FMO DATABASE

FMODB ID: 531JZ

Calculation Name: 3PLT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PLT

Chain ID: A

ChEMBL ID:

UniProt ID: Q12230

Base Structure: X-ray

Registration Date: 2023-06-20

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2035433.232791
FMO2-HF: Nuclear repulsion	1951669.003107
FMO2-HF: Total energy	-83764.229684
FMO2-MP2: Total energy	-84011.710677

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:51:GLY)

Summations of interaction energy for fragment #1(A:51: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.
-14.857	-19.565	12.031	-3.871	-3.453	0.031

Interaction energy analysis for fragmet #1(A:51:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.011

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	53	GLU	-1	-0.756	-0.852	3.889	2.119	2.896	-0.001	-0.271	-0.505	0.000
4	A	54	LEU	0	-0.029	-0.005	6.297	0.529	0.529	0.000	0.000	0.000	0.000
5	A	55	ALA	0	0.058	0.042	5.025	0.228	0.228	0.000	0.000	0.000	0.000
6	A	56	ARG	1	0.757	0.857	1.948	-15.108	-20.593	12.032	-3.600	-2.948	0.031
7	A	57	LYS	1	1.002	0.991	6.009	-0.627	-0.627	0.000	0.000	0.000	0.000
8	A	58	LEU	0	0.088	0.056	9.702	0.002	0.002	0.000	0.000	0.000	0.000
9	A	59	SER	0	-0.030	-0.031	6.413	-0.077	-0.077	0.000	0.000	0.000	0.000
10	A	60	GLN	0	-0.047	-0.025	8.362	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	61	LEU	0	0.050	0.055	10.298	-0.072	-0.072	0.000	0.000	0.000	0.000
12	A	62	VAL	0	0.043	0.014	11.252	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	63	LYS	1	0.883	0.937	10.488	-0.672	-0.672	0.000	0.000	0.000	0.000
14	A	64	THR	0	-0.015	-0.027	12.708	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	65	GLU	-1	-0.727	-0.826	15.670	0.176	0.176	0.000	0.000	0.000	0.000
16	A	66	LYS	1	0.890	0.955	14.663	-0.281	-0.281	0.000	0.000	0.000	0.000
17	A	67	GLY	0	-0.028	-0.008	17.686	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	68	VAL	0	0.010	0.009	19.492	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	69	LEU	0	-0.024	0.000	20.956	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	70	ARG	1	0.978	0.982	20.386	-0.160	-0.160	0.000	0.000	0.000	0.000
21	A	71	ALA	0	-0.029	-0.006	23.526	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	72	MET	0	-0.030	-0.011	24.581	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	73	GLU	-1	-0.863	-0.942	23.752	0.115	0.115	0.000	0.000	0.000	0.000
24	A	74	VAL	0	-0.020	-0.005	27.345	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	75	VAL	0	-0.043	-0.023	29.629	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	76	ALA	0	0.021	0.014	31.073	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	77	SER	0	-0.056	-0.026	32.153	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	78	GLU	-1	-0.890	-0.948	33.298	0.072	0.072	0.000	0.000	0.000	0.000
29	A	79	ARG	1	0.817	0.909	34.355	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	80	ARG	1	0.798	0.866	33.138	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	81	GLU	-1	-0.840	-0.904	38.349	0.046	0.046	0.000	0.000	0.000	0.000
32	A	82	ALA	0	-0.007	-0.006	39.819	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	83	ALA	0	-0.016	0.002	41.522	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	84	LYS	1	0.837	0.895	40.359	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	85	GLN	0	-0.038	-0.029	41.404	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	86	LEU	0	-0.022	0.008	45.721	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	87	SER	0	-0.008	-0.013	47.596	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	88	LEU	0	-0.053	-0.041	47.235	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	89	TRP	0	-0.034	-0.008	50.029	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	90	GLY	0	0.047	0.018	51.786	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	91	ALA	0	-0.031	0.002	53.608	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	92	ASP	-1	-0.994	-0.990	55.512	0.030	0.030	0.000	0.000	0.000	0.000
43	A	93	ASN	0	-0.070	-0.046	56.780	0.001	0.001	0.000	0.000	0.000	0.000
44	A	94	ASP	-1	-0.875	-0.929	58.889	0.027	0.027	0.000	0.000	0.000	0.000
45	A	95	ASP	-1	-0.914	-0.961	59.843	0.025	0.025	0.000	0.000	0.000	0.000
46	A	96	ASP	-1	-0.821	-0.905	60.056	0.028	0.028	0.000	0.000	0.000	0.000
47	A	97	VAL	0	-0.014	-0.014	55.550	0.001	0.001	0.000	0.000	0.000	0.000
48	A	98	SER	0	-0.058	-0.015	55.549	0.001	0.001	0.000	0.000	0.000	0.000
49	A	99	ASP	-1	-0.736	-0.822	55.122	0.028	0.028	0.000	0.000	0.000	0.000
50	A	100	VAL	0	0.017	0.005	53.369	0.001	0.001	0.000	0.000	0.000	0.000
51	A	101	THR	0	-0.057	-0.050	50.715	0.002	0.002	0.000	0.000	0.000	0.000
52	A	102	ASP	-1	-0.861	-0.926	50.256	0.033	0.033	0.000	0.000	0.000	0.000
53	A	103	LYS	1	0.797	0.898	49.875	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	104	LEU	0	-0.006	0.000	48.001	0.002	0.002	0.000	0.000	0.000	0.000
55	A	105	GLY	0	0.023	0.016	46.104	0.003	0.003	0.000	0.000	0.000	0.000
56	A	106	VAL	0	-0.014	-0.014	45.112	0.002	0.002	0.000	0.000	0.000	0.000
57	A	107	LEU	0	0.012	0.005	44.725	0.001	0.001	0.000	0.000	0.000	0.000
58	A	108	ILE	0	-0.035	-0.030	41.238	0.003	0.003	0.000	0.000	0.000	0.000
59	A	109	TYR	0	-0.051	-0.040	39.942	0.004	0.004	0.000	0.000	0.000	0.000
60	A	110	GLU	-1	-0.827	-0.908	39.730	0.044	0.044	0.000	0.000	0.000	0.000
61	A	111	LEU	0	-0.068	-0.027	38.298	0.003	0.003	0.000	0.000	0.000	0.000
62	A	112	GLY	0	-0.019	-0.012	35.651	0.006	0.006	0.000	0.000	0.000	0.000
63	A	113	GLU	-1	-0.754	-0.860	34.876	0.050	0.050	0.000	0.000	0.000	0.000
64	A	114	LEU	0	-0.018	-0.011	35.313	0.001	0.001	0.000	0.000	0.000	0.000
65	A	115	GLN	0	0.002	0.013	30.380	0.003	0.003	0.000	0.000	0.000	0.000
66	A	116	ASP	-1	-0.785	-0.874	30.276	0.077	0.077	0.000	0.000	0.000	0.000
67	A	117	GLN	0	0.000	0.006	30.087	0.000	0.000	0.000	0.000	0.000	0.000
68	A	118	PHE	0	-0.031	-0.017	27.157	0.000	0.000	0.000	0.000	0.000	0.000
69	A	119	ILE	0	-0.002	-0.011	25.339	0.008	0.008	0.000	0.000	0.000	0.000
70	A	120	ASP	-1	-0.886	-0.941	25.393	0.062	0.062	0.000	0.000	0.000	0.000
71	A	121	LYS	1	0.828	0.904	25.746	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	122	TYR	0	-0.027	-0.052	21.098	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	123	ASP	-1	-0.811	-0.907	19.922	0.129	0.129	0.000	0.000	0.000	0.000
74	A	124	GLN	0	0.027	0.028	20.635	0.002	0.002	0.000	0.000	0.000	0.000
75	A	125	TYR	0	-0.024	-0.015	19.910	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	126	ARG	1	0.863	0.925	14.523	-0.192	-0.192	0.000	0.000	0.000	0.000
77	A	127	VAL	0	-0.086	-0.069	16.411	0.013	0.013	0.000	0.000	0.000	0.000
78	A	128	THR	0	0.001	0.007	16.920	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	129	LEU	0	0.036	0.030	15.117	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	130	LYS	1	0.885	0.946	12.368	-0.076	-0.076	0.000	0.000	0.000	0.000
81	A	131	SER	0	-0.079	-0.054	12.486	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	132	ILE	0	0.036	0.025	13.760	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	133	ARG	1	0.910	0.956	6.922	-0.350	-0.350	0.000	0.000	0.000	0.000
84	A	134	ASN	0	-0.033	-0.029	9.129	-0.083	-0.083	0.000	0.000	0.000	0.000
85	A	135	ILE	0	0.019	0.023	10.660	-0.106	-0.106	0.000	0.000	0.000	0.000
86	A	136	GLU	-1	-0.862	-0.938	9.735	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	137	ALA	0	-0.054	-0.038	6.839	-0.168	-0.168	0.000	0.000	0.000	0.000
88	A	138	SER	0	-0.090	-0.059	8.173	-0.135	-0.135	0.000	0.000	0.000	0.000
89	A	139	VAL	0	0.065	0.037	11.506	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	140	GLN	0	-0.049	-0.008	7.455	0.212	0.212	0.000	0.000	0.000	0.000
91	A	141	PRO	0	0.051	0.020	9.648	0.076	0.076	0.000	0.000	0.000	0.000
92	A	142	SER	0	-0.066	-0.034	12.209	0.089	0.089	0.000	0.000	0.000	0.000
93	A	143	ARG	1	0.840	0.884	11.226	0.414	0.414	0.000	0.000	0.000	0.000
94	A	144	ASP	-1	-0.805	-0.910	10.047	-1.022	-1.022	0.000	0.000	0.000	0.000
95	A	145	ARG	1	0.788	0.891	13.477	0.374	0.374	0.000	0.000	0.000	0.000
96	A	146	LYS	1	0.901	0.932	16.661	0.242	0.242	0.000	0.000	0.000	0.000
97	A	147	GLU	-1	-0.930	-0.945	14.221	-0.286	-0.286	0.000	0.000	0.000	0.000
98	A	148	LYS	1	0.915	0.947	16.537	0.341	0.341	0.000	0.000	0.000	0.000
99	A	149	ILE	0	-0.036	-0.015	18.170	0.029	0.029	0.000	0.000	0.000	0.000
100	A	150	THR	0	-0.016	-0.021	20.730	0.033	0.033	0.000	0.000	0.000	0.000
101	A	151	ASP	-1	-0.864	-0.931	18.930	-0.176	-0.176	0.000	0.000	0.000	0.000
102	A	152	GLU	-1	-0.889	-0.937	21.560	-0.202	-0.202	0.000	0.000	0.000	0.000
103	A	153	ILE	0	-0.031	-0.014	23.732	0.019	0.019	0.000	0.000	0.000	0.000
104	A	154	ALA	0	-0.006	0.004	24.165	0.015	0.015	0.000	0.000	0.000	0.000
105	A	155	HIS	0	-0.041	-0.024	23.606	0.018	0.018	0.000	0.000	0.000	0.000
106	A	156	LEU	0	0.011	0.001	26.287	0.011	0.011	0.000	0.000	0.000	0.000
107	A	157	LYS	1	0.833	0.897	29.066	0.098	0.098	0.000	0.000	0.000	0.000
108	A	158	TYR	0	-0.047	-0.010	28.069	0.009	0.009	0.000	0.000	0.000	0.000
109	A	159	LYS	1	0.885	0.931	28.208	0.090	0.090	0.000	0.000	0.000	0.000
110	A	160	ASP	-1	-0.826	-0.895	31.891	-0.084	-0.084	0.000	0.000	0.000	0.000
111	A	161	PRO	0	-0.005	-0.003	33.684	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	162	GLN	0	-0.023	-0.004	35.178	0.003	0.003	0.000	0.000	0.000	0.000
113	A	163	SER	0	-0.027	-0.027	32.769	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	164	THR	0	-0.001	-0.009	34.540	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	165	LYS	1	0.898	0.948	26.073	0.163	0.163	0.000	0.000	0.000	0.000
116	A	166	ILE	0	0.020	0.020	30.588	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	167	PRO	0	0.023	0.007	30.913	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	168	VAL	0	-0.018	-0.005	29.507	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	169	LEU	0	0.035	0.016	25.035	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	170	GLU	-1	-0.816	-0.899	26.911	-0.102	-0.102	0.000	0.000	0.000	0.000
121	A	171	GLN	0	-0.036	-0.018	28.800	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	172	GLU	-1	-0.936	-0.978	23.054	-0.215	-0.215	0.000	0.000	0.000	0.000
123	A	173	LEU	0	0.006	0.006	22.783	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	174	VAL	0	0.006	-0.002	24.513	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	175	ARG	1	0.904	0.966	25.611	0.157	0.157	0.000	0.000	0.000	0.000
126	A	176	ALA	0	0.028	0.013	20.538	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	177	GLU	-1	-0.824	-0.910	20.913	-0.176	-0.176	0.000	0.000	0.000	0.000
128	A	178	ALA	0	-0.024	0.003	22.560	0.000	0.000	0.000	0.000	0.000	0.000
129	A	179	GLU	-1	-0.850	-0.932	20.587	-0.230	-0.230	0.000	0.000	0.000	0.000
130	A	180	SER	0	-0.003	0.012	17.618	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	181	LEU	0	0.011	-0.004	19.271	0.003	0.003	0.000	0.000	0.000	0.000
132	A	182	VAL	0	0.013	0.004	21.796	0.012	0.012	0.000	0.000	0.000	0.000
133	A	183	ALA	0	-0.023	0.001	16.971	0.009	0.009	0.000	0.000	0.000	0.000
134	A	184	GLU	-1	-0.804	-0.882	15.687	-0.249	-0.249	0.000	0.000	0.000	0.000
135	A	185	ALA	0	-0.004	0.011	18.179	0.028	0.028	0.000	0.000	0.000	0.000
136	A	186	GLN	0	-0.048	-0.034	20.006	0.025	0.025	0.000	0.000	0.000	0.000
137	A	187	LEU	0	0.019	0.015	13.693	0.016	0.016	0.000	0.000	0.000	0.000
138	A	188	SER	0	-0.030	-0.026	17.654	0.034	0.034	0.000	0.000	0.000	0.000
139	A	189	ASN	0	0.000	-0.001	19.780	0.030	0.030	0.000	0.000	0.000	0.000
140	A	190	ILE	0	0.016	0.017	17.695	0.014	0.014	0.000	0.000	0.000	0.000
141	A	191	THR	0	0.048	0.000	16.064	0.007	0.007	0.000	0.000	0.000	0.000
142	A	192	ARG	1	0.878	0.943	18.641	0.035	0.035	0.000	0.000	0.000	0.000
143	A	193	GLU	-1	-0.901	-0.953	22.214	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	194	LYS	1	0.892	0.957	19.050	0.052	0.052	0.000	0.000	0.000	0.000
145	A	195	LEU	0	0.031	0.021	18.219	0.013	0.013	0.000	0.000	0.000	0.000
146	A	196	LYS	1	0.961	0.985	20.701	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	197	ALA	0	-0.021	-0.016	23.649	0.004	0.004	0.000	0.000	0.000	0.000
148	A	198	ALA	0	0.014	0.007	20.779	0.003	0.003	0.000	0.000	0.000	0.000
149	A	199	TYR	0	0.003	-0.015	19.532	0.008	0.008	0.000	0.000	0.000	0.000
150	A	200	SER	0	-0.039	-0.010	24.329	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	201	TYR	0	-0.014	-0.010	25.779	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	202	MET	0	-0.014	0.019	23.531	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	203	PHE	0	0.021	-0.014	25.625	0.003	0.003	0.000	0.000	0.000	0.000
154	A	204	ASP	-1	-0.792	-0.893	29.059	0.046	0.046	0.000	0.000	0.000	0.000
155	A	205	SER	0	-0.013	-0.013	28.870	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	206	LEU	0	-0.021	-0.014	28.110	0.001	0.001	0.000	0.000	0.000	0.000
157	A	207	ARG	1	0.688	0.829	30.904	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	208	GLU	-1	-0.756	-0.852	34.078	0.045	0.045	0.000	0.000	0.000	0.000
159	A	209	LEU	0	-0.052	-0.013	31.486	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	210	SER	0	-0.035	-0.038	33.760	0.000	0.000	0.000	0.000	0.000	0.000
161	A	211	GLU	-1	-0.873	-0.935	36.254	0.045	0.045	0.000	0.000	0.000	0.000
162	A	212	LYS	1	0.906	0.945	37.558	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	213	PHE	0	0.001	-0.010	35.588	0.000	0.000	0.000	0.000	0.000	0.000
164	A	214	ALA	0	-0.048	-0.015	39.650	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	215	LEU	0	-0.008	0.003	42.125	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	216	ILE	0	0.029	0.018	40.879	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	217	ALA	0	-0.019	-0.008	42.746	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	218	GLY	0	-0.039	-0.010	44.700	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	219	TYR	0	0.035	0.009	47.351	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	220	GLY	0	0.041	0.015	47.299	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	221	LYS	1	0.917	0.945	48.318	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	222	ALA	0	0.011	0.007	50.267	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	223	LEU	0	0.011	0.004	50.104	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	224	LEU	0	-0.031	-0.016	49.960	0.000	0.000	0.000	0.000	0.000	0.000
175	A	225	GLU	-1	-0.986	-0.985	54.158	0.031	0.031	0.000	0.000	0.000	0.000
176	A	226	LEU	0	-0.065	-0.022	56.707	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	227	LEU	0	-0.048	-0.017	55.241	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	228	ASP	-1	-0.798	-0.864	58.515	0.028	0.028	0.000	0.000	0.000	0.000
179	A	229	ASP	-1	-0.925	-0.959	59.032	0.032	0.032	0.000	0.000	0.000	0.000
180	A	230	SER	0	-0.074	-0.062	61.050	0.000	0.000	0.000	0.000	0.000	0.000
181	A	231	PRO	0	-0.076	-0.047	64.373	0.000	0.000	0.000	0.000	0.000	0.000
182	A	232	VAL	0	0.034	0.024	66.000	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	233	THR	0	-0.010	-0.005	68.610	0.001	0.001	0.000	0.000	0.000	0.000
184	A	234	PRO	0	-0.039	-0.036	69.786	0.000	0.000	0.000	0.000	0.000	0.000
185	A	235	GLY	0	-0.018	-0.004	71.577	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	236	GLU	-1	-0.999	-0.985	72.925	0.020	0.020	0.000	0.000	0.000	0.000
187	A	237	ALA	0	-0.016	-0.011	70.135	0.001	0.001	0.000	0.000	0.000	0.000
188	A	238	ARG	1	0.841	0.905	62.810	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	239	PRO	0	-0.029	-0.018	67.239	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	240	ALA	0	-0.017	-0.003	67.680	0.000	0.000	0.000	0.000	0.000	0.000
191	A	241	TYR	0	-0.014	-0.023	58.990	0.000	0.000	0.000	0.000	0.000	0.000
192	A	242	ASP	-1	-0.927	-0.980	64.827	0.020	0.020	0.000	0.000	0.000	0.000
193	A	243	GLY	0	0.028	0.020	61.028	0.000	0.000	0.000	0.000	0.000	0.000
194	A	244	TYR	0	0.002	0.010	59.802	0.000	0.000	0.000	0.000	0.000	0.000
195	A	245	GLU	-1	-0.819	-0.875	59.552	0.020	0.020	0.000	0.000	0.000	0.000
196	A	246	ALA	0	0.008	0.005	59.328	0.000	0.000	0.000	0.000	0.000	0.000
197	A	247	SER	0	-0.006	-0.033	55.564	0.001	0.001	0.000	0.000	0.000	0.000
198	A	248	ARG	1	0.790	0.862	54.702	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	249	GLN	0	-0.088	-0.056	55.058	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	250	ILE	0	0.044	0.019	51.800	0.000	0.000	0.000	0.000	0.000	0.000
201	A	251	ILE	0	-0.012	-0.003	49.818	0.001	0.001	0.000	0.000	0.000	0.000
202	A	252	MET	0	-0.009	-0.001	50.521	0.000	0.000	0.000	0.000	0.000	0.000
203	A	253	ASP	-1	-0.876	-0.926	51.973	0.026	0.026	0.000	0.000	0.000	0.000
204	A	254	ALA	0	-0.033	-0.025	47.285	0.001	0.001	0.000	0.000	0.000	0.000
205	A	255	GLU	-1	-0.962	-0.980	47.098	0.027	0.027	0.000	0.000	0.000	0.000
206	A	256	SER	0	0.021	-0.004	47.341	0.000	0.000	0.000	0.000	0.000	0.000
207	A	257	ALA	0	-0.038	0.001	47.343	0.000	0.000	0.000	0.000	0.000	0.000
208	A	258	LEU	0	-0.067	-0.045	41.699	0.002	0.002	0.000	0.000	0.000	0.000
209	A	259	GLU	-1	-0.959	-0.959	43.512	0.023	0.023	0.000	0.000	0.000	0.000
210	A	260	SER	0	-0.095	-0.067	45.366	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	261	TRP	0	-0.022	-0.020	37.088	0.000	0.000	0.000	0.000	0.000	0.000
212	A	262	THR	0	-0.028	-0.025	41.356	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	263	LEU	0	-0.035	-0.004	35.307	0.001	0.001	0.000	0.000	0.000	0.000
214	A	264	ASP	-1	-0.886	-0.902	39.034	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:GLY)