FMO DATABASE

FMODB ID: 94552

Calculation Name: 1PVT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PVT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0G1

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	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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2990618.873186
FMO2-HF: Nuclear repulsion	2898426.581754
FMO2-HF: Total energy	-92192.291432
FMO2-MP2: Total energy	-92461.161447

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:2:GLY)

Summations of interaction energy for fragment #1(A:2: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.
2.571	5.719	1.799	-2.207	-2.74	-0.001

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.009

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	1	MET	0	0.040	0.035	3.819	-0.695	0.475	0.000	-0.533	-0.636	0.000
4	A	2	ARG	1	0.924	0.923	2.234	-0.080	0.800	1.759	-1.274	-1.366	0.001
5	A	3	GLU	-1	-0.882	-0.912	4.240	-0.587	-0.334	-0.001	-0.041	-0.211	0.000
6	A	4	THR	0	0.010	-0.009	6.054	0.727	0.727	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.005	0.003	7.902	0.265	0.265	0.000	0.000	0.000	0.000
8	A	6	ARG	1	0.932	0.964	5.524	1.371	1.371	0.000	0.000	0.000	0.000
9	A	7	GLU	-1	-0.854	-0.936	10.407	-0.186	-0.186	0.000	0.000	0.000	0.000
10	A	8	ILE	0	-0.021	-0.016	12.213	0.098	0.098	0.000	0.000	0.000	0.000
11	A	9	GLN	0	-0.062	-0.031	12.939	0.014	0.014	0.000	0.000	0.000	0.000
12	A	10	LYS	1	0.959	0.977	14.706	0.240	0.240	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.000	-0.003	16.484	0.039	0.039	0.000	0.000	0.000	0.000
14	A	12	ALA	0	-0.007	-0.001	18.027	0.028	0.028	0.000	0.000	0.000	0.000
15	A	13	TYR	0	0.026	0.008	19.300	0.023	0.023	0.000	0.000	0.000	0.000
16	A	14	TRP	0	-0.039	-0.025	19.804	0.023	0.023	0.000	0.000	0.000	0.000
17	A	15	LEU	0	0.012	0.010	22.538	0.015	0.015	0.000	0.000	0.000	0.000
18	A	16	ALA	0	-0.027	-0.015	24.008	0.012	0.012	0.000	0.000	0.000	0.000
19	A	17	ILE	0	-0.054	-0.012	25.040	0.011	0.011	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.801	0.880	26.414	0.088	0.088	0.000	0.000	0.000	0.000
21	A	19	GLY	0	0.009	0.008	28.790	0.007	0.007	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.035	-0.004	26.244	0.003	0.003	0.000	0.000	0.000	0.000
23	A	21	SER	0	-0.043	-0.018	26.043	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.903	-0.950	28.048	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	23	ALA	0	-0.034	-0.023	29.883	0.000	0.000	0.000	0.000	0.000	0.000
26	A	24	ASN	0	-0.031	-0.028	26.849	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	25	ALA	0	0.004	0.014	27.183	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	26	GLY	0	0.027	0.003	25.711	0.004	0.004	0.000	0.000	0.000	0.000
29	A	27	ASN	0	-0.062	-0.009	22.089	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	28	ILE	0	0.053	0.021	17.049	0.011	0.011	0.000	0.000	0.000	0.000
31	A	29	SER	0	0.003	0.005	17.252	0.001	0.001	0.000	0.000	0.000	0.000
32	A	30	VAL	0	0.011	0.010	12.533	0.024	0.024	0.000	0.000	0.000	0.000
33	A	31	ARG	1	0.842	0.918	14.309	0.021	0.021	0.000	0.000	0.000	0.000
34	A	32	LEU	0	-0.015	-0.034	8.635	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.882	-0.934	10.705	0.110	0.110	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.939	-0.963	6.812	0.778	0.778	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.800	0.854	8.733	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	36	PRO	0	-0.033	-0.017	6.727	0.026	0.026	0.000	0.000	0.000	0.000
39	A	37	GLU	-1	-0.853	-0.910	3.485	0.640	1.485	0.041	-0.359	-0.527	-0.002
40	A	38	GLY	0	0.004	0.024	6.095	0.036	0.036	0.000	0.000	0.000	0.000
41	A	39	TYR	0	-0.067	-0.054	8.016	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.931	-0.971	10.957	-0.146	-0.146	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.042	-0.004	13.717	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	42	LYS	1	0.935	0.979	16.729	0.124	0.124	0.000	0.000	0.000	0.000
45	A	43	SER	0	-0.020	-0.028	18.537	0.012	0.012	0.000	0.000	0.000	0.000
46	A	44	VAL	0	0.067	0.051	20.331	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	45	ASN	0	-0.037	-0.020	22.263	0.005	0.005	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.816	-0.916	24.983	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	47	TYR	0	-0.100	-0.057	22.628	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	48	GLY	0	-0.048	-0.002	27.150	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	49	PHE	0	-0.053	-0.051	26.708	0.003	0.003	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.915	-0.974	29.745	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	51	TYR	0	-0.087	-0.039	22.465	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	52	ASP	-1	-0.880	-0.941	27.785	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	53	GLY	0	0.028	0.025	25.384	0.004	0.004	0.000	0.000	0.000	0.000
56	A	54	PRO	0	0.005	-0.019	21.646	0.000	0.000	0.000	0.000	0.000	0.000
57	A	55	GLU	-1	-0.735	-0.813	17.752	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	56	MET	0	-0.059	-0.031	16.219	0.009	0.009	0.000	0.000	0.000	0.000
59	A	57	TYR	0	0.062	0.021	12.029	0.011	0.011	0.000	0.000	0.000	0.000
60	A	58	LEU	0	-0.003	0.014	13.625	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	59	LEU	0	0.023	0.014	9.426	0.004	0.004	0.000	0.000	0.000	0.000
62	A	60	ILE	0	-0.042	-0.026	13.925	0.035	0.035	0.000	0.000	0.000	0.000
63	A	61	THR	0	0.024	0.030	17.224	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	62	ALA	0	0.024	0.015	18.828	0.018	0.018	0.000	0.000	0.000	0.000
65	A	63	THR	0	-0.021	-0.005	20.681	0.007	0.007	0.000	0.000	0.000	0.000
66	A	64	GLY	0	-0.038	-0.011	24.446	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	65	SER	0	-0.054	-0.040	21.286	0.000	0.000	0.000	0.000	0.000	0.000
68	A	66	ARG	1	0.901	0.921	23.341	0.123	0.123	0.000	0.000	0.000	0.000
69	A	67	MET	0	0.061	0.043	21.442	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	68	ARG	1	0.928	0.956	21.781	0.098	0.098	0.000	0.000	0.000	0.000
71	A	69	GLU	-1	-0.762	-0.865	22.089	-0.124	-0.124	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.008	0.009	17.702	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	71	TYR	0	-0.086	-0.051	16.737	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	72	GLU	-1	-0.909	-0.926	17.069	-0.184	-0.184	0.000	0.000	0.000	0.000
75	A	73	ASP	-1	-0.837	-0.904	17.057	-0.238	-0.238	0.000	0.000	0.000	0.000
76	A	74	ASP	-1	-0.851	-0.929	11.589	-0.439	-0.439	0.000	0.000	0.000	0.000
77	A	75	SER	0	-0.041	-0.033	13.919	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	76	LYS	1	0.796	0.887	16.112	0.189	0.189	0.000	0.000	0.000	0.000
79	A	77	ILE	0	-0.033	-0.027	13.128	0.020	0.020	0.000	0.000	0.000	0.000
80	A	78	CYS	0	-0.024	0.005	14.453	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.016	0.023	9.185	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	80	LEU	0	-0.023	-0.017	13.136	0.041	0.041	0.000	0.000	0.000	0.000
83	A	81	HIS	1	0.841	0.937	14.778	0.055	0.055	0.000	0.000	0.000	0.000
84	A	82	VAL	0	-0.040	-0.028	16.253	0.008	0.008	0.000	0.000	0.000	0.000
85	A	83	LEU	0	0.028	0.009	19.390	0.012	0.012	0.000	0.000	0.000	0.000
86	A	84	PRO	0	0.055	0.037	21.728	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	85	GLY	0	0.041	0.044	25.201	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.931	0.940	27.935	0.034	0.034	0.000	0.000	0.000	0.000
89	A	87	HIS	0	-0.051	-0.032	24.801	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	88	TYR	0	0.046	0.040	20.173	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	89	GLU	-1	-0.847	-0.933	16.864	-0.074	-0.074	0.000	0.000	0.000	0.000
92	A	90	ILE	0	-0.055	-0.045	16.844	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	91	LEU	0	-0.030	-0.013	11.310	0.012	0.012	0.000	0.000	0.000	0.000
94	A	92	HIS	0	0.032	0.010	11.039	0.037	0.037	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.038	0.010	13.503	0.012	0.012	0.000	0.000	0.000	0.000
96	A	94	ASN	0	-0.012	-0.012	16.354	0.022	0.022	0.000	0.000	0.000	0.000
97	A	95	GLY	0	-0.026	-0.007	19.685	0.019	0.019	0.000	0.000	0.000	0.000
98	A	96	LYS	1	0.889	0.948	20.775	0.079	0.079	0.000	0.000	0.000	0.000
99	A	97	PRO	0	0.072	0.020	19.764	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	98	THR	0	0.012	0.003	21.579	0.019	0.019	0.000	0.000	0.000	0.000
101	A	99	SER	0	0.072	0.023	24.023	0.003	0.003	0.000	0.000	0.000	0.000
102	A	100	GLU	-1	-0.818	-0.870	25.066	-0.097	-0.097	0.000	0.000	0.000	0.000
103	A	101	PHE	0	0.011	0.002	20.925	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	102	PRO	0	0.038	0.016	24.147	0.000	0.000	0.000	0.000	0.000	0.000
105	A	103	THR	0	-0.052	-0.030	26.567	0.003	0.003	0.000	0.000	0.000	0.000
106	A	104	HIS	1	0.840	0.877	21.344	0.126	0.126	0.000	0.000	0.000	0.000
107	A	105	LEU	0	-0.003	0.017	22.266	0.001	0.001	0.000	0.000	0.000	0.000
108	A	106	MET	0	-0.008	0.007	23.555	0.007	0.007	0.000	0.000	0.000	0.000
109	A	107	ILE	0	0.015	0.013	23.732	0.006	0.006	0.000	0.000	0.000	0.000
110	A	108	HIS	0	-0.001	-0.010	18.217	0.018	0.018	0.000	0.000	0.000	0.000
111	A	109	ALA	0	-0.030	-0.007	21.842	0.009	0.009	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.872	0.904	23.429	0.023	0.023	0.000	0.000	0.000	0.000
113	A	111	PHE	0	0.014	0.013	21.646	0.008	0.008	0.000	0.000	0.000	0.000
114	A	112	LYS	1	0.859	0.923	16.876	0.015	0.015	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.867	-0.906	21.403	0.003	0.003	0.000	0.000	0.000	0.000
116	A	114	MET	0	-0.011	-0.004	24.798	0.009	0.009	0.000	0.000	0.000	0.000
117	A	115	ASN	0	-0.071	-0.054	24.300	0.001	0.001	0.000	0.000	0.000	0.000
118	A	116	PRO	0	0.069	0.033	20.056	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	117	GLU	-1	-0.853	-0.908	18.731	0.050	0.050	0.000	0.000	0.000	0.000
120	A	118	LYS	1	0.831	0.939	18.593	0.014	0.014	0.000	0.000	0.000	0.000
121	A	119	LYS	1	0.965	1.013	11.262	0.230	0.230	0.000	0.000	0.000	0.000
122	A	120	ALA	0	-0.046	-0.007	16.284	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	121	ILE	0	-0.002	-0.001	17.913	0.023	0.023	0.000	0.000	0.000	0.000
124	A	122	VAL	0	-0.011	0.003	20.162	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	123	HIS	1	0.815	0.902	22.304	0.104	0.104	0.000	0.000	0.000	0.000
126	A	124	THR	0	0.042	0.005	25.472	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	125	HIS	0	-0.048	-0.030	27.588	0.011	0.011	0.000	0.000	0.000	0.000
128	A	126	PRO	0	0.024	0.031	29.896	0.000	0.000	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.117	0.059	32.210	0.004	0.004	0.000	0.000	0.000	0.000
130	A	128	ASN	0	-0.050	-0.020	35.539	0.007	0.007	0.000	0.000	0.000	0.000
131	A	129	LEU	0	0.022	0.003	32.476	0.003	0.003	0.000	0.000	0.000	0.000
132	A	130	LEU	0	-0.050	-0.019	34.159	0.002	0.002	0.000	0.000	0.000	0.000
133	A	131	THR	0	-0.057	-0.049	37.250	0.003	0.003	0.000	0.000	0.000	0.000
134	A	132	LEU	0	-0.009	-0.004	38.845	0.003	0.003	0.000	0.000	0.000	0.000
135	A	133	MET	0	-0.027	0.024	34.950	0.002	0.002	0.000	0.000	0.000	0.000
136	A	134	ASN	0	-0.049	-0.044	40.619	0.002	0.002	0.000	0.000	0.000	0.000
137	A	135	LEU	0	-0.041	-0.002	43.442	0.001	0.001	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.882	-0.949	45.753	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	137	GLU	-1	-0.948	-0.957	47.446	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	138	PHE	0	-0.012	-0.025	38.585	0.000	0.000	0.000	0.000	0.000	0.000
141	A	139	GLN	0	0.021	-0.012	41.253	0.000	0.000	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.928	-0.962	43.980	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	141	LEU	0	0.004	0.010	43.673	0.001	0.001	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.013	0.002	37.867	0.000	0.000	0.000	0.000	0.000	0.000
145	A	143	PRO	0	0.025	0.019	40.164	0.000	0.000	0.000	0.000	0.000	0.000
146	A	144	LYS	1	0.952	0.974	41.676	0.016	0.016	0.000	0.000	0.000	0.000
147	A	145	MET	0	0.006	0.004	37.549	0.000	0.000	0.000	0.000	0.000	0.000
148	A	146	MET	0	-0.004	-0.007	35.261	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	147	LYS	1	0.890	0.950	37.616	0.011	0.011	0.000	0.000	0.000	0.000
150	A	148	ILE	0	-0.036	0.012	38.867	0.002	0.002	0.000	0.000	0.000	0.000
151	A	149	HIS	0	-0.006	-0.016	33.547	0.002	0.002	0.000	0.000	0.000	0.000
152	A	150	PRO	0	0.007	-0.004	35.622	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	151	GLU	-1	-0.783	-0.894	30.928	-0.035	-0.035	0.000	0.000	0.000	0.000
154	A	152	VAL	0	0.005	0.022	31.422	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	153	LEU	0	0.020	-0.003	32.430	0.001	0.001	0.000	0.000	0.000	0.000
156	A	154	ILE	0	-0.025	-0.007	29.108	0.002	0.002	0.000	0.000	0.000	0.000
157	A	155	PHE	0	0.037	0.024	24.390	0.003	0.003	0.000	0.000	0.000	0.000
158	A	156	PHE	0	-0.069	-0.038	28.546	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	157	PRO	0	-0.002	0.012	30.406	0.001	0.001	0.000	0.000	0.000	0.000
160	A	158	GLN	0	-0.014	-0.011	31.324	0.002	0.002	0.000	0.000	0.000	0.000
161	A	159	GLY	0	0.004	0.017	33.649	0.000	0.000	0.000	0.000	0.000	0.000
162	A	160	ILE	0	0.002	-0.023	32.138	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	161	SER	0	-0.057	-0.032	34.009	0.002	0.002	0.000	0.000	0.000	0.000
164	A	162	VAL	0	0.014	0.022	34.681	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	163	VAL	0	-0.039	-0.017	33.667	0.002	0.002	0.000	0.000	0.000	0.000
166	A	164	GLU	-1	-0.786	-0.895	36.612	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	165	PHE	0	-0.012	-0.006	32.748	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.842	-0.908	37.184	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	167	LYS	1	0.843	0.900	36.078	0.033	0.033	0.000	0.000	0.000	0.000
170	A	168	PRO	0	0.018	-0.010	33.276	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	169	GLY	0	-0.004	0.006	29.463	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	170	SER	0	0.028	0.026	30.162	0.001	0.001	0.000	0.000	0.000	0.000
173	A	171	VAL	0	0.079	0.023	29.518	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	172	GLU	-1	-0.794	-0.890	31.213	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	173	LEU	0	0.024	0.035	30.962	0.001	0.001	0.000	0.000	0.000	0.000
176	A	174	GLY	0	0.013	0.016	29.221	0.000	0.000	0.000	0.000	0.000	0.000
177	A	175	LEU	0	0.003	-0.005	29.916	0.002	0.002	0.000	0.000	0.000	0.000
178	A	176	LYS	1	0.791	0.884	32.077	0.034	0.034	0.000	0.000	0.000	0.000
179	A	177	THR	0	-0.022	-0.036	28.902	0.001	0.001	0.000	0.000	0.000	0.000
180	A	178	VAL	0	-0.016	-0.015	27.773	0.001	0.001	0.000	0.000	0.000	0.000
181	A	179	GLU	-1	-0.907	-0.946	30.299	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.866	0.937	33.845	0.031	0.031	0.000	0.000	0.000	0.000
183	A	181	SER	0	-0.069	-0.034	28.478	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	182	GLU	-1	-0.892	-0.936	29.646	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	183	GLY	0	0.006	0.009	28.928	0.002	0.002	0.000	0.000	0.000	0.000
186	A	184	LYS	1	0.850	0.929	29.751	0.022	0.022	0.000	0.000	0.000	0.000
187	A	185	ASP	-1	-0.814	-0.913	25.915	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	186	ALA	0	-0.013	-0.019	26.948	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	187	VAL	0	-0.036	0.002	29.062	0.005	0.005	0.000	0.000	0.000	0.000
190	A	188	LEU	0	0.021	0.002	30.852	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	189	TRP	0	-0.015	-0.016	28.138	0.001	0.001	0.000	0.000	0.000	0.000
192	A	190	ASP	-1	-0.777	-0.898	34.273	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	191	LYS	1	0.916	0.948	37.809	0.034	0.034	0.000	0.000	0.000	0.000
194	A	192	HIS	1	0.740	0.862	33.742	0.048	0.048	0.000	0.000	0.000	0.000
195	A	193	GLY	0	0.054	0.024	31.915	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	194	VAL	0	-0.015	-0.005	28.563	0.005	0.005	0.000	0.000	0.000	0.000
197	A	195	VAL	0	-0.001	-0.011	25.505	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	196	ALA	0	0.009	0.013	24.550	0.009	0.009	0.000	0.000	0.000	0.000
199	A	197	PHE	0	0.032	-0.006	22.243	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.056	0.014	20.832	0.005	0.005	0.000	0.000	0.000	0.000
201	A	199	LYS	1	0.839	0.904	17.780	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	200	ASP	-1	-0.876	-0.961	14.213	-0.105	-0.105	0.000	0.000	0.000	0.000
203	A	201	VAL	0	-0.008	-0.009	14.162	0.015	0.015	0.000	0.000	0.000	0.000
204	A	202	ALA	0	0.008	0.000	16.033	0.017	0.017	0.000	0.000	0.000	0.000
205	A	203	GLU	-1	-0.765	-0.846	17.752	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	204	ALA	0	-0.047	-0.018	19.832	0.010	0.010	0.000	0.000	0.000	0.000
207	A	205	TYR	0	-0.070	-0.086	20.584	0.004	0.004	0.000	0.000	0.000	0.000
208	A	206	ASP	-1	-0.866	-0.939	21.982	-0.071	-0.071	0.000	0.000	0.000	0.000
209	A	207	ARG	1	0.742	0.868	23.308	0.051	0.051	0.000	0.000	0.000	0.000
210	A	208	VAL	0	-0.023	-0.007	25.146	0.005	0.005	0.000	0.000	0.000	0.000
211	A	209	GLU	-1	-0.751	-0.825	25.258	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	210	ILE	0	-0.019	0.008	27.736	0.006	0.006	0.000	0.000	0.000	0.000
213	A	211	LEU	0	-0.017	-0.012	29.879	0.005	0.005	0.000	0.000	0.000	0.000
214	A	212	GLU	-1	-0.736	-0.886	30.929	-0.053	-0.053	0.000	0.000	0.000	0.000
215	A	213	LYS	1	0.827	0.911	31.770	0.043	0.043	0.000	0.000	0.000	0.000
216	A	214	ALA	0	-0.022	-0.010	34.094	0.003	0.003	0.000	0.000	0.000	0.000
217	A	215	ALA	0	0.037	0.009	35.743	0.003	0.003	0.000	0.000	0.000	0.000
218	A	216	GLU	-1	-0.903	-0.950	35.945	-0.046	-0.046	0.000	0.000	0.000	0.000
219	A	217	ILE	0	-0.048	-0.031	37.036	0.003	0.003	0.000	0.000	0.000	0.000
220	A	218	LEU	0	-0.009	-0.011	40.080	0.002	0.002	0.000	0.000	0.000	0.000
221	A	219	LEU	0	0.043	0.007	40.403	0.002	0.002	0.000	0.000	0.000	0.000
222	A	220	ARG	1	0.942	0.996	42.491	0.032	0.032	0.000	0.000	0.000	0.000
223	A	221	VAL	0	-0.021	-0.015	44.207	0.002	0.002	0.000	0.000	0.000	0.000
224	A	222	LEU	0	0.021	0.008	45.464	0.002	0.002	0.000	0.000	0.000	0.000
225	A	223	SER	0	-0.060	-0.028	46.190	0.001	0.001	0.000	0.000	0.000	0.000
226	A	224	LEU	0	-0.076	-0.039	48.262	0.000	0.000	0.000	0.000	0.000	0.000
227	A	225	GLY	0	-0.024	-0.002	50.983	0.001	0.001	0.000	0.000	0.000	0.000
228	A	226	ARG	1	0.890	0.939	50.346	0.018	0.018	0.000	0.000	0.000	0.000
229	A	227	ASN	0	0.021	-0.020	46.875	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	PRO	0	-0.077	-0.041	48.645	0.000	0.000	0.000	0.000	0.000	0.000
231	A	229	THR	0	0.042	0.051	48.828	0.000	0.000	0.000	0.000	0.000	0.000
232	A	230	GLY	0	0.020	0.025	49.726	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)