FMO DATABASE

FMODB ID: 2J13R

Calculation Name: 3JYM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JYM

Chain ID: A

ChEMBL ID:

UniProt ID: Q43207

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:

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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3773996.811237
FMO2-HF: Nuclear repulsion	3658470.818281
FMO2-HF: Total energy	-115525.992957
FMO2-MP2: Total energy	-115867.806239

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:33:GLY)

Summations of interaction energy for fragment #1(A:33: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.
-5.506	-3.533	6.775	-4.834	-3.915	-0.014

Interaction energy analysis for fragmet #1(A:33:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.024

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	35	GLU	-1	-0.874	-0.927	3.864	-1.298	0.245	-0.010	-0.868	-0.665	0.002
4	A	36	ASN	0	-0.037	-0.027	7.355	0.302	0.302	0.000	0.000	0.000	0.000
5	A	37	GLU	-1	-0.920	-0.937	10.645	-0.492	-0.492	0.000	0.000	0.000	0.000
6	A	54	TRP	0	-0.037	-0.042	22.902	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	55	ASP	-1	-0.834	-0.910	21.953	-0.359	-0.359	0.000	0.000	0.000	0.000
8	A	56	THR	0	-0.035	-0.044	17.107	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	57	PRO	0	-0.018	0.005	16.935	0.035	0.035	0.000	0.000	0.000	0.000
10	A	58	GLU	-1	-0.831	-0.908	17.555	-0.379	-0.379	0.000	0.000	0.000	0.000
11	A	59	VAL	0	-0.029	-0.038	15.934	0.004	0.004	0.000	0.000	0.000	0.000
12	A	60	GLY	0	0.008	0.007	18.186	0.034	0.034	0.000	0.000	0.000	0.000
13	A	61	ASP	-1	-0.745	-0.822	19.844	-0.237	-0.237	0.000	0.000	0.000	0.000
14	A	62	GLU	-1	-0.875	-0.932	19.630	-0.111	-0.111	0.000	0.000	0.000	0.000
15	A	63	VAL	0	0.027	0.029	15.914	0.004	0.004	0.000	0.000	0.000	0.000
16	A	64	GLU	-1	-0.855	-0.900	19.345	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	65	VAL	0	0.018	0.007	14.966	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	66	HIS	0	0.027	0.034	18.150	0.053	0.053	0.000	0.000	0.000	0.000
19	A	67	TYR	0	-0.016	-0.016	13.811	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	68	THR	0	-0.040	-0.006	13.205	0.033	0.033	0.000	0.000	0.000	0.000
21	A	87	PHE	0	-0.010	-0.013	19.052	0.006	0.006	0.000	0.000	0.000	0.000
22	A	88	LYS	1	0.863	0.887	19.095	0.133	0.133	0.000	0.000	0.000	0.000
23	A	89	PHE	0	-0.091	-0.020	13.749	0.040	0.040	0.000	0.000	0.000	0.000
24	A	90	LYS	1	0.899	0.956	19.090	0.052	0.052	0.000	0.000	0.000	0.000
25	A	91	LEU	0	0.008	0.010	13.441	0.034	0.034	0.000	0.000	0.000	0.000
26	A	92	GLY	0	0.004	-0.007	13.820	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	93	GLN	0	-0.078	-0.043	14.876	0.016	0.016	0.000	0.000	0.000	0.000
28	A	94	GLY	0	0.004	0.006	15.168	0.037	0.037	0.000	0.000	0.000	0.000
29	A	95	GLN	0	-0.009	-0.009	16.216	0.031	0.031	0.000	0.000	0.000	0.000
30	A	96	VAL	0	0.038	0.039	12.167	0.023	0.023	0.000	0.000	0.000	0.000
31	A	97	ILE	0	0.026	0.010	9.906	0.012	0.012	0.000	0.000	0.000	0.000
32	A	98	LYS	1	0.913	0.950	9.604	0.108	0.108	0.000	0.000	0.000	0.000
33	A	99	GLY	0	-0.034	-0.013	6.489	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	100	TRP	0	0.077	0.019	6.128	-0.580	-0.580	0.000	0.000	0.000	0.000
35	A	101	ASP	-1	-0.772	-0.887	6.946	-0.546	-0.546	0.000	0.000	0.000	0.000
36	A	102	GLN	0	-0.041	-0.021	6.405	0.117	0.117	0.000	0.000	0.000	0.000
37	A	103	GLY	0	0.017	0.019	8.096	-0.294	-0.294	0.000	0.000	0.000	0.000
38	A	104	ILE	0	0.040	0.014	8.866	0.127	0.127	0.000	0.000	0.000	0.000
39	A	105	LYS	1	0.833	0.919	10.210	1.557	1.557	0.000	0.000	0.000	0.000
40	A	106	THR	0	-0.049	-0.034	10.723	0.048	0.048	0.000	0.000	0.000	0.000
41	A	107	MET	0	-0.018	0.032	12.817	0.038	0.038	0.000	0.000	0.000	0.000
42	A	108	LYS	1	0.902	0.956	15.369	0.495	0.495	0.000	0.000	0.000	0.000
43	A	109	LYS	1	0.845	0.913	18.989	0.226	0.226	0.000	0.000	0.000	0.000
44	A	110	GLY	0	-0.057	-0.045	20.545	0.043	0.043	0.000	0.000	0.000	0.000
45	A	111	GLU	-1	-0.864	-0.917	16.651	-0.562	-0.562	0.000	0.000	0.000	0.000
46	A	112	ASN	0	-0.019	-0.031	15.628	0.043	0.043	0.000	0.000	0.000	0.000
47	A	113	ALA	0	0.011	0.008	11.154	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	114	LEU	0	0.013	0.010	9.529	0.127	0.127	0.000	0.000	0.000	0.000
49	A	115	PHE	0	0.006	0.010	5.974	-0.266	-0.266	0.000	0.000	0.000	0.000
50	A	116	THR	0	-0.019	-0.012	4.429	0.862	0.950	-0.001	-0.040	-0.047	0.000
51	A	117	ILE	0	-0.007	-0.014	2.291	-0.949	-0.971	5.076	-3.311	-1.743	-0.022
52	A	118	PRO	0	-0.005	0.010	2.412	-3.447	-3.083	1.710	-0.615	-1.460	0.006
53	A	138	LEU	0	-0.001	-0.006	7.250	-0.138	-0.138	0.000	0.000	0.000	0.000
54	A	139	GLN	0	-0.057	-0.042	6.756	0.143	0.143	0.000	0.000	0.000	0.000
55	A	140	PHE	0	-0.032	-0.022	7.670	0.095	0.095	0.000	0.000	0.000	0.000
56	A	141	ASP	-1	-0.836	-0.896	10.061	-0.395	-0.395	0.000	0.000	0.000	0.000
57	A	142	VAL	0	-0.038	-0.030	11.274	0.081	0.081	0.000	0.000	0.000	0.000
58	A	143	GLU	-1	-0.835	-0.910	13.901	-0.244	-0.244	0.000	0.000	0.000	0.000
59	A	144	LEU	0	-0.040	-0.027	16.287	0.039	0.039	0.000	0.000	0.000	0.000
60	A	145	LEU	0	-0.014	0.012	17.939	0.010	0.010	0.000	0.000	0.000	0.000
61	A	146	SER	0	-0.091	-0.076	21.181	0.004	0.004	0.000	0.000	0.000	0.000
62	A	147	TRP	0	0.080	0.025	20.422	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	148	THR	0	-0.035	0.004	22.673	0.019	0.019	0.000	0.000	0.000	0.000
64	A	149	SER	0	0.002	-0.020	23.427	0.002	0.002	0.000	0.000	0.000	0.000
65	A	150	VAL	0	-0.045	-0.020	24.332	0.025	0.025	0.000	0.000	0.000	0.000
66	A	151	ARG	1	0.777	0.846	23.015	0.244	0.244	0.000	0.000	0.000	0.000
67	A	152	ASP	-1	-0.684	-0.839	27.045	-0.098	-0.098	0.000	0.000	0.000	0.000
68	A	153	ILE	0	-0.042	-0.013	28.936	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	154	ALA	0	-0.100	-0.039	31.933	0.005	0.005	0.000	0.000	0.000	0.000
70	A	155	LYS	1	0.849	0.922	29.441	0.120	0.120	0.000	0.000	0.000	0.000
71	A	156	ASP	-1	-0.806	-0.898	30.456	-0.066	-0.066	0.000	0.000	0.000	0.000
72	A	157	GLY	0	-0.026	-0.005	29.760	0.009	0.009	0.000	0.000	0.000	0.000
73	A	158	GLY	0	-0.025	-0.011	30.562	0.005	0.005	0.000	0.000	0.000	0.000
74	A	159	ILE	0	-0.011	-0.020	32.852	0.006	0.006	0.000	0.000	0.000	0.000
75	A	160	PHE	0	0.010	0.019	26.040	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	161	LYS	1	0.819	0.902	30.513	0.144	0.144	0.000	0.000	0.000	0.000
77	A	162	LYS	1	0.842	0.916	26.968	0.088	0.088	0.000	0.000	0.000	0.000
78	A	163	ILE	0	0.012	-0.004	28.807	0.012	0.012	0.000	0.000	0.000	0.000
79	A	164	LEU	0	-0.036	-0.027	29.112	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	165	LYS	1	0.809	0.888	31.512	0.116	0.116	0.000	0.000	0.000	0.000
81	A	166	GLU	-1	-0.844	-0.911	28.480	-0.192	-0.192	0.000	0.000	0.000	0.000
82	A	167	GLY	0	-0.006	-0.010	32.591	0.009	0.009	0.000	0.000	0.000	0.000
83	A	168	ASP	-1	-0.825	-0.898	35.128	-0.114	-0.114	0.000	0.000	0.000	0.000
84	A	169	LYS	1	0.794	0.891	36.567	0.118	0.118	0.000	0.000	0.000	0.000
85	A	170	TRP	0	0.063	0.019	31.952	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	171	GLU	-1	-0.865	-0.931	36.687	-0.124	-0.124	0.000	0.000	0.000	0.000
87	A	172	ASN	0	0.000	0.011	35.493	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	173	PRO	0	-0.007	0.021	39.626	0.002	0.002	0.000	0.000	0.000	0.000
89	A	174	LYS	1	0.941	0.945	41.715	0.092	0.092	0.000	0.000	0.000	0.000
90	A	175	ASP	-1	-0.812	-0.907	44.064	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	176	PRO	0	0.003	-0.008	46.312	0.003	0.003	0.000	0.000	0.000	0.000
92	A	177	ASP	-1	-0.780	-0.869	45.874	-0.079	-0.079	0.000	0.000	0.000	0.000
93	A	178	GLU	-1	-0.763	-0.858	48.611	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	179	VAL	0	-0.008	-0.006	44.423	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	180	PHE	0	-0.011	0.004	46.668	0.004	0.004	0.000	0.000	0.000	0.000
96	A	181	VAL	0	-0.028	-0.029	43.744	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	182	LYS	1	0.866	0.939	43.668	0.063	0.063	0.000	0.000	0.000	0.000
98	A	183	TYR	0	-0.018	-0.049	42.338	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	184	GLU	-1	-0.836	-0.911	41.881	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	185	ALA	0	-0.006	0.012	41.206	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	186	ARG	1	0.816	0.872	37.520	0.050	0.050	0.000	0.000	0.000	0.000
102	A	187	LEU	0	0.041	0.020	40.790	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	188	GLU	-1	-0.812	-0.881	35.296	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	189	ASP	-1	-0.874	-0.905	37.514	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	190	GLY	0	0.002	0.002	40.127	0.001	0.001	0.000	0.000	0.000	0.000
106	A	191	THR	0	-0.056	-0.054	40.805	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	192	VAL	0	-0.009	-0.005	44.277	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	193	VAL	0	-0.015	0.002	44.677	0.002	0.002	0.000	0.000	0.000	0.000
109	A	194	SER	0	0.026	0.013	46.321	0.001	0.001	0.000	0.000	0.000	0.000
110	A	195	LYS	1	0.861	0.947	45.384	0.040	0.040	0.000	0.000	0.000	0.000
111	A	196	SER	0	0.026	0.019	46.767	0.002	0.002	0.000	0.000	0.000	0.000
112	A	197	GLU	-1	-0.843	-0.935	46.704	-0.046	-0.046	0.000	0.000	0.000	0.000
113	A	198	GLY	0	-0.020	-0.021	48.438	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	199	VAL	0	-0.052	0.001	48.574	0.003	0.003	0.000	0.000	0.000	0.000
115	A	200	GLU	-1	-0.802	-0.895	49.079	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	201	PHE	0	-0.022	-0.015	44.611	0.002	0.002	0.000	0.000	0.000	0.000
117	A	202	THR	0	0.039	0.007	49.388	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	203	VAL	0	-0.065	-0.032	43.748	0.001	0.001	0.000	0.000	0.000	0.000
119	A	204	LYS	1	0.855	0.917	46.468	0.061	0.061	0.000	0.000	0.000	0.000
120	A	205	ASP	-1	-0.864	-0.898	48.224	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	206	GLY	0	-0.044	-0.011	46.930	0.002	0.002	0.000	0.000	0.000	0.000
122	A	207	HIS	0	0.042	0.012	46.721	0.003	0.003	0.000	0.000	0.000	0.000
123	A	208	LEU	0	-0.028	0.005	44.294	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	209	CYS	0	-0.051	-0.023	42.138	0.003	0.003	0.000	0.000	0.000	0.000
125	A	210	PRO	0	0.039	0.016	42.187	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	211	ALA	0	0.003	-0.003	38.626	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	212	LEU	0	0.020	0.016	39.409	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	213	ALA	0	0.020	0.017	41.435	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	214	LYS	1	0.886	0.946	36.612	0.076	0.076	0.000	0.000	0.000	0.000
130	A	215	ALA	0	0.028	0.017	36.715	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	216	VAL	0	0.052	0.025	37.406	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	217	LYS	1	0.834	0.921	39.000	0.076	0.076	0.000	0.000	0.000	0.000
133	A	218	THR	0	-0.081	-0.052	33.730	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	219	MET	0	-0.102	-0.034	34.502	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	220	LYS	1	0.871	0.941	33.510	0.150	0.150	0.000	0.000	0.000	0.000
136	A	221	LYS	1	0.867	0.920	37.392	0.101	0.101	0.000	0.000	0.000	0.000
137	A	222	GLY	0	-0.005	-0.001	39.026	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	223	GLU	-1	-0.754	-0.851	33.770	-0.138	-0.138	0.000	0.000	0.000	0.000
139	A	224	LYS	1	0.796	0.882	35.399	0.086	0.086	0.000	0.000	0.000	0.000
140	A	225	VAL	0	0.007	0.001	33.315	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	226	LEU	0	0.024	0.024	31.744	0.009	0.009	0.000	0.000	0.000	0.000
142	A	227	LEU	0	-0.031	-0.011	32.820	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	228	ALA	0	0.025	0.018	31.606	0.008	0.008	0.000	0.000	0.000	0.000
144	A	229	VAL	0	-0.023	-0.015	33.561	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	230	LYS	1	0.842	0.900	33.209	0.041	0.041	0.000	0.000	0.000	0.000
146	A	231	PRO	0	0.057	0.019	37.035	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	232	GLN	0	-0.034	-0.018	36.341	0.002	0.002	0.000	0.000	0.000	0.000
148	A	233	TYR	0	-0.067	-0.058	35.970	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	234	GLY	0	0.053	0.027	40.868	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	235	PHE	0	0.025	-0.014	42.693	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	236	GLY	0	-0.010	0.007	43.879	0.002	0.002	0.000	0.000	0.000	0.000
152	A	237	GLU	-1	-0.906	-0.958	44.902	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	238	MET	0	-0.009	-0.011	47.111	0.002	0.002	0.000	0.000	0.000	0.000
154	A	239	GLY	0	-0.005	0.020	47.469	0.002	0.002	0.000	0.000	0.000	0.000
155	A	240	ARG	1	0.806	0.867	48.495	0.028	0.028	0.000	0.000	0.000	0.000
156	A	241	PRO	0	0.012	0.014	50.845	0.001	0.001	0.000	0.000	0.000	0.000
157	A	242	ALA	0	-0.006	-0.005	53.150	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	243	ALA	0	-0.037	-0.033	54.339	0.001	0.001	0.000	0.000	0.000	0.000
159	A	244	GLY	0	0.045	0.026	56.178	0.001	0.001	0.000	0.000	0.000	0.000
160	A	245	GLU	-1	-0.981	-0.974	53.187	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	246	GLY	0	-0.044	-0.014	51.371	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	247	GLY	0	0.053	0.014	50.038	0.002	0.002	0.000	0.000	0.000	0.000
163	A	248	ALA	0	-0.023	-0.014	50.334	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	249	VAL	0	0.001	0.001	44.909	0.000	0.000	0.000	0.000	0.000	0.000
165	A	250	PRO	0	0.014	0.002	45.646	0.000	0.000	0.000	0.000	0.000	0.000
166	A	251	PRO	0	0.011	0.007	46.051	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	252	ASN	0	-0.042	-0.029	42.528	0.000	0.000	0.000	0.000	0.000	0.000
168	A	253	ALA	0	0.002	0.019	41.648	0.001	0.001	0.000	0.000	0.000	0.000
169	A	254	SER	0	-0.050	-0.058	37.161	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	255	LEU	0	-0.051	-0.022	38.348	0.002	0.002	0.000	0.000	0.000	0.000
171	A	256	VAL	0	0.007	0.003	35.023	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	257	ILE	0	-0.020	-0.015	37.095	0.004	0.004	0.000	0.000	0.000	0.000
173	A	258	ASP	-1	-0.803	-0.858	37.039	-0.067	-0.067	0.000	0.000	0.000	0.000
174	A	259	LEU	0	-0.011	-0.024	37.848	0.005	0.005	0.000	0.000	0.000	0.000
175	A	260	GLU	-1	-0.831	-0.914	38.189	-0.081	-0.081	0.000	0.000	0.000	0.000
176	A	261	LEU	0	0.013	0.021	39.969	0.006	0.006	0.000	0.000	0.000	0.000
177	A	262	VAL	0	-0.015	0.001	41.693	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	263	SER	0	0.007	-0.020	44.019	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	264	TRP	0	0.009	-0.004	40.862	0.000	0.000	0.000	0.000	0.000	0.000
180	A	265	LYS	1	0.804	0.901	47.381	0.057	0.057	0.000	0.000	0.000	0.000
181	A	266	THR	0	-0.002	-0.004	48.051	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	267	VAL	0	-0.015	-0.004	49.630	0.003	0.003	0.000	0.000	0.000	0.000
183	A	268	THR	0	-0.091	-0.057	50.453	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	269	GLU	-1	-0.843	-0.912	51.796	-0.061	-0.061	0.000	0.000	0.000	0.000
185	A	270	ILE	0	0.018	0.006	54.456	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	271	GLY	0	0.041	0.018	57.100	0.002	0.002	0.000	0.000	0.000	0.000
187	A	272	ASP	-1	-0.940	-0.967	57.443	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	273	ASP	-1	-0.743	-0.855	57.474	-0.045	-0.045	0.000	0.000	0.000	0.000
189	A	274	LYS	1	0.766	0.895	51.839	0.063	0.063	0.000	0.000	0.000	0.000
190	A	275	LYS	1	0.781	0.865	56.757	0.040	0.040	0.000	0.000	0.000	0.000
191	A	276	ILE	0	-0.006	0.023	59.281	0.001	0.001	0.000	0.000	0.000	0.000
192	A	277	LEU	0	0.002	0.008	55.007	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	278	LYS	1	0.829	0.926	55.340	0.064	0.064	0.000	0.000	0.000	0.000
194	A	279	LYS	1	0.828	0.897	53.593	0.050	0.050	0.000	0.000	0.000	0.000
195	A	280	VAL	0	-0.030	-0.013	52.551	0.002	0.002	0.000	0.000	0.000	0.000
196	A	281	LEU	0	-0.026	-0.023	53.744	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	282	LYS	1	0.847	0.909	54.064	0.061	0.061	0.000	0.000	0.000	0.000
198	A	283	GLU	-1	-0.842	-0.927	50.061	-0.074	-0.074	0.000	0.000	0.000	0.000
199	A	284	GLY	0	-0.001	0.004	53.435	0.002	0.002	0.000	0.000	0.000	0.000
200	A	285	GLU	-1	-0.863	-0.917	53.701	-0.065	-0.065	0.000	0.000	0.000	0.000
201	A	286	GLY	0	0.004	-0.019	52.472	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	287	TYR	0	-0.013	-0.010	51.772	0.001	0.001	0.000	0.000	0.000	0.000
203	A	288	GLU	-1	-0.832	-0.883	52.825	-0.064	-0.064	0.000	0.000	0.000	0.000
204	A	289	ARG	1	0.824	0.914	52.599	0.069	0.069	0.000	0.000	0.000	0.000
205	A	290	PRO	0	0.032	0.019	58.230	0.000	0.000	0.000	0.000	0.000	0.000
206	A	291	ASN	0	-0.014	-0.008	60.467	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	292	GLU	-1	-0.832	-0.926	62.547	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	293	GLY	0	0.015	0.012	65.535	0.000	0.000	0.000	0.000	0.000	0.000
209	A	294	ALA	0	-0.062	-0.039	65.047	0.000	0.000	0.000	0.000	0.000	0.000
210	A	295	VAL	0	0.043	0.033	67.166	0.001	0.001	0.000	0.000	0.000	0.000
211	A	296	VAL	0	-0.028	-0.028	65.479	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	297	THR	0	-0.014	0.004	67.819	0.001	0.001	0.000	0.000	0.000	0.000
213	A	298	VAL	0	-0.023	-0.041	65.566	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	299	LYS	1	0.795	0.915	66.382	0.046	0.046	0.000	0.000	0.000	0.000
215	A	300	ILE	0	-0.019	-0.019	66.898	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	301	THR	0	-0.012	-0.007	67.088	0.002	0.002	0.000	0.000	0.000	0.000
217	A	302	GLY	0	0.025	0.018	67.781	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	303	LYS	1	0.834	0.905	64.809	0.041	0.041	0.000	0.000	0.000	0.000
219	A	304	LEU	0	0.048	0.022	68.066	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	305	GLN	0	0.008	0.001	63.456	0.000	0.000	0.000	0.000	0.000	0.000
221	A	306	ASP	-1	-0.853	-0.891	65.592	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	307	GLY	0	-0.023	-0.007	67.012	0.000	0.000	0.000	0.000	0.000	0.000
223	A	308	THR	0	-0.092	-0.073	67.730	0.000	0.000	0.000	0.000	0.000	0.000
224	A	309	VAL	0	-0.018	-0.013	70.115	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	310	PHE	0	-0.054	-0.022	70.097	0.001	0.001	0.000	0.000	0.000	0.000
226	A	311	LEU	0	0.026	0.016	71.887	0.000	0.000	0.000	0.000	0.000	0.000
227	A	312	LYS	1	0.885	0.936	71.648	0.033	0.033	0.000	0.000	0.000	0.000
228	A	313	LYS	1	0.810	0.898	72.274	0.035	0.035	0.000	0.000	0.000	0.000
229	A	314	GLY	0	0.036	0.013	71.712	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	315	HIS	0	-0.054	-0.034	69.198	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	316	ASP	-1	-0.840	-0.920	69.612	-0.040	-0.040	0.000	0.000	0.000	0.000
232	A	317	GLU	-1	-0.876	-0.923	72.698	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	318	GLN	0	-0.049	-0.029	74.554	0.000	0.000	0.000	0.000	0.000	0.000
234	A	319	GLU	-1	-0.829	-0.889	76.995	-0.033	-0.033	0.000	0.000	0.000	0.000
235	A	320	PRO	0	0.027	0.006	74.106	0.000	0.000	0.000	0.000	0.000	0.000
236	A	321	PHE	0	-0.014	-0.018	71.074	0.001	0.001	0.000	0.000	0.000	0.000
237	A	322	GLU	-1	-0.929	-0.966	71.450	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	323	PHE	0	-0.044	-0.016	66.893	0.001	0.001	0.000	0.000	0.000	0.000
239	A	324	LYS	1	0.795	0.916	70.485	0.040	0.040	0.000	0.000	0.000	0.000
240	A	325	THR	0	-0.031	-0.027	65.222	0.001	0.001	0.000	0.000	0.000	0.000
241	A	326	ASP	-1	-0.860	-0.946	66.476	-0.046	-0.046	0.000	0.000	0.000	0.000
242	A	327	GLU	-1	-0.868	-0.917	68.438	-0.039	-0.039	0.000	0.000	0.000	0.000
243	A	328	GLU	-1	-0.991	-0.997	71.276	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	329	ALA	0	-0.018	0.001	72.679	0.001	0.001	0.000	0.000	0.000	0.000
245	A	330	VAL	0	-0.070	-0.027	68.814	0.001	0.001	0.000	0.000	0.000	0.000
246	A	331	ILE	0	-0.013	0.013	68.414	0.000	0.000	0.000	0.000	0.000	0.000
247	A	332	GLU	-1	-0.753	-0.877	65.713	-0.044	-0.044	0.000	0.000	0.000	0.000
248	A	333	GLY	0	0.014	-0.014	64.198	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	334	LEU	0	-0.022	-0.015	63.571	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	335	ASP	-1	-0.798	-0.888	64.636	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	336	ARG	1	0.841	0.887	61.469	0.045	0.045	0.000	0.000	0.000	0.000
252	A	337	ALA	0	-0.014	-0.002	60.004	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	338	VAL	0	0.034	0.007	59.937	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	339	LEU	0	0.001	0.013	60.793	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	340	ASN	0	-0.077	-0.048	56.089	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	341	MET	0	-0.079	-0.028	56.281	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	342	LYS	1	0.830	0.913	52.012	0.074	0.074	0.000	0.000	0.000	0.000
258	A	343	LYS	1	0.877	0.932	57.751	0.059	0.059	0.000	0.000	0.000	0.000
259	A	344	GLY	0	0.040	0.017	58.383	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	345	GLU	-1	-0.832	-0.903	55.516	-0.066	-0.066	0.000	0.000	0.000	0.000
261	A	346	VAL	0	0.009	0.000	57.511	0.002	0.002	0.000	0.000	0.000	0.000
262	A	347	ALA	0	-0.016	-0.010	57.400	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	348	LEU	0	0.017	0.025	58.168	0.002	0.002	0.000	0.000	0.000	0.000
264	A	349	VAL	0	0.013	-0.014	58.911	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	350	THR	0	-0.013	0.007	59.990	0.001	0.001	0.000	0.000	0.000	0.000
266	A	351	ILE	0	-0.022	-0.004	61.389	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	352	PRO	0	0.015	0.020	62.764	0.001	0.001	0.000	0.000	0.000	0.000
268	A	353	PRO	0	0.045	0.017	65.528	0.000	0.000	0.000	0.000	0.000	0.000
269	A	354	GLU	-1	-0.834	-0.921	65.571	-0.037	-0.037	0.000	0.000	0.000	0.000
270	A	355	TYR	0	-0.049	-0.042	63.330	0.000	0.000	0.000	0.000	0.000	0.000
271	A	356	ALA	0	-0.021	-0.019	67.836	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	357	TYR	0	0.058	0.016	69.952	0.001	0.001	0.000	0.000	0.000	0.000
273	A	358	GLY	0	0.010	0.021	72.230	0.001	0.001	0.000	0.000	0.000	0.000
274	A	359	SER	0	0.003	-0.006	73.627	0.000	0.000	0.000	0.000	0.000	0.000
275	A	360	THR	0	-0.039	-0.028	76.196	0.002	0.002	0.000	0.000	0.000	0.000
276	A	361	GLU	-1	-0.871	-0.918	77.127	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	362	SER	0	-0.010	-0.012	76.386	0.000	0.000	0.000	0.000	0.000	0.000
278	A	363	LYS	1	0.824	0.899	78.111	0.024	0.024	0.000	0.000	0.000	0.000
279	A	364	GLN	0	0.005	-0.010	75.438	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	365	ASP	-1	-0.910	-0.946	76.210	-0.030	-0.030	0.000	0.000	0.000	0.000
281	A	366	ALA	0	-0.016	-0.008	76.048	0.001	0.001	0.000	0.000	0.000	0.000
282	A	367	ILE	0	-0.049	-0.027	77.829	0.000	0.000	0.000	0.000	0.000	0.000
283	A	368	VAL	0	0.029	0.030	73.063	0.000	0.000	0.000	0.000	0.000	0.000
284	A	369	PRO	0	0.023	0.015	74.186	0.001	0.001	0.000	0.000	0.000	0.000
285	A	370	PRO	0	-0.018	-0.004	74.812	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	371	ASN	0	-0.037	-0.035	71.906	0.000	0.000	0.000	0.000	0.000	0.000
287	A	372	SER	0	-0.017	-0.012	70.608	0.000	0.000	0.000	0.000	0.000	0.000
288	A	373	THR	0	-0.064	-0.034	64.957	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	374	VAL	0	-0.016	-0.013	66.415	0.001	0.001	0.000	0.000	0.000	0.000
290	A	375	ILE	0	-0.005	-0.005	62.500	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	376	TYR	0	0.055	0.021	64.437	0.002	0.002	0.000	0.000	0.000	0.000
292	A	377	GLU	-1	-0.865	-0.921	62.467	-0.045	-0.045	0.000	0.000	0.000	0.000
293	A	378	VAL	0	0.009	0.004	62.564	0.002	0.002	0.000	0.000	0.000	0.000
294	A	379	GLU	-1	-0.805	-0.909	62.081	-0.049	-0.049	0.000	0.000	0.000	0.000
295	A	380	LEU	0	0.009	0.009	60.545	0.002	0.002	0.000	0.000	0.000	0.000
296	A	381	VAL	0	-0.010	0.002	62.736	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	382	SER	0	-0.080	-0.051	64.390	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	383	PHE	0	0.048	0.014	59.900	0.001	0.001	0.000	0.000	0.000	0.000
299	A	384	VAL	0	-0.037	-0.009	65.912	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	385	LYS	1	0.814	0.913	59.416	0.062	0.062	0.000	0.000	0.000	0.000
301	A	386	ASP	-1	-0.890	-0.933	65.769	-0.045	-0.045	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:33:GLY)