FMO DATABASE

FMODB ID: 4L9NN

Calculation Name: 4GTN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GTN

Chain ID: A

ChEMBL ID:

UniProt ID: P00500

Base Structure: X-ray

Registration Date: 2023-09-26

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	341
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5127640.861099
FMO2-HF: Nuclear repulsion	4997235.915527
FMO2-HF: Total energy	-130404.945572
FMO2-MP2: Total energy	-130780.074427

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:17:PRO)

Summations of interaction energy for fragment #1(A:17: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.
-2.376	2.588	4.113	-3.379	-5.698	-0.003

Interaction energy analysis for fragmet #1(A:17:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.082 / q_NPA : 0.027

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	19	LEU	0	0.028	0.014	2.253	-2.916	0.226	0.776	-1.477	-2.441	-0.001
4	A	20	ARG	1	0.909	0.967	1.901	-0.178	1.100	3.331	-1.827	-2.782	-0.002
5	A	21	ALA	0	-0.012	-0.012	3.786	1.073	1.458	0.007	-0.071	-0.321	0.000
6	A	22	ASN	0	0.007	-0.009	5.742	0.304	0.304	0.000	0.000	0.000	0.000
7	A	23	ILE	0	0.054	0.030	6.282	0.347	0.347	0.000	0.000	0.000	0.000
8	A	24	GLN	0	0.018	0.012	7.694	0.286	0.286	0.000	0.000	0.000	0.000
9	A	25	GLN	0	-0.007	0.000	9.658	0.182	0.182	0.000	0.000	0.000	0.000
10	A	26	ALA	0	0.036	0.016	11.637	0.101	0.101	0.000	0.000	0.000	0.000
11	A	27	LEU	0	0.026	0.009	11.401	0.073	0.073	0.000	0.000	0.000	0.000
12	A	28	ASN	0	0.002	0.008	13.776	0.067	0.067	0.000	0.000	0.000	0.000
13	A	29	HIS	0	-0.007	-0.015	15.637	0.069	0.069	0.000	0.000	0.000	0.000
14	A	30	ILE	0	0.061	0.040	16.108	0.031	0.031	0.000	0.000	0.000	0.000
15	A	31	THR	0	-0.048	-0.027	18.287	0.024	0.024	0.000	0.000	0.000	0.000
16	A	32	LYS	1	0.804	0.912	17.369	0.223	0.223	0.000	0.000	0.000	0.000
17	A	33	ASN	0	-0.014	-0.013	22.285	0.008	0.008	0.000	0.000	0.000	0.000
18	A	34	ILE	0	-0.035	-0.005	20.419	0.007	0.007	0.000	0.000	0.000	0.000
19	A	35	HIS	0	0.046	0.031	20.525	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	36	LEU	0	-0.073	-0.027	15.082	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	37	THR	0	0.025	-0.016	17.294	0.015	0.015	0.000	0.000	0.000	0.000
22	A	38	GLN	0	0.008	-0.018	17.800	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	39	ALA	0	0.043	0.028	15.168	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	40	GLN	0	0.025	0.032	13.160	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	41	MET	0	0.005	0.014	13.225	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	42	GLU	-1	-0.808	-0.876	14.643	-0.361	-0.361	0.000	0.000	0.000	0.000
27	A	43	ASP	-1	-0.854	-0.919	9.050	-0.915	-0.915	0.000	0.000	0.000	0.000
28	A	44	VAL	0	-0.042	-0.008	9.889	-0.150	-0.150	0.000	0.000	0.000	0.000
29	A	45	MET	0	0.020	0.008	10.874	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	46	ARG	1	0.800	0.858	11.670	0.445	0.445	0.000	0.000	0.000	0.000
31	A	47	SER	0	-0.030	-0.037	7.099	-0.139	-0.139	0.000	0.000	0.000	0.000
32	A	48	ILE	0	-0.035	-0.025	8.892	0.005	0.005	0.000	0.000	0.000	0.000
33	A	49	MET	0	-0.031	-0.012	11.183	0.055	0.055	0.000	0.000	0.000	0.000
34	A	50	GLN	0	-0.047	-0.013	9.488	0.069	0.069	0.000	0.000	0.000	0.000
35	A	51	GLY	0	-0.001	0.003	9.472	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	52	ASN	0	-0.081	-0.032	4.783	-0.495	-0.336	-0.001	-0.004	-0.154	0.000
37	A	53	ALA	0	-0.003	-0.009	5.420	-0.270	-0.270	0.000	0.000	0.000	0.000
38	A	54	THR	0	-0.026	-0.026	8.004	0.171	0.171	0.000	0.000	0.000	0.000
39	A	55	GLU	-1	-0.858	-0.940	10.239	-0.199	-0.199	0.000	0.000	0.000	0.000
40	A	56	ALA	0	0.015	0.010	13.385	0.004	0.004	0.000	0.000	0.000	0.000
41	A	57	GLN	0	0.001	0.011	7.339	0.028	0.028	0.000	0.000	0.000	0.000
42	A	58	ILE	0	0.032	0.025	12.163	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	59	GLY	0	0.057	0.024	14.254	0.019	0.019	0.000	0.000	0.000	0.000
44	A	60	ALA	0	-0.027	-0.015	15.013	0.016	0.016	0.000	0.000	0.000	0.000
45	A	61	LEU	0	-0.015	-0.011	11.981	0.006	0.006	0.000	0.000	0.000	0.000
46	A	62	MET	0	-0.057	-0.011	16.302	0.016	0.016	0.000	0.000	0.000	0.000
47	A	63	MET	0	0.020	0.005	19.375	0.015	0.015	0.000	0.000	0.000	0.000
48	A	64	GLY	0	0.019	0.005	19.598	0.014	0.014	0.000	0.000	0.000	0.000
49	A	65	LEU	0	-0.039	-0.034	17.167	0.007	0.007	0.000	0.000	0.000	0.000
50	A	66	ARG	1	0.934	0.966	20.987	0.142	0.142	0.000	0.000	0.000	0.000
51	A	67	MET	0	-0.093	-0.044	23.720	0.015	0.015	0.000	0.000	0.000	0.000
52	A	68	LYS	1	0.737	0.860	20.695	0.223	0.223	0.000	0.000	0.000	0.000
53	A	69	GLY	0	0.006	0.021	24.880	0.011	0.011	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.850	-0.947	22.462	-0.192	-0.192	0.000	0.000	0.000	0.000
55	A	71	SER	0	0.008	0.006	23.133	0.013	0.013	0.000	0.000	0.000	0.000
56	A	72	ILE	0	0.061	0.025	24.589	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	73	ASP	-1	-0.808	-0.876	22.647	-0.187	-0.187	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.778	-0.871	19.410	-0.270	-0.270	0.000	0.000	0.000	0.000
59	A	75	ILE	0	0.036	0.010	20.508	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	76	THR	0	-0.004	-0.015	22.771	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	77	ALA	0	-0.020	-0.007	18.152	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	78	ALA	0	0.006	-0.010	18.026	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	79	ALA	0	0.031	0.015	19.037	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	80	ARG	1	0.812	0.897	19.915	0.245	0.245	0.000	0.000	0.000	0.000
65	A	81	VAL	0	0.007	0.010	15.179	0.004	0.004	0.000	0.000	0.000	0.000
66	A	82	MET	0	-0.060	-0.030	17.442	0.005	0.005	0.000	0.000	0.000	0.000
67	A	83	ARG	1	0.955	0.965	20.214	0.177	0.177	0.000	0.000	0.000	0.000
68	A	84	GLU	-1	-0.854	-0.897	17.165	-0.316	-0.316	0.000	0.000	0.000	0.000
69	A	85	DLE	0	-0.038	-0.025	15.372	0.006	0.006	0.000	0.000	0.000	0.000
70	A	86	ALA	0	0.020	0.035	19.459	0.009	0.009	0.000	0.000	0.000	0.000
71	A	87	ILE	0	-0.019	0.012	23.234	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	88	LYS	1	0.770	0.841	22.443	0.187	0.187	0.000	0.000	0.000	0.000
73	A	89	ILE	0	-0.013	0.006	28.278	0.003	0.003	0.000	0.000	0.000	0.000
74	A	90	ASP	-1	-0.853	-0.905	31.904	-0.098	-0.098	0.000	0.000	0.000	0.000
75	A	91	VAL	0	0.024	0.009	34.122	0.005	0.005	0.000	0.000	0.000	0.000
76	A	92	SER	0	-0.079	-0.057	35.242	0.004	0.004	0.000	0.000	0.000	0.000
77	A	93	ASP	-1	-0.821	-0.877	37.338	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	94	ILE	0	-0.026	-0.007	40.455	0.004	0.004	0.000	0.000	0.000	0.000
79	A	95	GLN	0	-0.004	-0.013	42.085	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	96	TYR	0	-0.036	-0.020	44.264	0.002	0.002	0.000	0.000	0.000	0.000
81	A	97	LEU	0	0.013	0.031	36.676	0.000	0.000	0.000	0.000	0.000	0.000
82	A	98	VAL	0	-0.062	-0.036	39.144	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	99	ASP	-1	-0.761	-0.882	33.973	-0.102	-0.102	0.000	0.000	0.000	0.000
84	A	100	ILE	0	-0.009	-0.009	37.231	0.001	0.001	0.000	0.000	0.000	0.000
85	A	101	VAL	0	-0.046	-0.009	32.405	0.000	0.000	0.000	0.000	0.000	0.000
86	A	102	GLY	0	0.077	0.039	33.466	0.004	0.004	0.000	0.000	0.000	0.000
87	A	103	THR	0	-0.074	-0.037	29.757	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	104	GLY	0	-0.023	0.012	31.007	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	105	GLY	0	0.007	-0.004	33.508	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	106	ASP	-1	-0.842	-0.917	35.938	-0.081	-0.081	0.000	0.000	0.000	0.000
91	A	107	GLY	0	0.007	0.026	37.648	0.004	0.004	0.000	0.000	0.000	0.000
92	A	108	GLN	0	-0.104	-0.063	39.004	0.002	0.002	0.000	0.000	0.000	0.000
93	A	109	ASN	0	0.019	-0.005	41.192	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	110	LEU	0	0.045	0.022	42.938	0.003	0.003	0.000	0.000	0.000	0.000
95	A	111	PHE	0	0.016	0.010	43.503	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	112	ASN	0	0.028	0.028	40.311	0.001	0.001	0.000	0.000	0.000	0.000
97	A	113	VAL	0	0.046	0.027	43.378	0.001	0.001	0.000	0.000	0.000	0.000
98	A	114	SER	0	0.062	0.037	39.446	0.001	0.001	0.000	0.000	0.000	0.000
99	A	115	THR	0	0.002	0.004	41.064	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	116	ALA	0	0.010	0.000	42.600	0.001	0.001	0.000	0.000	0.000	0.000
101	A	117	SER	0	0.005	-0.027	43.861	0.002	0.002	0.000	0.000	0.000	0.000
102	A	118	SER	0	-0.031	-0.015	41.733	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	119	PHE	0	0.015	0.004	43.916	0.000	0.000	0.000	0.000	0.000	0.000
104	A	120	VAL	0	-0.001	0.002	47.247	0.002	0.002	0.000	0.000	0.000	0.000
105	A	121	ILE	0	-0.004	0.001	43.290	0.001	0.001	0.000	0.000	0.000	0.000
106	A	122	ALA	0	0.027	0.026	45.641	0.001	0.001	0.000	0.000	0.000	0.000
107	A	123	ALA	0	-0.071	-0.039	47.389	0.002	0.002	0.000	0.000	0.000	0.000
108	A	124	ALA	0	-0.024	-0.010	50.069	0.002	0.002	0.000	0.000	0.000	0.000
109	A	125	GLY	0	-0.006	0.006	50.083	0.001	0.001	0.000	0.000	0.000	0.000
110	A	126	ALA	0	-0.033	-0.001	45.369	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	127	THR	0	-0.024	-0.020	41.417	0.002	0.002	0.000	0.000	0.000	0.000
112	A	128	ILE	0	-0.056	-0.022	39.725	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	129	ALA	0	0.028	0.014	35.947	0.002	0.002	0.000	0.000	0.000	0.000
114	A	130	LYS	1	0.843	0.909	35.788	0.084	0.084	0.000	0.000	0.000	0.000
115	A	131	HIS	0	0.006	0.003	28.461	0.006	0.006	0.000	0.000	0.000	0.000
116	A	132	GLY	0	0.018	0.016	32.532	0.005	0.005	0.000	0.000	0.000	0.000
117	A	133	ASN	0	0.035	0.011	30.681	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	142	SER	0	-0.039	-0.036	37.768	0.001	0.001	0.000	0.000	0.000	0.000
119	A	143	SER	0	0.041	0.007	37.161	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	144	ASP	-1	-0.840	-0.909	39.031	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	145	LEU	0	-0.042	-0.017	41.677	0.003	0.003	0.000	0.000	0.000	0.000
122	A	146	LEU	0	-0.007	-0.005	40.388	0.003	0.003	0.000	0.000	0.000	0.000
123	A	147	GLU	-1	-0.736	-0.865	41.405	-0.053	-0.053	0.000	0.000	0.000	0.000
124	A	148	GLN	0	-0.038	-0.025	44.117	0.003	0.003	0.000	0.000	0.000	0.000
125	A	149	ALA	0	-0.057	-0.027	46.865	0.003	0.003	0.000	0.000	0.000	0.000
126	A	150	GLY	0	-0.010	0.003	47.754	0.001	0.001	0.000	0.000	0.000	0.000
127	A	151	ILE	0	-0.059	-0.014	43.594	0.001	0.001	0.000	0.000	0.000	0.000
128	A	152	ASN	0	-0.050	-0.052	41.804	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	153	LEU	0	-0.013	-0.016	38.041	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	154	ASP	-1	-0.877	-0.894	37.386	-0.062	-0.062	0.000	0.000	0.000	0.000
131	A	155	LEU	0	-0.079	-0.029	37.807	0.002	0.002	0.000	0.000	0.000	0.000
132	A	156	ASP	-1	-0.813	-0.895	34.344	-0.073	-0.073	0.000	0.000	0.000	0.000
133	A	157	MET	0	0.018	0.008	30.071	0.001	0.001	0.000	0.000	0.000	0.000
134	A	158	GLN	0	0.036	0.015	33.735	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	159	GLN	0	0.012	-0.003	36.710	0.001	0.001	0.000	0.000	0.000	0.000
136	A	160	THR	0	0.019	0.002	35.656	0.003	0.003	0.000	0.000	0.000	0.000
137	A	161	GLU	-1	-0.855	-0.927	35.947	-0.077	-0.077	0.000	0.000	0.000	0.000
138	A	162	ARG	1	0.785	0.857	38.205	0.054	0.054	0.000	0.000	0.000	0.000
139	A	163	CYS	0	-0.057	-0.011	41.002	0.003	0.003	0.000	0.000	0.000	0.000
140	A	164	ILE	0	-0.029	-0.013	36.919	0.001	0.001	0.000	0.000	0.000	0.000
141	A	165	ARG	1	0.742	0.809	38.173	0.072	0.072	0.000	0.000	0.000	0.000
142	A	166	GLU	-1	-0.815	-0.862	43.217	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	167	MET	0	-0.041	-0.003	45.331	0.003	0.003	0.000	0.000	0.000	0.000
144	A	168	GLY	0	0.056	0.044	44.721	0.001	0.001	0.000	0.000	0.000	0.000
145	A	169	VAL	0	-0.037	-0.034	42.385	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	170	GLY	0	0.016	0.009	39.759	0.003	0.003	0.000	0.000	0.000	0.000
147	A	171	PHE	0	-0.014	-0.011	37.638	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	172	LEU	0	0.012	0.014	32.514	0.000	0.000	0.000	0.000	0.000	0.000
149	A	173	PHE	0	-0.019	-0.004	32.364	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	174	ALA	0	0.032	0.014	30.028	0.001	0.001	0.000	0.000	0.000	0.000
151	A	175	PRO	0	-0.047	-0.021	26.694	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	176	ASN	0	-0.009	-0.002	26.573	0.002	0.002	0.000	0.000	0.000	0.000
153	A	177	HIS	0	0.055	0.013	23.670	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	178	HIS	0	0.005	-0.034	22.955	0.006	0.006	0.000	0.000	0.000	0.000
155	A	179	LYN	0	0.018	0.058	19.609	0.013	0.013	0.000	0.000	0.000	0.000
156	A	180	ALA	0	0.011	-0.001	18.093	0.002	0.002	0.000	0.000	0.000	0.000
157	A	181	MET	0	0.007	0.003	17.738	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	182	LYS	1	0.960	0.972	15.401	0.261	0.261	0.000	0.000	0.000	0.000
159	A	183	TYR	0	-0.001	0.002	12.746	0.032	0.032	0.000	0.000	0.000	0.000
160	A	184	ALA	0	0.049	0.030	15.788	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	185	VAL	0	-0.028	-0.013	17.995	0.020	0.020	0.000	0.000	0.000	0.000
162	A	186	GLY	0	0.025	0.028	19.773	0.016	0.016	0.000	0.000	0.000	0.000
163	A	187	PRO	0	0.092	0.027	16.499	0.013	0.013	0.000	0.000	0.000	0.000
164	A	188	ARG	1	0.903	0.954	19.723	0.190	0.190	0.000	0.000	0.000	0.000
165	A	189	ARG	1	0.821	0.901	22.285	0.120	0.120	0.000	0.000	0.000	0.000
166	A	190	GLU	-1	-0.870	-0.919	20.240	-0.129	-0.129	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.024	-0.012	20.354	0.007	0.007	0.000	0.000	0.000	0.000
168	A	192	GLY	0	-0.009	0.009	24.187	0.008	0.008	0.000	0.000	0.000	0.000
169	A	193	ILE	0	-0.055	-0.022	22.833	0.005	0.005	0.000	0.000	0.000	0.000
170	A	194	ARG	1	0.823	0.907	25.886	0.085	0.085	0.000	0.000	0.000	0.000
171	A	195	SER	0	0.006	0.000	22.382	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	196	ILE	0	0.091	0.037	19.395	0.006	0.006	0.000	0.000	0.000	0.000
173	A	197	PHE	0	-0.011	-0.019	16.290	0.003	0.003	0.000	0.000	0.000	0.000
174	A	198	ASN	0	-0.026	-0.018	22.420	0.001	0.001	0.000	0.000	0.000	0.000
175	A	199	LEU	0	0.026	0.019	25.252	0.008	0.008	0.000	0.000	0.000	0.000
176	A	200	LEU	0	-0.007	-0.017	20.002	0.002	0.002	0.000	0.000	0.000	0.000
177	A	201	GLY	0	0.003	0.015	24.315	0.002	0.002	0.000	0.000	0.000	0.000
178	A	202	PRO	0	0.009	0.001	26.102	0.002	0.002	0.000	0.000	0.000	0.000
179	A	203	LEU	0	-0.005	0.003	25.606	0.005	0.005	0.000	0.000	0.000	0.000
180	A	204	THR	0	-0.080	-0.059	23.683	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	205	ASN	0	-0.011	-0.013	26.566	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	206	PRO	0	-0.018	0.005	28.313	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	207	ALA	0	0.011	-0.002	29.311	0.001	0.001	0.000	0.000	0.000	0.000
184	A	208	GLY	0	0.051	0.030	31.236	0.005	0.005	0.000	0.000	0.000	0.000
185	A	209	VAL	0	-0.008	0.003	32.524	0.004	0.004	0.000	0.000	0.000	0.000
186	A	210	LYS	1	0.827	0.897	33.147	0.090	0.090	0.000	0.000	0.000	0.000
187	A	211	ARG	1	0.808	0.899	35.238	0.075	0.075	0.000	0.000	0.000	0.000
188	A	212	PHE	0	0.029	0.002	32.358	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	213	VAL	0	0.015	0.016	37.310	0.003	0.003	0.000	0.000	0.000	0.000
190	A	214	ILE	0	-0.014	-0.019	32.203	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	215	GLY	0	0.081	0.038	35.598	0.002	0.002	0.000	0.000	0.000	0.000
192	A	216	VAL	0	-0.033	-0.038	32.057	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	217	PHE	0	-0.027	-0.025	28.987	0.004	0.004	0.000	0.000	0.000	0.000
194	A	218	SER	0	-0.065	-0.072	34.577	0.001	0.001	0.000	0.000	0.000	0.000
195	A	219	ASP	-1	-0.741	-0.840	36.174	-0.071	-0.071	0.000	0.000	0.000	0.000
196	A	220	GLU	-1	-0.814	-0.888	34.436	-0.087	-0.087	0.000	0.000	0.000	0.000
197	A	221	LEU	0	-0.014	-0.012	29.699	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	222	CYS	0	-0.047	-0.010	33.035	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	223	ARG	1	0.815	0.882	34.539	0.083	0.083	0.000	0.000	0.000	0.000
200	A	224	PRO	0	-0.014	-0.023	29.852	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	225	ILE	0	0.061	0.026	28.430	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	226	ALA	0	0.013	0.022	31.144	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	227	GLU	-1	-0.775	-0.891	31.468	-0.103	-0.103	0.000	0.000	0.000	0.000
204	A	228	VAL	0	-0.038	-0.013	26.523	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	229	MET	0	-0.003	-0.004	28.884	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	230	LYS	1	0.823	0.921	31.056	0.100	0.100	0.000	0.000	0.000	0.000
207	A	231	GLN	0	-0.020	-0.010	26.344	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	232	LEU	0	-0.072	-0.023	24.762	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	233	GLY	0	0.010	0.020	28.311	0.000	0.000	0.000	0.000	0.000	0.000
210	A	234	ALA	0	-0.031	-0.016	31.531	0.006	0.006	0.000	0.000	0.000	0.000
211	A	235	GLU	-1	-0.825	-0.887	34.238	-0.081	-0.081	0.000	0.000	0.000	0.000
212	A	236	HIS	0	-0.074	-0.053	37.945	0.003	0.003	0.000	0.000	0.000	0.000
213	A	237	VAL	0	-0.022	-0.012	34.941	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	238	MET	0	-0.013	0.019	38.239	0.002	0.002	0.000	0.000	0.000	0.000
215	A	239	VAL	0	-0.021	-0.002	34.373	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	240	VAL	0	0.007	-0.007	37.298	0.004	0.004	0.000	0.000	0.000	0.000
217	A	241	HIS	1	0.864	0.933	37.844	0.073	0.073	0.000	0.000	0.000	0.000
218	A	242	SER	0	-0.015	-0.026	39.781	0.002	0.002	0.000	0.000	0.000	0.000
219	A	243	LYS	1	0.860	0.909	42.350	0.059	0.059	0.000	0.000	0.000	0.000
220	A	244	ASP	-1	-0.777	-0.806	44.672	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	245	GLY	0	0.031	0.008	40.742	0.001	0.001	0.000	0.000	0.000	0.000
222	A	246	LEU	0	0.002	0.013	39.330	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	247	ASP	-1	-0.875	-0.939	35.477	-0.090	-0.090	0.000	0.000	0.000	0.000
224	A	248	GLU	-1	-0.858	-0.950	38.051	-0.068	-0.068	0.000	0.000	0.000	0.000
225	A	249	ILE	0	-0.036	-0.016	41.072	0.001	0.001	0.000	0.000	0.000	0.000
226	A	250	SER	0	-0.010	-0.032	44.535	0.002	0.002	0.000	0.000	0.000	0.000
227	A	251	LEU	0	0.017	0.003	46.728	0.001	0.001	0.000	0.000	0.000	0.000
228	A	252	ALA	0	-0.026	-0.020	49.443	0.002	0.002	0.000	0.000	0.000	0.000
229	A	253	SER	0	-0.076	-0.065	47.457	0.001	0.001	0.000	0.000	0.000	0.000
230	A	254	GLN	0	-0.005	-0.003	47.877	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	255	THR	0	-0.008	-0.015	43.154	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	256	TYR	0	-0.076	-0.051	39.515	0.004	0.004	0.000	0.000	0.000	0.000
233	A	257	ILE	0	0.019	0.003	41.235	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	258	ALA	0	0.003	0.011	37.539	0.001	0.001	0.000	0.000	0.000	0.000
235	A	259	GLU	-1	-0.725	-0.826	39.347	-0.067	-0.067	0.000	0.000	0.000	0.000
236	A	260	LEU	0	-0.024	0.011	34.809	0.001	0.001	0.000	0.000	0.000	0.000
237	A	261	LYS	1	0.906	0.925	38.751	0.064	0.064	0.000	0.000	0.000	0.000
238	A	262	ASN	0	-0.014	-0.004	41.411	0.000	0.000	0.000	0.000	0.000	0.000
239	A	263	GLY	0	0.012	0.016	37.624	0.001	0.001	0.000	0.000	0.000	0.000
240	A	264	GLU	-1	-0.940	-0.967	38.012	-0.069	-0.069	0.000	0.000	0.000	0.000
241	A	265	VAL	0	-0.020	-0.020	35.957	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	266	THR	0	-0.002	0.012	39.429	0.002	0.002	0.000	0.000	0.000	0.000
243	A	267	GLU	-1	-0.781	-0.873	39.376	-0.085	-0.085	0.000	0.000	0.000	0.000
244	A	268	TRP	0	-0.056	-0.036	42.595	0.004	0.004	0.000	0.000	0.000	0.000
245	A	269	VAL	0	-0.018	-0.011	44.543	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	270	LEU	0	0.005	0.018	46.691	0.001	0.001	0.000	0.000	0.000	0.000
247	A	271	ASN	0	-0.031	-0.034	48.730	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	272	PRO	0	0.014	0.012	50.683	0.000	0.000	0.000	0.000	0.000	0.000
249	A	273	GLU	-1	-0.724	-0.841	52.777	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	274	ASP	-1	-0.842	-0.904	52.212	-0.045	-0.045	0.000	0.000	0.000	0.000
251	A	275	VAL	0	-0.068	-0.046	51.725	0.000	0.000	0.000	0.000	0.000	0.000
252	A	276	ASN	0	-0.044	-0.020	54.923	0.000	0.000	0.000	0.000	0.000	0.000
253	A	277	ILE	0	0.002	0.009	53.178	0.001	0.001	0.000	0.000	0.000	0.000
254	A	278	PRO	0	-0.027	-0.019	55.892	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	279	SER	0	-0.010	-0.024	53.866	0.000	0.000	0.000	0.000	0.000	0.000
256	A	280	GLN	0	-0.031	-0.030	53.972	0.001	0.001	0.000	0.000	0.000	0.000
257	A	281	THR	0	0.020	0.010	52.829	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	282	LEU	0	0.078	0.038	46.621	0.001	0.001	0.000	0.000	0.000	0.000
259	A	283	SER	0	-0.028	-0.007	50.812	0.000	0.000	0.000	0.000	0.000	0.000
260	A	284	GLY	0	0.041	0.008	52.751	0.001	0.001	0.000	0.000	0.000	0.000
261	A	285	LEU	0	0.011	0.010	49.012	0.000	0.000	0.000	0.000	0.000	0.000
262	A	286	ILE	0	-0.026	-0.005	46.414	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	287	VAL	0	-0.057	-0.031	45.888	0.002	0.002	0.000	0.000	0.000	0.000
264	A	288	GLU	-1	-0.945	-0.968	46.013	-0.040	-0.040	0.000	0.000	0.000	0.000
265	A	289	ASP	-1	-0.778	-0.895	44.938	-0.045	-0.045	0.000	0.000	0.000	0.000
266	A	290	SER	0	0.012	0.015	43.801	0.000	0.000	0.000	0.000	0.000	0.000
267	A	291	ASN	0	0.024	0.010	45.485	0.001	0.001	0.000	0.000	0.000	0.000
268	A	292	ALA	0	-0.050	-0.027	48.882	0.001	0.001	0.000	0.000	0.000	0.000
269	A	293	SER	0	0.015	-0.005	44.697	0.001	0.001	0.000	0.000	0.000	0.000
270	A	294	LEU	0	-0.003	0.000	47.775	0.001	0.001	0.000	0.000	0.000	0.000
271	A	295	LYS	1	0.836	0.906	49.015	0.038	0.038	0.000	0.000	0.000	0.000
272	A	296	LEU	0	0.021	0.019	50.110	0.001	0.001	0.000	0.000	0.000	0.000
273	A	297	ILE	0	0.016	0.007	46.190	0.000	0.000	0.000	0.000	0.000	0.000
274	A	298	LYS	1	0.933	0.954	50.765	0.041	0.041	0.000	0.000	0.000	0.000
275	A	299	ASP	-1	-0.813	-0.853	53.663	-0.034	-0.034	0.000	0.000	0.000	0.000
276	A	300	ALA	0	0.049	0.019	52.205	0.001	0.001	0.000	0.000	0.000	0.000
277	A	301	LEU	0	-0.047	-0.006	49.548	0.000	0.000	0.000	0.000	0.000	0.000
278	A	302	GLY	0	0.026	0.020	54.206	0.001	0.001	0.000	0.000	0.000	0.000
279	A	303	ARG	1	0.839	0.899	57.690	0.032	0.032	0.000	0.000	0.000	0.000
280	A	304	LYS	1	0.879	0.935	61.087	0.028	0.028	0.000	0.000	0.000	0.000
281	A	305	LYS	1	0.806	0.903	56.296	0.038	0.038	0.000	0.000	0.000	0.000
282	A	306	SER	0	-0.027	-0.045	58.494	0.001	0.001	0.000	0.000	0.000	0.000
283	A	307	ASP	-1	-0.870	-0.946	59.772	-0.031	-0.031	0.000	0.000	0.000	0.000
284	A	308	ILE	0	-0.065	-0.029	54.062	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	309	GLY	0	0.063	0.032	55.304	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	310	GLU	-1	-0.904	-0.964	55.648	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	311	LYS	1	0.809	0.921	53.456	0.037	0.037	0.000	0.000	0.000	0.000
288	A	312	ALA	0	0.015	-0.008	51.556	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	313	ALA	0	0.002	-0.001	51.271	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	314	ASN	0	0.045	0.031	52.561	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	315	MET	0	-0.024	0.001	45.748	0.000	0.000	0.000	0.000	0.000	0.000
292	A	316	ILE	0	-0.004	0.001	47.771	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	317	ALA	0	0.009	0.003	48.412	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	318	LEU	0	0.004	0.008	48.146	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	319	ASN	0	-0.005	-0.002	43.911	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	320	ALA	0	0.049	0.006	44.649	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	321	GLY	0	0.007	0.013	46.599	0.000	0.000	0.000	0.000	0.000	0.000
298	A	322	ALA	0	-0.016	-0.009	43.425	0.000	0.000	0.000	0.000	0.000	0.000
299	A	323	GLY	0	0.038	0.019	42.716	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	324	ILE	0	0.009	-0.001	43.729	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	325	TYR	0	-0.104	-0.070	45.448	0.001	0.001	0.000	0.000	0.000	0.000
302	A	326	VAL	0	-0.008	0.001	40.710	0.000	0.000	0.000	0.000	0.000	0.000
303	A	327	SER	0	-0.030	-0.017	42.438	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	328	GLY	0	0.001	-0.009	43.617	0.000	0.000	0.000	0.000	0.000	0.000
305	A	329	LEU	0	-0.047	-0.009	46.338	0.002	0.002	0.000	0.000	0.000	0.000
306	A	330	ALA	0	-0.018	-0.007	48.850	0.003	0.003	0.000	0.000	0.000	0.000
307	A	331	THR	0	0.000	-0.007	49.146	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	332	SER	0	-0.003	-0.011	50.287	0.000	0.000	0.000	0.000	0.000	0.000
309	A	333	TYR	0	0.053	0.006	47.036	0.001	0.001	0.000	0.000	0.000	0.000
310	A	334	LYS	1	0.881	0.948	49.608	0.043	0.043	0.000	0.000	0.000	0.000
311	A	335	GLN	0	0.017	0.008	53.158	0.000	0.000	0.000	0.000	0.000	0.000
312	A	336	GLY	0	0.054	0.024	49.808	0.001	0.001	0.000	0.000	0.000	0.000
313	A	337	VAL	0	0.017	-0.001	50.129	0.000	0.000	0.000	0.000	0.000	0.000
314	A	338	ALA	0	-0.074	-0.021	51.958	0.001	0.001	0.000	0.000	0.000	0.000
315	A	339	LEU	0	0.055	0.024	52.445	0.001	0.001	0.000	0.000	0.000	0.000
316	A	340	ALA	0	0.001	0.003	50.236	0.000	0.000	0.000	0.000	0.000	0.000
317	A	341	HIS	0	-0.001	-0.002	52.165	0.000	0.000	0.000	0.000	0.000	0.000
318	A	342	ASP	-1	-0.881	-0.950	55.219	-0.037	-0.037	0.000	0.000	0.000	0.000
319	A	343	ILE	0	-0.050	-0.012	52.318	0.001	0.001	0.000	0.000	0.000	0.000
320	A	344	ILE	0	-0.038	-0.010	50.935	0.000	0.000	0.000	0.000	0.000	0.000
321	A	345	TYR	0	-0.041	-0.039	54.783	0.001	0.001	0.000	0.000	0.000	0.000
322	A	346	GLY	0	-0.026	0.007	58.365	0.001	0.001	0.000	0.000	0.000	0.000
323	A	347	GLY	0	0.006	0.005	57.020	0.002	0.002	0.000	0.000	0.000	0.000
324	A	348	GLN	0	0.049	0.007	55.088	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	349	ALA	0	0.045	0.029	50.818	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	350	LEU	0	0.002	0.000	51.260	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	351	GLU	-1	-0.886	-0.954	53.064	-0.036	-0.036	0.000	0.000	0.000	0.000
328	A	352	LYS	1	0.822	0.914	48.354	0.049	0.049	0.000	0.000	0.000	0.000
329	A	353	MET	0	-0.056	-0.026	47.480	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	354	SER	0	-0.025	0.005	49.826	0.000	0.000	0.000	0.000	0.000	0.000
331	A	355	ILE	0	0.045	0.011	50.798	0.000	0.000	0.000	0.000	0.000	0.000
332	A	356	LEU	0	0.035	0.021	43.661	0.000	0.000	0.000	0.000	0.000	0.000
333	A	357	SER	0	-0.037	-0.008	47.091	0.000	0.000	0.000	0.000	0.000	0.000
334	A	358	GLU	-1	-0.974	-0.999	48.836	-0.035	-0.035	0.000	0.000	0.000	0.000
335	A	359	PHE	0	0.022	0.005	44.003	0.000	0.000	0.000	0.000	0.000	0.000
336	A	360	THR	0	-0.022	-0.043	43.182	0.000	0.000	0.000	0.000	0.000	0.000
337	A	361	LYS	1	0.866	0.936	45.302	0.039	0.039	0.000	0.000	0.000	0.000
338	A	362	ALA	0	0.016	0.015	47.895	0.001	0.001	0.000	0.000	0.000	0.000
339	A	363	LEU	0	-0.064	-0.037	42.197	0.000	0.000	0.000	0.000	0.000	0.000
340	A	364	LYS	1	0.750	0.873	39.349	0.055	0.055	0.000	0.000	0.000	0.000
341	A	365	GLU	-1	-0.993	-0.979	45.495	-0.035	-0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:PRO)