FMO DATABASE

FMODB ID: QY84Y

Calculation Name: 1DT9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DT9

Chain ID: A

ChEMBL ID:

UniProt ID: P62495

Base Structure: X-ray

Registration Date: 2023-06-21

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	398
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5954031.309826
FMO2-HF: Nuclear repulsion	5798862.497594
FMO2-HF: Total energy	-155168.812233
FMO2-MP2: Total energy	-155623.96653

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:5:PRO)

Summations of interaction energy for fragment #1(A:5: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.
-0.449	1.386	-0.022	-0.978	-0.834	0

Interaction energy analysis for fragmet #1(A:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.014

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].
3	A	7	ALA	0	0.004	0.010	3.872	0.132	1.967	-0.022	-0.978	-0.834
4	A	8	ALA	0	0.085	0.066	6.930	-0.209	-0.209	0.000	0.000	0.000
5	A	9	ASP	-1	-0.785	-0.875	5.868	1.083	1.083	0.000	0.000	0.000
6	A	10	ARG	1	0.843	0.884	5.308	-0.715	-0.715	0.000	0.000	0.000
7	A	11	ASN	0	-0.017	-0.021	6.959	-0.051	-0.051	0.000	0.000	0.000
8	A	12	VAL	0	0.080	0.052	10.345	-0.031	-0.031	0.000	0.000	0.000
9	A	13	GLU	-1	-0.826	-0.899	8.662	0.904	0.904	0.000	0.000	0.000
10	A	14	ILE	0	-0.040	-0.022	10.315	-0.103	-0.103	0.000	0.000	0.000
11	A	15	TRP	0	0.004	0.012	12.859	-0.077	-0.077	0.000	0.000	0.000
12	A	16	LYS	1	0.836	0.905	12.343	-0.704	-0.704	0.000	0.000	0.000
13	A	17	ILE	0	-0.005	0.002	13.596	-0.046	-0.046	0.000	0.000	0.000
14	A	18	LYS	1	0.938	0.964	16.391	-0.309	-0.309	0.000	0.000	0.000
15	A	19	LYS	1	0.876	0.951	18.900	-0.213	-0.213	0.000	0.000	0.000
16	A	20	LEU	0	-0.002	0.007	18.559	-0.025	-0.025	0.000	0.000	0.000
17	A	21	ILE	0	-0.010	-0.015	18.797	-0.023	-0.023	0.000	0.000	0.000
18	A	22	LYS	1	0.933	0.971	22.231	-0.168	-0.168	0.000	0.000	0.000
19	A	23	SER	0	0.005	0.001	24.033	-0.014	-0.014	0.000	0.000	0.000
20	A	24	LEU	0	-0.025	-0.009	22.503	-0.013	-0.013	0.000	0.000	0.000
21	A	25	GLU	-1	-0.810	-0.891	25.888	0.181	0.181	0.000	0.000	0.000
22	A	26	ALA	0	-0.064	-0.014	28.264	-0.013	-0.013	0.000	0.000	0.000
23	A	27	ALA	0	-0.014	0.009	29.993	-0.010	-0.010	0.000	0.000	0.000
24	A	28	ARG	1	0.876	0.914	31.697	-0.105	-0.105	0.000	0.000	0.000
25	A	29	GLY	0	0.046	0.028	34.722	-0.004	-0.004	0.000	0.000	0.000
26	A	30	ASN	0	-0.052	-0.028	36.944	0.000	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.015	0.002	39.151	-0.005	-0.005	0.000	0.000	0.000
28	A	32	THR	0	-0.010	-0.006	37.448	0.004	0.004	0.000	0.000	0.000
29	A	33	SER	0	0.002	-0.017	36.079	-0.001	-0.001	0.000	0.000	0.000
30	A	34	MET	0	-0.066	0.011	31.296	0.004	0.004	0.000	0.000	0.000
31	A	35	ILE	0	0.017	0.006	28.269	-0.001	-0.001	0.000	0.000	0.000
32	A	36	SER	0	0.006	-0.004	26.166	0.012	0.012	0.000	0.000	0.000
33	A	37	LEU	0	-0.011	-0.013	24.180	-0.016	-0.016	0.000	0.000	0.000
34	A	38	ILE	0	-0.018	-0.005	19.499	0.027	0.027	0.000	0.000	0.000
35	A	39	ILE	0	0.008	0.009	20.449	-0.029	-0.029	0.000	0.000	0.000
36	A	40	PRO	0	-0.011	0.015	18.047	0.049	0.049	0.000	0.000	0.000
37	A	41	PRO	0	0.001	-0.018	13.928	-0.024	-0.024	0.000	0.000	0.000
38	A	42	LYS	1	0.844	0.914	14.984	-0.414	-0.414	0.000	0.000	0.000
39	A	43	ASP	-1	-0.743	-0.809	18.585	0.203	0.203	0.000	0.000	0.000
40	A	44	GLN	0	-0.006	-0.011	21.143	0.024	0.024	0.000	0.000	0.000
41	A	45	ILE	0	0.075	0.031	20.337	-0.009	-0.009	0.000	0.000	0.000
42	A	46	SER	0	-0.007	-0.008	24.209	-0.007	-0.007	0.000	0.000	0.000
43	A	47	ARG	1	0.810	0.871	25.037	-0.215	-0.215	0.000	0.000	0.000
44	A	48	VAL	0	0.028	0.011	24.848	-0.011	-0.011	0.000	0.000	0.000
45	A	49	ALA	0	0.028	0.006	27.907	-0.009	-0.009	0.000	0.000	0.000
46	A	50	LYS	1	0.833	0.897	29.586	-0.124	-0.124	0.000	0.000	0.000
47	A	51	MET	0	-0.019	0.016	29.558	-0.010	-0.010	0.000	0.000	0.000
48	A	52	LEU	0	0.042	0.000	28.486	-0.007	-0.007	0.000	0.000	0.000
49	A	53	ALA	0	-0.021	-0.005	32.783	-0.006	-0.006	0.000	0.000	0.000
50	A	54	ASP	-1	-0.794	-0.877	35.617	0.106	0.106	0.000	0.000	0.000
51	A	55	GLU	-1	-0.831	-0.876	34.284	0.122	0.122	0.000	0.000	0.000
52	A	56	PHE	0	-0.001	0.003	36.584	-0.006	-0.006	0.000	0.000	0.000
53	A	57	GLY	0	0.024	0.016	38.346	-0.006	-0.006	0.000	0.000	0.000
54	A	58	THR	0	-0.008	-0.022	40.460	-0.007	-0.007	0.000	0.000	0.000
55	A	59	ALA	0	0.023	0.000	39.876	-0.005	-0.005	0.000	0.000	0.000
56	A	60	SER	0	-0.052	-0.035	41.910	-0.005	-0.005	0.000	0.000	0.000
57	A	61	ASN	0	-0.082	-0.057	44.184	-0.009	-0.009	0.000	0.000	0.000
58	A	62	ILE	0	0.054	0.056	42.254	-0.003	-0.003	0.000	0.000	0.000
59	A	63	LYS	1	0.901	0.963	46.737	-0.072	-0.072	0.000	0.000	0.000
60	A	64	SER	0	0.043	0.006	48.226	-0.002	-0.002	0.000	0.000	0.000
61	A	65	ARG	1	0.939	0.968	47.357	-0.062	-0.062	0.000	0.000	0.000
62	A	66	VAL	0	0.069	0.041	44.776	0.003	0.003	0.000	0.000	0.000
63	A	67	ASN	0	0.040	0.018	42.419	0.003	0.003	0.000	0.000	0.000
64	A	68	ARG	1	0.903	0.951	42.421	-0.070	-0.070	0.000	0.000	0.000
65	A	69	LEU	0	0.013	0.005	41.554	0.004	0.004	0.000	0.000	0.000
66	A	70	SER	0	-0.012	0.005	39.128	0.006	0.006	0.000	0.000	0.000
67	A	71	VAL	0	0.019	0.010	37.891	0.007	0.007	0.000	0.000	0.000
68	A	72	LEU	0	-0.002	0.001	37.188	0.006	0.006	0.000	0.000	0.000
69	A	73	GLY	0	0.014	0.023	36.962	0.005	0.005	0.000	0.000	0.000
70	A	74	ALA	0	0.011	0.009	33.718	0.008	0.008	0.000	0.000	0.000
71	A	75	ILE	0	0.019	0.003	32.510	0.012	0.012	0.000	0.000	0.000
72	A	76	THR	0	-0.036	-0.037	32.352	0.007	0.007	0.000	0.000	0.000
73	A	77	SER	0	-0.022	-0.010	30.096	0.004	0.004	0.000	0.000	0.000
74	A	78	VAL	0	0.040	0.014	26.806	0.012	0.012	0.000	0.000	0.000
75	A	79	GLN	0	0.008	0.005	27.460	0.013	0.013	0.000	0.000	0.000
76	A	80	GLN	0	-0.027	-0.020	28.337	0.004	0.004	0.000	0.000	0.000
77	A	81	ARG	1	0.824	0.898	23.544	-0.253	-0.253	0.000	0.000	0.000
78	A	82	LEU	0	-0.004	-0.004	23.025	0.017	0.017	0.000	0.000	0.000
79	A	83	LYS	1	0.840	0.907	23.850	-0.142	-0.142	0.000	0.000	0.000
80	A	84	LEU	0	-0.022	0.011	22.162	-0.012	-0.012	0.000	0.000	0.000
81	A	85	TYR	0	-0.071	-0.052	16.547	0.037	0.037	0.000	0.000	0.000
82	A	86	ASN	0	0.012	0.001	18.399	0.004	0.004	0.000	0.000	0.000
83	A	87	LYN	0	-0.017	-0.012	18.676	-0.025	-0.025	0.000	0.000	0.000
84	A	88	VAL	0	0.005	0.014	16.342	0.032	0.032	0.000	0.000	0.000
85	A	89	PRO	0	0.038	0.040	12.337	-0.052	-0.052	0.000	0.000	0.000
86	A	90	PRO	0	0.003	-0.015	9.056	-0.086	-0.086	0.000	0.000	0.000
87	A	91	ASN	0	-0.022	-0.032	7.588	-0.096	-0.096	0.000	0.000	0.000
88	A	92	GLY	0	-0.026	-0.021	11.614	-0.081	-0.081	0.000	0.000	0.000
89	A	93	LEU	0	-0.004	0.000	15.120	0.058	0.058	0.000	0.000	0.000
90	A	94	VAL	0	-0.031	0.001	17.377	-0.045	-0.045	0.000	0.000	0.000
91	A	95	VAL	0	0.001	-0.013	19.576	0.008	0.008	0.000	0.000	0.000
92	A	96	TYR	0	-0.030	-0.028	21.166	-0.008	-0.008	0.000	0.000	0.000
93	A	97	CYS	0	-0.046	-0.003	25.388	0.004	0.004	0.000	0.000	0.000
94	A	98	GLY	0	0.053	0.013	28.722	-0.006	-0.006	0.000	0.000	0.000
95	A	99	THR	0	-0.055	-0.017	32.056	0.003	0.003	0.000	0.000	0.000
96	A	100	ILE	0	-0.006	-0.012	32.353	-0.001	-0.001	0.000	0.000	0.000
97	A	101	VAL	0	0.005	0.015	35.558	-0.003	-0.003	0.000	0.000	0.000
98	A	102	THR	0	-0.028	-0.012	35.591	0.009	0.009	0.000	0.000	0.000
99	A	103	GLU	-1	-0.876	-0.949	36.992	0.080	0.080	0.000	0.000	0.000
100	A	104	GLU	-1	-0.807	-0.903	38.975	0.068	0.068	0.000	0.000	0.000
101	A	105	GLY	0	-0.013	0.010	41.630	-0.003	-0.003	0.000	0.000	0.000
102	A	106	LYS	1	0.779	0.890	39.610	-0.072	-0.072	0.000	0.000	0.000
103	A	107	GLU	-1	-0.843	-0.928	38.094	0.103	0.103	0.000	0.000	0.000
104	A	108	LYS	1	0.905	0.937	32.655	-0.121	-0.121	0.000	0.000	0.000
105	A	109	LYS	1	0.874	0.934	32.992	-0.113	-0.113	0.000	0.000	0.000
106	A	110	VAL	0	0.006	0.022	27.583	0.003	0.003	0.000	0.000	0.000
107	A	111	ASN	0	0.018	-0.025	26.936	0.002	0.002	0.000	0.000	0.000
108	A	112	ILE	0	0.029	0.032	20.867	0.005	0.005	0.000	0.000	0.000
109	A	113	ASP	-1	-0.786	-0.865	20.250	0.340	0.340	0.000	0.000	0.000
110	A	114	PHE	0	0.041	0.017	14.648	-0.001	-0.001	0.000	0.000	0.000
111	A	115	GLU	-1	-0.781	-0.876	9.743	1.296	1.296	0.000	0.000	0.000
112	A	116	PRO	0	-0.072	-0.014	12.767	0.072	0.072	0.000	0.000	0.000
113	A	117	PHE	0	0.018	-0.016	8.548	0.215	0.215	0.000	0.000	0.000
114	A	118	LYS	1	0.944	0.978	9.380	-0.791	-0.791	0.000	0.000	0.000
115	A	119	PRO	0	0.062	0.039	12.547	-0.083	-0.083	0.000	0.000	0.000
116	A	120	ILE	0	0.005	-0.015	13.907	-0.020	-0.020	0.000	0.000	0.000
117	A	121	ASN	0	-0.034	-0.036	17.162	-0.022	-0.022	0.000	0.000	0.000
118	A	122	THR	0	0.005	0.013	19.931	-0.013	-0.013	0.000	0.000	0.000
119	A	123	SER	0	-0.020	-0.022	21.895	-0.019	-0.019	0.000	0.000	0.000
120	A	124	LEU	0	0.012	0.044	23.746	-0.022	-0.022	0.000	0.000	0.000
121	A	125	TYR	0	-0.029	-0.066	25.688	0.018	0.018	0.000	0.000	0.000
122	A	126	LEU	0	-0.001	0.005	28.503	-0.013	-0.013	0.000	0.000	0.000
123	A	127	CYS	0	0.002	0.012	30.782	0.006	0.006	0.000	0.000	0.000
124	A	128	ASP	-1	-0.771	-0.833	32.870	0.127	0.127	0.000	0.000	0.000
125	A	129	ASN	0	0.021	-0.006	34.751	-0.001	-0.001	0.000	0.000	0.000
126	A	130	LYS	1	0.910	0.930	31.908	-0.139	-0.139	0.000	0.000	0.000
127	A	131	PHE	0	-0.003	0.000	26.863	0.003	0.003	0.000	0.000	0.000
128	A	132	HIS	1	0.825	0.870	26.761	-0.187	-0.187	0.000	0.000	0.000
129	A	133	THR	0	0.000	-0.011	22.435	0.026	0.026	0.000	0.000	0.000
130	A	134	GLU	-1	-0.780	-0.860	22.297	0.221	0.221	0.000	0.000	0.000
131	A	135	ALA	0	0.008	-0.002	20.267	0.008	0.008	0.000	0.000	0.000
132	A	136	LEU	0	-0.022	-0.009	17.125	0.044	0.044	0.000	0.000	0.000
133	A	137	THR	0	0.009	-0.023	17.864	0.020	0.020	0.000	0.000	0.000
134	A	138	ALA	0	0.007	0.015	19.282	-0.002	-0.002	0.000	0.000	0.000
135	A	139	LEU	0	-0.027	-0.016	13.142	0.007	0.007	0.000	0.000	0.000
136	A	140	LEU	0	-0.072	-0.028	14.250	0.033	0.033	0.000	0.000	0.000
137	A	141	SER	0	-0.012	-0.003	16.605	-0.049	-0.049	0.000	0.000	0.000
138	A	142	ASP	-1	-0.838	-0.878	10.843	0.536	0.536	0.000	0.000	0.000
139	A	143	ASP	-1	-0.891	-0.958	14.136	0.079	0.079	0.000	0.000	0.000
140	A	144	SER	0	-0.005	-0.001	13.736	0.001	0.001	0.000	0.000	0.000
141	A	145	LYS	1	0.834	0.913	14.066	-0.089	-0.089	0.000	0.000	0.000
142	A	146	PHE	0	0.018	0.004	14.395	-0.029	-0.029	0.000	0.000	0.000
143	A	147	GLY	0	0.039	0.007	16.919	0.018	0.018	0.000	0.000	0.000
144	A	148	PHE	0	-0.051	-0.019	18.508	-0.012	-0.012	0.000	0.000	0.000
145	A	149	ILE	0	0.020	0.009	21.209	0.006	0.006	0.000	0.000	0.000
146	A	150	VAL	0	-0.021	-0.007	24.528	-0.003	-0.003	0.000	0.000	0.000
147	A	151	ILE	0	0.000	-0.004	27.005	0.004	0.004	0.000	0.000	0.000
148	A	152	ASP	-1	-0.798	-0.884	30.575	-0.035	-0.035	0.000	0.000	0.000
149	A	153	GLY	0	-0.015	0.008	34.381	-0.003	-0.003	0.000	0.000	0.000
150	A	154	SER	0	-0.050	-0.049	37.095	0.001	0.001	0.000	0.000	0.000
151	A	155	GLY	0	-0.046	-0.022	34.503	0.003	0.003	0.000	0.000	0.000
152	A	156	ALA	0	-0.002	0.020	29.090	-0.002	-0.002	0.000	0.000	0.000
153	A	157	LEU	0	-0.016	-0.009	26.751	0.006	0.006	0.000	0.000	0.000
154	A	158	PHE	0	0.009	0.009	23.265	-0.008	-0.008	0.000	0.000	0.000
155	A	159	GLY	0	0.056	0.021	23.169	0.010	0.010	0.000	0.000	0.000
156	A	160	THR	0	-0.030	-0.016	18.195	-0.007	-0.007	0.000	0.000	0.000
157	A	161	LEU	0	0.025	0.023	19.857	0.005	0.005	0.000	0.000	0.000
158	A	162	GLN	0	-0.013	-0.013	15.861	-0.025	-0.025	0.000	0.000	0.000
159	A	163	GLY	0	0.110	0.065	19.408	0.009	0.009	0.000	0.000	0.000
160	A	164	ASN	0	-0.054	-0.032	21.566	-0.020	-0.020	0.000	0.000	0.000
161	A	165	THR	0	-0.037	-0.010	21.560	-0.004	-0.004	0.000	0.000	0.000
162	A	166	ARG	1	0.957	0.980	22.543	-0.033	-0.033	0.000	0.000	0.000
163	A	167	GLU	-1	-0.855	-0.925	20.917	0.070	0.070	0.000	0.000	0.000
164	A	168	VAL	0	-0.021	-0.003	23.893	-0.010	-0.010	0.000	0.000	0.000
165	A	169	LEU	0	-0.044	-0.013	20.391	0.005	0.005	0.000	0.000	0.000
166	A	170	HIS	0	0.042	0.013	24.889	0.005	0.005	0.000	0.000	0.000
167	A	171	LYS	1	0.822	0.893	27.184	0.003	0.003	0.000	0.000	0.000
168	A	172	PHE	0	-0.016	-0.003	28.451	0.004	0.004	0.000	0.000	0.000
169	A	173	THR	0	0.024	-0.010	32.674	-0.001	-0.001	0.000	0.000	0.000
170	A	174	VAL	0	-0.032	-0.031	34.736	-0.002	-0.002	0.000	0.000	0.000
171	A	175	ASP	-1	-0.834	-0.888	37.451	-0.030	-0.030	0.000	0.000	0.000
172	A	176	LEU	0	0.022	0.019	37.059	-0.001	-0.001	0.000	0.000	0.000
173	A	177	PRO	0	0.008	0.006	41.038	0.003	0.003	0.000	0.000	0.000
174	A	178	LYS	1	0.884	0.923	42.638	0.032	0.032	0.000	0.000	0.000
175	A	179	LYS	1	0.941	0.974	46.521	0.025	0.025	0.000	0.000	0.000
176	A	180	HIS	0	0.070	0.047	49.210	0.000	0.000	0.000	0.000	0.000
177	A	181	GLY	0	0.013	0.003	52.332	0.000	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.964	0.971	55.698	0.019	0.019	0.000	0.000	0.000
179	A	183	GLY	0	0.074	0.036	58.028	0.001	0.001	0.000	0.000	0.000
180	A	184	GLY	0	-0.012	0.006	58.292	0.000	0.000	0.000	0.000	0.000
181	A	185	GLN	0	-0.031	-0.025	51.133	-0.002	-0.002	0.000	0.000	0.000
182	A	186	SER	0	0.041	0.031	54.335	0.000	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.083	0.029	52.337	-0.001	-0.001	0.000	0.000	0.000
184	A	188	LEU	0	0.042	0.027	48.747	-0.001	-0.001	0.000	0.000	0.000
185	A	189	ARG	1	0.906	0.943	48.969	0.034	0.034	0.000	0.000	0.000
186	A	190	PHE	0	0.010	0.004	47.301	-0.001	-0.001	0.000	0.000	0.000
187	A	191	ALA	0	0.035	0.010	46.064	-0.001	-0.001	0.000	0.000	0.000
188	A	192	ARG	1	0.974	0.991	44.434	0.044	0.044	0.000	0.000	0.000
189	A	193	LEU	0	-0.005	-0.005	43.432	-0.002	-0.002	0.000	0.000	0.000
190	A	194	ARG	1	0.900	0.939	41.686	0.043	0.043	0.000	0.000	0.000
191	A	195	MET	0	0.047	0.020	38.641	0.000	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.816	-0.893	38.473	-0.060	-0.060	0.000	0.000	0.000
193	A	197	LYS	1	0.836	0.912	37.856	0.047	0.047	0.000	0.000	0.000
194	A	198	ARG	1	0.799	0.903	35.247	0.071	0.071	0.000	0.000	0.000
195	A	199	HIS	0	0.077	0.049	32.195	-0.001	-0.001	0.000	0.000	0.000
196	A	200	ASN	0	0.000	-0.013	32.906	-0.007	-0.007	0.000	0.000	0.000
197	A	201	TYR	0	-0.082	-0.048	32.419	-0.001	-0.001	0.000	0.000	0.000
198	A	202	VAL	0	0.037	0.015	29.269	0.000	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.917	0.945	28.555	0.083	0.083	0.000	0.000	0.000
200	A	204	LYS	1	0.883	0.964	27.925	0.045	0.045	0.000	0.000	0.000
201	A	205	VAL	0	-0.027	-0.012	26.434	0.003	0.003	0.000	0.000	0.000
202	A	206	ALA	0	0.048	0.027	24.365	-0.001	-0.001	0.000	0.000	0.000
203	A	207	GLU	-1	-0.889	-0.947	23.210	-0.130	-0.130	0.000	0.000	0.000
204	A	208	THR	0	-0.090	-0.063	23.520	0.002	0.002	0.000	0.000	0.000
205	A	209	ALA	0	-0.008	0.002	21.333	0.007	0.007	0.000	0.000	0.000
206	A	210	VAL	0	0.030	0.014	18.560	-0.005	-0.005	0.000	0.000	0.000
207	A	211	GLN	0	-0.068	-0.041	18.550	-0.014	-0.014	0.000	0.000	0.000
208	A	212	LEU	0	-0.038	-0.008	19.086	0.020	0.020	0.000	0.000	0.000
209	A	213	PHE	0	-0.024	-0.009	16.387	0.012	0.012	0.000	0.000	0.000
210	A	214	ILE	0	-0.026	0.004	12.754	-0.021	-0.021	0.000	0.000	0.000
211	A	215	SER	0	-0.014	-0.005	14.527	-0.010	-0.010	0.000	0.000	0.000
212	A	216	GLY	0	-0.031	-0.020	11.719	0.041	0.041	0.000	0.000	0.000
213	A	217	ASP	-1	-0.852	-0.916	10.063	-0.398	-0.398	0.000	0.000	0.000
214	A	218	LYN	0	0.007	0.013	6.154	-0.120	-0.120	0.000	0.000	0.000
215	A	219	VAL	0	0.031	0.007	9.738	0.088	0.088	0.000	0.000	0.000
216	A	220	ASN	0	-0.030	-0.010	10.011	-0.013	-0.013	0.000	0.000	0.000
217	A	221	VAL	0	-0.045	-0.041	11.670	0.061	0.061	0.000	0.000	0.000
218	A	222	ALA	0	0.012	0.009	11.013	-0.057	-0.057	0.000	0.000	0.000
219	A	223	GLY	0	-0.025	-0.012	12.037	-0.050	-0.050	0.000	0.000	0.000
220	A	224	LEU	0	-0.022	0.004	15.175	0.032	0.032	0.000	0.000	0.000
221	A	225	VAL	0	0.012	0.008	18.141	-0.011	-0.011	0.000	0.000	0.000
222	A	226	LEU	0	0.007	0.009	21.861	0.007	0.007	0.000	0.000	0.000
223	A	227	ALA	0	0.020	-0.002	24.571	0.002	0.002	0.000	0.000	0.000
224	A	228	GLY	0	0.050	0.019	27.912	0.000	0.000	0.000	0.000	0.000
225	A	229	SER	0	0.003	0.015	31.449	0.002	0.002	0.000	0.000	0.000
226	A	230	ALA	0	0.017	-0.013	34.285	-0.003	-0.003	0.000	0.000	0.000
227	A	231	ASP	-1	-0.798	-0.870	32.520	-0.082	-0.082	0.000	0.000	0.000
228	A	232	PHE	0	-0.034	-0.016	32.153	-0.004	-0.004	0.000	0.000	0.000
229	A	233	LYS	1	0.839	0.926	27.676	0.077	0.077	0.000	0.000	0.000
230	A	234	THR	0	-0.047	-0.064	27.327	-0.010	-0.010	0.000	0.000	0.000
231	A	235	GLU	-1	-0.884	-0.943	28.758	-0.089	-0.089	0.000	0.000	0.000
232	A	236	LEU	0	-0.021	0.007	25.172	0.000	0.000	0.000	0.000	0.000
233	A	237	SER	0	0.017	0.009	23.606	-0.011	-0.011	0.000	0.000	0.000
234	A	238	GLN	0	-0.011	0.012	23.864	-0.027	-0.027	0.000	0.000	0.000
235	A	239	SER	0	-0.050	-0.044	25.216	0.012	0.012	0.000	0.000	0.000
236	A	240	ASP	-1	-0.896	-0.947	24.654	-0.163	-0.163	0.000	0.000	0.000
237	A	241	MET	0	-0.073	-0.037	25.523	0.006	0.006	0.000	0.000	0.000
238	A	242	PHE	0	0.014	-0.003	20.773	0.010	0.010	0.000	0.000	0.000
239	A	243	ASP	-1	-0.820	-0.900	20.414	-0.250	-0.250	0.000	0.000	0.000
240	A	244	GLN	0	-0.011	-0.026	17.547	-0.026	-0.026	0.000	0.000	0.000
241	A	245	ARG	1	0.801	0.891	10.909	0.439	0.439	0.000	0.000	0.000
242	A	246	LEU	0	0.023	0.023	14.396	-0.015	-0.015	0.000	0.000	0.000
243	A	247	GLN	0	0.016	0.010	16.702	0.018	0.018	0.000	0.000	0.000
244	A	248	SER	0	-0.034	-0.014	14.267	0.006	0.006	0.000	0.000	0.000
245	A	249	LYS	1	0.864	0.918	11.521	0.425	0.425	0.000	0.000	0.000
246	A	250	VAL	0	0.029	0.032	15.413	0.031	0.031	0.000	0.000	0.000
247	A	251	LEU	0	-0.055	-0.017	17.307	-0.013	-0.013	0.000	0.000	0.000
248	A	252	LYS	1	0.810	0.899	19.753	0.072	0.072	0.000	0.000	0.000
249	A	253	LEU	0	0.037	0.019	23.504	-0.002	-0.002	0.000	0.000	0.000
250	A	254	VAL	0	-0.006	-0.003	26.078	0.004	0.004	0.000	0.000	0.000
251	A	255	ASP	-1	-0.838	-0.915	28.662	-0.068	-0.068	0.000	0.000	0.000
252	A	256	ILE	0	-0.019	-0.003	30.829	0.003	0.003	0.000	0.000	0.000
253	A	257	SER	0	-0.045	-0.018	33.941	-0.001	-0.001	0.000	0.000	0.000
254	A	258	TYR	0	-0.020	-0.009	36.384	0.003	0.003	0.000	0.000	0.000
255	A	259	GLY	0	0.085	0.041	33.167	0.000	0.000	0.000	0.000	0.000
256	A	260	GLY	0	0.007	-0.012	32.725	0.004	0.004	0.000	0.000	0.000
257	A	261	GLU	-1	-0.792	-0.878	31.339	-0.002	-0.002	0.000	0.000	0.000
258	A	262	ASN	0	0.012	-0.007	32.383	0.003	0.003	0.000	0.000	0.000
259	A	263	GLY	0	0.067	0.022	33.006	0.002	0.002	0.000	0.000	0.000
260	A	264	PHE	0	-0.068	-0.027	24.671	-0.005	-0.005	0.000	0.000	0.000
261	A	265	ASN	0	-0.031	-0.007	28.523	0.003	0.003	0.000	0.000	0.000
262	A	266	GLN	0	0.075	0.043	30.035	-0.004	-0.004	0.000	0.000	0.000
263	A	267	ALA	0	0.025	0.008	27.134	-0.003	-0.003	0.000	0.000	0.000
264	A	268	ILE	0	0.014	0.021	24.649	-0.005	-0.005	0.000	0.000	0.000
265	A	269	GLU	-1	-0.913	-0.967	26.723	-0.011	-0.011	0.000	0.000	0.000
266	A	270	LEU	0	0.017	0.008	29.050	-0.001	-0.001	0.000	0.000	0.000
267	A	271	SER	0	-0.032	-0.035	23.538	-0.012	-0.012	0.000	0.000	0.000
268	A	272	THR	0	-0.006	-0.002	24.072	-0.002	-0.002	0.000	0.000	0.000
269	A	273	GLU	-1	-0.794	-0.876	25.021	-0.013	-0.013	0.000	0.000	0.000
270	A	274	VAL	0	-0.116	-0.061	20.942	-0.001	-0.001	0.000	0.000	0.000
271	A	275	LEU	0	0.027	-0.010	19.534	-0.012	-0.012	0.000	0.000	0.000
272	A	276	SER	0	0.007	0.002	19.745	0.009	0.009	0.000	0.000	0.000
273	A	277	ASN	0	-0.037	-0.023	21.519	0.025	0.025	0.000	0.000	0.000
274	A	278	VAL	0	0.019	0.023	15.500	-0.005	-0.005	0.000	0.000	0.000
275	A	279	LYS	1	0.898	0.947	16.274	-0.066	-0.066	0.000	0.000	0.000
276	A	280	PHE	0	0.091	0.035	17.297	-0.009	-0.009	0.000	0.000	0.000
277	A	281	ILE	0	-0.026	-0.003	19.992	-0.009	-0.009	0.000	0.000	0.000
278	A	282	GLN	0	-0.043	-0.029	12.828	-0.013	-0.013	0.000	0.000	0.000
279	A	283	GLU	-1	-0.758	-0.850	18.033	-0.008	-0.008	0.000	0.000	0.000
280	A	284	LYS	1	0.824	0.888	19.394	0.048	0.048	0.000	0.000	0.000
281	A	285	LYS	1	0.942	0.981	18.078	0.240	0.240	0.000	0.000	0.000
282	A	286	LEU	0	-0.029	-0.003	16.700	-0.011	-0.011	0.000	0.000	0.000
283	A	287	ILE	0	0.028	0.005	20.113	0.000	0.000	0.000	0.000	0.000
284	A	288	GLY	0	0.004	0.010	23.264	0.004	0.004	0.000	0.000	0.000
285	A	289	ARG	1	0.861	0.920	18.900	0.237	0.237	0.000	0.000	0.000
286	A	290	TYR	0	-0.077	-0.059	22.852	0.000	0.000	0.000	0.000	0.000
287	A	291	PHE	0	0.010	-0.015	24.545	0.008	0.008	0.000	0.000	0.000
288	A	292	ASP	-1	-0.895	-0.932	26.560	-0.110	-0.110	0.000	0.000	0.000
289	A	293	GLU	-1	-0.812	-0.883	25.143	-0.132	-0.132	0.000	0.000	0.000
290	A	294	ILE	0	-0.049	-0.028	28.340	0.006	0.006	0.000	0.000	0.000
291	A	295	SER	0	-0.066	-0.035	30.818	0.009	0.009	0.000	0.000	0.000
292	A	296	GLN	0	-0.016	-0.001	30.686	0.003	0.003	0.000	0.000	0.000
293	A	297	ASP	-1	-0.880	-0.939	32.907	-0.069	-0.069	0.000	0.000	0.000
294	A	298	THR	0	-0.096	-0.069	28.987	0.003	0.003	0.000	0.000	0.000
295	A	299	GLY	0	0.016	-0.005	30.103	0.000	0.000	0.000	0.000	0.000
296	A	300	LYS	1	0.759	0.876	23.557	0.167	0.167	0.000	0.000	0.000
297	A	301	TYR	0	-0.005	0.014	25.240	-0.011	-0.011	0.000	0.000	0.000
298	A	302	CYS	0	0.021	0.029	25.141	0.003	0.003	0.000	0.000	0.000
299	A	303	PHE	0	0.030	0.010	26.425	-0.004	-0.004	0.000	0.000	0.000
300	A	304	GLY	0	0.078	0.066	28.373	0.001	0.001	0.000	0.000	0.000
301	A	305	VAL	0	0.003	-0.007	27.998	0.000	0.000	0.000	0.000	0.000
302	A	306	GLU	-1	-0.852	-0.934	28.062	0.012	0.012	0.000	0.000	0.000
303	A	307	ASP	-1	-0.789	-0.888	29.561	-0.016	-0.016	0.000	0.000	0.000
304	A	308	THR	0	-0.023	-0.034	23.804	-0.012	-0.012	0.000	0.000	0.000
305	A	309	LEU	0	-0.044	-0.021	24.428	-0.002	-0.002	0.000	0.000	0.000
306	A	310	LYS	1	0.856	0.920	25.637	-0.004	-0.004	0.000	0.000	0.000
307	A	311	ALA	0	0.044	0.002	25.105	-0.005	-0.005	0.000	0.000	0.000
308	A	312	LEU	0	-0.073	-0.032	18.884	-0.010	-0.010	0.000	0.000	0.000
309	A	313	GLU	-1	-0.916	-0.950	21.848	0.017	0.017	0.000	0.000	0.000
310	A	314	MET	0	-0.060	-0.004	24.410	0.001	0.001	0.000	0.000	0.000
311	A	315	GLY	0	-0.022	-0.005	22.955	-0.004	-0.004	0.000	0.000	0.000
312	A	316	ALA	0	0.018	0.000	17.682	0.001	0.001	0.000	0.000	0.000
313	A	317	VAL	0	0.056	0.043	18.852	-0.027	-0.027	0.000	0.000	0.000
314	A	318	GLU	-1	-0.912	-0.942	16.425	-0.309	-0.309	0.000	0.000	0.000
315	A	319	ILE	0	-0.011	-0.004	15.364	-0.042	-0.042	0.000	0.000	0.000
316	A	320	LEU	0	-0.003	0.029	16.721	0.019	0.019	0.000	0.000	0.000
317	A	321	ILE	0	-0.006	-0.013	17.669	0.007	0.007	0.000	0.000	0.000
318	A	322	VAL	0	0.007	-0.012	19.563	0.008	0.008	0.000	0.000	0.000
319	A	323	TYR	0	-0.022	-0.029	20.356	0.010	0.010	0.000	0.000	0.000
320	A	324	GLU	-1	-0.884	-0.959	20.839	0.105	0.105	0.000	0.000	0.000
321	A	325	ASN	0	-0.096	-0.060	21.780	0.030	0.030	0.000	0.000	0.000
322	A	326	LEU	0	0.056	0.011	24.225	-0.009	-0.009	0.000	0.000	0.000
323	A	327	ASP	-1	-0.919	-0.936	26.779	0.076	0.076	0.000	0.000	0.000
324	A	328	ILE	0	0.004	-0.015	28.114	-0.008	-0.008	0.000	0.000	0.000
325	A	329	MET	0	-0.040	-0.001	27.941	0.015	0.015	0.000	0.000	0.000
326	A	330	ARG	1	0.837	0.889	25.569	-0.120	-0.120	0.000	0.000	0.000
327	A	331	TYR	0	-0.009	-0.009	29.170	0.012	0.012	0.000	0.000	0.000
328	A	332	VAL	0	-0.015	-0.008	29.246	-0.007	-0.007	0.000	0.000	0.000
329	A	333	LEU	0	-0.019	0.010	32.179	0.002	0.002	0.000	0.000	0.000
330	A	343	ILE	0	-0.045	-0.035	27.454	0.001	0.001	0.000	0.000	0.000
331	A	344	LEU	0	-0.011	0.011	31.587	-0.007	-0.007	0.000	0.000	0.000
332	A	345	TYR	0	0.048	-0.014	26.362	0.013	0.013	0.000	0.000	0.000
333	A	346	LEU	0	-0.031	0.006	31.243	-0.006	-0.006	0.000	0.000	0.000
334	A	347	THR	0	0.019	-0.017	32.627	0.008	0.008	0.000	0.000	0.000
335	A	348	PRO	0	0.025	0.003	33.631	0.001	0.001	0.000	0.000	0.000
336	A	349	GLU	-1	-0.825	-0.872	36.296	0.035	0.035	0.000	0.000	0.000
337	A	350	GLN	0	-0.063	-0.043	34.215	-0.002	-0.002	0.000	0.000	0.000
338	A	351	GLU	-1	-0.969	-0.978	38.141	0.051	0.051	0.000	0.000	0.000
339	A	352	LYS	1	0.846	0.917	41.526	-0.033	-0.033	0.000	0.000	0.000
340	A	353	ASP	-1	-0.828	-0.889	42.975	0.034	0.034	0.000	0.000	0.000
341	A	354	LYS	1	0.893	0.929	37.958	-0.057	-0.057	0.000	0.000	0.000
342	A	355	SER	0	-0.025	-0.004	41.732	0.001	0.001	0.000	0.000	0.000
343	A	356	HIS	0	-0.021	-0.026	42.286	0.001	0.001	0.000	0.000	0.000
344	A	357	PHE	0	-0.021	0.008	38.910	0.001	0.001	0.000	0.000	0.000
345	A	358	THR	0	0.006	0.005	36.036	-0.004	-0.004	0.000	0.000	0.000
346	A	370	GLU	-1	-0.856	-0.907	27.309	0.131	0.131	0.000	0.000	0.000
347	A	371	SER	0	-0.007	-0.024	29.166	-0.011	-0.011	0.000	0.000	0.000
348	A	372	MET	0	-0.013	0.032	22.715	0.002	0.002	0.000	0.000	0.000
349	A	373	PRO	0	0.086	0.026	24.380	-0.013	-0.013	0.000	0.000	0.000
350	A	374	LEU	0	0.014	0.011	23.771	0.017	0.017	0.000	0.000	0.000
351	A	375	LEU	0	0.018	0.008	18.256	0.009	0.009	0.000	0.000	0.000
352	A	376	GLU	-1	-0.933	-0.977	19.338	0.238	0.238	0.000	0.000	0.000
353	A	377	TRP	0	0.034	-0.002	19.532	0.032	0.032	0.000	0.000	0.000
354	A	378	PHE	0	0.063	0.030	18.397	0.020	0.020	0.000	0.000	0.000
355	A	379	ALA	0	-0.004	-0.001	15.387	0.014	0.014	0.000	0.000	0.000
356	A	380	ASN	0	-0.047	-0.027	14.571	0.148	0.148	0.000	0.000	0.000
357	A	381	ASN	0	-0.016	-0.010	15.733	0.009	0.009	0.000	0.000	0.000
358	A	382	TYR	0	0.075	0.010	9.484	0.041	0.041	0.000	0.000	0.000
359	A	383	LYS	1	0.765	0.874	7.309	-0.991	-0.991	0.000	0.000	0.000
360	A	384	LYS	1	0.838	0.904	12.080	-0.188	-0.188	0.000	0.000	0.000
361	A	385	PHE	0	0.068	0.052	15.330	-0.004	-0.004	0.000	0.000	0.000
362	A	386	GLY	0	0.013	0.006	14.855	-0.017	-0.017	0.000	0.000	0.000
363	A	387	ALA	0	-0.065	-0.013	9.936	-0.081	-0.081	0.000	0.000	0.000
364	A	388	THR	0	-0.010	-0.029	10.846	0.016	0.016	0.000	0.000	0.000
365	A	389	LEU	0	0.015	0.025	12.475	0.025	0.025	0.000	0.000	0.000
366	A	390	GLU	-1	-0.919	-0.975	13.191	-0.126	-0.126	0.000	0.000	0.000
367	A	391	ILE	0	-0.041	-0.010	14.508	0.014	0.014	0.000	0.000	0.000
368	A	392	VAL	0	-0.012	-0.003	17.226	-0.007	-0.007	0.000	0.000	0.000
369	A	393	THR	0	-0.072	-0.066	19.971	0.020	0.020	0.000	0.000	0.000
370	A	394	ASP	-1	-0.771	-0.851	23.028	0.036	0.036	0.000	0.000	0.000
371	A	395	LYS	1	0.773	0.870	24.647	-0.066	-0.066	0.000	0.000	0.000
372	A	396	SER	0	-0.010	-0.002	24.690	-0.009	-0.009	0.000	0.000	0.000
373	A	397	GLN	0	0.005	0.009	27.246	0.002	0.002	0.000	0.000	0.000
374	A	398	GLU	-1	-0.710	-0.851	25.902	-0.044	-0.044	0.000	0.000	0.000
375	A	399	GLY	0	0.065	0.034	25.384	0.000	0.000	0.000	0.000	0.000
376	A	400	SER	0	-0.036	-0.026	26.056	0.005	0.005	0.000	0.000	0.000
377	A	401	GLN	0	-0.013	-0.021	29.574	-0.001	-0.001	0.000	0.000	0.000
378	A	402	PHE	0	0.005	0.018	23.230	0.001	0.001	0.000	0.000	0.000
379	A	403	VAL	0	0.003	-0.005	26.869	0.003	0.003	0.000	0.000	0.000
380	A	404	LYS	1	0.890	0.940	29.034	-0.005	-0.005	0.000	0.000	0.000
381	A	405	GLY	0	-0.018	-0.005	31.892	0.001	0.001	0.000	0.000	0.000
382	A	406	PHE	0	-0.003	0.002	29.037	-0.004	-0.004	0.000	0.000	0.000
383	A	407	GLY	0	0.047	0.028	29.710	0.000	0.000	0.000	0.000	0.000
384	A	408	GLY	0	-0.045	-0.016	26.333	0.009	0.009	0.000	0.000	0.000
385	A	409	ILE	0	-0.019	-0.022	23.944	0.012	0.012	0.000	0.000	0.000
386	A	410	GLY	0	0.036	0.021	23.615	-0.004	-0.004	0.000	0.000	0.000
387	A	411	GLY	0	0.000	0.002	21.606	0.004	0.004	0.000	0.000	0.000
388	A	412	ILE	0	0.016	0.021	19.736	0.003	0.003	0.000	0.000	0.000
389	A	413	LEU	0	0.021	0.014	20.776	-0.013	-0.013	0.000	0.000	0.000
390	A	414	ARG	1	0.802	0.870	14.667	0.273	0.273	0.000	0.000	0.000
391	A	415	TYR	0	-0.023	-0.008	22.090	-0.007	-0.007	0.000	0.000	0.000
392	A	416	ARG	1	0.888	0.949	25.836	0.083	0.083	0.000	0.000	0.000
393	A	417	VAL	0	-0.035	-0.012	26.969	-0.001	-0.001	0.000	0.000	0.000
394	A	418	ASP	-1	-0.875	-0.928	30.025	-0.041	-0.041	0.000	0.000	0.000
395	A	419	PHE	0	-0.017	-0.013	28.087	0.001	0.001	0.000	0.000	0.000
396	A	420	GLN	0	-0.068	-0.032	34.307	0.003	0.003	0.000	0.000	0.000
397	A	421	GLY	0	0.008	0.004	37.855	0.002	0.002	0.000	0.000	0.000
398	A	422	MET	0	-0.078	-0.037	34.688	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:PRO)