FMO DATABASE

FMODB ID: ZVJJN

Calculation Name: 3FPP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FPP

Chain ID: A

ChEMBL ID:

UniProt ID: P75830

Base Structure: X-ray

Registration Date: 2023-09-24

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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2640655.073817
FMO2-HF: Nuclear repulsion	2538967.443485
FMO2-HF: Total energy	-101687.630332
FMO2-MP2: Total energy	-101985.650624

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:43:PRO)

Summations of interaction energy for fragment #1(A:43:PRO)

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.
-7.589	-3.842	10.061	-4.855	-8.953	-0.012

Interaction energy analysis for fragmet #1(A:43:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / 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	45	ASP	-1	-0.766	-0.880	3.878	-2.523	-0.365	-0.022	-1.223	-0.913	0.004
4	A	46	LEU	0	0.000	0.007	7.064	0.353	0.353	0.000	0.000	0.000	0.000
5	A	47	GLN	0	-0.121	-0.059	9.715	-0.037	-0.037	0.000	0.000	0.000	0.000
6	A	48	GLN	0	0.033	0.013	13.142	0.058	0.058	0.000	0.000	0.000	0.000
7	A	49	SER	0	-0.019	-0.031	16.813	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	50	VAL	0	-0.010	-0.001	20.180	0.016	0.016	0.000	0.000	0.000	0.000
9	A	51	LEU	0	-0.049	-0.026	23.664	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	52	ALA	0	0.037	0.019	26.834	0.005	0.005	0.000	0.000	0.000	0.000
11	A	53	THR	0	0.016	0.012	30.054	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	54	GLY	0	0.002	-0.001	33.794	0.000	0.000	0.000	0.000	0.000	0.000
13	A	55	LYS	1	0.779	0.878	34.963	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	56	LEU	0	-0.001	0.008	37.583	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	57	ASP	-1	-0.775	-0.891	39.739	0.004	0.004	0.000	0.000	0.000	0.000
16	A	58	ALA	0	0.060	0.030	41.377	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	59	LEU	0	-0.027	0.006	40.135	0.001	0.001	0.000	0.000	0.000	0.000
18	A	60	ARG	1	0.917	0.951	42.645	0.012	0.012	0.000	0.000	0.000	0.000
19	A	61	LYS	1	0.908	0.944	46.096	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	62	VAL	0	0.004	0.004	48.769	0.000	0.000	0.000	0.000	0.000	0.000
21	A	63	ASP	-1	-0.814	-0.886	52.080	0.001	0.001	0.000	0.000	0.000	0.000
22	A	64	VAL	0	-0.009	0.000	55.196	0.000	0.000	0.000	0.000	0.000	0.000
23	A	65	GLY	0	0.091	0.042	58.412	0.001	0.001	0.000	0.000	0.000	0.000
24	A	66	ALA	0	-0.029	-0.028	61.181	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	67	GLN	0	-0.029	-0.014	63.211	0.001	0.001	0.000	0.000	0.000	0.000
26	A	68	VAL	0	0.032	0.023	66.411	0.000	0.000	0.000	0.000	0.000	0.000
27	A	69	SER	0	-0.033	-0.026	69.263	0.001	0.001	0.000	0.000	0.000	0.000
28	A	70	GLY	0	0.032	0.020	71.939	0.000	0.000	0.000	0.000	0.000	0.000
29	A	71	GLN	0	-0.009	-0.001	72.623	0.000	0.000	0.000	0.000	0.000	0.000
30	A	72	LEU	0	0.015	0.010	66.331	0.000	0.000	0.000	0.000	0.000	0.000
31	A	73	LYS	1	0.814	0.884	70.931	0.001	0.001	0.000	0.000	0.000	0.000
32	A	74	THR	0	-0.005	-0.003	70.824	0.000	0.000	0.000	0.000	0.000	0.000
33	A	75	LEU	0	-0.026	-0.011	63.708	0.000	0.000	0.000	0.000	0.000	0.000
34	A	76	SER	0	-0.053	-0.038	65.694	0.000	0.000	0.000	0.000	0.000	0.000
35	A	77	VAL	0	-0.024	-0.003	60.750	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	78	ALA	0	-0.001	-0.007	61.751	0.001	0.001	0.000	0.000	0.000	0.000
37	A	79	ILE	0	-0.021	-0.021	55.907	0.000	0.000	0.000	0.000	0.000	0.000
38	A	80	GLY	0	-0.004	0.005	55.238	0.000	0.000	0.000	0.000	0.000	0.000
39	A	81	ASP	-1	-0.850	-0.911	56.302	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	82	LYS	1	0.795	0.885	52.331	0.009	0.009	0.000	0.000	0.000	0.000
41	A	83	VAL	0	-0.026	-0.004	55.587	0.000	0.000	0.000	0.000	0.000	0.000
42	A	84	LYS	1	0.961	0.966	55.345	0.011	0.011	0.000	0.000	0.000	0.000
43	A	85	LYS	1	0.857	0.903	54.495	0.011	0.011	0.000	0.000	0.000	0.000
44	A	86	ASP	-1	-0.831	-0.902	56.611	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	87	GLN	0	0.009	0.018	59.672	0.000	0.000	0.000	0.000	0.000	0.000
46	A	88	LEU	0	0.001	-0.004	61.575	0.000	0.000	0.000	0.000	0.000	0.000
47	A	89	LEU	0	-0.019	-0.011	59.091	0.000	0.000	0.000	0.000	0.000	0.000
48	A	90	GLY	0	0.035	0.011	63.527	0.000	0.000	0.000	0.000	0.000	0.000
49	A	91	VAL	0	-0.054	-0.017	66.852	0.000	0.000	0.000	0.000	0.000	0.000
50	A	92	ILE	0	-0.006	-0.006	67.671	0.000	0.000	0.000	0.000	0.000	0.000
51	A	93	ASP	-1	-0.814	-0.916	71.403	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	94	PRO	0	-0.002	0.021	74.479	0.000	0.000	0.000	0.000	0.000	0.000
53	A	95	GLU	-1	-0.878	-0.937	75.862	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	96	GLN	0	-0.007	-0.010	78.312	0.000	0.000	0.000	0.000	0.000	0.000
55	A	97	ALA	0	0.038	0.018	75.669	0.000	0.000	0.000	0.000	0.000	0.000
56	A	98	GLU	-1	-0.835	-0.929	77.447	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	99	ASN	0	-0.061	-0.034	79.878	0.000	0.000	0.000	0.000	0.000	0.000
58	A	100	GLN	0	-0.015	-0.020	79.006	0.000	0.000	0.000	0.000	0.000	0.000
59	A	101	ILE	0	-0.011	0.008	76.990	0.000	0.000	0.000	0.000	0.000	0.000
60	A	102	LYS	1	0.899	0.946	81.245	0.003	0.003	0.000	0.000	0.000	0.000
61	A	103	GLU	-1	-0.879	-0.911	83.409	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	104	VAL	0	0.016	0.015	81.073	0.000	0.000	0.000	0.000	0.000	0.000
63	A	105	GLU	-1	-0.912	-0.970	83.122	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	106	ALA	0	-0.010	-0.008	85.533	0.000	0.000	0.000	0.000	0.000	0.000
65	A	107	THR	0	-0.005	-0.009	86.454	0.000	0.000	0.000	0.000	0.000	0.000
66	A	108	LEU	0	-0.032	-0.017	84.004	0.000	0.000	0.000	0.000	0.000	0.000
67	A	109	MET	0	-0.060	-0.044	87.359	0.000	0.000	0.000	0.000	0.000	0.000
68	A	110	GLU	-1	-0.859	-0.898	90.606	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	111	LEU	0	0.061	0.018	87.602	0.000	0.000	0.000	0.000	0.000	0.000
70	A	112	ARG	1	0.916	0.965	89.579	0.004	0.004	0.000	0.000	0.000	0.000
71	A	113	ALA	0	0.000	0.003	91.802	0.000	0.000	0.000	0.000	0.000	0.000
72	A	114	GLN	0	-0.045	-0.042	94.057	0.000	0.000	0.000	0.000	0.000	0.000
73	A	115	ARG	1	0.840	0.898	90.790	0.005	0.005	0.000	0.000	0.000	0.000
74	A	116	GLN	0	-0.036	-0.015	94.495	0.000	0.000	0.000	0.000	0.000	0.000
75	A	117	GLN	0	0.002	0.011	97.239	0.000	0.000	0.000	0.000	0.000	0.000
76	A	118	ALA	0	0.046	0.026	96.103	0.000	0.000	0.000	0.000	0.000	0.000
77	A	119	GLU	-1	-0.829	-0.920	95.760	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	120	ALA	0	-0.056	-0.018	98.551	0.000	0.000	0.000	0.000	0.000	0.000
79	A	121	GLU	-1	-0.810	-0.896	100.882	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	122	LEU	0	-0.026	-0.007	96.930	0.000	0.000	0.000	0.000	0.000	0.000
81	A	123	LYS	1	0.841	0.898	99.240	0.004	0.004	0.000	0.000	0.000	0.000
82	A	124	LEU	0	0.008	0.012	103.383	0.000	0.000	0.000	0.000	0.000	0.000
83	A	125	ALA	0	0.061	0.024	103.415	0.000	0.000	0.000	0.000	0.000	0.000
84	A	126	ARG	1	0.946	0.965	98.639	0.005	0.005	0.000	0.000	0.000	0.000
85	A	127	VAL	0	-0.036	-0.008	104.604	0.000	0.000	0.000	0.000	0.000	0.000
86	A	128	THR	0	-0.043	-0.027	107.974	0.000	0.000	0.000	0.000	0.000	0.000
87	A	129	TYR	0	0.068	0.047	104.867	0.000	0.000	0.000	0.000	0.000	0.000
88	A	130	SER	0	0.012	-0.003	106.760	0.000	0.000	0.000	0.000	0.000	0.000
89	A	131	ARG	1	0.891	0.945	108.819	0.003	0.003	0.000	0.000	0.000	0.000
90	A	132	GLN	0	0.063	0.029	111.381	0.000	0.000	0.000	0.000	0.000	0.000
91	A	133	GLN	0	0.056	0.027	106.618	0.000	0.000	0.000	0.000	0.000	0.000
92	A	134	ARG	1	0.907	0.950	111.067	0.004	0.004	0.000	0.000	0.000	0.000
93	A	135	LEU	0	0.028	0.014	113.848	0.000	0.000	0.000	0.000	0.000	0.000
94	A	136	ALA	0	0.030	0.025	113.391	0.000	0.000	0.000	0.000	0.000	0.000
95	A	137	GLN	0	-0.051	-0.029	111.696	0.000	0.000	0.000	0.000	0.000	0.000
96	A	138	THR	0	-0.066	-0.032	116.365	0.000	0.000	0.000	0.000	0.000	0.000
97	A	139	GLN	0	-0.026	-0.010	118.956	0.000	0.000	0.000	0.000	0.000	0.000
98	A	140	ALA	0	0.004	-0.001	119.069	0.000	0.000	0.000	0.000	0.000	0.000
99	A	141	VAL	0	-0.035	-0.007	114.507	0.000	0.000	0.000	0.000	0.000	0.000
100	A	142	SER	0	-0.001	0.003	116.179	0.000	0.000	0.000	0.000	0.000	0.000
101	A	143	GLN	0	0.004	-0.002	111.931	0.000	0.000	0.000	0.000	0.000	0.000
102	A	144	GLN	0	0.020	0.019	110.855	0.000	0.000	0.000	0.000	0.000	0.000
103	A	145	ASP	-1	-0.876	-0.938	111.304	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	146	LEU	0	-0.030	-0.019	108.524	0.000	0.000	0.000	0.000	0.000	0.000
105	A	147	ASP	-1	-0.838	-0.919	107.452	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	148	ASN	0	-0.012	0.008	106.474	0.000	0.000	0.000	0.000	0.000	0.000
107	A	149	ALA	0	0.004	0.008	106.744	0.000	0.000	0.000	0.000	0.000	0.000
108	A	150	ALA	0	-0.011	-0.016	104.223	0.000	0.000	0.000	0.000	0.000	0.000
109	A	151	THR	0	-0.046	-0.041	102.198	0.000	0.000	0.000	0.000	0.000	0.000
110	A	152	GLU	-1	-0.821	-0.909	101.691	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	153	MET	0	-0.063	-0.021	100.351	0.000	0.000	0.000	0.000	0.000	0.000
112	A	154	ALA	0	-0.009	0.001	97.958	0.000	0.000	0.000	0.000	0.000	0.000
113	A	155	VAL	0	0.015	0.009	97.268	0.000	0.000	0.000	0.000	0.000	0.000
114	A	156	LYS	1	0.819	0.895	97.572	0.003	0.003	0.000	0.000	0.000	0.000
115	A	157	GLN	0	-0.031	-0.032	95.116	0.000	0.000	0.000	0.000	0.000	0.000
116	A	158	ALA	0	0.005	0.005	93.173	0.000	0.000	0.000	0.000	0.000	0.000
117	A	159	GLN	0	-0.036	-0.005	93.152	0.000	0.000	0.000	0.000	0.000	0.000
118	A	160	ILE	0	-0.008	-0.012	91.808	0.000	0.000	0.000	0.000	0.000	0.000
119	A	161	GLY	0	0.012	0.018	89.965	0.000	0.000	0.000	0.000	0.000	0.000
120	A	162	THR	0	-0.010	-0.010	88.808	0.000	0.000	0.000	0.000	0.000	0.000
121	A	163	ILE	0	0.029	0.010	89.001	0.000	0.000	0.000	0.000	0.000	0.000
122	A	164	ASP	-1	-0.789	-0.885	87.527	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	165	ALA	0	0.005	0.012	84.754	0.000	0.000	0.000	0.000	0.000	0.000
124	A	166	GLN	0	-0.043	-0.019	84.271	0.000	0.000	0.000	0.000	0.000	0.000
125	A	167	ILE	0	0.015	0.015	85.166	0.000	0.000	0.000	0.000	0.000	0.000
126	A	168	LYS	1	0.816	0.896	81.040	0.005	0.005	0.000	0.000	0.000	0.000
127	A	169	ARG	1	0.960	0.979	80.435	0.003	0.003	0.000	0.000	0.000	0.000
128	A	170	ASN	0	-0.013	-0.028	80.546	0.000	0.000	0.000	0.000	0.000	0.000
129	A	171	GLN	0	-0.042	-0.014	77.060	0.000	0.000	0.000	0.000	0.000	0.000
130	A	172	ALA	0	0.027	0.016	76.292	0.000	0.000	0.000	0.000	0.000	0.000
131	A	173	SER	0	-0.009	-0.007	76.567	0.000	0.000	0.000	0.000	0.000	0.000
132	A	174	LEU	0	0.005	0.007	78.560	0.000	0.000	0.000	0.000	0.000	0.000
133	A	175	ASP	-1	-0.848	-0.925	74.015	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	176	THR	0	-0.041	-0.019	73.206	0.000	0.000	0.000	0.000	0.000	0.000
135	A	177	ALA	0	-0.008	0.003	73.950	0.000	0.000	0.000	0.000	0.000	0.000
136	A	178	LYS	1	0.804	0.880	72.301	0.006	0.006	0.000	0.000	0.000	0.000
137	A	179	THR	0	0.044	0.005	69.550	0.000	0.000	0.000	0.000	0.000	0.000
138	A	180	ASN	0	-0.032	-0.016	70.157	0.000	0.000	0.000	0.000	0.000	0.000
139	A	181	LEU	0	-0.002	0.009	71.838	0.000	0.000	0.000	0.000	0.000	0.000
140	A	182	ASP	-1	-0.808	-0.870	68.468	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	183	TYR	0	-0.015	-0.010	66.060	0.000	0.000	0.000	0.000	0.000	0.000
142	A	184	THR	0	-0.077	-0.039	68.081	0.000	0.000	0.000	0.000	0.000	0.000
143	A	185	ARG	1	0.849	0.918	67.995	0.004	0.004	0.000	0.000	0.000	0.000
144	A	186	ILE	0	0.042	0.026	62.625	0.000	0.000	0.000	0.000	0.000	0.000
145	A	187	VAL	0	0.028	0.012	61.464	0.000	0.000	0.000	0.000	0.000	0.000
146	A	188	ALA	0	0.014	0.012	57.130	0.000	0.000	0.000	0.000	0.000	0.000
147	A	189	PRO	0	0.002	0.008	54.928	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	190	MET	0	-0.085	-0.047	49.437	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	191	ALA	0	0.005	0.003	51.853	0.000	0.000	0.000	0.000	0.000	0.000
150	A	192	GLY	0	0.006	0.000	51.097	0.000	0.000	0.000	0.000	0.000	0.000
151	A	193	GLU	-1	-0.834	-0.904	50.943	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	194	VAL	0	-0.009	-0.009	53.056	0.001	0.001	0.000	0.000	0.000	0.000
153	A	195	THR	0	-0.016	-0.006	50.857	0.000	0.000	0.000	0.000	0.000	0.000
154	A	196	GLN	0	-0.014	-0.021	53.598	0.001	0.001	0.000	0.000	0.000	0.000
155	A	197	ILE	0	-0.004	-0.001	56.381	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	198	THR	0	-0.074	-0.039	58.047	0.001	0.001	0.000	0.000	0.000	0.000
157	A	199	THR	0	-0.025	-0.005	61.118	0.001	0.001	0.000	0.000	0.000	0.000
158	A	200	LEU	0	-0.002	-0.010	64.193	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	201	GLN	0	0.061	0.024	66.728	0.000	0.000	0.000	0.000	0.000	0.000
160	A	202	GLY	0	-0.022	0.002	69.757	0.000	0.000	0.000	0.000	0.000	0.000
161	A	203	GLN	0	0.029	0.026	67.246	0.000	0.000	0.000	0.000	0.000	0.000
162	A	204	THR	0	-0.018	-0.013	71.248	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	205	VAL	0	-0.004	0.005	67.317	0.000	0.000	0.000	0.000	0.000	0.000
164	A	206	ILE	0	0.021	-0.011	69.142	0.000	0.000	0.000	0.000	0.000	0.000
165	A	207	ALA	0	0.048	0.026	66.492	0.000	0.000	0.000	0.000	0.000	0.000
166	A	208	ALA	0	-0.043	-0.008	67.115	0.000	0.000	0.000	0.000	0.000	0.000
167	A	209	GLN	0	0.005	-0.003	67.409	0.000	0.000	0.000	0.000	0.000	0.000
168	A	210	GLN	0	-0.054	-0.034	61.106	0.001	0.001	0.000	0.000	0.000	0.000
169	A	211	ALA	0	0.031	0.031	60.594	0.000	0.000	0.000	0.000	0.000	0.000
170	A	212	PRO	0	-0.009	0.007	61.602	0.000	0.000	0.000	0.000	0.000	0.000
171	A	213	ASN	0	-0.028	-0.019	56.291	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	214	ILE	0	0.014	0.023	60.501	0.000	0.000	0.000	0.000	0.000	0.000
173	A	215	LEU	0	0.043	0.013	58.647	0.000	0.000	0.000	0.000	0.000	0.000
174	A	216	THR	0	-0.048	-0.017	53.145	0.000	0.000	0.000	0.000	0.000	0.000
175	A	217	LEU	0	0.007	0.003	53.310	0.000	0.000	0.000	0.000	0.000	0.000
176	A	218	ALA	0	0.044	0.002	48.104	0.000	0.000	0.000	0.000	0.000	0.000
177	A	219	ASP	-1	-0.883	-0.925	46.007	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	220	MET	0	0.034	0.005	45.250	0.001	0.001	0.000	0.000	0.000	0.000
179	A	221	SER	0	-0.007	-0.015	44.459	0.000	0.000	0.000	0.000	0.000	0.000
180	A	222	ALA	0	-0.031	-0.014	39.733	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	223	MET	0	-0.027	0.012	39.547	0.002	0.002	0.000	0.000	0.000	0.000
182	A	224	LEU	0	-0.027	-0.020	36.952	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	225	VAL	0	0.002	0.001	33.402	0.003	0.003	0.000	0.000	0.000	0.000
184	A	226	LYS	1	0.848	0.913	34.237	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	227	ALA	0	0.004	-0.005	30.864	0.002	0.002	0.000	0.000	0.000	0.000
186	A	228	GLN	0	-0.021	-0.004	32.335	0.001	0.001	0.000	0.000	0.000	0.000
187	A	229	VAL	0	-0.006	-0.003	26.655	0.003	0.003	0.000	0.000	0.000	0.000
188	A	230	SER	0	0.052	0.030	28.702	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	231	GLU	-1	-0.870	-0.960	28.881	0.054	0.054	0.000	0.000	0.000	0.000
190	A	232	ALA	0	-0.056	-0.020	26.915	0.002	0.002	0.000	0.000	0.000	0.000
191	A	233	ASP	-1	-0.881	-0.967	23.688	0.081	0.081	0.000	0.000	0.000	0.000
192	A	234	VAL	0	0.003	0.014	24.380	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	235	ILE	0	0.006	0.010	23.500	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	236	HIS	0	0.017	0.010	20.178	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	237	LEU	0	-0.006	0.011	21.294	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	238	LYS	1	0.812	0.886	20.886	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	239	PRO	0	0.010	0.005	24.106	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	240	GLY	0	0.010	0.009	24.176	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	241	GLN	0	-0.074	-0.030	20.139	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	242	LYS	1	0.788	0.864	17.087	0.073	0.073	0.000	0.000	0.000	0.000
201	A	243	ALA	0	0.033	0.016	23.479	0.000	0.000	0.000	0.000	0.000	0.000
202	A	244	TRP	0	0.044	0.036	23.413	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	245	PHE	0	-0.028	-0.020	28.241	0.008	0.008	0.000	0.000	0.000	0.000
204	A	246	THR	0	0.002	0.007	31.144	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	247	VAL	0	0.072	0.018	33.944	0.002	0.002	0.000	0.000	0.000	0.000
206	A	248	LEU	0	0.019	0.022	36.903	0.001	0.001	0.000	0.000	0.000	0.000
207	A	249	GLY	0	-0.022	-0.003	38.906	0.001	0.001	0.000	0.000	0.000	0.000
208	A	250	ASP	-1	-0.807	-0.910	37.819	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	251	GLN	0	-0.055	-0.045	35.035	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	252	LEU	0	-0.058	-0.042	32.168	0.001	0.001	0.000	0.000	0.000	0.000
211	A	253	THR	0	-0.025	0.000	33.835	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	254	ARG	1	0.806	0.903	26.408	0.033	0.033	0.000	0.000	0.000	0.000
213	A	255	TYR	0	0.040	0.027	32.024	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	256	GLU	-1	-0.833	-0.925	26.835	-0.043	-0.043	0.000	0.000	0.000	0.000
215	A	257	GLY	0	-0.026	-0.017	28.498	0.001	0.001	0.000	0.000	0.000	0.000
216	A	258	GLN	0	-0.017	0.010	25.987	0.006	0.006	0.000	0.000	0.000	0.000
217	A	259	ILE	0	-0.025	-0.015	25.807	0.003	0.003	0.000	0.000	0.000	0.000
218	A	260	LYS	1	0.814	0.893	27.850	0.025	0.025	0.000	0.000	0.000	0.000
219	A	261	ASP	-1	-0.805	-0.881	30.406	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	262	VAL	0	-0.010	-0.009	28.816	0.002	0.002	0.000	0.000	0.000	0.000
221	A	263	LEU	0	-0.015	0.007	32.235	0.000	0.000	0.000	0.000	0.000	0.000
222	A	264	PRO	0	0.003	-0.001	34.744	0.003	0.003	0.000	0.000	0.000	0.000
223	A	265	THR	0	-0.036	-0.019	35.750	0.002	0.002	0.000	0.000	0.000	0.000
224	A	266	PRO	0	0.010	0.012	36.017	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	267	GLU	-1	-0.873	-0.913	37.433	0.017	0.017	0.000	0.000	0.000	0.000
226	A	268	LYS	1	0.795	0.884	38.024	-0.028	-0.028	0.000	0.000	0.000	0.000
227	A	269	VAL	0	0.024	0.004	37.965	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	270	ASN	0	-0.028	-0.027	38.182	0.001	0.001	0.000	0.000	0.000	0.000
229	A	271	ASP	-1	-0.848	-0.910	40.619	0.036	0.036	0.000	0.000	0.000	0.000
230	A	272	ALA	0	0.019	0.036	35.290	0.002	0.002	0.000	0.000	0.000	0.000
231	A	273	ILE	0	-0.013	-0.003	34.688	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	274	PHE	0	-0.026	-0.013	32.240	0.005	0.005	0.000	0.000	0.000	0.000
233	A	275	TYR	0	0.036	0.007	31.657	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	276	TYR	0	-0.065	-0.058	32.739	0.001	0.001	0.000	0.000	0.000	0.000
235	A	277	ALA	0	0.013	0.016	29.359	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	278	ARG	1	0.830	0.889	31.254	0.004	0.004	0.000	0.000	0.000	0.000
237	A	279	PHE	0	0.043	0.011	30.327	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	280	GLU	-1	-0.827	-0.905	32.435	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	281	VAL	0	-0.006	-0.005	33.781	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	282	PRO	0	-0.009	-0.010	35.854	0.002	0.002	0.000	0.000	0.000	0.000
241	A	283	ASN	0	-0.014	-0.020	38.883	0.000	0.000	0.000	0.000	0.000	0.000
242	A	284	PRO	0	-0.012	0.007	41.233	0.001	0.001	0.000	0.000	0.000	0.000
243	A	285	ASN	0	-0.001	-0.001	44.331	0.001	0.001	0.000	0.000	0.000	0.000
244	A	286	GLY	0	0.027	0.017	46.081	0.001	0.001	0.000	0.000	0.000	0.000
245	A	287	LEU	0	-0.059	-0.029	41.467	0.002	0.002	0.000	0.000	0.000	0.000
246	A	288	LEU	0	0.025	0.012	38.436	0.000	0.000	0.000	0.000	0.000	0.000
247	A	289	ARG	1	0.941	0.962	42.315	0.003	0.003	0.000	0.000	0.000	0.000
248	A	290	LEU	0	0.042	0.010	43.338	0.000	0.000	0.000	0.000	0.000	0.000
249	A	291	ASP	-1	-0.858	-0.919	43.084	0.008	0.008	0.000	0.000	0.000	0.000
250	A	292	MET	0	-0.049	0.011	41.140	0.001	0.001	0.000	0.000	0.000	0.000
251	A	293	THR	0	0.025	0.003	38.672	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	294	ALA	0	0.018	0.011	34.825	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	295	GLN	0	0.011	0.023	30.806	0.001	0.001	0.000	0.000	0.000	0.000
254	A	296	VAL	0	0.017	-0.003	28.489	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	297	HIS	1	0.843	0.930	24.943	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	298	ILE	0	0.048	0.022	23.119	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	299	GLN	0	0.015	0.016	16.443	0.034	0.034	0.000	0.000	0.000	0.000
258	A	300	LEU	0	0.030	0.030	18.633	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	301	THR	0	0.017	0.014	13.086	-0.034	-0.034	0.000	0.000	0.000	0.000
260	A	302	ASP	-1	-0.797	-0.934	13.642	-0.076	-0.076	0.000	0.000	0.000	0.000
261	A	303	VAL	0	-0.022	0.015	9.357	-0.044	-0.044	0.000	0.000	0.000	0.000
262	A	304	LYS	1	0.879	0.939	7.757	0.340	0.340	0.000	0.000	0.000	0.000
263	A	305	ASN	0	-0.064	-0.037	2.586	-1.972	-1.780	2.907	-0.953	-2.146	-0.013
264	A	306	VAL	0	0.006	0.001	3.357	-1.248	-0.277	0.108	-0.299	-0.780	-0.002
265	A	307	LEU	0	-0.013	-0.005	1.975	-1.065	-0.952	7.024	-2.333	-4.804	-0.001
266	A	308	THR	0	-0.016	0.008	3.703	-1.480	-1.167	0.044	-0.047	-0.310	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:PRO)