FMO DATABASE

FMODB ID: RY918

Calculation Name: 4J0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J0W

Chain ID: A

ChEMBL ID:

UniProt ID: O43818

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	332
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5178302.38787
FMO2-HF: Nuclear repulsion	5050245.453741
FMO2-HF: Total energy	-128056.934129
FMO2-MP2: Total energy	-128428.964806

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:133:GLY)

Summations of interaction energy for fragment #1(A:133: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.
-1.738	0.067000000000001	0.214	-0.783	-1.236	0.002

Interaction energy analysis for fragmet #1(A:133:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / 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	135	GLU	-1	-0.792	-0.898	3.878	-1.469	-0.244	-0.006	-0.537	-0.682	0.003
4	A	136	ALA	0	-0.075	-0.061	6.318	0.491	0.491	0.000	0.000	0.000	0.000
5	A	137	ALA	0	-0.061	-0.025	9.449	0.260	0.260	0.000	0.000	0.000	0.000
6	A	138	ASP	-1	-0.835	-0.913	6.836	-3.225	-3.225	0.000	0.000	0.000	0.000
7	A	139	ILE	0	-0.062	-0.029	8.122	0.329	0.329	0.000	0.000	0.000	0.000
8	A	140	ARG	1	0.891	0.941	11.133	0.844	0.844	0.000	0.000	0.000	0.000
9	A	141	VAL	0	-0.007	-0.014	14.790	0.094	0.094	0.000	0.000	0.000	0.000
10	A	142	LEU	0	0.008	0.032	16.703	0.058	0.058	0.000	0.000	0.000	0.000
11	A	143	ARG	1	0.880	0.918	19.948	0.324	0.324	0.000	0.000	0.000	0.000
12	A	144	GLY	0	0.017	-0.007	23.116	0.008	0.008	0.000	0.000	0.000	0.000
13	A	145	HIS	0	0.028	0.047	24.171	0.007	0.007	0.000	0.000	0.000	0.000
14	A	146	GLN	0	-0.033	-0.022	26.671	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	147	LEU	0	-0.057	-0.035	28.200	0.002	0.002	0.000	0.000	0.000	0.000
16	A	148	SER	0	-0.020	-0.049	24.575	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	149	ILE	0	0.002	0.016	21.254	0.017	0.017	0.000	0.000	0.000	0.000
18	A	150	THR	0	-0.088	-0.069	23.492	0.003	0.003	0.000	0.000	0.000	0.000
19	A	151	CYS	0	-0.047	-0.005	22.853	0.015	0.015	0.000	0.000	0.000	0.000
20	A	152	LEU	0	0.013	0.009	18.031	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	153	VAL	0	-0.024	-0.002	21.485	0.020	0.020	0.000	0.000	0.000	0.000
22	A	154	VAL	0	0.056	0.033	17.542	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	155	THR	0	-0.059	-0.053	21.005	0.020	0.020	0.000	0.000	0.000	0.000
24	A	156	PRO	0	0.026	0.005	22.109	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	157	ASP	-1	-0.777	-0.830	22.641	-0.145	-0.145	0.000	0.000	0.000	0.000
26	A	158	ASP	-1	-0.782	-0.883	18.138	-0.204	-0.204	0.000	0.000	0.000	0.000
27	A	159	SER	0	-0.047	-0.045	19.574	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	160	ALA	0	-0.007	-0.017	22.249	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	161	ILE	0	-0.012	0.006	17.876	0.003	0.003	0.000	0.000	0.000	0.000
30	A	162	PHE	0	0.014	0.001	22.328	0.007	0.007	0.000	0.000	0.000	0.000
31	A	163	SER	0	0.004	-0.022	22.504	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	164	ALA	0	0.054	0.022	24.408	0.008	0.008	0.000	0.000	0.000	0.000
33	A	165	ALA	0	0.045	0.030	25.560	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	166	LYS	1	0.791	0.879	27.427	0.108	0.108	0.000	0.000	0.000	0.000
35	A	167	ASP	-1	-0.771	-0.853	29.254	-0.138	-0.138	0.000	0.000	0.000	0.000
36	A	168	CYS	0	-0.132	-0.058	31.553	0.009	0.009	0.000	0.000	0.000	0.000
37	A	169	SER	0	-0.046	-0.029	30.391	0.002	0.002	0.000	0.000	0.000	0.000
38	A	170	ILE	0	0.015	-0.016	28.410	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	171	ILE	0	-0.054	-0.013	26.275	0.004	0.004	0.000	0.000	0.000	0.000
40	A	172	LYS	1	0.906	0.966	26.314	0.139	0.139	0.000	0.000	0.000	0.000
41	A	173	TRP	0	-0.035	-0.045	22.356	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	174	SER	0	0.014	0.000	23.193	0.007	0.007	0.000	0.000	0.000	0.000
43	A	175	VAL	0	0.026	0.016	16.885	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	176	GLU	-1	-0.697	-0.793	18.271	-0.348	-0.348	0.000	0.000	0.000	0.000
45	A	177	SER	0	-0.091	-0.071	19.489	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	178	GLY	0	0.005	-0.004	20.846	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	179	ARG	1	0.851	0.909	21.376	0.286	0.286	0.000	0.000	0.000	0.000
48	A	180	LYS	1	0.841	0.914	25.139	0.240	0.240	0.000	0.000	0.000	0.000
49	A	181	LEU	0	-0.005	-0.009	25.907	0.007	0.007	0.000	0.000	0.000	0.000
50	A	182	HIS	0	0.033	0.013	29.138	0.010	0.010	0.000	0.000	0.000	0.000
51	A	183	VAL	0	-0.023	-0.019	29.951	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	184	ILE	0	0.002	0.033	32.115	0.008	0.008	0.000	0.000	0.000	0.000
53	A	185	PRO	0	0.016	0.000	33.274	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	186	ARG	1	0.932	0.969	35.575	0.089	0.089	0.000	0.000	0.000	0.000
55	A	187	ALA	0	0.046	0.025	36.799	0.001	0.001	0.000	0.000	0.000	0.000
56	A	188	LYS	1	0.822	0.898	40.041	0.057	0.057	0.000	0.000	0.000	0.000
57	A	189	LYS	1	0.857	0.944	42.505	0.062	0.062	0.000	0.000	0.000	0.000
58	A	190	GLY	0	0.025	0.008	45.614	0.001	0.001	0.000	0.000	0.000	0.000
59	A	191	ALA	0	0.009	-0.003	49.178	0.002	0.002	0.000	0.000	0.000	0.000
60	A	192	GLU	-1	-0.878	-0.937	49.449	-0.056	-0.056	0.000	0.000	0.000	0.000
61	A	193	GLY	0	0.081	0.040	48.830	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	194	LYS	1	0.866	0.925	45.844	0.047	0.047	0.000	0.000	0.000	0.000
63	A	195	PRO	0	0.045	0.022	41.717	0.002	0.002	0.000	0.000	0.000	0.000
64	A	196	PRO	0	0.001	0.030	39.521	0.001	0.001	0.000	0.000	0.000	0.000
65	A	197	GLY	0	0.071	0.021	36.998	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	198	HIS	0	0.011	0.022	34.047	0.003	0.003	0.000	0.000	0.000	0.000
67	A	199	SER	0	-0.046	-0.030	36.896	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	200	SER	0	-0.037	-0.046	36.544	0.002	0.002	0.000	0.000	0.000	0.000
69	A	201	HIS	0	0.064	0.025	31.155	0.000	0.000	0.000	0.000	0.000	0.000
70	A	202	VAL	0	0.070	0.045	29.326	0.008	0.008	0.000	0.000	0.000	0.000
71	A	203	LEU	0	-0.061	-0.017	28.622	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	204	CYS	0	-0.035	0.014	27.129	0.002	0.002	0.000	0.000	0.000	0.000
73	A	205	MET	0	0.010	-0.003	25.723	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	206	ALA	0	-0.014	0.015	26.317	0.002	0.002	0.000	0.000	0.000	0.000
75	A	207	ILE	0	-0.009	-0.014	25.453	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	208	SER	0	-0.007	-0.004	28.013	0.005	0.005	0.000	0.000	0.000	0.000
77	A	209	SER	0	0.043	0.004	27.278	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	210	ASP	-1	-0.790	-0.855	27.827	-0.054	-0.054	0.000	0.000	0.000	0.000
79	A	211	GLY	0	-0.001	0.001	28.375	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	212	LYS	1	0.812	0.904	29.101	0.051	0.051	0.000	0.000	0.000	0.000
81	A	213	TYR	0	0.029	0.001	32.299	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	214	LEU	0	-0.030	0.003	28.334	0.000	0.000	0.000	0.000	0.000	0.000
83	A	215	ALA	0	0.023	0.005	30.707	0.006	0.006	0.000	0.000	0.000	0.000
84	A	216	SER	0	0.004	-0.019	30.477	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	217	GLY	0	0.064	0.033	31.447	0.005	0.005	0.000	0.000	0.000	0.000
86	A	218	ASP	-1	-0.756	-0.849	32.009	-0.061	-0.061	0.000	0.000	0.000	0.000
87	A	219	ARG	1	0.887	0.916	31.826	0.061	0.061	0.000	0.000	0.000	0.000
88	A	220	SER	0	-0.057	-0.037	36.548	0.003	0.003	0.000	0.000	0.000	0.000
89	A	221	LYS	1	0.848	0.945	38.210	0.034	0.034	0.000	0.000	0.000	0.000
90	A	222	LEU	0	-0.024	0.000	38.161	0.003	0.003	0.000	0.000	0.000	0.000
91	A	223	ILE	0	0.039	0.009	34.420	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	224	LEU	0	-0.074	-0.015	35.885	0.003	0.003	0.000	0.000	0.000	0.000
93	A	225	ILE	0	0.014	0.013	35.107	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	226	TRP	0	0.024	-0.027	33.530	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	227	GLU	-1	-0.790	-0.865	34.424	-0.067	-0.067	0.000	0.000	0.000	0.000
96	A	228	ALA	0	-0.012	-0.003	29.800	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	229	GLN	0	0.037	0.017	30.786	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	230	SER	0	0.035	0.002	32.278	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	231	CYS	0	-0.056	-0.021	31.965	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	232	GLN	0	-0.017	0.000	34.365	0.000	0.000	0.000	0.000	0.000	0.000
101	A	233	HIS	0	-0.043	-0.028	37.745	0.001	0.001	0.000	0.000	0.000	0.000
102	A	234	LEU	0	-0.020	-0.003	38.064	0.002	0.002	0.000	0.000	0.000	0.000
103	A	235	TYR	0	0.016	0.012	40.014	0.004	0.004	0.000	0.000	0.000	0.000
104	A	236	THR	0	-0.011	-0.021	39.781	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	237	PHE	0	0.048	0.047	38.415	0.003	0.003	0.000	0.000	0.000	0.000
106	A	238	THR	0	-0.024	-0.026	40.935	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	239	GLY	0	0.084	0.032	43.113	0.002	0.002	0.000	0.000	0.000	0.000
108	A	240	HIS	0	-0.034	-0.005	37.376	0.002	0.002	0.000	0.000	0.000	0.000
109	A	241	ARG	1	0.901	0.927	41.203	0.005	0.005	0.000	0.000	0.000	0.000
110	A	242	ASP	-1	-0.842	-0.918	39.266	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	243	ALA	0	-0.067	-0.043	34.921	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	244	VAL	0	-0.029	0.001	33.198	0.005	0.005	0.000	0.000	0.000	0.000
113	A	245	SER	0	-0.039	-0.052	30.726	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	246	GLY	0	0.013	-0.012	28.772	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	247	LEU	0	-0.038	-0.030	28.664	0.002	0.002	0.000	0.000	0.000	0.000
116	A	248	ALA	0	0.033	0.020	28.018	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	249	PHE	0	0.022	0.008	29.260	0.003	0.003	0.000	0.000	0.000	0.000
118	A	250	ARG	1	0.795	0.902	29.678	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	251	ARG	1	0.945	0.966	23.270	0.003	0.003	0.000	0.000	0.000	0.000
120	A	252	GLY	0	0.025	0.000	29.646	0.007	0.007	0.000	0.000	0.000	0.000
121	A	253	THR	0	-0.057	-0.023	32.130	0.000	0.000	0.000	0.000	0.000	0.000
122	A	254	HIS	0	-0.015	-0.036	33.474	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	255	GLN	0	0.051	0.040	35.894	0.000	0.000	0.000	0.000	0.000	0.000
124	A	256	LEU	0	-0.053	-0.024	32.675	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	257	TYR	0	0.031	0.002	32.191	0.004	0.004	0.000	0.000	0.000	0.000
126	A	258	SER	0	-0.003	-0.020	32.858	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	259	THR	0	0.003	-0.009	31.683	0.006	0.006	0.000	0.000	0.000	0.000
128	A	260	SER	0	0.016	-0.001	33.916	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	261	HIS	0	0.055	0.020	32.222	0.007	0.007	0.000	0.000	0.000	0.000
130	A	262	ASP	-1	-0.815	-0.864	36.641	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	263	ARG	1	0.867	0.942	37.652	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	264	SER	0	-0.080	-0.051	38.659	0.004	0.004	0.000	0.000	0.000	0.000
133	A	265	VAL	0	0.025	0.014	35.048	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	266	LYS	1	0.830	0.922	37.035	0.009	0.009	0.000	0.000	0.000	0.000
135	A	267	VAL	0	0.034	0.025	37.144	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	268	TRP	0	-0.010	-0.025	37.058	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	269	ASN	0	0.020	0.010	38.732	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	270	VAL	0	-0.004	-0.008	36.057	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	271	ALA	0	-0.033	-0.009	39.122	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	272	GLU	-1	-0.886	-0.941	40.902	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	273	ASN	0	-0.062	-0.029	41.504	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	274	SER	0	0.012	0.012	43.144	0.000	0.000	0.000	0.000	0.000	0.000
143	A	275	TYR	0	-0.050	-0.046	42.600	0.000	0.000	0.000	0.000	0.000	0.000
144	A	276	VAL	0	-0.012	0.003	42.281	0.001	0.001	0.000	0.000	0.000	0.000
145	A	277	GLU	-1	-0.842	-0.931	41.820	0.012	0.012	0.000	0.000	0.000	0.000
146	A	278	THR	0	-0.089	-0.057	41.635	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	279	LEU	0	0.064	0.069	39.113	0.002	0.002	0.000	0.000	0.000	0.000
148	A	280	PHE	0	0.025	-0.016	40.587	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	281	GLY	0	0.052	0.020	40.159	0.003	0.003	0.000	0.000	0.000	0.000
150	A	282	HIS	0	-0.032	0.013	32.870	0.002	0.002	0.000	0.000	0.000	0.000
151	A	283	GLN	0	0.020	0.000	37.792	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	284	ASP	-1	-0.844	-0.911	36.002	0.007	0.007	0.000	0.000	0.000	0.000
153	A	285	ALA	0	-0.036	-0.011	34.936	0.000	0.000	0.000	0.000	0.000	0.000
154	A	286	VAL	0	-0.003	0.022	31.354	0.003	0.003	0.000	0.000	0.000	0.000
155	A	287	ALA	0	-0.002	0.027	27.926	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	288	ALA	0	-0.023	-0.023	25.790	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	289	LEU	0	-0.028	-0.020	27.562	0.008	0.008	0.000	0.000	0.000	0.000
158	A	290	ASP	-1	-0.824	-0.895	23.724	0.011	0.011	0.000	0.000	0.000	0.000
159	A	291	ALA	0	-0.014	-0.027	26.792	0.007	0.007	0.000	0.000	0.000	0.000
160	A	292	LEU	0	0.008	0.003	24.072	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	293	SER	0	-0.043	-0.036	28.241	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	294	ARG	1	0.790	0.860	30.713	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	295	GLU	-1	-0.817	-0.872	33.635	0.008	0.008	0.000	0.000	0.000	0.000
164	A	296	CYS	0	-0.083	-0.057	33.084	0.005	0.005	0.000	0.000	0.000	0.000
165	A	297	CYS	0	-0.007	0.013	30.845	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	298	VAL	0	0.013	0.004	26.605	0.006	0.006	0.000	0.000	0.000	0.000
167	A	299	THR	0	0.003	-0.024	29.270	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	300	ALA	0	0.042	0.023	26.985	0.011	0.011	0.000	0.000	0.000	0.000
169	A	301	GLY	0	0.016	0.001	29.061	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	302	GLY	0	0.059	0.034	29.563	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	303	ARG	1	0.864	0.896	30.612	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	304	ASP	-1	-0.782	-0.836	33.302	0.042	0.042	0.000	0.000	0.000	0.000
173	A	305	GLY	0	0.032	0.035	31.827	0.003	0.003	0.000	0.000	0.000	0.000
174	A	306	THR	0	-0.099	-0.077	32.238	0.007	0.007	0.000	0.000	0.000	0.000
175	A	307	VAL	0	0.024	0.013	27.029	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	308	ARG	1	0.793	0.888	30.338	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	309	VAL	0	0.009	0.002	30.706	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	310	TRP	0	-0.015	-0.024	33.200	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	311	LYS	1	0.820	0.892	35.867	-0.052	-0.052	0.000	0.000	0.000	0.000
180	A	312	ILE	0	0.045	0.027	36.811	0.000	0.000	0.000	0.000	0.000	0.000
181	A	313	PRO	0	-0.015	0.003	39.405	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	314	GLU	-1	-0.834	-0.918	39.702	0.045	0.045	0.000	0.000	0.000	0.000
183	A	315	GLU	-1	-0.952	-0.963	43.301	0.022	0.022	0.000	0.000	0.000	0.000
184	A	316	SER	0	-0.015	0.003	40.844	0.002	0.002	0.000	0.000	0.000	0.000
185	A	317	GLN	0	-0.004	-0.015	37.657	0.000	0.000	0.000	0.000	0.000	0.000
186	A	318	LEU	0	-0.042	-0.006	34.376	0.003	0.003	0.000	0.000	0.000	0.000
187	A	319	VAL	0	0.002	-0.002	35.035	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	320	PHE	0	-0.058	-0.029	29.929	0.004	0.004	0.000	0.000	0.000	0.000
189	A	321	TYR	0	0.068	0.025	32.411	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	322	GLY	0	0.015	-0.028	28.886	0.009	0.009	0.000	0.000	0.000	0.000
191	A	323	HIS	0	-0.064	0.002	22.891	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	324	GLN	0	-0.037	-0.017	27.424	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	325	GLY	0	0.033	0.027	27.955	0.001	0.001	0.000	0.000	0.000	0.000
194	A	326	SER	0	-0.067	-0.060	28.472	0.000	0.000	0.000	0.000	0.000	0.000
195	A	327	ILE	0	-0.014	-0.006	25.777	0.003	0.003	0.000	0.000	0.000	0.000
196	A	328	ASP	-1	-0.835	-0.923	24.543	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	329	CYS	0	-0.131	-0.028	21.147	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	330	ILE	0	0.005	-0.014	22.515	0.021	0.021	0.000	0.000	0.000	0.000
199	A	331	HIS	0	-0.010	0.007	19.149	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	332	LEU	0	-0.024	-0.010	21.464	0.030	0.030	0.000	0.000	0.000	0.000
201	A	333	ILE	0	-0.001	0.010	18.411	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	334	ASN	0	0.061	0.026	20.650	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	335	GLU	-1	-0.712	-0.840	23.641	0.049	0.049	0.000	0.000	0.000	0.000
204	A	336	GLU	-1	-0.852	-0.888	26.692	0.090	0.090	0.000	0.000	0.000	0.000
205	A	337	HIS	1	0.836	0.911	23.471	-0.157	-0.157	0.000	0.000	0.000	0.000
206	A	338	MET	0	0.016	0.033	22.377	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	339	VAL	0	0.039	0.021	17.373	0.020	0.020	0.000	0.000	0.000	0.000
208	A	340	SER	0	-0.005	-0.007	20.668	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	341	GLY	0	0.033	-0.009	20.647	0.030	0.030	0.000	0.000	0.000	0.000
210	A	342	ALA	0	-0.005	0.007	21.426	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	343	ASP	-1	-0.863	-0.949	23.104	0.044	0.044	0.000	0.000	0.000	0.000
212	A	344	ASP	-1	-0.750	-0.837	24.709	0.116	0.116	0.000	0.000	0.000	0.000
213	A	345	GLY	0	-0.013	-0.013	21.398	0.011	0.011	0.000	0.000	0.000	0.000
214	A	346	SER	0	-0.075	-0.066	20.025	0.030	0.030	0.000	0.000	0.000	0.000
215	A	347	VAL	0	-0.006	-0.016	16.721	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	348	ALA	0	-0.030	-0.010	19.782	0.026	0.026	0.000	0.000	0.000	0.000
217	A	349	LEU	0	0.035	0.027	18.405	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	350	TRP	0	0.007	-0.030	22.192	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	351	GLY	0	0.063	0.000	25.083	0.011	0.011	0.000	0.000	0.000	0.000
220	A	352	LEU	0	-0.005	0.000	27.798	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	353	SER	0	0.006	0.016	31.110	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	354	LYS	1	0.802	0.906	28.714	-0.164	-0.164	0.000	0.000	0.000	0.000
223	A	355	LYS	1	0.970	0.991	31.087	-0.072	-0.072	0.000	0.000	0.000	0.000
224	A	356	ARG	1	0.976	0.984	30.994	-0.125	-0.125	0.000	0.000	0.000	0.000
225	A	357	PRO	0	0.039	0.042	25.335	0.003	0.003	0.000	0.000	0.000	0.000
226	A	358	LEU	0	-0.101	-0.060	24.234	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	359	ALA	0	0.072	0.053	21.101	0.013	0.013	0.000	0.000	0.000	0.000
228	A	360	LEU	0	-0.036	-0.030	22.439	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	361	GLN	0	-0.001	0.025	16.585	0.018	0.018	0.000	0.000	0.000	0.000
230	A	362	ARG	1	0.992	0.973	19.959	-0.204	-0.204	0.000	0.000	0.000	0.000
231	A	363	GLU	-1	-0.854	-0.936	19.676	0.208	0.208	0.000	0.000	0.000	0.000
232	A	364	ALA	0	0.012	0.034	15.892	0.017	0.017	0.000	0.000	0.000	0.000
233	A	365	HIS	0	-0.004	0.010	12.722	0.084	0.084	0.000	0.000	0.000	0.000
234	A	366	GLY	0	-0.018	-0.002	15.873	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	367	LEU	0	0.041	0.015	18.152	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	368	ARG	1	0.923	0.943	21.290	0.016	0.016	0.000	0.000	0.000	0.000
237	A	369	GLY	0	-0.009	0.002	23.780	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	370	GLU	-1	-0.932	-0.958	27.530	0.023	0.023	0.000	0.000	0.000	0.000
239	A	371	PRO	0	0.002	-0.015	29.640	0.003	0.003	0.000	0.000	0.000	0.000
240	A	372	GLY	0	-0.022	0.003	29.980	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	373	LEU	0	-0.057	-0.030	30.611	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	374	GLU	-1	-0.892	-0.933	25.411	0.078	0.078	0.000	0.000	0.000	0.000
243	A	375	GLN	0	0.008	0.000	25.699	0.000	0.000	0.000	0.000	0.000	0.000
244	A	376	PRO	0	0.019	0.008	22.526	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	377	PHE	0	-0.093	-0.044	18.812	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	378	TRP	0	0.037	0.022	20.017	0.009	0.009	0.000	0.000	0.000	0.000
247	A	379	ILE	0	-0.064	0.001	17.370	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	380	SER	0	-0.040	-0.036	18.990	0.001	0.001	0.000	0.000	0.000	0.000
249	A	381	SER	0	-0.078	-0.067	17.456	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	382	VAL	0	0.046	0.012	16.214	0.020	0.020	0.000	0.000	0.000	0.000
251	A	383	ALA	0	-0.034	-0.021	14.681	-0.038	-0.038	0.000	0.000	0.000	0.000
252	A	384	ALA	0	0.009	-0.001	15.263	0.063	0.063	0.000	0.000	0.000	0.000
253	A	385	LEU	0	0.029	0.048	12.459	-0.059	-0.059	0.000	0.000	0.000	0.000
254	A	386	LEU	0	-0.005	-0.007	15.601	0.041	0.041	0.000	0.000	0.000	0.000
255	A	387	ASN	0	-0.064	-0.051	18.883	0.001	0.001	0.000	0.000	0.000	0.000
256	A	388	THR	0	-0.015	0.001	15.131	0.032	0.032	0.000	0.000	0.000	0.000
257	A	389	ASP	-1	-0.832	-0.912	14.337	0.558	0.558	0.000	0.000	0.000	0.000
258	A	390	LEU	0	0.027	0.039	8.975	0.047	0.047	0.000	0.000	0.000	0.000
259	A	391	VAL	0	-0.020	-0.023	12.356	-0.141	-0.141	0.000	0.000	0.000	0.000
260	A	392	ALA	0	0.005	0.002	11.004	0.106	0.106	0.000	0.000	0.000	0.000
261	A	393	THR	0	-0.036	-0.027	11.817	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	394	GLY	0	0.063	0.012	12.580	-0.040	-0.040	0.000	0.000	0.000	0.000
263	A	395	SER	0	0.024	-0.009	15.097	0.024	0.024	0.000	0.000	0.000	0.000
264	A	396	HIS	1	0.821	0.926	17.450	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	397	SER	0	0.033	0.006	13.730	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	398	SER	0	-0.100	-0.046	14.618	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	399	CYS	0	0.006	0.015	9.545	-0.083	-0.083	0.000	0.000	0.000	0.000
268	A	400	VAL	0	-0.001	0.007	9.073	0.086	0.086	0.000	0.000	0.000	0.000
269	A	401	ARG	1	0.794	0.863	8.310	-0.414	-0.414	0.000	0.000	0.000	0.000
270	A	402	LEU	0	0.023	0.008	5.173	-0.220	-0.220	0.000	0.000	0.000	0.000
271	A	403	TRP	0	0.010	-0.022	8.409	0.323	0.323	0.000	0.000	0.000	0.000
272	A	404	GLN	0	-0.009	-0.008	10.933	0.084	0.084	0.000	0.000	0.000	0.000
273	A	405	CYS	0	-0.102	-0.052	13.096	-0.066	-0.066	0.000	0.000	0.000	0.000
274	A	406	GLY	0	0.072	0.040	16.875	0.012	0.012	0.000	0.000	0.000	0.000
275	A	407	GLU	-1	-0.788	-0.874	18.753	0.228	0.228	0.000	0.000	0.000	0.000
276	A	408	GLY	0	0.014	-0.004	21.942	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	409	PHE	0	-0.043	-0.036	19.765	-0.032	-0.032	0.000	0.000	0.000	0.000
278	A	410	ARG	1	0.766	0.853	22.084	-0.287	-0.287	0.000	0.000	0.000	0.000
279	A	411	GLN	0	-0.066	-0.047	17.928	-0.069	-0.069	0.000	0.000	0.000	0.000
280	A	412	LEU	0	-0.015	-0.016	15.627	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	413	ASP	-1	-0.835	-0.880	13.692	0.654	0.654	0.000	0.000	0.000	0.000
282	A	414	LEU	0	-0.015	-0.016	9.158	0.048	0.048	0.000	0.000	0.000	0.000
283	A	415	LEU	0	-0.025	-0.011	6.483	0.066	0.066	0.000	0.000	0.000	0.000
284	A	416	CYS	0	-0.019	-0.015	3.537	0.242	0.648	0.221	-0.218	-0.409	-0.001
285	A	417	ASP	-1	-0.774	-0.838	5.372	-0.145	-0.181	-0.001	-0.004	0.041	0.000
286	A	418	ILE	0	0.025	0.010	3.975	-0.211	-0.001	0.000	-0.024	-0.186	0.000
287	A	419	PRO	0	-0.009	0.015	6.281	0.341	0.341	0.000	0.000	0.000	0.000
288	A	420	LEU	0	-0.010	-0.032	9.473	-0.110	-0.110	0.000	0.000	0.000	0.000
289	A	421	VAL	0	-0.004	-0.003	12.327	0.119	0.119	0.000	0.000	0.000	0.000
290	A	422	GLY	0	0.007	-0.035	15.940	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	423	PHE	0	-0.048	-0.019	17.725	0.023	0.023	0.000	0.000	0.000	0.000
292	A	424	ILE	0	0.067	0.039	13.939	-0.021	-0.021	0.000	0.000	0.000	0.000
293	A	425	ASN	0	-0.028	-0.013	17.140	0.060	0.060	0.000	0.000	0.000	0.000
294	A	426	SER	0	0.002	-0.008	18.409	0.034	0.034	0.000	0.000	0.000	0.000
295	A	427	LEU	0	0.004	0.023	12.638	-0.053	-0.053	0.000	0.000	0.000	0.000
296	A	428	LYS	1	0.894	0.939	15.583	0.141	0.141	0.000	0.000	0.000	0.000
297	A	429	PHE	0	0.054	0.029	10.288	-0.076	-0.076	0.000	0.000	0.000	0.000
298	A	430	SER	0	-0.039	-0.003	14.110	0.014	0.014	0.000	0.000	0.000	0.000
299	A	431	SER	0	-0.079	-0.076	15.995	0.050	0.050	0.000	0.000	0.000	0.000
300	A	432	SER	0	-0.064	-0.058	15.057	0.034	0.034	0.000	0.000	0.000	0.000
301	A	433	GLY	0	0.009	0.004	12.986	0.047	0.047	0.000	0.000	0.000	0.000
302	A	434	ASP	-1	-0.859	-0.882	10.742	-0.340	-0.340	0.000	0.000	0.000	0.000
303	A	435	PHE	0	-0.054	-0.034	9.831	-0.242	-0.242	0.000	0.000	0.000	0.000
304	A	436	LEU	0	-0.001	0.012	9.259	0.176	0.176	0.000	0.000	0.000	0.000
305	A	437	VAL	0	-0.008	-0.003	11.998	-0.124	-0.124	0.000	0.000	0.000	0.000
306	A	438	ALA	0	0.046	0.019	12.832	0.082	0.082	0.000	0.000	0.000	0.000
307	A	439	GLY	0	-0.020	-0.020	14.881	-0.028	-0.028	0.000	0.000	0.000	0.000
308	A	440	VAL	0	-0.008	0.000	15.755	0.036	0.036	0.000	0.000	0.000	0.000
309	A	441	GLY	0	0.029	-0.002	18.831	0.005	0.005	0.000	0.000	0.000	0.000
310	A	442	GLN	0	-0.008	0.004	21.243	0.016	0.016	0.000	0.000	0.000	0.000
311	A	443	GLU	-1	-0.803	-0.861	23.665	-0.092	-0.092	0.000	0.000	0.000	0.000
312	A	444	HIS	0	0.094	0.060	23.649	-0.024	-0.024	0.000	0.000	0.000	0.000
313	A	445	ARG	1	0.883	0.946	23.464	0.048	0.048	0.000	0.000	0.000	0.000
314	A	446	LEU	0	0.017	0.010	25.790	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	447	GLY	0	-0.002	0.000	28.683	0.005	0.005	0.000	0.000	0.000	0.000
316	A	448	ARG	1	0.926	0.955	29.183	0.054	0.054	0.000	0.000	0.000	0.000
317	A	449	TRP	0	0.013	0.023	28.584	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	450	TRP	0	0.062	0.033	26.056	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	451	ARG	1	0.864	0.919	26.212	0.121	0.121	0.000	0.000	0.000	0.000
320	A	452	ILE	0	0.014	0.025	20.293	0.005	0.005	0.000	0.000	0.000	0.000
321	A	453	LYS	1	0.931	0.971	23.627	0.112	0.112	0.000	0.000	0.000	0.000
322	A	454	GLU	-1	-0.818	-0.931	20.677	-0.170	-0.170	0.000	0.000	0.000	0.000
323	A	455	ALA	0	0.041	0.052	19.509	-0.032	-0.032	0.000	0.000	0.000	0.000
324	A	456	ARG	1	0.836	0.907	19.641	0.291	0.291	0.000	0.000	0.000	0.000
325	A	457	ASN	0	0.024	0.021	20.145	-0.021	-0.021	0.000	0.000	0.000	0.000
326	A	458	SER	0	-0.029	-0.017	18.438	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	459	VAL	0	0.031	0.024	18.473	0.026	0.026	0.000	0.000	0.000	0.000
328	A	460	CYS	0	-0.028	0.011	13.314	-0.023	-0.023	0.000	0.000	0.000	0.000
329	A	461	ILE	0	0.021	0.006	12.993	0.031	0.031	0.000	0.000	0.000	0.000
330	A	462	ILE	0	0.014	0.013	7.340	-0.090	-0.090	0.000	0.000	0.000	0.000
331	A	463	PRO	0	-0.006	0.006	7.797	0.273	0.273	0.000	0.000	0.000	0.000
332	A	464	LEU	0	-0.031	-0.021	5.467	-0.636	-0.636	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:133:GLY)