FMO DATABASE

FMODB ID: QN14Y

Calculation Name: 3H5T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H5T

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NMF0

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:

Apendix: None

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	338
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4665039.865344
FMO2-HF: Nuclear repulsion	4537496.861953
FMO2-HF: Total energy	-127543.003391
FMO2-MP2: Total energy	-127916.133809

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:7:GLN)

Summations of interaction energy for fragment #1(A:7: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.
-10.242	-3.645	5.688	-4.082	-8.201	-0.026

Interaction energy analysis for fragmet #1(A:7:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.002

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	9	TYR	0	0.033	0.007	2.680	-6.154	-3.413	0.572	-1.598	-1.715	-0.010
4	A	10	GLY	0	0.014	0.004	5.325	-0.836	-0.770	-0.001	-0.002	-0.062	0.000
5	A	11	THR	0	0.023	0.019	2.471	-2.091	-0.184	1.232	-1.073	-2.065	-0.004
6	A	12	LEU	0	0.032	0.004	3.319	0.618	0.986	0.015	-0.071	-0.312	0.000
7	A	13	ALA	0	-0.040	-0.025	5.985	0.754	0.754	0.000	0.000	0.000	0.000
8	A	14	SER	0	0.004	0.007	7.989	0.515	0.515	0.000	0.000	0.000	0.000
9	A	15	ILE	0	0.020	0.003	5.752	0.342	0.342	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.040	-0.025	9.532	0.342	0.342	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.003	-0.005	11.870	0.221	0.221	0.000	0.000	0.000	0.000
12	A	18	LYS	1	0.767	0.885	12.405	1.815	1.815	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.021	-0.014	13.287	0.133	0.133	0.000	0.000	0.000	0.000
14	A	20	GLY	0	-0.016	0.013	16.046	0.107	0.107	0.000	0.000	0.000	0.000
15	A	21	ILE	0	-0.046	-0.010	13.307	0.097	0.097	0.000	0.000	0.000	0.000
16	A	22	SER	0	0.022	0.008	14.792	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	23	ARG	1	1.014	0.982	9.668	0.593	0.593	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.021	-0.012	10.548	-0.186	-0.186	0.000	0.000	0.000	0.000
19	A	25	THR	0	0.042	0.025	13.208	0.020	0.020	0.000	0.000	0.000	0.000
20	A	26	VAL	0	0.053	0.032	7.928	0.049	0.049	0.000	0.000	0.000	0.000
21	A	27	SER	0	0.001	-0.002	9.132	-0.093	-0.093	0.000	0.000	0.000	0.000
22	A	28	ASN	0	0.019	-0.005	10.084	0.114	0.114	0.000	0.000	0.000	0.000
23	A	29	ALA	0	0.038	0.040	11.514	0.122	0.122	0.000	0.000	0.000	0.000
24	A	30	TYR	0	0.016	0.006	7.260	-0.134	-0.134	0.000	0.000	0.000	0.000
25	A	31	ASN	0	-0.034	-0.024	8.448	0.337	0.337	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.744	0.864	12.516	0.513	0.513	0.000	0.000	0.000	0.000
27	A	33	PRO	0	0.051	0.012	15.668	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.797	-0.883	17.428	-0.371	-0.371	0.000	0.000	0.000	0.000
29	A	35	GLN	0	-0.084	-0.035	17.923	0.048	0.048	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.045	-0.021	15.195	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.010	-0.019	19.955	0.010	0.010	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.042	0.017	19.806	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.803	-0.895	19.606	-0.556	-0.556	0.000	0.000	0.000	0.000
34	A	40	LEU	0	-0.038	-0.009	16.992	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.890	0.936	13.944	0.664	0.664	0.000	0.000	0.000	0.000
36	A	42	GLN	0	-0.056	-0.034	14.698	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	43	ARG	1	1.006	1.015	15.268	0.665	0.665	0.000	0.000	0.000	0.000
38	A	44	ILE	0	-0.045	-0.014	10.732	-0.129	-0.129	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.020	-0.007	10.364	-0.317	-0.317	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.771	-0.881	11.575	-1.157	-1.157	0.000	0.000	0.000	0.000
41	A	47	THR	0	-0.087	-0.062	11.165	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.009	-0.009	7.432	-0.236	-0.236	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.925	-0.949	8.129	-1.560	-1.560	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.837	-0.906	10.024	-1.371	-1.371	0.000	0.000	0.000	0.000
45	A	51	MET	0	-0.145	-0.068	6.571	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.014	0.020	5.905	-0.705	-0.705	0.000	0.000	0.000	0.000
47	A	53	TYR	0	-0.041	-0.031	2.642	-5.140	-3.625	3.870	-1.338	-4.047	-0.012
48	A	68	ALA	0	0.018	0.008	18.946	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	69	GLY	0	0.009	-0.005	19.867	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	70	ALA	0	-0.057	-0.024	20.833	0.070	0.070	0.000	0.000	0.000	0.000
51	A	71	ILE	0	0.043	0.041	19.477	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	72	GLY	0	0.043	0.003	22.956	0.033	0.033	0.000	0.000	0.000	0.000
53	A	73	VAL	0	-0.040	-0.016	22.751	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	74	LEU	0	-0.038	-0.001	25.737	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	75	LEU	0	0.023	0.014	28.217	0.001	0.001	0.000	0.000	0.000	0.000
56	A	76	THR	0	-0.029	-0.005	30.535	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	77	GLU	-1	-0.806	-0.883	31.991	0.265	0.265	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.885	-0.943	33.180	0.291	0.291	0.000	0.000	0.000	0.000
59	A	79	LEU	0	-0.034	-0.031	27.614	0.018	0.018	0.000	0.000	0.000	0.000
60	A	80	THR	0	-0.043	-0.038	28.657	0.028	0.028	0.000	0.000	0.000	0.000
61	A	81	TYR	0	0.058	0.021	28.663	0.024	0.024	0.000	0.000	0.000	0.000
62	A	82	ALA	0	-0.004	-0.008	24.940	0.014	0.014	0.000	0.000	0.000	0.000
63	A	83	PHE	0	-0.065	-0.041	22.078	0.065	0.065	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.923	-0.938	25.353	0.412	0.412	0.000	0.000	0.000	0.000
65	A	85	ASP	-1	-0.794	-0.850	28.088	0.387	0.387	0.000	0.000	0.000	0.000
66	A	86	MET	0	-0.013	-0.020	24.840	0.045	0.045	0.000	0.000	0.000	0.000
67	A	87	ALA	0	0.049	0.033	23.774	0.043	0.043	0.000	0.000	0.000	0.000
68	A	88	SER	0	0.011	-0.016	23.995	0.011	0.011	0.000	0.000	0.000	0.000
69	A	89	VAL	0	-0.014	0.009	20.416	0.042	0.042	0.000	0.000	0.000	0.000
70	A	90	ASP	-1	-0.943	-0.973	19.507	0.761	0.761	0.000	0.000	0.000	0.000
71	A	91	PHE	0	-0.016	-0.009	19.067	0.050	0.050	0.000	0.000	0.000	0.000
72	A	92	LEU	0	0.031	0.011	19.722	0.021	0.021	0.000	0.000	0.000	0.000
73	A	93	ALA	0	-0.003	0.001	15.719	0.084	0.084	0.000	0.000	0.000	0.000
74	A	94	GLY	0	-0.008	0.000	14.853	0.136	0.136	0.000	0.000	0.000	0.000
75	A	95	VAL	0	-0.014	-0.008	15.804	0.022	0.022	0.000	0.000	0.000	0.000
76	A	96	ALA	0	0.005	-0.004	14.621	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	97	GLN	0	-0.065	-0.008	10.605	0.276	0.276	0.000	0.000	0.000	0.000
78	A	98	ALA	0	-0.040	-0.011	11.645	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	99	ALA	0	-0.016	-0.017	13.995	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	100	GLY	0	0.025	0.021	11.310	0.111	0.111	0.000	0.000	0.000	0.000
81	A	101	ASP	-1	-0.959	-0.977	11.575	1.094	1.094	0.000	0.000	0.000	0.000
82	A	102	THR	0	-0.080	-0.036	13.725	-0.166	-0.166	0.000	0.000	0.000	0.000
83	A	103	GLN	0	-0.045	-0.025	17.070	0.060	0.060	0.000	0.000	0.000	0.000
84	A	104	LEU	0	0.038	0.011	18.289	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	105	THR	0	-0.011	-0.004	20.820	0.018	0.018	0.000	0.000	0.000	0.000
86	A	106	LEU	0	-0.009	0.000	23.129	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	107	ILE	0	-0.015	-0.015	26.052	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	108	PRO	0	-0.003	0.009	29.683	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	109	ALA	0	0.030	0.003	32.091	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	110	SER	0	-0.004	-0.004	35.175	0.000	0.000	0.000	0.000	0.000	0.000
91	A	111	PRO	0	0.080	0.043	37.251	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	112	ALA	0	-0.001	0.002	39.404	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	113	SER	0	0.001	-0.001	43.080	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	114	SER	0	-0.036	-0.018	45.912	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	115	VAL	0	-0.021	0.010	40.860	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	116	ASP	-1	-0.781	-0.872	44.267	0.144	0.144	0.000	0.000	0.000	0.000
97	A	117	HIS	0	-0.005	-0.036	42.829	0.006	0.006	0.000	0.000	0.000	0.000
98	A	118	VAL	0	0.017	0.019	42.751	0.005	0.005	0.000	0.000	0.000	0.000
99	A	119	SER	0	-0.045	-0.037	42.389	0.005	0.005	0.000	0.000	0.000	0.000
100	A	120	ALA	0	0.030	0.018	39.037	0.009	0.009	0.000	0.000	0.000	0.000
101	A	121	GLN	0	0.006	-0.015	38.113	0.007	0.007	0.000	0.000	0.000	0.000
102	A	122	GLN	0	-0.057	-0.021	38.918	0.004	0.004	0.000	0.000	0.000	0.000
103	A	123	LEU	0	0.000	0.017	34.036	0.005	0.005	0.000	0.000	0.000	0.000
104	A	124	VAL	0	0.029	0.003	33.651	0.013	0.013	0.000	0.000	0.000	0.000
105	A	125	ASN	0	-0.060	-0.035	34.034	0.004	0.004	0.000	0.000	0.000	0.000
106	A	126	ASN	0	-0.077	-0.037	35.110	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	127	ALA	0	0.006	0.018	30.322	0.016	0.016	0.000	0.000	0.000	0.000
108	A	128	ALA	0	-0.014	0.002	29.247	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	129	VAL	0	-0.056	-0.021	25.366	0.027	0.027	0.000	0.000	0.000	0.000
110	A	130	ASP	-1	-0.824	-0.925	24.163	0.268	0.268	0.000	0.000	0.000	0.000
111	A	131	GLY	0	0.006	-0.015	26.079	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	132	VAL	0	-0.056	-0.030	25.781	0.034	0.034	0.000	0.000	0.000	0.000
113	A	133	VAL	0	0.020	0.000	22.298	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	134	ILE	0	0.007	0.003	25.774	0.013	0.013	0.000	0.000	0.000	0.000
115	A	135	TYR	0	-0.036	-0.039	26.577	0.002	0.002	0.000	0.000	0.000	0.000
116	A	136	SER	0	0.013	-0.010	28.632	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	137	VAL	0	-0.031	-0.003	31.496	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	138	ALA	0	0.034	0.022	34.199	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	139	LYS	1	0.767	0.848	37.822	-0.152	-0.152	0.000	0.000	0.000	0.000
120	A	140	GLY	0	0.027	0.011	39.788	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	141	ASP	-1	-0.796	-0.878	37.474	0.213	0.213	0.000	0.000	0.000	0.000
122	A	142	PRO	0	-0.002	0.000	39.256	0.000	0.000	0.000	0.000	0.000	0.000
123	A	143	HIS	0	-0.029	-0.042	35.359	0.000	0.000	0.000	0.000	0.000	0.000
124	A	144	ILE	0	-0.004	0.007	34.490	0.006	0.006	0.000	0.000	0.000	0.000
125	A	145	ASP	-1	-0.815	-0.899	36.790	0.143	0.143	0.000	0.000	0.000	0.000
126	A	146	ALA	0	-0.050	-0.022	37.524	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	147	ILE	0	-0.004	-0.002	31.878	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	148	ARG	1	0.803	0.880	35.221	-0.148	-0.148	0.000	0.000	0.000	0.000
129	A	149	ALA	0	-0.049	-0.026	37.419	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	150	ARG	1	0.787	0.888	30.706	-0.232	-0.232	0.000	0.000	0.000	0.000
131	A	151	GLY	0	-0.006	0.006	35.779	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	152	LEU	0	-0.065	-0.021	29.426	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	153	PRO	0	-0.007	-0.005	27.700	0.001	0.001	0.000	0.000	0.000	0.000
134	A	154	ALA	0	0.037	0.012	28.106	0.024	0.024	0.000	0.000	0.000	0.000
135	A	155	VAL	0	-0.005	0.007	24.071	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	156	ILE	0	-0.018	-0.011	27.518	0.015	0.015	0.000	0.000	0.000	0.000
137	A	157	ALA	0	0.017	0.016	25.524	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	158	ASP	-1	-0.823	-0.908	27.611	0.329	0.329	0.000	0.000	0.000	0.000
139	A	159	GLN	0	-0.076	-0.033	30.236	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	160	PRO	0	0.007	0.016	32.401	0.014	0.014	0.000	0.000	0.000	0.000
141	A	161	ALA	0	0.054	0.008	34.422	0.000	0.000	0.000	0.000	0.000	0.000
142	A	162	ARG	1	0.922	0.957	35.467	-0.143	-0.143	0.000	0.000	0.000	0.000
143	A	163	GLU	-1	-0.770	-0.854	34.745	0.150	0.150	0.000	0.000	0.000	0.000
144	A	164	GLU	-1	-0.912	-0.960	35.623	0.111	0.111	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.011	0.003	34.399	0.005	0.005	0.000	0.000	0.000	0.000
146	A	166	MET	0	-0.038	-0.002	31.341	0.009	0.009	0.000	0.000	0.000	0.000
147	A	167	PRO	0	0.002	0.008	27.885	0.001	0.001	0.000	0.000	0.000	0.000
148	A	168	PHE	0	0.017	0.010	29.073	0.018	0.018	0.000	0.000	0.000	0.000
149	A	169	ILE	0	0.002	-0.001	23.940	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	170	ALA	0	0.041	0.019	27.681	0.024	0.024	0.000	0.000	0.000	0.000
151	A	171	PRO	0	0.022	0.044	28.170	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	172	ASN	0	-0.034	-0.032	30.141	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	173	ASN	0	0.048	0.014	33.062	0.002	0.002	0.000	0.000	0.000	0.000
154	A	174	ARG	1	0.828	0.878	35.257	-0.118	-0.118	0.000	0.000	0.000	0.000
155	A	175	LYS	1	0.827	0.897	34.614	-0.131	-0.131	0.000	0.000	0.000	0.000
156	A	176	ALA	0	0.013	0.001	32.559	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	177	ILE	0	-0.015	0.004	34.418	0.005	0.005	0.000	0.000	0.000	0.000
158	A	178	ALA	0	0.030	0.029	37.027	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	179	PRO	0	-0.010	-0.017	35.286	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	180	ALA	0	0.026	0.019	36.165	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	181	ALA	0	-0.004	0.002	38.065	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	182	GLN	0	-0.043	-0.038	41.119	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	183	ALA	0	0.037	0.022	39.409	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	184	LEU	0	-0.016	-0.011	41.536	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	185	ILE	0	-0.019	-0.006	44.094	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	186	ASP	-1	-0.846	-0.911	43.083	0.097	0.097	0.000	0.000	0.000	0.000
167	A	187	ALA	0	-0.089	-0.034	44.361	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	188	GLY	0	-0.014	-0.007	46.370	0.000	0.000	0.000	0.000	0.000	0.000
169	A	189	HIS	1	0.836	0.919	46.454	-0.121	-0.121	0.000	0.000	0.000	0.000
170	A	190	ARG	1	0.880	0.923	49.439	-0.093	-0.093	0.000	0.000	0.000	0.000
171	A	191	LYS	1	0.891	0.943	51.593	-0.092	-0.092	0.000	0.000	0.000	0.000
172	A	192	ILE	0	-0.009	0.004	45.625	0.003	0.003	0.000	0.000	0.000	0.000
173	A	193	GLY	0	0.081	0.043	47.253	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	194	ILE	0	-0.043	-0.024	42.681	0.005	0.005	0.000	0.000	0.000	0.000
175	A	195	LEU	0	0.023	0.021	41.244	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	196	SER	0	-0.009	-0.013	39.542	0.006	0.006	0.000	0.000	0.000	0.000
177	A	197	ILE	0	-0.004	-0.001	34.482	0.000	0.000	0.000	0.000	0.000	0.000
178	A	198	ARG	1	0.721	0.825	36.358	-0.249	-0.249	0.000	0.000	0.000	0.000
179	A	199	LEU	0	0.015	0.004	39.392	0.002	0.002	0.000	0.000	0.000	0.000
180	A	200	ASP	-1	-0.855	-0.949	42.129	0.148	0.148	0.000	0.000	0.000	0.000
181	A	201	ARG	1	0.897	0.932	41.694	-0.162	-0.162	0.000	0.000	0.000	0.000
182	A	202	ALA	0	-0.044	-0.012	43.567	0.002	0.002	0.000	0.000	0.000	0.000
183	A	203	ASN	0	-0.051	-0.044	44.858	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	204	ASN	0	-0.020	-0.026	45.676	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	205	ASP	-1	-0.851	-0.916	44.041	0.197	0.197	0.000	0.000	0.000	0.000
186	A	206	GLY	0	0.097	0.057	46.450	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	207	GLU	-1	-0.996	-1.003	47.735	0.119	0.119	0.000	0.000	0.000	0.000
188	A	208	VAL	0	-0.016	0.013	45.810	0.001	0.001	0.000	0.000	0.000	0.000
189	A	209	THR	0	0.056	0.022	49.226	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.850	0.871	50.497	-0.092	-0.092	0.000	0.000	0.000	0.000
191	A	211	GLU	-1	-0.942	-0.968	50.872	0.107	0.107	0.000	0.000	0.000	0.000
192	A	212	ARG	1	0.802	0.884	44.371	-0.157	-0.157	0.000	0.000	0.000	0.000
193	A	213	LEU	0	0.051	0.027	44.735	0.005	0.005	0.000	0.000	0.000	0.000
194	A	214	GLU	-1	-0.885	-0.904	46.412	0.102	0.102	0.000	0.000	0.000	0.000
195	A	215	ASN	0	-0.026	-0.032	47.854	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	216	ALA	0	0.010	0.037	43.201	0.002	0.002	0.000	0.000	0.000	0.000
197	A	217	GLN	0	-0.004	-0.014	42.358	0.001	0.001	0.000	0.000	0.000	0.000
198	A	218	TYR	0	-0.023	0.011	36.038	0.001	0.001	0.000	0.000	0.000	0.000
199	A	219	GLN	0	0.027	0.009	36.667	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	220	VAL	0	-0.016	0.001	32.989	0.010	0.010	0.000	0.000	0.000	0.000
201	A	221	GLN	0	0.039	0.008	35.030	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	222	ARG	1	0.879	0.916	38.327	-0.159	-0.159	0.000	0.000	0.000	0.000
203	A	223	ASP	-1	-0.844	-0.907	37.946	0.153	0.153	0.000	0.000	0.000	0.000
204	A	224	ARG	1	0.824	0.893	30.860	-0.263	-0.263	0.000	0.000	0.000	0.000
205	A	225	VAL	0	0.054	0.031	38.635	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	226	ARG	1	0.776	0.896	42.180	-0.133	-0.133	0.000	0.000	0.000	0.000
207	A	227	GLY	0	0.061	0.024	40.925	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	228	ALA	0	-0.005	-0.008	41.281	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	229	MET	0	0.019	0.027	42.784	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	230	GLU	-1	-0.824	-0.882	44.395	0.110	0.110	0.000	0.000	0.000	0.000
211	A	231	VAL	0	0.007	0.011	42.474	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	232	PHE	0	-0.007	-0.018	44.401	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	233	ILE	0	-0.007	0.000	48.242	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	234	GLU	-1	-0.953	-0.963	48.416	0.074	0.074	0.000	0.000	0.000	0.000
215	A	235	ALA	0	-0.070	-0.028	48.798	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	236	GLY	0	-0.046	-0.028	50.798	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	237	ILE	0	-0.079	-0.033	49.523	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	238	ASP	-1	-0.838	-0.929	52.922	0.088	0.088	0.000	0.000	0.000	0.000
219	A	239	PRO	0	0.024	-0.008	51.486	0.003	0.003	0.000	0.000	0.000	0.000
220	A	240	GLY	0	-0.010	0.013	52.749	0.004	0.004	0.000	0.000	0.000	0.000
221	A	241	THR	0	-0.127	-0.078	54.661	0.000	0.000	0.000	0.000	0.000	0.000
222	A	242	VAL	0	-0.033	-0.007	48.323	0.002	0.002	0.000	0.000	0.000	0.000
223	A	243	PRO	0	0.001	0.022	50.189	0.002	0.002	0.000	0.000	0.000	0.000
224	A	244	ILE	0	0.011	-0.016	45.579	0.006	0.006	0.000	0.000	0.000	0.000
225	A	245	MET	0	-0.029	0.006	45.970	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	246	GLU	-1	-0.709	-0.830	42.268	0.180	0.180	0.000	0.000	0.000	0.000
227	A	247	CYS	0	-0.034	-0.011	39.590	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	248	TRP	0	-0.046	-0.020	40.480	0.013	0.013	0.000	0.000	0.000	0.000
229	A	249	ILE	0	0.043	0.013	37.399	0.007	0.007	0.000	0.000	0.000	0.000
230	A	250	ASN	0	0.002	0.014	32.809	-0.020	-0.020	0.000	0.000	0.000	0.000
231	A	251	ASN	0	0.010	-0.005	34.679	0.033	0.033	0.000	0.000	0.000	0.000
232	A	252	ARG	1	0.886	0.907	34.330	-0.294	-0.294	0.000	0.000	0.000	0.000
233	A	253	GLN	0	-0.025	-0.011	36.394	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	254	HIS	0	0.067	0.039	39.551	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	255	ASN	0	-0.021	-0.023	36.061	0.001	0.001	0.000	0.000	0.000	0.000
236	A	256	PHE	0	-0.018	-0.005	39.687	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	257	GLU	-1	-0.804	-0.894	41.828	0.166	0.166	0.000	0.000	0.000	0.000
238	A	258	VAL	0	0.035	0.021	41.955	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	259	ALA	0	-0.021	-0.008	42.252	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	260	LYS	1	0.807	0.894	44.346	-0.172	-0.172	0.000	0.000	0.000	0.000
241	A	261	GLU	-1	-0.884	-0.946	47.408	0.139	0.139	0.000	0.000	0.000	0.000
242	A	262	LEU	0	0.033	0.011	45.765	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	263	LEU	0	-0.019	-0.029	45.739	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	264	GLU	-1	-0.906	-0.927	49.677	0.133	0.133	0.000	0.000	0.000	0.000
245	A	265	THR	0	-0.067	-0.039	52.200	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	266	HIS	0	-0.020	-0.009	51.865	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	267	PRO	0	0.005	-0.001	52.463	0.002	0.002	0.000	0.000	0.000	0.000
248	A	268	ASP	-1	-0.899	-0.931	53.827	0.100	0.100	0.000	0.000	0.000	0.000
249	A	269	LEU	0	-0.032	-0.013	48.837	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	270	THR	0	-0.051	-0.023	50.043	0.003	0.003	0.000	0.000	0.000	0.000
251	A	271	ALA	0	-0.003	-0.021	45.021	0.002	0.002	0.000	0.000	0.000	0.000
252	A	272	VAL	0	0.027	0.010	42.517	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	273	LEU	0	-0.005	0.010	39.929	0.007	0.007	0.000	0.000	0.000	0.000
254	A	274	CYS	0	-0.061	-0.016	37.670	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	275	THR	0	0.002	-0.016	36.828	0.005	0.005	0.000	0.000	0.000	0.000
256	A	276	VAL	0	0.028	0.014	32.039	0.009	0.009	0.000	0.000	0.000	0.000
257	A	277	ASP	-1	-0.734	-0.851	29.638	0.307	0.307	0.000	0.000	0.000	0.000
258	A	278	ALA	0	0.004	0.002	32.413	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	279	LEU	0	0.016	0.015	33.846	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	280	ALA	0	0.048	0.023	35.508	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	281	PHE	0	-0.040	-0.030	31.542	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	282	GLY	0	0.020	0.016	36.234	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	283	VAL	0	0.031	0.008	39.238	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	284	LEU	0	-0.039	-0.015	36.066	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	285	GLU	-1	-0.875	-0.911	38.475	0.245	0.245	0.000	0.000	0.000	0.000
266	A	286	TYR	0	-0.011	-0.028	40.488	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	287	LEU	0	0.025	0.018	42.850	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	288	LYS	1	0.967	0.991	38.611	-0.227	-0.227	0.000	0.000	0.000	0.000
269	A	289	SER	0	-0.129	-0.077	43.789	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	290	VAL	0	-0.002	0.007	45.837	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	291	GLY	0	-0.055	-0.027	47.496	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	292	LYS	1	0.857	0.944	46.792	-0.135	-0.135	0.000	0.000	0.000	0.000
273	A	293	SER	0	-0.085	-0.062	43.236	0.009	0.009	0.000	0.000	0.000	0.000
274	A	294	ALA	0	0.090	0.050	40.309	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	295	PRO	0	-0.092	-0.030	40.764	0.007	0.007	0.000	0.000	0.000	0.000
276	A	296	ALA	0	-0.011	-0.028	43.445	0.000	0.000	0.000	0.000	0.000	0.000
277	A	297	ASP	-1	-0.817	-0.887	46.878	0.128	0.128	0.000	0.000	0.000	0.000
278	A	298	LEU	0	-0.016	-0.003	43.982	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	299	SER	0	-0.037	-0.029	43.277	0.006	0.006	0.000	0.000	0.000	0.000
280	A	300	LEU	0	0.016	0.011	38.278	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	301	THR	0	-0.023	-0.009	36.694	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	302	GLY	0	0.009	0.015	34.596	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	303	PHE	0	-0.027	-0.029	30.364	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	304	ASP	-1	-0.716	-0.839	27.857	0.337	0.337	0.000	0.000	0.000	0.000
285	A	305	GLY	0	0.011	0.022	26.794	0.017	0.017	0.000	0.000	0.000	0.000
286	A	306	THR	0	-0.013	-0.027	25.217	0.031	0.031	0.000	0.000	0.000	0.000
287	A	307	HIS	0	0.023	0.007	21.899	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	308	MET	0	0.018	0.002	24.622	-0.018	-0.018	0.000	0.000	0.000	0.000
289	A	309	ALA	0	0.021	0.020	28.062	-0.028	-0.028	0.000	0.000	0.000	0.000
290	A	310	LEU	0	0.037	0.009	24.781	-0.025	-0.025	0.000	0.000	0.000	0.000
291	A	311	ALA	0	-0.052	-0.011	26.738	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	312	ARG	1	0.797	0.884	28.398	-0.232	-0.232	0.000	0.000	0.000	0.000
293	A	313	ASP	-1	-0.797	-0.853	30.678	0.190	0.190	0.000	0.000	0.000	0.000
294	A	314	LEU	0	-0.025	-0.013	32.034	-0.020	-0.020	0.000	0.000	0.000	0.000
295	A	315	THR	0	-0.021	-0.016	32.798	0.002	0.002	0.000	0.000	0.000	0.000
296	A	316	THR	0	-0.023	-0.034	30.235	0.003	0.003	0.000	0.000	0.000	0.000
297	A	317	VAL	0	-0.002	0.003	30.751	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	318	ILE	0	0.006	0.004	24.696	0.018	0.018	0.000	0.000	0.000	0.000
299	A	319	GLN	0	0.017	-0.004	25.358	-0.031	-0.031	0.000	0.000	0.000	0.000
300	A	320	PRO	0	0.022	0.025	21.166	0.042	0.042	0.000	0.000	0.000	0.000
301	A	321	ASN	0	0.004	-0.030	21.462	0.003	0.003	0.000	0.000	0.000	0.000
302	A	322	LYS	1	0.898	0.944	12.837	-1.274	-1.274	0.000	0.000	0.000	0.000
303	A	323	LEU	0	-0.016	-0.007	17.214	0.032	0.032	0.000	0.000	0.000	0.000
304	A	324	LYS	1	0.778	0.869	18.703	-0.390	-0.390	0.000	0.000	0.000	0.000
305	A	325	GLY	0	0.045	0.017	19.783	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	326	PHE	0	-0.031	-0.009	12.810	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	327	LYS	1	0.890	0.939	17.220	-0.248	-0.248	0.000	0.000	0.000	0.000
308	A	328	ALA	0	0.023	0.028	19.933	-0.042	-0.042	0.000	0.000	0.000	0.000
309	A	329	GLY	0	0.038	0.010	18.578	-0.025	-0.025	0.000	0.000	0.000	0.000
310	A	330	GLU	-1	-0.805	-0.906	16.153	0.219	0.219	0.000	0.000	0.000	0.000
311	A	331	THR	0	-0.049	-0.025	18.749	-0.056	-0.056	0.000	0.000	0.000	0.000
312	A	332	LEU	0	-0.022	-0.008	22.096	-0.028	-0.028	0.000	0.000	0.000	0.000
313	A	333	LEU	0	0.005	-0.002	16.740	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	334	LYS	1	0.863	0.920	17.852	-0.205	-0.205	0.000	0.000	0.000	0.000
315	A	335	MET	0	-0.019	0.009	22.523	-0.019	-0.019	0.000	0.000	0.000	0.000
316	A	336	ILE	0	-0.053	-0.025	22.903	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	337	ASP	-1	-0.931	-0.965	21.400	0.085	0.085	0.000	0.000	0.000	0.000
318	A	338	LYS	1	0.737	0.865	24.002	-0.161	-0.161	0.000	0.000	0.000	0.000
319	A	339	GLU	-1	-0.859	-0.915	22.315	0.016	0.016	0.000	0.000	0.000	0.000
320	A	340	TYR	0	-0.065	-0.034	25.397	0.015	0.015	0.000	0.000	0.000	0.000
321	A	341	VAL	0	-0.021	-0.018	24.278	0.013	0.013	0.000	0.000	0.000	0.000
322	A	342	GLU	-1	-0.905	-0.948	25.084	0.127	0.127	0.000	0.000	0.000	0.000
323	A	343	PRO	0	-0.009	-0.010	28.293	0.016	0.016	0.000	0.000	0.000	0.000
324	A	344	GLU	-1	-0.909	-0.963	30.819	0.151	0.151	0.000	0.000	0.000	0.000
325	A	345	VAL	0	-0.029	-0.010	25.191	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	346	GLU	-1	-0.797	-0.871	28.628	0.155	0.155	0.000	0.000	0.000	0.000
327	A	347	LEU	0	-0.058	-0.033	23.896	0.001	0.001	0.000	0.000	0.000	0.000
328	A	348	GLU	-1	-0.925	-0.970	26.125	0.149	0.149	0.000	0.000	0.000	0.000
329	A	349	THR	0	-0.048	-0.036	26.512	0.024	0.024	0.000	0.000	0.000	0.000
330	A	350	SER	0	0.007	0.007	27.200	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	351	PHE	0	0.008	0.001	29.244	0.016	0.016	0.000	0.000	0.000	0.000
332	A	352	HIS	0	-0.050	-0.028	29.400	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	353	PRO	0	-0.020	-0.035	31.774	0.002	0.002	0.000	0.000	0.000	0.000
334	A	354	GLY	0	0.002	0.025	33.609	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	355	SER	0	-0.037	-0.045	34.540	-0.014	-0.014	0.000	0.000	0.000	0.000
336	A	356	THR	0	-0.049	-0.032	37.298	0.004	0.004	0.000	0.000	0.000	0.000
337	A	357	VAL	0	0.083	0.048	39.424	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	358	ALA	0	0.021	0.034	41.285	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLN)