FMO DATABASE

FMODB ID: YZY52

Calculation Name: 3QXF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QXF

Chain ID: A

ChEMBL ID:

UniProt ID: P37651

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	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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5716538.602265
FMO2-HF: Nuclear repulsion	5582298.211951
FMO2-HF: Total energy	-134240.390315
FMO2-MP2: Total energy	-134635.969504

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:24:THR)

Summations of interaction energy for fragment #1(A:24:THR)

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.
-6.996	-2.26	0.236	-1.897	-3.077	0.008

Interaction energy analysis for fragmet #1(A:24:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.037

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	26	PRO	0	0.010	-0.003	3.118	-1.697	1.396	0.021	-1.355	-1.760	0.009
4	A	27	ALA	0	0.041	0.025	4.857	-0.776	-0.613	-0.001	-0.012	-0.150	0.000
5	A	28	TRP	0	0.021	0.003	4.955	-0.120	-0.120	0.000	0.000	0.000	0.000
6	A	29	GLU	-1	-0.845	-0.922	2.752	-2.888	-1.591	0.218	-0.513	-1.002	-0.001
7	A	30	GLN	0	-0.054	-0.033	5.831	-0.119	-0.119	0.000	0.000	0.000	0.000
8	A	31	PHE	0	0.040	0.020	9.073	-0.155	-0.155	0.000	0.000	0.000	0.000
9	A	32	LYS	1	0.788	0.866	5.197	0.532	0.532	0.000	0.000	0.000	0.000
10	A	33	LYS	1	0.847	0.926	7.761	-0.859	-0.859	0.000	0.000	0.000	0.000
11	A	34	ASP	-1	-0.858	-0.916	11.693	0.270	0.270	0.000	0.000	0.000	0.000
12	A	35	TYR	0	-0.049	-0.040	13.853	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	36	ILE	0	-0.046	-0.010	12.106	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	37	SER	0	-0.022	-0.025	14.615	0.008	0.008	0.000	0.000	0.000	0.000
15	A	38	GLN	0	0.031	-0.009	13.393	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.901	-0.908	16.778	0.007	0.007	0.000	0.000	0.000	0.000
17	A	40	GLY	0	0.014	0.017	16.205	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	41	ARG	1	0.810	0.899	17.287	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	42	VAL	0	0.010	-0.008	15.948	0.012	0.012	0.000	0.000	0.000	0.000
20	A	43	ILE	0	-0.051	-0.012	18.151	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	44	ASP	-1	-0.790	-0.877	19.505	0.042	0.042	0.000	0.000	0.000	0.000
22	A	45	PRO	0	-0.057	-0.037	20.286	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	46	SER	0	0.022	0.004	23.220	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	47	ASP	-1	-0.785	-0.856	25.641	0.011	0.011	0.000	0.000	0.000	0.000
25	A	48	ALA	0	0.025	-0.005	27.553	0.003	0.003	0.000	0.000	0.000	0.000
26	A	49	ARG	1	0.811	0.872	29.755	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	50	LYS	1	0.829	0.923	24.479	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	51	ILE	0	0.077	0.041	25.098	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	52	THR	0	-0.014	-0.017	21.619	0.006	0.006	0.000	0.000	0.000	0.000
30	A	53	THR	0	-0.002	-0.031	22.935	0.000	0.000	0.000	0.000	0.000	0.000
31	A	54	SER	0	0.019	0.007	22.578	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	55	GLU	-1	-0.836	-0.906	22.127	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	56	GLY	0	0.028	0.033	19.450	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	57	GLN	0	0.016	-0.003	17.840	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	58	SER	0	-0.083	-0.047	17.461	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	59	TYR	0	0.024	-0.006	16.291	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	60	GLY	0	0.049	0.038	13.466	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	61	MET	0	-0.029	-0.009	12.578	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	62	PHE	0	-0.009	0.002	13.304	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	63	SER	0	-0.014	-0.030	10.008	-0.074	-0.074	0.000	0.000	0.000	0.000
41	A	64	ALA	0	0.002	0.011	8.573	-0.152	-0.152	0.000	0.000	0.000	0.000
42	A	65	LEU	0	-0.031	0.000	8.590	-0.087	-0.087	0.000	0.000	0.000	0.000
43	A	66	ALA	0	-0.007	-0.010	9.066	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	67	ALA	0	-0.027	-0.014	4.427	-0.371	-0.332	-0.001	-0.005	-0.033	0.000
45	A	68	ASN	0	-0.030	-0.002	4.471	-0.315	-0.171	-0.001	-0.012	-0.132	0.000
46	A	69	ASP	-1	-0.768	-0.869	5.815	-0.076	-0.076	0.000	0.000	0.000	0.000
47	A	70	ARG	1	0.895	0.920	7.439	0.092	0.092	0.000	0.000	0.000	0.000
48	A	71	ALA	0	0.021	0.017	10.379	0.010	0.010	0.000	0.000	0.000	0.000
49	A	72	ALA	0	0.019	0.014	9.784	0.021	0.021	0.000	0.000	0.000	0.000
50	A	73	PHE	0	0.004	-0.008	11.393	0.028	0.028	0.000	0.000	0.000	0.000
51	A	74	ASP	-1	-0.798	-0.889	13.251	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	75	ASN	0	-0.011	0.001	15.014	0.016	0.016	0.000	0.000	0.000	0.000
53	A	76	ILE	0	-0.001	0.006	13.008	0.011	0.011	0.000	0.000	0.000	0.000
54	A	77	LEU	0	-0.029	0.008	16.893	0.010	0.010	0.000	0.000	0.000	0.000
55	A	78	ASP	-1	-0.825	-0.924	19.108	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	79	TRP	0	0.003	0.014	20.192	0.005	0.005	0.000	0.000	0.000	0.000
57	A	80	THR	0	0.011	-0.030	20.098	0.005	0.005	0.000	0.000	0.000	0.000
58	A	81	GLN	0	0.010	0.000	22.771	0.003	0.003	0.000	0.000	0.000	0.000
59	A	82	ASN	0	-0.040	-0.027	24.283	0.005	0.005	0.000	0.000	0.000	0.000
60	A	83	ASN	0	-0.078	-0.026	24.534	0.007	0.007	0.000	0.000	0.000	0.000
61	A	84	LEU	0	-0.031	-0.009	24.090	0.002	0.002	0.000	0.000	0.000	0.000
62	A	85	ALA	0	0.003	0.012	27.561	0.000	0.000	0.000	0.000	0.000	0.000
63	A	86	GLN	0	-0.047	-0.018	29.160	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	87	GLY	0	0.067	0.034	28.871	0.002	0.002	0.000	0.000	0.000	0.000
65	A	88	SER	0	-0.040	-0.025	28.148	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	89	LEU	0	0.058	0.011	23.353	0.001	0.001	0.000	0.000	0.000	0.000
67	A	90	LYS	1	0.808	0.899	27.732	0.047	0.047	0.000	0.000	0.000	0.000
68	A	91	GLU	-1	-0.953	-0.970	30.163	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	92	ARG	1	0.854	0.927	31.249	0.029	0.029	0.000	0.000	0.000	0.000
70	A	93	LEU	0	-0.013	-0.007	29.547	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	94	PRO	0	-0.045	-0.013	25.481	0.004	0.004	0.000	0.000	0.000	0.000
72	A	95	ALA	0	-0.021	-0.014	28.254	0.000	0.000	0.000	0.000	0.000	0.000
73	A	96	TRP	0	-0.034	-0.037	27.662	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	97	LEU	0	0.013	0.032	27.182	0.001	0.001	0.000	0.000	0.000	0.000
75	A	98	TRP	0	0.059	0.019	25.744	0.002	0.002	0.000	0.000	0.000	0.000
76	A	99	GLY	0	0.051	0.011	27.283	0.002	0.002	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.900	0.975	28.722	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	101	LYS	1	0.885	0.946	31.006	0.000	0.000	0.000	0.000	0.000	0.000
79	A	102	GLU	-1	-0.910	-0.965	34.726	0.011	0.011	0.000	0.000	0.000	0.000
80	A	103	ASN	0	0.008	0.001	37.226	0.002	0.002	0.000	0.000	0.000	0.000
81	A	104	SER	0	-0.087	-0.045	34.281	0.001	0.001	0.000	0.000	0.000	0.000
82	A	105	LYS	1	0.899	0.960	33.216	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	106	TRP	0	0.012	0.008	26.781	0.001	0.001	0.000	0.000	0.000	0.000
84	A	107	GLU	-1	-0.855	-0.929	30.819	0.000	0.000	0.000	0.000	0.000	0.000
85	A	108	VAL	0	0.031	0.015	30.345	0.000	0.000	0.000	0.000	0.000	0.000
86	A	109	LEU	0	-0.102	-0.058	30.761	0.002	0.002	0.000	0.000	0.000	0.000
87	A	110	ASP	-1	-0.787	-0.891	32.475	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	111	SER	0	-0.004	0.001	32.302	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	112	ASN	0	0.033	0.011	33.740	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	113	SER	0	-0.015	-0.015	30.330	0.002	0.002	0.000	0.000	0.000	0.000
91	A	114	ALA	0	0.041	0.023	27.711	0.003	0.003	0.000	0.000	0.000	0.000
92	A	115	SER	0	-0.042	-0.054	27.570	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	116	ASP	-1	-0.747	-0.875	25.016	-0.069	-0.069	0.000	0.000	0.000	0.000
94	A	117	GLY	0	0.036	0.017	22.950	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	118	ASP	-1	-0.794	-0.868	23.188	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	119	VAL	0	-0.020	-0.018	24.420	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	120	TRP	0	0.042	0.018	17.768	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	121	MET	0	-0.021	0.013	19.815	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	122	ALA	0	0.001	-0.001	20.856	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	123	TRP	0	0.002	-0.011	15.546	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	124	SER	0	-0.004	-0.018	16.357	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	125	LEU	0	-0.029	-0.002	17.236	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.041	-0.019	19.649	0.002	0.002	0.000	0.000	0.000	0.000
104	A	127	GLU	-1	-0.702	-0.798	16.290	-0.218	-0.218	0.000	0.000	0.000	0.000
105	A	128	ALA	0	0.029	0.021	15.162	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	129	GLY	0	-0.027	-0.004	16.171	0.009	0.009	0.000	0.000	0.000	0.000
107	A	130	ARG	1	0.805	0.876	16.870	0.233	0.233	0.000	0.000	0.000	0.000
108	A	131	LEU	0	-0.046	-0.028	12.935	0.008	0.008	0.000	0.000	0.000	0.000
109	A	132	TRP	0	-0.049	-0.047	9.914	0.016	0.016	0.000	0.000	0.000	0.000
110	A	133	LYS	1	0.854	0.944	15.439	0.152	0.152	0.000	0.000	0.000	0.000
111	A	134	GLU	-1	-0.846	-0.892	18.712	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	135	GLN	0	0.039	-0.002	20.384	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	136	ARG	1	0.910	0.962	19.764	0.058	0.058	0.000	0.000	0.000	0.000
114	A	137	TYR	0	-0.029	-0.059	16.537	0.000	0.000	0.000	0.000	0.000	0.000
115	A	138	THR	0	0.048	0.022	21.440	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	139	ASP	-1	-0.823	-0.886	23.547	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	140	ILE	0	-0.023	-0.016	22.991	0.004	0.004	0.000	0.000	0.000	0.000
118	A	141	GLY	0	0.045	0.019	23.628	0.002	0.002	0.000	0.000	0.000	0.000
119	A	142	SER	0	-0.002	0.008	24.462	0.003	0.003	0.000	0.000	0.000	0.000
120	A	143	ALA	0	-0.017	-0.012	27.634	0.003	0.003	0.000	0.000	0.000	0.000
121	A	144	LEU	0	0.022	0.016	24.291	0.004	0.004	0.000	0.000	0.000	0.000
122	A	145	LEU	0	0.026	0.011	26.582	0.003	0.003	0.000	0.000	0.000	0.000
123	A	146	LYS	1	0.885	0.925	28.739	0.067	0.067	0.000	0.000	0.000	0.000
124	A	147	ARG	1	0.809	0.915	31.272	0.043	0.043	0.000	0.000	0.000	0.000
125	A	148	ILE	0	0.020	0.015	27.186	0.003	0.003	0.000	0.000	0.000	0.000
126	A	149	ALA	0	-0.052	-0.026	31.819	0.003	0.003	0.000	0.000	0.000	0.000
127	A	150	ARG	1	0.828	0.913	34.279	0.044	0.044	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.777	-0.893	34.953	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	152	GLH	0	-0.041	-0.051	30.127	0.004	0.004	0.000	0.000	0.000	0.000
130	A	153	VAL	0	-0.040	-0.003	33.941	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	154	VAL	0	0.036	0.024	36.523	0.002	0.002	0.000	0.000	0.000	0.000
132	A	155	THR	0	-0.024	-0.022	40.110	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	156	VAL	0	0.009	0.025	41.384	0.002	0.002	0.000	0.000	0.000	0.000
134	A	157	PRO	0	0.047	0.026	43.854	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	158	GLY	0	0.021	0.009	46.404	0.000	0.000	0.000	0.000	0.000	0.000
136	A	159	LEU	0	-0.033	-0.011	40.376	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	160	GLY	0	0.013	0.006	41.620	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	161	SER	0	-0.020	-0.013	37.634	0.000	0.000	0.000	0.000	0.000	0.000
139	A	162	MET	0	0.013	0.020	36.628	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	163	LEU	0	-0.004	0.002	29.631	0.001	0.001	0.000	0.000	0.000	0.000
141	A	164	LEU	0	0.011	0.006	34.286	0.001	0.001	0.000	0.000	0.000	0.000
142	A	165	PRO	0	-0.019	0.009	32.108	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	166	GLY	0	0.068	0.033	31.795	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	167	LYS	1	0.861	0.937	33.078	0.032	0.032	0.000	0.000	0.000	0.000
145	A	168	VAL	0	-0.020	-0.005	35.981	0.001	0.001	0.000	0.000	0.000	0.000
146	A	169	GLY	0	0.031	0.012	37.766	0.000	0.000	0.000	0.000	0.000	0.000
147	A	170	PHE	0	-0.032	-0.008	34.547	0.001	0.001	0.000	0.000	0.000	0.000
148	A	171	ALA	0	-0.012	-0.018	39.461	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	172	GLU	-1	-0.873	-0.907	42.386	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	173	ASP	-1	-0.867	-0.935	46.082	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	174	ASN	0	-0.116	-0.066	48.525	0.000	0.000	0.000	0.000	0.000	0.000
152	A	175	SER	0	-0.039	-0.030	45.720	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	176	TRP	0	0.061	0.029	40.809	0.000	0.000	0.000	0.000	0.000	0.000
154	A	177	ARG	1	0.913	0.962	36.710	0.024	0.024	0.000	0.000	0.000	0.000
155	A	178	PHE	0	0.031	-0.001	35.526	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	179	ASN	0	0.073	0.039	30.345	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	180	PRO	0	0.005	0.001	31.272	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	181	SER	0	-0.037	-0.032	26.859	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	182	TYR	0	-0.032	-0.012	26.341	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	183	LEU	0	0.014	0.015	26.269	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	184	PRO	0	0.018	0.024	22.321	0.003	0.003	0.000	0.000	0.000	0.000
162	A	185	PRO	0	0.038	0.004	24.962	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	186	THR	0	0.004	0.010	20.540	0.009	0.009	0.000	0.000	0.000	0.000
164	A	187	LEU	0	0.039	0.025	20.059	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	188	ALA	0	0.003	0.006	23.656	0.006	0.006	0.000	0.000	0.000	0.000
166	A	189	GLN	0	0.009	0.014	25.289	0.009	0.009	0.000	0.000	0.000	0.000
167	A	190	TYR	0	-0.044	-0.018	20.854	0.014	0.014	0.000	0.000	0.000	0.000
168	A	191	PHE	0	0.025	-0.009	24.161	0.005	0.005	0.000	0.000	0.000	0.000
169	A	192	THR	0	-0.046	-0.030	27.350	0.008	0.008	0.000	0.000	0.000	0.000
170	A	193	ARG	1	0.742	0.872	23.556	0.141	0.141	0.000	0.000	0.000	0.000
171	A	194	PHE	0	-0.046	-0.031	25.187	0.004	0.004	0.000	0.000	0.000	0.000
172	A	195	GLY	0	0.019	0.030	30.973	0.005	0.005	0.000	0.000	0.000	0.000
173	A	196	ALA	0	-0.032	0.001	33.767	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	197	PRO	0	0.045	0.006	34.153	0.000	0.000	0.000	0.000	0.000	0.000
175	A	198	TRP	0	0.066	0.003	29.716	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	199	THR	0	0.010	0.000	32.599	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	200	THR	0	-0.029	-0.014	34.444	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	201	LEU	0	0.014	0.015	32.512	0.000	0.000	0.000	0.000	0.000	0.000
179	A	202	ARG	1	0.827	0.900	29.854	0.085	0.085	0.000	0.000	0.000	0.000
180	A	203	GLU	-1	-0.805	-0.878	32.246	-0.072	-0.072	0.000	0.000	0.000	0.000
181	A	204	THR	0	-0.029	-0.034	35.496	0.000	0.000	0.000	0.000	0.000	0.000
182	A	205	ASN	0	0.024	0.004	29.081	0.006	0.006	0.000	0.000	0.000	0.000
183	A	206	GLN	0	-0.054	-0.035	32.505	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	207	ARG	1	0.791	0.859	34.010	0.044	0.044	0.000	0.000	0.000	0.000
185	A	208	LEU	0	0.007	0.016	33.326	0.003	0.003	0.000	0.000	0.000	0.000
186	A	209	LEU	0	-0.013	0.003	29.290	0.003	0.003	0.000	0.000	0.000	0.000
187	A	210	LEU	0	-0.021	-0.005	34.008	0.003	0.003	0.000	0.000	0.000	0.000
188	A	211	GLU	-1	-0.793	-0.847	36.602	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	212	THR	0	-0.033	-0.024	36.792	0.003	0.003	0.000	0.000	0.000	0.000
190	A	213	ALA	0	0.055	0.024	36.172	0.002	0.002	0.000	0.000	0.000	0.000
191	A	214	PRO	0	-0.042	-0.011	38.283	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	215	LYS	1	0.913	0.955	40.565	0.025	0.025	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.013	0.005	37.162	0.001	0.001	0.000	0.000	0.000	0.000
194	A	217	PHE	0	-0.021	-0.015	34.225	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	218	SER	0	0.064	0.025	32.152	0.000	0.000	0.000	0.000	0.000	0.000
196	A	219	PRO	0	0.000	0.009	33.910	0.002	0.002	0.000	0.000	0.000	0.000
197	A	220	ASP	-1	-0.767	-0.863	31.928	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	221	TRP	0	-0.019	-0.019	31.851	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	222	VAL	0	-0.006	-0.007	35.898	0.002	0.002	0.000	0.000	0.000	0.000
200	A	223	ARG	1	0.861	0.922	38.826	0.020	0.020	0.000	0.000	0.000	0.000
201	A	224	TYR	0	-0.053	-0.027	41.775	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	225	GLU	-1	-0.756	-0.873	43.668	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	226	LYS	1	0.843	0.910	47.258	0.022	0.022	0.000	0.000	0.000	0.000
204	A	227	ASP	-1	-0.851	-0.899	49.255	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	228	LYS	1	0.845	0.901	49.911	0.019	0.019	0.000	0.000	0.000	0.000
206	A	229	GLY	0	0.023	0.026	46.858	0.000	0.000	0.000	0.000	0.000	0.000
207	A	230	TRP	0	-0.015	-0.039	38.844	0.001	0.001	0.000	0.000	0.000	0.000
208	A	231	GLN	0	-0.077	-0.036	43.853	0.002	0.002	0.000	0.000	0.000	0.000
209	A	232	LEU	0	0.001	-0.002	41.228	0.000	0.000	0.000	0.000	0.000	0.000
210	A	233	LYS	1	0.929	0.964	44.307	0.018	0.018	0.000	0.000	0.000	0.000
211	A	234	ALA	0	0.040	0.014	44.311	0.000	0.000	0.000	0.000	0.000	0.000
212	A	235	GLU	-1	-0.831	-0.915	42.382	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	236	LYS	1	0.974	0.989	40.260	0.006	0.006	0.000	0.000	0.000	0.000
214	A	237	THR	0	0.026	0.006	37.452	0.001	0.001	0.000	0.000	0.000	0.000
215	A	238	LEU	0	-0.030	0.015	37.370	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	239	ILE	0	0.000	-0.021	35.585	0.001	0.001	0.000	0.000	0.000	0.000
217	A	240	SER	0	-0.004	0.010	32.671	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	241	SER	0	-0.052	-0.070	31.654	0.004	0.004	0.000	0.000	0.000	0.000
219	A	242	TYR	0	-0.052	-0.055	27.407	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	243	ASP	-1	-0.786	-0.861	27.041	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	244	ALA	0	-0.008	-0.027	27.567	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	245	ILE	0	-0.041	-0.002	24.972	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	246	ARG	1	0.855	0.906	22.988	0.056	0.056	0.000	0.000	0.000	0.000
224	A	247	VAL	0	-0.010	0.018	24.695	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	248	TYR	0	-0.027	-0.031	26.549	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	249	MET	0	0.007	0.035	19.881	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	250	TRP	0	-0.021	-0.033	19.314	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	251	VAL	0	0.008	-0.014	23.163	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	252	GLY	0	0.021	0.005	23.073	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	253	MET	0	-0.066	-0.017	16.901	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	254	MET	0	-0.051	0.004	20.220	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	255	PRO	0	0.014	0.014	21.823	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	256	ASP	-1	-0.813	-0.913	22.912	-0.151	-0.151	0.000	0.000	0.000	0.000
234	A	257	SER	0	-0.037	-0.016	25.311	0.006	0.006	0.000	0.000	0.000	0.000
235	A	258	ASP	-1	-0.892	-0.942	26.688	-0.101	-0.101	0.000	0.000	0.000	0.000
236	A	259	PRO	0	0.041	0.016	28.346	0.002	0.002	0.000	0.000	0.000	0.000
237	A	260	GLN	0	0.004	-0.006	30.111	0.010	0.010	0.000	0.000	0.000	0.000
238	A	261	LYS	1	0.830	0.920	23.270	0.160	0.160	0.000	0.000	0.000	0.000
239	A	262	ALA	0	0.054	0.031	29.204	0.004	0.004	0.000	0.000	0.000	0.000
240	A	263	ARG	1	0.894	0.949	31.815	0.068	0.068	0.000	0.000	0.000	0.000
241	A	264	MET	0	-0.011	-0.014	30.122	0.003	0.003	0.000	0.000	0.000	0.000
242	A	265	LEU	0	-0.004	-0.005	27.219	0.004	0.004	0.000	0.000	0.000	0.000
243	A	266	ASN	0	-0.031	-0.020	31.231	0.005	0.005	0.000	0.000	0.000	0.000
244	A	267	ARG	1	0.819	0.924	34.559	0.048	0.048	0.000	0.000	0.000	0.000
245	A	268	PHE	0	0.011	-0.004	30.778	0.005	0.005	0.000	0.000	0.000	0.000
246	A	269	LYS	1	0.949	0.987	32.983	0.052	0.052	0.000	0.000	0.000	0.000
247	A	270	PRO	0	-0.002	0.003	34.368	0.001	0.001	0.000	0.000	0.000	0.000
248	A	271	MET	0	0.055	0.046	30.327	0.005	0.005	0.000	0.000	0.000	0.000
249	A	272	ALA	0	0.010	0.006	30.471	0.002	0.002	0.000	0.000	0.000	0.000
250	A	273	THR	0	-0.061	-0.039	31.542	0.003	0.003	0.000	0.000	0.000	0.000
251	A	274	PHE	0	0.004	0.002	33.010	0.003	0.003	0.000	0.000	0.000	0.000
252	A	275	THR	0	0.033	0.005	27.831	0.005	0.005	0.000	0.000	0.000	0.000
253	A	276	GLU	-1	-0.918	-0.966	30.873	-0.047	-0.047	0.000	0.000	0.000	0.000
254	A	277	LYS	1	0.888	0.948	31.875	0.031	0.031	0.000	0.000	0.000	0.000
255	A	278	ASN	0	-0.053	-0.030	33.691	0.005	0.005	0.000	0.000	0.000	0.000
256	A	279	GLY	0	0.051	0.037	30.162	0.004	0.004	0.000	0.000	0.000	0.000
257	A	280	TYR	0	-0.059	-0.036	28.334	0.005	0.005	0.000	0.000	0.000	0.000
258	A	281	PRO	0	0.057	0.049	26.549	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	282	PRO	0	0.003	0.006	29.791	0.006	0.006	0.000	0.000	0.000	0.000
260	A	283	GLU	-1	-0.816	-0.873	31.307	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	284	LYS	1	0.854	0.901	32.418	0.001	0.001	0.000	0.000	0.000	0.000
262	A	285	VAL	0	-0.022	-0.005	34.564	0.001	0.001	0.000	0.000	0.000	0.000
263	A	286	ASP	-1	-0.823	-0.891	37.083	-0.020	-0.020	0.000	0.000	0.000	0.000
264	A	287	VAL	0	0.023	0.019	37.109	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	288	ALA	0	-0.003	0.011	39.794	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	289	THR	0	-0.098	-0.091	43.099	0.000	0.000	0.000	0.000	0.000	0.000
267	A	290	GLY	0	-0.020	-0.006	40.194	0.000	0.000	0.000	0.000	0.000	0.000
268	A	291	LYS	1	0.892	0.962	40.379	0.012	0.012	0.000	0.000	0.000	0.000
269	A	292	ALA	0	0.024	0.015	36.747	0.000	0.000	0.000	0.000	0.000	0.000
270	A	293	GLN	0	-0.006	-0.010	37.323	0.001	0.001	0.000	0.000	0.000	0.000
271	A	294	GLY	0	0.070	0.034	35.367	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	295	LYS	1	0.914	0.966	29.261	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	296	GLY	0	0.041	0.025	28.878	0.004	0.004	0.000	0.000	0.000	0.000
274	A	297	PRO	0	0.016	0.021	25.053	0.004	0.004	0.000	0.000	0.000	0.000
275	A	298	VAL	0	0.057	0.025	20.287	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	299	GLY	0	0.065	0.024	20.648	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	300	PHE	0	-0.013	-0.015	21.683	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	301	SER	0	-0.014	-0.017	22.736	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	302	ALA	0	0.028	0.016	18.246	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	303	ALA	0	0.014	-0.003	20.085	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	304	MET	0	-0.047	-0.024	22.069	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	305	LEU	0	-0.044	0.003	17.564	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	306	PRO	0	-0.014	-0.002	18.486	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	307	PHE	0	-0.029	-0.011	20.958	0.003	0.003	0.000	0.000	0.000	0.000
285	A	308	LEU	0	-0.031	-0.006	24.695	0.006	0.006	0.000	0.000	0.000	0.000
286	A	309	GLN	0	-0.005	-0.020	24.642	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	310	ASN	0	-0.009	0.010	27.157	0.000	0.000	0.000	0.000	0.000	0.000
288	A	311	ARG	1	1.017	1.004	20.421	0.104	0.104	0.000	0.000	0.000	0.000
289	A	312	ASP	-1	-0.845	-0.927	25.213	-0.049	-0.049	0.000	0.000	0.000	0.000
290	A	313	ALA	0	-0.015	-0.014	26.660	0.005	0.005	0.000	0.000	0.000	0.000
291	A	314	GLN	0	0.040	0.017	21.589	0.006	0.006	0.000	0.000	0.000	0.000
292	A	315	ALA	0	-0.031	-0.014	22.045	0.001	0.001	0.000	0.000	0.000	0.000
293	A	316	VAL	0	0.024	0.021	22.776	0.010	0.010	0.000	0.000	0.000	0.000
294	A	317	GLN	0	-0.024	-0.016	23.070	0.015	0.015	0.000	0.000	0.000	0.000
295	A	318	ARG	1	0.772	0.828	17.090	0.127	0.127	0.000	0.000	0.000	0.000
296	A	319	GLN	0	-0.047	-0.022	19.017	0.008	0.008	0.000	0.000	0.000	0.000
297	A	320	ARG	1	0.828	0.910	20.993	0.004	0.004	0.000	0.000	0.000	0.000
298	A	321	VAL	0	-0.013	-0.022	16.581	0.013	0.013	0.000	0.000	0.000	0.000
299	A	322	ALA	0	-0.048	-0.021	16.328	0.025	0.025	0.000	0.000	0.000	0.000
300	A	323	ASP	-1	-0.848	-0.919	17.350	0.096	0.096	0.000	0.000	0.000	0.000
301	A	324	ASN	0	-0.137	-0.068	19.915	0.003	0.003	0.000	0.000	0.000	0.000
302	A	325	PHE	0	0.004	0.009	12.099	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	326	PRO	0	-0.051	-0.012	16.001	0.005	0.005	0.000	0.000	0.000	0.000
304	A	327	GLY	0	0.048	0.020	16.022	0.038	0.038	0.000	0.000	0.000	0.000
305	A	328	SER	0	0.063	0.031	16.799	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	329	ASP	-1	-0.958	-0.970	17.744	0.061	0.061	0.000	0.000	0.000	0.000
307	A	330	ALA	0	-0.025	-0.023	19.581	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	331	TYR	0	0.065	0.043	17.806	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	332	TYR	0	0.012	-0.007	19.101	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	333	ASN	0	0.018	-0.010	20.546	-0.020	-0.020	0.000	0.000	0.000	0.000
311	A	334	TYR	0	0.026	0.010	10.502	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	335	VAL	0	0.018	0.021	15.706	-0.014	-0.014	0.000	0.000	0.000	0.000
313	A	336	LEU	0	-0.041	-0.015	16.608	-0.030	-0.030	0.000	0.000	0.000	0.000
314	A	337	THR	0	-0.014	-0.031	14.581	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	338	LEU	0	-0.017	0.002	10.225	-0.024	-0.024	0.000	0.000	0.000	0.000
316	A	339	PHE	0	0.001	0.000	12.997	-0.084	-0.084	0.000	0.000	0.000	0.000
317	A	340	GLY	0	0.054	0.014	15.428	-0.043	-0.043	0.000	0.000	0.000	0.000
318	A	341	GLN	0	0.008	-0.017	12.594	0.009	0.009	0.000	0.000	0.000	0.000
319	A	342	GLY	0	0.030	0.017	11.380	-0.044	-0.044	0.000	0.000	0.000	0.000
320	A	343	TRP	0	0.004	0.009	11.961	-0.117	-0.117	0.000	0.000	0.000	0.000
321	A	344	ASP	-1	-0.779	-0.852	14.425	-0.194	-0.194	0.000	0.000	0.000	0.000
322	A	345	GLN	0	-0.039	-0.004	9.547	-0.050	-0.050	0.000	0.000	0.000	0.000
323	A	346	HIS	0	-0.094	-0.057	10.401	-0.028	-0.028	0.000	0.000	0.000	0.000
324	A	347	ARG	1	0.905	0.953	5.299	1.264	1.264	0.000	0.000	0.000	0.000
325	A	348	PHE	0	0.031	0.012	8.643	-0.080	-0.080	0.000	0.000	0.000	0.000
326	A	349	ARG	1	0.836	0.928	11.415	0.469	0.469	0.000	0.000	0.000	0.000
327	A	350	PHE	0	0.026	0.011	14.964	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	351	SER	0	0.046	0.020	17.990	0.018	0.018	0.000	0.000	0.000	0.000
329	A	352	THR	0	0.003	-0.006	20.340	0.009	0.009	0.000	0.000	0.000	0.000
330	A	353	LYS	1	0.949	0.972	23.107	0.142	0.142	0.000	0.000	0.000	0.000
331	A	354	GLY	0	0.041	0.010	21.786	0.009	0.009	0.000	0.000	0.000	0.000
332	A	355	GLU	-1	-0.898	-0.930	18.961	-0.172	-0.172	0.000	0.000	0.000	0.000
333	A	356	LEU	0	0.011	0.004	11.548	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	357	LEU	0	-0.048	-0.034	14.509	0.033	0.033	0.000	0.000	0.000	0.000
335	A	358	PRO	0	-0.017	-0.004	9.561	-0.041	-0.041	0.000	0.000	0.000	0.000
336	A	359	ASP	-1	-0.871	-0.914	7.967	-1.100	-1.100	0.000	0.000	0.000	0.000
337	A	360	TRP	0	-0.050	-0.022	5.401	-0.284	-0.284	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:THR)