	0.009	0.000	0.000	0.000	0.000
120	A	233	VAL	0	0.022	0.014	16.523	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	234	HIS	0	0.026	0.016	12.133	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	235	VAL	0	-0.010	0.002	16.578	0.023	0.023	0.000	0.000	0.000	0.000
123	A	236	HIS	0	0.083	0.034	19.662	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	237	SER	0	-0.074	-0.031	20.610	0.003	0.003	0.000	0.000	0.000	0.000
125	A	238	SER	0	-0.019	-0.031	17.447	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	239	ALA	0	-0.002	0.027	16.456	0.035	0.035	0.000	0.000	0.000	0.000
127	A	240	GLN	0	-0.016	-0.026	15.657	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	241	PRO	0	-0.065	-0.016	11.093	0.006	0.006	0.000	0.000	0.000	0.000
129	A	242	GLU	-1	-0.844	-0.941	11.388	-0.486	-0.486	0.000	0.000	0.000	0.000
130	A	243	PRO	0	0.016	0.009	13.353	0.056	0.056	0.000	0.000	0.000	0.000
131	A	244	GLU	-1	-0.763	-0.852	16.075	-0.246	-0.246	0.000	0.000	0.000	0.000
132	A	245	PRO	0	0.041	0.042	13.578	0.006	0.006	0.000	0.000	0.000	0.000
133	A	246	CYS	0	-0.032	-0.019	15.667	0.056	0.056	0.000	0.000	0.000	0.000
134	A	247	CYS	0	-0.033	0.012	18.392	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	248	LEU	0	0.003	0.017	20.598	0.017	0.017	0.000	0.000	0.000	0.000
136	A	249	THR	0	-0.025	-0.043	22.703	0.007	0.007	0.000	0.000	0.000	0.000
137	A	250	LEU	0	0.031	0.027	25.694	0.007	0.007	0.000	0.000	0.000	0.000
138	A	251	VAL	0	-0.032	-0.015	28.533	0.004	0.004	0.000	0.000	0.000	0.000
139	A	252	GLU	-1	-0.771	-0.871	31.683	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	253	LYS	1	0.797	0.910	35.166	0.062	0.062	0.000	0.000	0.000	0.000
141	A	254	ILE	0	-0.068	-0.031	37.261	0.000	0.000	0.000	0.000	0.000	0.000
142	A	255	HIS	0	0.017	-0.002	40.018	0.003	0.003	0.000	0.000	0.000	0.000
143	A	256	SER	0	-0.036	-0.045	43.555	0.000	0.000	0.000	0.000	0.000	0.000
144	A	257	GLY	0	0.006	-0.015	45.806	0.000	0.000	0.000	0.000	0.000	0.000
145	A	258	TYR	0	-0.104	-0.082	46.486	0.002	0.002	0.000	0.000	0.000	0.000
146	A	259	GLU	-1	-0.815	-0.900	47.621	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	260	ALA	0	-0.010	-0.020	49.326	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	261	PRO	0	-0.019	-0.007	46.517	0.001	0.001	0.000	0.000	0.000	0.000
149	A	262	ARG	1	0.786	0.884	49.063	0.034	0.034	0.000	0.000	0.000	0.000
150	A	263	ILE	0	0.000	0.013	43.750	0.000	0.000	0.000	0.000	0.000	0.000
151	A	264	PRO	0	0.046	0.019	47.310	0.002	0.002	0.000	0.000	0.000	0.000
152	A	265	VAL	0	0.071	0.027	49.186	0.000	0.000	0.000	0.000	0.000	0.000
153	A	266	ASP	-1	-0.859	-0.916	50.341	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	267	LYS	1	0.794	0.867	45.099	0.032	0.032	0.000	0.000	0.000	0.000
155	A	268	ARG	1	0.883	0.975	45.237	0.029	0.029	0.000	0.000	0.000	0.000
156	A	269	ILE	0	-0.038	-0.028	44.581	0.002	0.002	0.000	0.000	0.000	0.000
157	A	270	PHE	0	0.030	0.021	41.213	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	271	THR	0	-0.027	-0.027	39.042	0.003	0.003	0.000	0.000	0.000	0.000
159	A	272	THR	0	0.004	0.020	39.097	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	273	THR	0	0.032	0.008	36.118	0.002	0.002	0.000	0.000	0.000	0.000
161	A	274	HIS	0	0.040	0.014	39.053	0.000	0.000	0.000	0.000	0.000	0.000
162	A	275	THR	0	0.054	0.032	38.070	0.002	0.002	0.000	0.000	0.000	0.000
163	A	276	PRO	0	0.016	-0.005	40.565	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	277	GLY	0	0.034	0.016	42.883	0.000	0.000	0.000	0.000	0.000	0.000
165	A	278	CYS	0	-0.082	-0.030	44.003	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	279	VAL	0	0.034	0.027	38.586	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	280	PHE	0	-0.032	-0.025	38.459	0.001	0.001	0.000	0.000	0.000	0.000
168	A	281	LEU	0	-0.029	-0.018	34.507	0.000	0.000	0.000	0.000	0.000	0.000
169	A	282	GLU	-1	-0.907	-0.959	31.721	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	283	VAL	0	-0.012	-0.019	35.321	0.003	0.003	0.000	0.000	0.000	0.000
171	A	284	ASP	-1	-0.751	-0.849	35.298	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	285	GLU	-1	-0.758	-0.864	33.380	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	286	ARG	1	0.831	0.899	36.231	0.039	0.039	0.000	0.000	0.000	0.000
174	A	287	ALA	0	-0.002	-0.010	39.553	0.002	0.002	0.000	0.000	0.000	0.000
175	A	288	VAL	0	0.000	0.018	36.567	0.002	0.002	0.000	0.000	0.000	0.000
176	A	289	PRO	0	0.024	0.012	39.822	0.002	0.002	0.000	0.000	0.000	0.000
177	A	290	LEU	0	-0.024	-0.001	42.648	0.002	0.002	0.000	0.000	0.000	0.000
178	A	291	LEU	0	0.005	0.006	43.085	0.003	0.003	0.000	0.000	0.000	0.000
179	A	292	GLY	0	0.037	0.026	43.422	0.002	0.002	0.000	0.000	0.000	0.000
180	A	293	TYR	0	-0.066	-0.054	40.676	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	294	LEU	0	-0.006	0.004	35.238	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	295	PRO	0	0.048	0.018	33.646	0.003	0.003	0.000	0.000	0.000	0.000
183	A	296	GLN	0	-0.031	-0.039	32.646	0.004	0.004	0.000	0.000	0.000	0.000
184	A	297	ASP	-1	-0.797	-0.850	34.635	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	298	LEU	0	-0.027	0.004	37.886	0.003	0.003	0.000	0.000	0.000	0.000
186	A	299	ILE	0	-0.013	0.004	33.183	0.003	0.003	0.000	0.000	0.000	0.000
187	A	300	GLY	0	0.002	0.008	36.238	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	301	THR	0	-0.045	-0.020	37.377	0.002	0.002	0.000	0.000	0.000	0.000
189	A	302	SER	0	0.029	-0.009	41.070	0.000	0.000	0.000	0.000	0.000	0.000
190	A	303	ILE	0	0.000	-0.010	43.535	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	304	LEU	0	-0.022	-0.007	45.646	0.000	0.000	0.000	0.000	0.000	0.000
192	A	305	THR	0	0.008	-0.003	46.658	0.001	0.001	0.000	0.000	0.000	0.000
193	A	306	TYR	0	-0.001	-0.005	42.323	0.000	0.000	0.000	0.000	0.000	0.000
194	A	307	LEU	0	-0.009	0.004	48.679	0.000	0.000	0.000	0.000	0.000	0.000
195	A	308	HIS	0	0.038	0.032	51.436	0.001	0.001	0.000	0.000	0.000	0.000
196	A	309	PRO	0	-0.008	-0.020	55.036	0.001	0.001	0.000	0.000	0.000	0.000
197	A	310	GLU	-1	-0.817	-0.889	56.866	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	311	ASP	-1	-0.767	-0.861	55.203	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	312	ARG	1	0.760	0.883	52.007	0.017	0.017	0.000	0.000	0.000	0.000
200	A	313	PRO	0	0.065	0.020	53.979	0.000	0.000	0.000	0.000	0.000	0.000
201	A	314	LEU	0	-0.014	0.002	55.157	0.001	0.001	0.000	0.000	0.000	0.000
202	A	315	MET	0	-0.009	-0.009	47.176	0.000	0.000	0.000	0.000	0.000	0.000
203	A	316	VAL	0	0.019	0.021	51.853	0.000	0.000	0.000	0.000	0.000	0.000
204	A	317	ALA	0	0.041	0.023	53.887	0.001	0.001	0.000	0.000	0.000	0.000
205	A	318	ILE	0	-0.024	-0.004	49.817	0.000	0.000	0.000	0.000	0.000	0.000
206	A	319	HIS	1	0.914	0.945	46.070	0.012	0.012	0.000	0.000	0.000	0.000
207	A	320	GLN	0	0.029	0.012	50.579	0.000	0.000	0.000	0.000	0.000	0.000
208	A	321	LYS	1	0.817	0.898	53.258	0.012	0.012	0.000	0.000	0.000	0.000
209	A	322	VAL	0	-0.018	-0.021	46.257	0.000	0.000	0.000	0.000	0.000	0.000
210	A	323	LEU	0	-0.011	0.007	48.804	0.000	0.000	0.000	0.000	0.000	0.000
211	A	324	LYS	1	0.930	0.958	50.661	0.006	0.006	0.000	0.000	0.000	0.000
212	A	325	TYR	0	-0.013	0.002	50.580	0.000	0.000	0.000	0.000	0.000	0.000
213	A	326	ALA	0	0.022	0.022	47.068	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	327	GLY	0	-0.050	-0.019	45.803	0.001	0.001	0.000	0.000	0.000	0.000
215	A	328	HIS	0	-0.055	-0.015	46.809	0.001	0.001	0.000	0.000	0.000	0.000
216	A	329	PRO	0	0.011	-0.008	47.918	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	330	PRO	0	-0.012	0.006	46.713	0.001	0.001	0.000	0.000	0.000	0.000
218	A	331	PHE	0	0.007	0.013	48.709	0.000	0.000	0.000	0.000	0.000	0.000
219	A	332	GLU	-1	-0.803	-0.893	50.811	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	333	HIS	0	0.006	0.006	53.297	0.001	0.001	0.000	0.000	0.000	0.000
221	A	334	SER	0	0.046	0.025	55.453	0.000	0.000	0.000	0.000	0.000	0.000
222	A	335	PRO	0	-0.024	0.000	54.218	0.000	0.000	0.000	0.000	0.000	0.000
223	A	336	VAL	0	-0.008	0.000	51.083	0.001	0.001	0.000	0.000	0.000	0.000
224	A	337	ARG	1	0.755	0.835	52.891	0.015	0.015	0.000	0.000	0.000	0.000
225	A	338	PHE	0	0.005	-0.008	44.602	0.001	0.001	0.000	0.000	0.000	0.000
226	A	339	CYS	0	-0.024	-0.009	49.689	0.000	0.000	0.000	0.000	0.000	0.000
227	A	340	THR	0	0.016	0.005	47.562	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	341	GLN	0	-0.026	-0.017	43.969	0.001	0.001	0.000	0.000	0.000	0.000
229	A	342	ASN	0	0.004	0.004	46.939	0.002	0.002	0.000	0.000	0.000	0.000
230	A	343	GLY	0	-0.003	-0.018	49.907	0.001	0.001	0.000	0.000	0.000	0.000
231	A	344	GLU	-1	-0.798	-0.889	52.150	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	345	TYR	0	0.004	-0.004	52.181	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	346	VAL	0	-0.005	0.011	49.546	0.000	0.000	0.000	0.000	0.000	0.000
234	A	347	ILE	0	0.001	-0.001	52.452	0.001	0.001	0.000	0.000	0.000	0.000
235	A	348	LEU	0	0.007	0.007	47.338	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	349	ASP	-1	-0.787	-0.864	51.088	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	350	SER	0	-0.050	-0.030	49.017	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	351	SER	0	-0.006	0.013	47.915	0.001	0.001	0.000	0.000	0.000	0.000
239	A	352	TRP	0	0.020	-0.020	45.602	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	353	SER	0	0.024	0.007	44.398	0.001	0.001	0.000	0.000	0.000	0.000
241	A	354	SER	0	-0.009	-0.013	42.736	0.000	0.000	0.000	0.000	0.000	0.000
242	A	355	PHE	0	0.035	0.046	35.643	0.000	0.000	0.000	0.000	0.000	0.000
243	A	356	VAL	0	-0.004	-0.011	40.354	0.000	0.000	0.000	0.000	0.000	0.000
244	A	357	ASN	0	0.025	0.015	36.374	0.001	0.001	0.000	0.000	0.000	0.000
245	A	358	PRO	0	0.003	-0.008	36.170	0.000	0.000	0.000	0.000	0.000	0.000
246	A	359	TRP	0	0.047	0.027	33.205	0.000	0.000	0.000	0.000	0.000	0.000
247	A	360	SER	0	0.005	-0.003	39.498	0.000	0.000	0.000	0.000	0.000	0.000
248	A	361	ARG	1	0.913	0.958	41.382	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	362	LYS	1	0.954	1.006	42.585	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	363	VAL	0	0.007	0.004	42.170	0.000	0.000	0.000	0.000	0.000	0.000
251	A	364	SER	0	-0.021	-0.004	37.346	0.001	0.001	0.000	0.000	0.000	0.000
252	A	365	PHE	0	-0.028	-0.023	35.282	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	366	ILE	0	-0.004	0.008	40.039	0.001	0.001	0.000	0.000	0.000	0.000
254	A	367	ILE	0	0.027	0.001	38.608	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	368	GLY	0	0.013	0.002	41.964	0.002	0.002	0.000	0.000	0.000	0.000
256	A	369	ARG	1	0.927	0.972	42.836	0.025	0.025	0.000	0.000	0.000	0.000
257	A	370	HIS	1	0.817	0.888	43.827	0.026	0.026	0.000	0.000	0.000	0.000
258	A	371	LYS	1	0.828	0.891	46.763	0.018	0.018	0.000	0.000	0.000	0.000
259	A	372	VAL	0	0.018	-0.005	47.381	0.001	0.001	0.000	0.000	0.000	0.000
260	A	373	ARG	1	0.833	0.902	50.319	0.021	0.021	0.000	0.000	0.000	0.000
261	A	374	THR	0	0.025	0.015	53.449	0.001	0.001	0.000	0.000	0.000	0.000
262	A	375	SER	0	0.033	0.002	52.955	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	376	PRO	0	-0.021	0.015	51.213	0.001	0.001	0.000	0.000	0.000	0.000
264	A	377	LEU	0	-0.003	-0.008	54.359	0.000	0.000	0.000	0.000	0.000	0.000
265	A	378	ASN	0	-0.031	-0.011	53.439	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	379	GLU	-1	-0.799	-0.877	52.223	-0.032	-0.032	0.000	0.000	0.000	0.000
267	A	380	ASP	-1	-0.737	-0.848	47.489	-0.041	-0.041	0.000	0.000	0.000	0.000
268	A	381	VAL	0	-0.045	-0.011	45.406	0.001	0.001	0.000	0.000	0.000	0.000
269	A	382	PHE	0	-0.002	-0.015	40.704	0.000	0.000	0.000	0.000	0.000	0.000
270	A	383	ALA	0	-0.002	0.029	45.471	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	384	THR	0	0.002	-0.006	47.339	0.000	0.000	0.000	0.000	0.000	0.000
272	A	385	ARG	1	0.829	0.920	48.338	0.031	0.031	0.000	0.000	0.000	0.000
273	A	386	ILE	0	0.010	0.010	49.177	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	387	LYS	1	0.863	0.922	46.437	0.034	0.034	0.000	0.000	0.000	0.000
275	A	388	LYS	1	0.847	0.937	50.260	0.018	0.018	0.000	0.000	0.000	0.000
276	A	389	ALA	0	0.025	0.004	47.872	0.000	0.000	0.000	0.000	0.000	0.000
277	A	390	ALA	0	0.042	0.012	49.493	0.000	0.000	0.000	0.000	0.000	0.000
278	A	391	SER	0	0.018	0.021	51.961	0.001	0.001	0.000	0.000	0.000	0.000
279	A	392	ASN	0	-0.025	-0.067	50.068	0.000	0.000	0.000	0.000	0.000	0.000
280	A	393	ASP	-1	-0.806	-0.888	49.576	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	394	LYS	1	0.875	0.958	51.774	0.014	0.014	0.000	0.000	0.000	0.000
282	A	395	ASP	-1	-0.702	-0.843	54.342	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	396	ILE	0	-0.038	-0.005	48.464	0.000	0.000	0.000	0.000	0.000	0.000
284	A	397	ALA	0	0.000	-0.001	50.128	0.000	0.000	0.000	0.000	0.000	0.000
285	A	398	GLU	-1	-0.925	-0.960	51.184	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	399	LEU	0	0.003	-0.003	52.365	0.001	0.001	0.000	0.000	0.000	0.000
287	A	400	GLN	0	0.026	0.021	46.040	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	401	GLU	-1	-0.801	-0.872	48.920	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	402	GLN	0	0.035	0.017	50.516	0.000	0.000	0.000	0.000	0.000	0.000
290	A	403	ILE	0	-0.021	-0.020	48.323	0.001	0.001	0.000	0.000	0.000	0.000
291	A	404	HIS	0	0.013	-0.002	43.293	0.000	0.000	0.000	0.000	0.000	0.000
292	A	405	LYS	1	0.814	0.881	47.876	0.003	0.003	0.000	0.000	0.000	0.000
293	A	406	LEU	0	-0.007	0.001	50.546	0.001	0.001	0.000	0.000	0.000	0.000
294	A	407	LEU	0	-0.012	0.004	45.766	0.000	0.000	0.000	0.000	0.000	0.000
295	A	408	LEU	0	-0.060	-0.026	45.930	0.001	0.001	0.000	0.000	0.000	0.000
296	A	409	GLN	0	-0.044	-0.030	47.927	0.002	0.002	0.000	0.000	0.000	0.000
297	A	410	PRO	0	-0.018	-0.015	47.345	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	411	VAL	0	-0.017	0.001	47.077	-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)