FMO DATABASE

FMODB ID: KG9V3

Calculation Name: 2Q4E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q4E

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SZ83

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	343
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5261735.881589
FMO2-HF: Nuclear repulsion	5129423.897579
FMO2-HF: Total energy	-132311.98401
FMO2-MP2: Total energy	-132698.012265

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-7.63	-1.996	2.495	-3.551	-4.575	-0.026

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.010

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	8	ARG	1	0.819	0.896	3.808	1.596	3.389	-0.011	-0.838	-0.943	0.003
4	A	9	ILE	0	-0.014	-0.006	5.572	1.140	1.140	0.000	0.000	0.000	0.000
5	A	10	GLY	0	0.034	0.019	7.953	0.129	0.129	0.000	0.000	0.000	0.000
6	A	11	VAL	0	-0.021	-0.019	11.464	0.126	0.126	0.000	0.000	0.000	0.000
7	A	12	MET	0	0.028	0.023	14.171	0.073	0.073	0.000	0.000	0.000	0.000
8	A	13	GLY	0	0.045	0.006	17.452	0.068	0.068	0.000	0.000	0.000	0.000
9	A	14	CYS	0	-0.085	-0.021	19.050	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.033	0.024	20.453	0.044	0.044	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.756	-0.856	20.814	-0.332	-0.332	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.024	0.012	19.750	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	18	ALA	0	0.023	0.003	16.748	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	19	ARG	1	0.813	0.889	16.318	0.257	0.257	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.782	0.894	17.372	0.284	0.284	0.000	0.000	0.000	0.000
16	A	21	VAL	0	0.031	0.003	12.959	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	22	SER	0	0.029	0.020	12.108	-0.134	-0.134	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.830	0.898	11.437	0.226	0.226	0.000	0.000	0.000	0.000
19	A	24	ALA	0	0.002	0.004	11.798	0.005	0.005	0.000	0.000	0.000	0.000
20	A	25	ILE	0	0.009	-0.019	6.928	0.016	0.016	0.000	0.000	0.000	0.000
21	A	26	HIS	0	-0.027	-0.007	7.329	-0.201	-0.201	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.036	-0.034	8.148	0.079	0.079	0.000	0.000	0.000	0.000
23	A	28	ALA	0	-0.012	0.019	7.017	0.222	0.222	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.001	0.003	5.637	-0.292	-0.292	0.000	0.000	0.000	0.000
25	A	30	ASN	0	-0.036	-0.030	3.339	0.025	0.826	0.027	-0.225	-0.602	-0.001
26	A	31	ALA	0	-0.034	-0.025	2.458	-7.410	-4.951	1.864	-2.392	-1.931	-0.028
27	A	32	THR	0	0.055	0.035	2.257	1.186	1.766	0.616	-0.090	-1.106	0.000
28	A	33	ILE	0	0.012	0.013	4.411	-0.243	-0.242	-0.001	-0.006	0.007	0.000
29	A	34	SER	0	-0.003	-0.001	6.079	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.047	0.020	8.326	0.292	0.292	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.002	0.012	11.818	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	37	ALA	0	-0.003	0.018	14.889	0.059	0.059	0.000	0.000	0.000	0.000
33	A	38	SER	0	-0.030	-0.047	18.526	0.024	0.024	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.951	0.989	22.011	0.287	0.287	0.000	0.000	0.000	0.000
35	A	40	SER	0	0.044	0.003	25.107	0.013	0.013	0.000	0.000	0.000	0.000
36	A	41	LEU	0	0.046	0.015	22.282	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.840	-0.900	23.196	-0.299	-0.299	0.000	0.000	0.000	0.000
38	A	43	LYS	1	0.920	0.948	24.287	0.285	0.285	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.039	0.022	19.313	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.951	0.988	19.536	0.361	0.361	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.003	0.013	21.052	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	47	PHE	0	-0.011	-0.015	16.865	0.017	0.017	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.044	0.015	16.672	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	49	THR	0	-0.018	-0.008	17.442	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.003	0.000	19.455	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.100	-0.060	16.256	0.015	0.015	0.000	0.000	0.000	0.000
47	A	52	ASN	0	-0.058	-0.028	14.656	0.002	0.002	0.000	0.000	0.000	0.000
48	A	53	TYR	0	-0.046	-0.041	13.148	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	54	PRO	0	0.032	0.017	9.483	0.063	0.063	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.900	-0.950	12.681	-0.635	-0.635	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.055	-0.029	9.843	0.021	0.021	0.000	0.000	0.000	0.000
52	A	57	THR	0	-0.068	-0.024	10.243	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.805	0.900	12.013	1.058	1.058	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.025	-0.026	14.607	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	60	HIS	0	0.013	0.028	15.551	0.127	0.127	0.000	0.000	0.000	0.000
56	A	61	GLY	0	-0.052	-0.046	19.528	0.011	0.011	0.000	0.000	0.000	0.000
57	A	62	SER	0	0.017	0.002	21.809	0.028	0.028	0.000	0.000	0.000	0.000
58	A	63	TYR	0	0.015	0.005	20.745	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.770	-0.897	20.551	-0.331	-0.331	0.000	0.000	0.000	0.000
60	A	65	SER	0	-0.059	-0.046	20.015	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.008	-0.011	13.858	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.006	-0.005	16.412	-0.081	-0.081	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.880	-0.927	18.324	-0.296	-0.296	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.796	-0.884	14.556	-0.905	-0.905	0.000	0.000	0.000	0.000
65	A	70	PRO	0	0.021	0.007	14.867	-0.086	-0.086	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.864	-0.914	10.752	-1.063	-1.063	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.063	-0.034	9.958	-0.442	-0.442	0.000	0.000	0.000	0.000
68	A	73	ASP	-1	-0.742	-0.850	6.135	-3.056	-3.056	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.018	-0.013	8.998	0.350	0.350	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.008	-0.009	10.800	-0.154	-0.154	0.000	0.000	0.000	0.000
71	A	76	TYR	0	-0.042	-0.037	12.697	0.075	0.075	0.000	0.000	0.000	0.000
72	A	77	VAL	0	0.020	-0.009	14.267	0.004	0.004	0.000	0.000	0.000	0.000
73	A	78	PRO	0	-0.031	-0.018	17.345	0.064	0.064	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.042	-0.010	20.043	0.033	0.033	0.000	0.000	0.000	0.000
75	A	80	PRO	0	0.030	0.018	23.125	0.010	0.010	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.032	-0.056	26.199	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	82	SER	0	-0.024	-0.015	27.581	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.047	-0.010	25.695	0.003	0.003	0.000	0.000	0.000	0.000
79	A	84	HIS	1	0.814	0.888	23.480	0.237	0.237	0.000	0.000	0.000	0.000
80	A	85	VAL	0	0.043	0.013	24.821	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.854	-0.912	27.155	-0.216	-0.216	0.000	0.000	0.000	0.000
82	A	87	TRP	0	-0.028	-0.049	22.248	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.000	0.008	20.980	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	89	ILE	0	0.006	-0.002	21.451	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	90	LYS	1	0.866	0.937	22.972	0.248	0.248	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.025	-0.013	17.749	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.031	0.008	18.035	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.940	-0.960	18.894	-0.152	-0.152	0.000	0.000	0.000	0.000
89	A	94	LYS	1	0.781	0.892	18.595	0.313	0.313	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.005	0.001	15.938	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.767	0.899	13.422	0.699	0.699	0.000	0.000	0.000	0.000
92	A	97	HIS	0	0.066	0.048	9.758	0.070	0.070	0.000	0.000	0.000	0.000
93	A	98	ILE	0	0.004	0.004	13.436	-0.177	-0.177	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.020	0.009	11.820	0.084	0.084	0.000	0.000	0.000	0.000
95	A	100	LEU	0	-0.033	-0.030	14.969	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.772	-0.871	18.687	-0.328	-0.328	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.830	0.937	20.517	0.222	0.222	0.000	0.000	0.000	0.000
98	A	103	PRO	0	0.019	-0.010	23.822	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	104	VAL	0	-0.005	0.005	22.481	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.028	0.010	24.900	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	106	MET	0	0.006	0.006	27.979	0.004	0.004	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.029	-0.023	30.902	0.016	0.016	0.000	0.000	0.000	0.000
103	A	108	VAL	0	0.009	-0.005	30.182	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.004	0.008	30.491	0.004	0.004	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.873	-0.944	29.526	-0.124	-0.124	0.000	0.000	0.000	0.000
106	A	111	PHE	0	-0.013	-0.018	22.699	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.707	-0.827	26.218	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	113	LYS	1	0.972	0.996	27.168	0.085	0.085	0.000	0.000	0.000	0.000
109	A	114	ILE	0	-0.031	-0.014	22.330	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	115	VAL	0	-0.043	-0.011	22.838	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	116	ASP	-1	-0.841	-0.922	23.106	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.019	0.001	23.971	0.012	0.012	0.000	0.000	0.000	0.000
113	A	118	CYS	0	-0.060	-0.038	19.187	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.944	-0.960	19.484	0.078	0.078	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.068	-0.030	21.451	0.029	0.029	0.000	0.000	0.000	0.000
116	A	121	ASN	0	-0.076	-0.047	18.913	0.017	0.017	0.000	0.000	0.000	0.000
117	A	122	GLY	0	-0.029	-0.002	17.666	0.001	0.001	0.000	0.000	0.000	0.000
118	A	123	VAL	0	-0.051	-0.028	14.491	0.027	0.027	0.000	0.000	0.000	0.000
119	A	124	GLN	0	-0.036	-0.025	12.794	0.020	0.020	0.000	0.000	0.000	0.000
120	A	125	ILE	0	0.009	-0.001	14.564	-0.122	-0.122	0.000	0.000	0.000	0.000
121	A	126	MET	0	-0.070	-0.035	13.271	0.116	0.116	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.728	-0.799	17.120	-0.200	-0.200	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.079	0.034	17.731	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	129	THR	0	-0.093	-0.067	18.813	0.004	0.004	0.000	0.000	0.000	0.000
125	A	130	MET	0	0.008	0.000	17.691	0.026	0.026	0.000	0.000	0.000	0.000
126	A	131	TRP	0	0.065	0.016	19.085	0.018	0.018	0.000	0.000	0.000	0.000
127	A	132	VAL	0	-0.012	0.013	19.914	0.020	0.020	0.000	0.000	0.000	0.000
128	A	133	HIS	1	0.865	0.929	15.931	0.152	0.152	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.024	-0.004	18.024	0.032	0.032	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.099	0.034	18.657	0.016	0.016	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.803	0.869	21.184	0.057	0.057	0.000	0.000	0.000	0.000
132	A	137	THR	0	-0.064	-0.036	22.704	0.003	0.003	0.000	0.000	0.000	0.000
133	A	138	ALA	0	-0.020	-0.006	22.318	0.010	0.010	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.028	0.018	24.405	0.006	0.006	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.016	-0.029	27.512	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.884	0.932	23.992	-0.128	-0.128	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.787	-0.883	25.844	0.138	0.138	0.000	0.000	0.000	0.000
138	A	143	PHE	0	-0.057	-0.011	29.952	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	144	LEU	0	-0.013	-0.005	31.751	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.033	-0.026	31.166	0.002	0.002	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.784	-0.872	33.683	0.086	0.086	0.000	0.000	0.000	0.000
142	A	147	SER	0	0.047	0.019	36.432	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-1.007	-1.014	39.538	0.064	0.064	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.891	0.918	35.352	-0.079	-0.079	0.000	0.000	0.000	0.000
145	A	150	PHE	0	0.041	0.053	37.459	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	151	GLY	0	-0.064	-0.016	39.433	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	152	GLN	0	-0.010	-0.017	39.580	0.007	0.007	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.038	0.017	36.182	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.885	0.948	39.951	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	155	THR	0	0.029	0.002	41.118	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	156	VAL	0	0.022	-0.003	34.902	0.003	0.003	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.038	-0.004	38.256	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.010	0.002	33.275	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	159	CYS	0	-0.073	-0.010	35.169	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	160	PHE	0	0.058	0.007	29.097	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	161	SER	0	-0.061	-0.025	34.108	0.002	0.002	0.000	0.000	0.000	0.000
157	A	162	PHE	0	-0.022	0.025	30.923	0.001	0.001	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.012	-0.014	34.865	0.003	0.003	0.000	0.000	0.000	0.000
159	A	164	GLY	0	-0.025	-0.026	36.166	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.845	-0.926	36.415	-0.124	-0.124	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.838	-0.930	39.154	-0.095	-0.095	0.000	0.000	0.000	0.000
162	A	167	ASP	-1	-0.880	-0.928	35.757	-0.150	-0.150	0.000	0.000	0.000	0.000
163	A	168	PHE	0	-0.015	0.009	31.960	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.027	-0.022	36.152	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.861	0.943	38.799	0.107	0.107	0.000	0.000	0.000	0.000
166	A	171	ASN	0	-0.036	-0.049	35.651	0.001	0.001	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.791	-0.863	30.989	-0.197	-0.197	0.000	0.000	0.000	0.000
168	A	173	ILE	0	0.038	-0.011	27.332	0.009	0.009	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.795	0.884	28.187	0.191	0.191	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.031	0.018	32.468	0.011	0.011	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.763	0.889	34.279	0.152	0.152	0.000	0.000	0.000	0.000
172	A	177	PRO	0	0.047	0.023	34.895	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	178	GLY	0	-0.002	0.000	35.469	0.001	0.001	0.000	0.000	0.000	0.000
174	A	179	LEU	0	-0.080	-0.030	30.609	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.745	-0.854	27.975	-0.216	-0.216	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.016	0.008	31.113	0.008	0.008	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.007	-0.004	30.655	0.009	0.009	0.000	0.000	0.000	0.000
178	A	183	GLY	0	0.020	0.019	33.863	0.009	0.009	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.006	-0.006	32.888	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	185	LEU	0	0.013	0.019	33.236	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.020	-0.009	30.825	0.001	0.001	0.000	0.000	0.000	0.000
182	A	187	ASP	-1	-0.866	-0.940	27.463	-0.185	-0.185	0.000	0.000	0.000	0.000
183	A	188	ALA	0	-0.018	-0.024	28.610	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	189	GLY	0	0.038	-0.009	31.007	0.007	0.007	0.000	0.000	0.000	0.000
185	A	190	TRP	0	0.008	0.011	24.157	0.010	0.010	0.000	0.000	0.000	0.000
186	A	191	TYR	0	0.005	-0.002	23.768	0.002	0.002	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.029	0.026	28.469	0.012	0.012	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.015	0.001	30.979	0.012	0.012	0.000	0.000	0.000	0.000
189	A	194	ARG	1	0.847	0.923	22.434	0.084	0.084	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.003	0.001	28.634	0.015	0.015	0.000	0.000	0.000	0.000
191	A	196	THR	0	-0.052	-0.028	29.977	0.013	0.013	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.007	-0.002	29.527	0.009	0.009	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.032	-0.011	25.615	0.012	0.012	0.000	0.000	0.000	0.000
194	A	199	ALA	0	-0.014	-0.014	29.178	0.012	0.012	0.000	0.000	0.000	0.000
195	A	200	ASN	0	-0.023	-0.022	32.602	0.010	0.010	0.000	0.000	0.000	0.000
196	A	201	ASN	0	-0.039	-0.017	29.914	0.012	0.012	0.000	0.000	0.000	0.000
197	A	202	PHE	0	-0.008	-0.006	24.986	0.006	0.006	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.849	-0.906	29.689	0.067	0.067	0.000	0.000	0.000	0.000
199	A	204	LEU	0	0.005	-0.010	31.874	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	205	PRO	0	0.011	0.013	34.445	0.005	0.005	0.000	0.000	0.000	0.000
201	A	206	LYS	1	0.915	0.946	37.825	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	207	THR	0	-0.054	-0.022	41.150	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	208	VAL	0	0.024	0.003	38.083	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	THR	0	-0.006	0.011	41.350	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	210	ALA	0	0.028	0.034	42.077	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	PHE	0	-0.039	-0.018	42.227	0.003	0.003	0.000	0.000	0.000	0.000
207	A	212	PRO	0	0.036	0.002	45.535	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	213	GLY	0	-0.026	-0.005	47.374	0.000	0.000	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.030	-0.005	43.157	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	215	VAL	0	0.002	0.002	43.129	0.001	0.001	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.023	0.000	41.874	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	217	ASN	0	0.000	0.001	39.683	0.005	0.005	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.864	-0.935	43.440	-0.075	-0.075	0.000	0.000	0.000	0.000
214	A	219	ALA	0	-0.089	-0.040	41.406	0.002	0.002	0.000	0.000	0.000	0.000
215	A	220	GLY	0	0.018	0.002	42.484	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	221	VAL	0	-0.055	-0.019	36.525	0.001	0.001	0.000	0.000	0.000	0.000
217	A	222	ILE	0	0.001	0.005	37.653	0.003	0.003	0.000	0.000	0.000	0.000
218	A	223	LEU	0	-0.005	0.000	37.768	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	224	SER	0	-0.006	-0.010	38.966	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	225	CYS	0	0.041	0.023	38.694	0.002	0.002	0.000	0.000	0.000	0.000
221	A	226	GLY	0	0.025	0.011	39.160	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.003	0.006	39.292	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	SER	0	0.011	-0.001	40.362	0.001	0.001	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.009	-0.014	35.932	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	230	SER	0	-0.002	0.021	40.302	0.002	0.002	0.000	0.000	0.000	0.000
226	A	231	TRP	0	-0.073	-0.030	35.366	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	232	GLU	-1	-0.885	-0.956	41.596	0.019	0.019	0.000	0.000	0.000	0.000
228	A	233	ASP	-1	-0.789	-0.868	41.954	0.034	0.034	0.000	0.000	0.000	0.000
229	A	234	GLY	0	-0.048	-0.033	45.439	0.003	0.003	0.000	0.000	0.000	0.000
230	A	235	ARG	1	0.762	0.869	36.929	-0.042	-0.042	0.000	0.000	0.000	0.000
231	A	236	THR	0	-0.002	-0.011	42.182	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	237	ALA	0	0.033	0.028	37.929	0.003	0.003	0.000	0.000	0.000	0.000
233	A	238	THR	0	-0.014	0.000	39.010	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	ILE	0	-0.024	0.011	34.892	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	TYR	0	0.019	-0.023	36.327	0.001	0.001	0.000	0.000	0.000	0.000
236	A	241	CYS	0	-0.051	-0.004	34.526	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	242	SER	0	0.036	-0.013	35.974	0.002	0.002	0.000	0.000	0.000	0.000
238	A	243	PHE	0	0.006	0.027	32.217	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	244	LEU	0	0.020	0.011	36.953	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	245	ALA	0	-0.008	0.008	38.861	0.005	0.005	0.000	0.000	0.000	0.000
241	A	246	ASN	0	0.033	0.010	37.892	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.016	0.012	31.122	0.002	0.002	0.000	0.000	0.000	0.000
243	A	248	THR	0	-0.021	-0.016	34.578	0.008	0.008	0.000	0.000	0.000	0.000
244	A	249	MET	0	-0.055	-0.016	28.998	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-0.758	-0.890	32.818	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	251	ILE	0	-0.024	0.001	29.760	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	252	THR	0	-0.060	-0.050	34.297	0.004	0.004	0.000	0.000	0.000	0.000
248	A	253	ALA	0	0.046	0.036	35.666	0.001	0.001	0.000	0.000	0.000	0.000
249	A	254	ILE	0	0.004	-0.008	37.745	0.003	0.003	0.000	0.000	0.000	0.000
250	A	255	GLY	0	0.060	0.036	40.665	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	THR	0	-0.103	-0.056	41.405	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	257	LYS	1	0.873	0.936	42.701	-0.051	-0.051	0.000	0.000	0.000	0.000
253	A	258	GLY	0	0.065	0.033	40.496	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	THR	0	-0.097	-0.044	40.132	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	260	LEU	0	-0.003	0.008	32.191	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	ARG	1	0.957	0.973	35.835	0.005	0.005	0.000	0.000	0.000	0.000
257	A	262	VAL	0	-0.016	0.004	29.644	0.004	0.004	0.000	0.000	0.000	0.000
258	A	263	HIS	0	0.038	0.030	33.094	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	264	ASP	-1	-0.750	-0.847	28.301	-0.063	-0.063	0.000	0.000	0.000	0.000
260	A	265	PHE	0	0.022	-0.002	27.079	0.000	0.000	0.000	0.000	0.000	0.000
261	A	266	ILE	0	-0.045	-0.015	25.392	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	267	ILE	0	-0.047	-0.046	22.278	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	268	PRO	0	0.020	0.020	23.132	0.009	0.009	0.000	0.000	0.000	0.000
264	A	269	TYR	0	0.005	-0.003	26.201	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	270	LYS	1	0.903	0.933	25.833	0.052	0.052	0.000	0.000	0.000	0.000
266	A	271	GLU	-1	-0.811	-0.872	19.107	-0.227	-0.227	0.000	0.000	0.000	0.000
267	A	272	THR	0	0.037	0.022	21.026	0.002	0.002	0.000	0.000	0.000	0.000
268	A	273	GLU	-1	-0.881	-0.923	22.819	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	274	ALA	0	0.034	0.024	24.643	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	275	SER	0	-0.015	-0.024	26.622	0.011	0.011	0.000	0.000	0.000	0.000
271	A	276	PHE	0	-0.003	0.007	29.211	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	277	THR	0	-0.048	-0.051	32.440	0.003	0.003	0.000	0.000	0.000	0.000
273	A	278	THR	0	-0.039	-0.025	35.276	0.009	0.009	0.000	0.000	0.000	0.000
274	A	279	SER	0	-0.015	0.017	37.661	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	280	THR	0	0.057	0.011	40.731	0.001	0.001	0.000	0.000	0.000	0.000
276	A	281	LYS	1	0.889	0.953	43.157	-0.036	-0.036	0.000	0.000	0.000	0.000
277	A	282	ALA	0	0.014	0.023	45.687	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	283	TRP	0	0.018	0.008	47.586	0.000	0.000	0.000	0.000	0.000	0.000
279	A	284	PHE	0	0.018	0.013	51.252	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	285	ASN	0	-0.001	-0.005	54.165	0.001	0.001	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.904	-0.960	56.862	0.013	0.013	0.000	0.000	0.000	0.000
282	A	287	LEU	0	0.012	0.012	60.299	0.000	0.000	0.000	0.000	0.000	0.000
283	A	288	VAL	0	-0.042	-0.030	56.501	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	289	THR	0	-0.009	0.004	58.296	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	290	ALA	0	-0.035	-0.022	54.113	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	291	TRP	0	0.024	0.012	46.437	0.002	0.002	0.000	0.000	0.000	0.000
287	A	292	VAL	0	-0.037	-0.019	50.878	0.000	0.000	0.000	0.000	0.000	0.000
288	A	293	SER	0	-0.033	-0.025	46.789	0.001	0.001	0.000	0.000	0.000	0.000
289	A	294	PRO	0	-0.028	-0.005	45.388	0.001	0.001	0.000	0.000	0.000	0.000
290	A	295	PRO	0	-0.026	-0.023	40.983	0.002	0.002	0.000	0.000	0.000	0.000
291	A	296	SER	0	-0.023	0.004	38.316	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	297	GLU	-1	-0.774	-0.892	35.492	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	298	HIS	0	0.002	0.027	32.007	0.002	0.002	0.000	0.000	0.000	0.000
294	A	299	THR	0	-0.013	-0.036	28.795	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	300	VAL	0	-0.014	0.023	23.809	0.012	0.012	0.000	0.000	0.000	0.000
296	A	301	LYS	1	0.852	0.917	23.347	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	302	THR	0	-0.036	-0.025	19.823	0.022	0.022	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.936	-0.966	15.868	0.061	0.061	0.000	0.000	0.000	0.000
299	A	304	LEU	0	0.007	0.004	11.456	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	305	PRO	0	0.072	0.039	15.114	0.015	0.015	0.000	0.000	0.000	0.000
301	A	306	GLN	0	0.080	0.047	15.544	0.018	0.018	0.000	0.000	0.000	0.000
302	A	307	GLU	-1	-0.800	-0.894	15.356	-0.289	-0.289	0.000	0.000	0.000	0.000
303	A	308	ALA	0	0.026	0.009	11.956	-0.098	-0.098	0.000	0.000	0.000	0.000
304	A	309	CYS	0	-0.089	-0.048	11.210	-0.023	-0.023	0.000	0.000	0.000	0.000
305	A	310	MET	0	-0.050	-0.011	12.848	0.079	0.079	0.000	0.000	0.000	0.000
306	A	311	VAL	0	0.029	0.007	7.635	0.013	0.013	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.911	0.973	7.791	-0.288	-0.288	0.000	0.000	0.000	0.000
308	A	313	GLU	-1	-0.866	-0.924	8.876	0.591	0.591	0.000	0.000	0.000	0.000
309	A	314	PHE	0	-0.044	-0.016	8.950	0.114	0.114	0.000	0.000	0.000	0.000
310	A	315	ALA	0	0.000	0.007	5.655	0.000	0.000	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.780	0.886	7.367	0.161	0.161	0.000	0.000	0.000	0.000
312	A	317	LEU	0	-0.004	-0.020	6.097	-0.087	-0.087	0.000	0.000	0.000	0.000
313	A	318	VAL	0	0.045	0.047	9.005	-0.215	-0.215	0.000	0.000	0.000	0.000
314	A	331	TYR	0	0.048	0.005	19.953	0.003	0.003	0.000	0.000	0.000	0.000
315	A	332	TRP	0	0.045	0.033	16.795	-0.054	-0.054	0.000	0.000	0.000	0.000
316	A	333	PRO	0	0.130	0.072	18.907	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	334	SER	0	0.000	-0.005	21.665	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	335	ILE	0	-0.010	-0.032	22.525	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	336	SER	0	-0.009	-0.039	22.271	-0.014	-0.014	0.000	0.000	0.000	0.000
320	A	337	ARG	1	0.848	0.891	24.661	0.006	0.006	0.000	0.000	0.000	0.000
321	A	338	LYS	1	0.835	0.927	27.417	-0.052	-0.052	0.000	0.000	0.000	0.000
322	A	339	THR	0	0.034	0.005	26.480	0.003	0.003	0.000	0.000	0.000	0.000
323	A	340	GLN	0	-0.013	-0.011	27.819	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	341	LEU	0	-0.010	0.003	29.661	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	342	VAL	0	0.003	-0.003	32.623	0.000	0.000	0.000	0.000	0.000	0.000
326	A	343	VAL	0	-0.018	-0.007	30.657	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	344	ASP	-1	-0.743	-0.876	33.454	-0.073	-0.073	0.000	0.000	0.000	0.000
328	A	345	ALA	0	0.017	0.022	35.826	0.002	0.002	0.000	0.000	0.000	0.000
329	A	346	VAL	0	0.005	-0.011	36.856	0.002	0.002	0.000	0.000	0.000	0.000
330	A	347	LYS	1	0.907	0.942	36.991	0.073	0.073	0.000	0.000	0.000	0.000
331	A	348	GLU	-1	-0.959	-0.980	38.963	-0.032	-0.032	0.000	0.000	0.000	0.000
332	A	349	SER	0	-0.011	-0.032	41.317	0.001	0.001	0.000	0.000	0.000	0.000
333	A	350	VAL	0	-0.050	-0.018	41.364	0.002	0.002	0.000	0.000	0.000	0.000
334	A	351	ASP	-1	-0.821	-0.904	42.389	-0.060	-0.060	0.000	0.000	0.000	0.000
335	A	352	LYS	1	0.756	0.891	44.602	0.043	0.043	0.000	0.000	0.000	0.000
336	A	353	ASN	0	-0.004	-0.022	46.780	0.002	0.002	0.000	0.000	0.000	0.000
337	A	354	TYR	0	0.024	0.013	45.191	0.003	0.003	0.000	0.000	0.000	0.000
338	A	355	GLN	0	-0.010	0.019	47.063	0.002	0.002	0.000	0.000	0.000	0.000
339	A	356	GLN	0	-0.001	0.024	45.356	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	357	ILE	0	0.000	-0.023	40.572	0.002	0.002	0.000	0.000	0.000	0.000
341	A	358	SER	0	-0.036	-0.026	41.223	0.002	0.002	0.000	0.000	0.000	0.000
342	A	359	LEU	0	-0.012	-0.010	35.820	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	360	SER	0	-0.038	-0.011	38.402	0.011	0.011	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)