FMO DATABASE

FMODB ID: 431JN

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	OptHSide
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	-2029704.328197
FMO2-HF: Nuclear repulsion	1945940.855107
FMO2-HF: Total energy	-83763.47309
FMO2-MP2: Total energy	-84010.952756

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.
-14.227	-19.744	13.275	-4.197	-3.561	0.032

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 : -0.003 / q_NPA : 0.007

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	-0.774	-0.882	3.816	1.681	2.469	0.003	-0.297	-0.494	0.001
4	A	54	LEU	0	-0.027	-0.008	6.309	0.554	0.554	0.000	0.000	0.000	0.000
5	A	55	ALA	0	0.023	0.029	4.299	0.182	0.245	-0.001	-0.006	-0.055	0.000
6	A	56	ARG	1	0.830	0.886	1.940	-13.970	-20.338	13.273	-3.894	-3.012	0.031
7	A	57	LYS	1	1.004	0.989	5.576	-0.616	-0.616	0.000	0.000	0.000	0.000
8	A	58	LEU	0	0.098	0.069	8.973	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	59	SER	0	-0.037	-0.029	6.067	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	60	GLN	0	-0.054	-0.030	7.960	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	61	LEU	0	0.052	0.044	9.906	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	62	VAL	0	0.041	0.015	10.759	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	63	LYS	1	0.883	0.939	10.444	-0.633	-0.633	0.000	0.000	0.000	0.000
14	A	64	THR	0	-0.025	-0.023	12.567	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	65	GLU	-1	-0.717	-0.819	15.450	0.163	0.163	0.000	0.000	0.000	0.000
16	A	66	LYS	1	0.877	0.946	14.464	-0.256	-0.256	0.000	0.000	0.000	0.000
17	A	67	GLY	0	-0.036	-0.013	17.154	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	68	VAL	0	0.032	0.020	18.999	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	69	LEU	0	0.009	0.016	20.695	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	70	ARG	1	0.946	0.960	19.587	-0.159	-0.159	0.000	0.000	0.000	0.000
21	A	71	ALA	0	-0.027	-0.003	22.940	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	72	MET	0	-0.029	-0.014	24.211	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	73	GLU	-1	-0.857	-0.935	23.842	0.104	0.104	0.000	0.000	0.000	0.000
24	A	74	VAL	0	-0.016	0.003	27.177	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	75	VAL	0	-0.032	-0.007	29.529	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	76	ALA	0	0.013	0.021	31.074	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	77	SER	0	-0.002	-0.006	32.045	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	78	GLU	-1	-0.921	-0.967	33.088	0.071	0.071	0.000	0.000	0.000	0.000
29	A	79	ARG	1	0.852	0.926	33.883	-0.078	-0.078	0.000	0.000	0.000	0.000
30	A	80	ARG	1	0.795	0.865	33.165	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	81	GLU	-1	-0.841	-0.909	38.094	0.045	0.045	0.000	0.000	0.000	0.000
32	A	82	ALA	0	-0.036	-0.021	39.621	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	83	ALA	0	-0.014	0.006	41.432	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	84	LYS	1	0.845	0.903	40.209	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	85	GLN	0	-0.026	-0.017	41.471	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	86	LEU	0	-0.017	0.005	45.553	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	87	SER	0	0.034	0.010	47.411	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	88	LEU	0	-0.036	-0.034	47.256	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	89	TRP	0	-0.044	-0.016	49.767	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	90	GLY	0	0.025	0.002	51.444	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	91	ALA	0	-0.026	-0.016	53.011	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	92	ASP	-1	-1.012	-0.994	54.898	0.029	0.029	0.000	0.000	0.000	0.000
43	A	93	ASN	0	-0.074	-0.044	56.573	0.001	0.001	0.000	0.000	0.000	0.000
44	A	94	ASP	-1	-0.870	-0.924	58.709	0.026	0.026	0.000	0.000	0.000	0.000
45	A	95	ASP	-1	-0.927	-0.969	59.537	0.024	0.024	0.000	0.000	0.000	0.000
46	A	96	ASP	-1	-0.819	-0.917	59.771	0.028	0.028	0.000	0.000	0.000	0.000
47	A	97	VAL	0	-0.015	-0.007	54.990	0.001	0.001	0.000	0.000	0.000	0.000
48	A	98	SER	0	0.020	0.019	55.089	0.001	0.001	0.000	0.000	0.000	0.000
49	A	99	ASP	-1	-0.780	-0.837	55.099	0.026	0.026	0.000	0.000	0.000	0.000
50	A	100	VAL	0	0.015	0.000	52.756	0.001	0.001	0.000	0.000	0.000	0.000
51	A	101	THR	0	-0.077	-0.041	50.095	0.002	0.002	0.000	0.000	0.000	0.000
52	A	102	ASP	-1	-0.875	-0.930	49.972	0.031	0.031	0.000	0.000	0.000	0.000
53	A	103	LYS	1	0.820	0.895	49.757	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	104	LEU	0	-0.034	-0.018	47.513	0.002	0.002	0.000	0.000	0.000	0.000
55	A	105	GLY	0	0.012	0.010	45.849	0.003	0.003	0.000	0.000	0.000	0.000
56	A	106	VAL	0	-0.004	-0.005	44.977	0.001	0.001	0.000	0.000	0.000	0.000
57	A	107	LEU	0	-0.001	0.000	44.298	0.002	0.002	0.000	0.000	0.000	0.000
58	A	108	ILE	0	-0.028	-0.026	40.802	0.003	0.003	0.000	0.000	0.000	0.000
59	A	109	TYR	0	-0.006	-0.004	39.734	0.004	0.004	0.000	0.000	0.000	0.000
60	A	110	GLU	-1	-0.871	-0.925	39.572	0.040	0.040	0.000	0.000	0.000	0.000
61	A	111	LEU	0	-0.049	-0.018	37.623	0.003	0.003	0.000	0.000	0.000	0.000
62	A	112	GLY	0	-0.024	-0.003	35.611	0.005	0.005	0.000	0.000	0.000	0.000
63	A	113	GLU	-1	-0.774	-0.884	34.688	0.047	0.047	0.000	0.000	0.000	0.000
64	A	114	LEU	0	-0.018	-0.020	34.777	0.002	0.002	0.000	0.000	0.000	0.000
65	A	115	GLN	0	-0.025	-0.017	30.048	0.004	0.004	0.000	0.000	0.000	0.000
66	A	116	ASP	-1	-0.784	-0.884	30.343	0.072	0.072	0.000	0.000	0.000	0.000
67	A	117	GLN	0	0.004	0.012	30.148	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	118	PHE	0	-0.034	-0.023	26.908	0.001	0.001	0.000	0.000	0.000	0.000
69	A	119	ILE	0	0.000	-0.008	25.329	0.008	0.008	0.000	0.000	0.000	0.000
70	A	120	ASP	-1	-0.893	-0.929	25.528	0.053	0.053	0.000	0.000	0.000	0.000
71	A	121	LYS	1	0.869	0.934	25.747	-0.045	-0.045	0.000	0.000	0.000	0.000
72	A	122	TYR	0	-0.030	-0.052	20.887	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	123	ASP	-1	-0.854	-0.922	20.398	0.101	0.101	0.000	0.000	0.000	0.000
74	A	124	GLN	0	0.014	0.012	20.541	0.003	0.003	0.000	0.000	0.000	0.000
75	A	125	TYR	0	-0.019	-0.018	19.646	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	126	ARG	1	0.912	0.952	14.800	-0.156	-0.156	0.000	0.000	0.000	0.000
77	A	127	VAL	0	-0.079	-0.050	16.224	0.007	0.007	0.000	0.000	0.000	0.000
78	A	128	THR	0	0.029	0.024	16.404	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	129	LEU	0	0.055	0.043	14.781	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	130	LYS	1	0.880	0.943	12.030	-0.067	-0.067	0.000	0.000	0.000	0.000
81	A	131	SER	0	-0.115	-0.082	12.232	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	132	ILE	0	0.044	0.017	13.585	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	133	ARG	1	0.921	0.966	6.896	-0.218	-0.218	0.000	0.000	0.000	0.000
84	A	134	ASN	0	-0.052	-0.041	9.324	-0.117	-0.117	0.000	0.000	0.000	0.000
85	A	135	ILE	0	0.010	0.018	10.688	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	136	GLU	-1	-0.849	-0.926	9.761	-0.121	-0.121	0.000	0.000	0.000	0.000
87	A	137	ALA	0	-0.078	-0.042	7.199	-0.190	-0.190	0.000	0.000	0.000	0.000
88	A	138	SER	0	-0.090	-0.056	8.435	-0.131	-0.131	0.000	0.000	0.000	0.000
89	A	139	VAL	0	0.065	0.030	11.607	0.008	0.008	0.000	0.000	0.000	0.000
90	A	140	GLN	0	-0.030	0.001	7.308	0.195	0.195	0.000	0.000	0.000	0.000
91	A	141	PRO	0	0.040	0.035	9.687	0.081	0.081	0.000	0.000	0.000	0.000
92	A	142	SER	0	-0.083	-0.045	12.157	0.082	0.082	0.000	0.000	0.000	0.000
93	A	143	ARG	1	0.855	0.893	11.220	0.490	0.490	0.000	0.000	0.000	0.000
94	A	144	ASP	-1	-0.806	-0.919	10.118	-1.071	-1.071	0.000	0.000	0.000	0.000
95	A	145	ARG	1	0.812	0.910	13.490	0.405	0.405	0.000	0.000	0.000	0.000
96	A	146	LYS	1	0.890	0.935	16.657	0.264	0.264	0.000	0.000	0.000	0.000
97	A	147	GLU	-1	-0.923	-0.953	14.151	-0.305	-0.305	0.000	0.000	0.000	0.000
98	A	148	LYS	1	0.910	0.951	16.611	0.345	0.345	0.000	0.000	0.000	0.000
99	A	149	ILE	0	-0.016	-0.014	18.277	0.031	0.031	0.000	0.000	0.000	0.000
100	A	150	THR	0	-0.022	-0.020	20.699	0.034	0.034	0.000	0.000	0.000	0.000
101	A	151	ASP	-1	-0.876	-0.943	18.716	-0.181	-0.181	0.000	0.000	0.000	0.000
102	A	152	GLU	-1	-0.914	-0.962	21.545	-0.205	-0.205	0.000	0.000	0.000	0.000
103	A	153	ILE	0	-0.019	-0.003	23.657	0.019	0.019	0.000	0.000	0.000	0.000
104	A	154	ALA	0	-0.016	0.009	24.169	0.015	0.015	0.000	0.000	0.000	0.000
105	A	155	HIS	0	-0.044	-0.023	24.145	0.016	0.016	0.000	0.000	0.000	0.000
106	A	156	LEU	0	-0.002	-0.002	26.435	0.010	0.010	0.000	0.000	0.000	0.000
107	A	157	LYS	1	0.840	0.899	29.295	0.099	0.099	0.000	0.000	0.000	0.000
108	A	158	TYR	0	-0.056	-0.015	28.381	0.009	0.009	0.000	0.000	0.000	0.000
109	A	159	LYS	1	0.896	0.935	28.384	0.087	0.087	0.000	0.000	0.000	0.000
110	A	160	ASP	-1	-0.835	-0.907	31.887	-0.086	-0.086	0.000	0.000	0.000	0.000
111	A	161	PRO	0	0.004	0.007	33.848	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	162	GLN	0	-0.024	-0.010	35.328	0.000	0.000	0.000	0.000	0.000	0.000
113	A	163	SER	0	-0.021	-0.013	33.425	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	164	THR	0	0.001	-0.006	35.506	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	165	LYS	1	0.910	0.956	26.392	0.160	0.160	0.000	0.000	0.000	0.000
116	A	166	ILE	0	0.037	0.019	30.792	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	167	PRO	0	0.023	0.019	31.516	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	168	VAL	0	-0.001	0.004	30.071	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	169	LEU	0	0.026	0.014	25.472	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	170	GLU	-1	-0.838	-0.920	27.493	-0.101	-0.101	0.000	0.000	0.000	0.000
121	A	171	GLN	0	-0.034	-0.016	29.147	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	172	GLU	-1	-0.959	-1.002	23.580	-0.214	-0.214	0.000	0.000	0.000	0.000
123	A	173	LEU	0	0.031	0.018	22.990	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	174	VAL	0	-0.006	0.005	24.862	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	175	ARG	1	0.936	0.967	26.102	0.149	0.149	0.000	0.000	0.000	0.000
126	A	176	ALA	0	0.038	0.022	21.019	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	177	GLU	-1	-0.811	-0.910	21.381	-0.191	-0.191	0.000	0.000	0.000	0.000
128	A	178	ALA	0	-0.042	-0.012	22.833	0.002	0.002	0.000	0.000	0.000	0.000
129	A	179	GLU	-1	-0.907	-0.954	20.769	-0.248	-0.248	0.000	0.000	0.000	0.000
130	A	180	SER	0	0.001	0.010	17.833	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	181	LEU	0	0.018	0.008	19.531	0.002	0.002	0.000	0.000	0.000	0.000
132	A	182	VAL	0	0.006	0.010	21.786	0.008	0.008	0.000	0.000	0.000	0.000
133	A	183	ALA	0	-0.005	-0.001	17.417	0.007	0.007	0.000	0.000	0.000	0.000
134	A	184	GLU	-1	-0.815	-0.890	15.836	-0.282	-0.282	0.000	0.000	0.000	0.000
135	A	185	ALA	0	-0.018	-0.009	18.571	0.025	0.025	0.000	0.000	0.000	0.000
136	A	186	GLN	0	-0.047	-0.034	19.993	0.028	0.028	0.000	0.000	0.000	0.000
137	A	187	LEU	0	0.031	0.024	13.895	0.013	0.013	0.000	0.000	0.000	0.000
138	A	188	SER	0	-0.021	-0.011	17.672	0.032	0.032	0.000	0.000	0.000	0.000
139	A	189	ASN	0	-0.008	-0.015	19.820	0.029	0.029	0.000	0.000	0.000	0.000
140	A	190	ILE	0	0.026	0.035	17.816	0.010	0.010	0.000	0.000	0.000	0.000
141	A	191	THR	0	0.002	-0.011	15.919	0.010	0.010	0.000	0.000	0.000	0.000
142	A	192	ARG	1	0.918	0.960	18.436	0.050	0.050	0.000	0.000	0.000	0.000
143	A	193	GLU	-1	-0.930	-0.954	21.879	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	194	LYS	1	0.957	0.976	18.335	0.074	0.074	0.000	0.000	0.000	0.000
145	A	195	LEU	0	0.003	0.002	18.446	0.014	0.014	0.000	0.000	0.000	0.000
146	A	196	LYS	1	0.941	0.969	20.651	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	197	ALA	0	-0.009	-0.023	23.660	0.006	0.006	0.000	0.000	0.000	0.000
148	A	198	ALA	0	-0.002	0.003	20.460	0.005	0.005	0.000	0.000	0.000	0.000
149	A	199	TYR	0	-0.005	-0.015	19.228	0.004	0.004	0.000	0.000	0.000	0.000
150	A	200	SER	0	-0.040	-0.005	24.086	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	201	TYR	0	-0.016	-0.007	25.480	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	202	MET	0	-0.003	0.006	23.203	0.000	0.000	0.000	0.000	0.000	0.000
153	A	203	PHE	0	0.021	-0.015	25.596	0.004	0.004	0.000	0.000	0.000	0.000
154	A	204	ASP	-1	-0.815	-0.902	28.898	0.038	0.038	0.000	0.000	0.000	0.000
155	A	205	SER	0	-0.027	-0.009	28.819	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	206	LEU	0	-0.029	-0.020	27.976	0.001	0.001	0.000	0.000	0.000	0.000
157	A	207	ARG	1	0.742	0.854	30.740	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	208	GLU	-1	-0.786	-0.870	33.754	0.038	0.038	0.000	0.000	0.000	0.000
159	A	209	LEU	0	-0.046	-0.013	31.185	0.000	0.000	0.000	0.000	0.000	0.000
160	A	210	SER	0	-0.044	-0.043	33.358	0.000	0.000	0.000	0.000	0.000	0.000
161	A	211	GLU	-1	-0.888	-0.945	35.856	0.041	0.041	0.000	0.000	0.000	0.000
162	A	212	LYS	1	0.906	0.946	37.788	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	213	PHE	0	-0.017	-0.016	35.331	0.001	0.001	0.000	0.000	0.000	0.000
164	A	214	ALA	0	-0.049	-0.019	39.377	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	215	LEU	0	-0.006	0.008	41.761	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	216	ILE	0	0.055	0.032	40.784	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	217	ALA	0	-0.029	0.000	42.587	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	218	GLY	0	-0.023	-0.010	44.499	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	219	TYR	0	0.044	0.010	47.141	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	220	GLY	0	0.023	-0.003	47.166	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	221	LYS	1	0.883	0.925	48.154	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	222	ALA	0	0.029	0.012	50.144	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	223	LEU	0	0.013	0.008	50.015	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	224	LEU	0	-0.046	-0.025	49.530	0.000	0.000	0.000	0.000	0.000	0.000
175	A	225	GLU	-1	-0.985	-0.980	53.777	0.030	0.030	0.000	0.000	0.000	0.000
176	A	226	LEU	0	-0.083	-0.034	56.508	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	227	LEU	0	-0.038	-0.005	55.072	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	228	ASP	-1	-0.795	-0.856	58.208	0.027	0.027	0.000	0.000	0.000	0.000
179	A	229	ASP	-1	-0.935	-0.967	58.605	0.032	0.032	0.000	0.000	0.000	0.000
180	A	230	SER	0	-0.060	-0.054	60.702	0.000	0.000	0.000	0.000	0.000	0.000
181	A	231	PRO	0	-0.085	-0.048	63.832	0.000	0.000	0.000	0.000	0.000	0.000
182	A	232	VAL	0	0.050	0.034	65.504	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	233	THR	0	-0.042	-0.018	67.996	0.001	0.001	0.000	0.000	0.000	0.000
184	A	234	PRO	0	-0.025	-0.029	69.404	0.000	0.000	0.000	0.000	0.000	0.000
185	A	235	GLY	0	-0.021	-0.010	71.169	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	236	GLU	-1	-0.995	-0.987	73.154	0.019	0.019	0.000	0.000	0.000	0.000
187	A	237	ALA	0	-0.014	-0.004	70.285	0.001	0.001	0.000	0.000	0.000	0.000
188	A	238	ARG	1	0.835	0.898	62.184	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	239	PRO	0	-0.024	-0.020	67.148	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	240	ALA	0	-0.022	-0.003	67.712	0.000	0.000	0.000	0.000	0.000	0.000
191	A	241	TYR	0	0.010	-0.009	58.796	0.000	0.000	0.000	0.000	0.000	0.000
192	A	242	ASP	-1	-0.939	-0.983	64.788	0.019	0.019	0.000	0.000	0.000	0.000
193	A	243	GLY	0	0.018	0.016	61.064	0.000	0.000	0.000	0.000	0.000	0.000
194	A	244	TYR	0	0.016	0.011	59.561	0.000	0.000	0.000	0.000	0.000	0.000
195	A	245	GLU	-1	-0.861	-0.916	59.433	0.018	0.018	0.000	0.000	0.000	0.000
196	A	246	ALA	0	-0.001	-0.005	59.555	0.000	0.000	0.000	0.000	0.000	0.000
197	A	247	SER	0	0.022	-0.013	55.506	0.000	0.000	0.000	0.000	0.000	0.000
198	A	248	ARG	1	0.811	0.886	54.868	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	249	GLN	0	-0.078	-0.052	55.128	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	250	ILE	0	0.044	0.028	51.414	0.000	0.000	0.000	0.000	0.000	0.000
201	A	251	ILE	0	-0.023	-0.009	49.622	0.001	0.001	0.000	0.000	0.000	0.000
202	A	252	MET	0	0.005	0.004	50.433	0.000	0.000	0.000	0.000	0.000	0.000
203	A	253	ASP	-1	-0.865	-0.914	51.997	0.024	0.024	0.000	0.000	0.000	0.000
204	A	254	ALA	0	-0.036	-0.023	47.158	0.000	0.000	0.000	0.000	0.000	0.000
205	A	255	GLU	-1	-0.976	-0.993	46.948	0.024	0.024	0.000	0.000	0.000	0.000
206	A	256	SER	0	0.012	0.017	47.551	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	257	ALA	0	-0.019	-0.012	47.128	0.000	0.000	0.000	0.000	0.000	0.000
208	A	258	LEU	0	-0.055	-0.044	41.565	0.001	0.001	0.000	0.000	0.000	0.000
209	A	259	GLU	-1	-0.978	-0.972	43.215	0.020	0.020	0.000	0.000	0.000	0.000
210	A	260	SER	0	-0.091	-0.057	44.900	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	261	TRP	0	-0.027	-0.017	36.903	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	262	THR	0	-0.023	-0.022	41.348	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	263	LEU	0	-0.037	-0.011	35.256	0.001	0.001	0.000	0.000	0.000	0.000
214	A	264	ASP	-1	-0.877	-0.899	38.786	0.028	0.028	0.000	0.000	0.000	0.000

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