FMO DATABASE

FMODB ID: VQYM1

Calculation Name: 3GD5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GD5

Chain ID: A

ChEMBL ID:

UniProt ID: Q7NGR7

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3987584.021577
FMO2-HF: Nuclear repulsion	3878473.090413
FMO2-HF: Total energy	-109110.931164
FMO2-MP2: Total energy	-109431.582922

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:10:THR)

Summations of interaction energy for fragment #1(A:10: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.
-7.712	-1.518	3.258	-3.443	-6.007	-0.008

Interaction energy analysis for fragmet #1(A:10:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.005

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	12	PHE	0	0.047	0.029	2.546	-4.783	-0.892	1.308	-2.220	-2.979	-0.008
4	A	13	ARG	1	0.953	0.982	4.672	1.067	1.107	-0.001	-0.008	-0.032	0.000
5	A	14	PRO	0	0.016	-0.006	8.142	-0.211	-0.211	0.000	0.000	0.000	0.000
6	A	15	ASP	-1	-0.814	-0.899	11.145	-0.822	-0.822	0.000	0.000	0.000	0.000
7	A	16	LEU	0	-0.046	-0.015	10.553	-0.115	-0.115	0.000	0.000	0.000	0.000
8	A	17	LEU	0	0.005	-0.013	12.418	0.096	0.096	0.000	0.000	0.000	0.000
9	A	18	SER	0	0.000	0.003	14.192	0.083	0.083	0.000	0.000	0.000	0.000
10	A	19	LEU	0	-0.014	-0.007	12.285	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	20	ASP	-1	-0.854	-0.924	11.481	-0.069	-0.069	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.862	-0.918	10.412	-0.573	-0.573	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.091	-0.053	6.276	-0.338	-0.338	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.820	-0.904	5.011	0.723	0.793	-0.001	0.000	-0.068	0.000
15	A	24	GLU	-1	-0.725	-0.886	6.619	0.610	0.610	0.000	0.000	0.000	0.000
16	A	25	ALA	0	-0.030	0.003	3.698	0.083	0.306	0.005	-0.045	-0.183	0.000
17	A	26	GLN	0	-0.034	-0.037	2.417	0.204	1.108	1.497	-0.796	-1.604	-0.002
18	A	27	LEU	0	0.039	0.036	3.383	-0.049	-0.179	0.018	0.239	-0.127	0.000
19	A	28	HIS	0	-0.011	-0.028	6.304	-0.305	-0.305	0.000	0.000	0.000	0.000
20	A	29	ALA	0	-0.013	0.008	2.868	-1.660	-0.522	0.433	-0.607	-0.963	0.002
21	A	30	LEU	0	0.017	0.016	4.667	-0.741	-0.683	-0.001	-0.006	-0.051	0.000
22	A	31	LEU	0	0.015	-0.002	6.871	0.027	0.027	0.000	0.000	0.000	0.000
23	A	32	THR	0	-0.060	-0.024	7.330	0.012	0.012	0.000	0.000	0.000	0.000
24	A	33	LEU	0	-0.038	-0.014	7.034	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	34	ALA	0	0.046	0.014	8.983	0.002	0.002	0.000	0.000	0.000	0.000
26	A	35	HIS	0	0.019	0.024	12.011	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	36	GLN	0	0.034	0.004	9.201	-0.208	-0.208	0.000	0.000	0.000	0.000
28	A	37	LEU	0	-0.042	-0.036	11.633	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	38	LYS	1	0.763	0.881	14.301	0.063	0.063	0.000	0.000	0.000	0.000
30	A	39	ARG	1	0.818	0.901	16.720	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	40	GLY	0	0.017	0.032	17.119	0.018	0.018	0.000	0.000	0.000	0.000
32	A	41	GLU	-1	-0.991	-0.987	14.788	0.185	0.185	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.868	0.925	6.175	0.810	0.810	0.000	0.000	0.000	0.000
34	A	43	VAL	0	0.021	0.002	13.122	0.012	0.012	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.016	0.006	11.670	-0.081	-0.081	0.000	0.000	0.000	0.000
36	A	45	ASN	0	-0.021	-0.034	13.392	0.086	0.086	0.000	0.000	0.000	0.000
37	A	46	LEU	0	-0.012	-0.003	13.554	-0.081	-0.081	0.000	0.000	0.000	0.000
38	A	47	HIS	0	0.021	0.008	17.012	0.029	0.029	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.043	-0.019	20.030	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.925	0.977	15.545	0.813	0.813	0.000	0.000	0.000	0.000
41	A	50	VAL	0	-0.032	-0.028	20.842	0.034	0.034	0.000	0.000	0.000	0.000
42	A	51	LEU	0	-0.014	0.002	19.090	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	52	GLY	0	0.023	-0.004	21.729	0.050	0.050	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.052	-0.037	22.525	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	54	VAL	0	0.091	0.055	23.915	0.028	0.028	0.000	0.000	0.000	0.000
46	A	55	PHE	0	-0.051	-0.038	23.285	0.001	0.001	0.000	0.000	0.000	0.000
47	A	56	LEU	0	0.020	0.019	27.384	0.015	0.015	0.000	0.000	0.000	0.000
48	A	57	LYS	1	0.922	0.966	29.216	0.155	0.155	0.000	0.000	0.000	0.000
49	A	58	ALA	0	0.017	0.009	29.308	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	59	SER	0	0.026	-0.014	26.554	0.016	0.016	0.000	0.000	0.000	0.000
51	A	60	THR	0	0.020	0.015	28.032	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	61	ARG	1	1.017	1.028	26.068	0.116	0.116	0.000	0.000	0.000	0.000
53	A	62	THR	0	0.035	0.013	22.452	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.950	0.993	23.850	0.187	0.187	0.000	0.000	0.000	0.000
55	A	64	VAL	0	0.029	-0.017	25.392	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	65	SER	0	0.003	0.006	21.662	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	66	PHE	0	0.040	-0.004	17.268	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	67	THR	0	-0.037	0.014	21.067	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	68	VAL	0	0.046	0.017	23.187	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	69	ALA	0	0.002	-0.015	17.924	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	70	MET	0	0.012	0.007	18.532	-0.050	-0.050	0.000	0.000	0.000	0.000
62	A	71	TYR	0	-0.029	-0.008	19.981	0.004	0.004	0.000	0.000	0.000	0.000
63	A	72	GLN	0	-0.001	0.007	19.941	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	73	LEU	0	-0.043	-0.004	14.575	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	74	GLY	0	-0.006	0.004	18.077	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	75	GLY	0	0.023	0.027	20.581	0.002	0.002	0.000	0.000	0.000	0.000
67	A	76	GLN	0	-0.009	-0.030	21.373	0.045	0.045	0.000	0.000	0.000	0.000
68	A	77	VAL	0	-0.016	-0.008	22.901	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	78	ILE	0	-0.014	-0.004	25.172	0.031	0.031	0.000	0.000	0.000	0.000
70	A	79	ASP	-1	-0.938	-0.963	26.709	-0.259	-0.259	0.000	0.000	0.000	0.000
71	A	80	LEU	0	-0.014	-0.004	26.314	0.013	0.013	0.000	0.000	0.000	0.000
72	A	91	GLU	-1	-0.944	-0.991	33.708	-0.199	-0.199	0.000	0.000	0.000	0.000
73	A	92	PRO	0	-0.042	-0.010	32.901	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	93	VAL	0	0.132	0.034	27.676	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	94	ARG	1	1.003	1.015	27.862	0.173	0.173	0.000	0.000	0.000	0.000
76	A	95	ASP	-1	-0.896	-0.928	28.948	-0.214	-0.214	0.000	0.000	0.000	0.000
77	A	96	THR	0	-0.015	0.022	29.336	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	97	ALA	0	0.034	0.008	24.609	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	98	ARG	1	0.842	0.895	25.588	0.225	0.225	0.000	0.000	0.000	0.000
80	A	99	VAL	0	-0.026	-0.005	27.269	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	100	LEU	0	0.026	0.006	25.188	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	101	GLY	0	0.031	0.027	23.316	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	102	ARG	1	0.821	0.914	24.081	0.298	0.298	0.000	0.000	0.000	0.000
84	A	103	TYR	0	-0.076	-0.040	26.469	0.019	0.019	0.000	0.000	0.000	0.000
85	A	104	VAL	0	-0.035	-0.007	22.668	0.003	0.003	0.000	0.000	0.000	0.000
86	A	105	ASP	-1	-0.805	-0.904	18.935	-0.568	-0.568	0.000	0.000	0.000	0.000
87	A	106	GLY	0	0.029	-0.020	18.144	-0.103	-0.103	0.000	0.000	0.000	0.000
88	A	107	LEU	0	-0.018	0.009	18.453	0.077	0.077	0.000	0.000	0.000	0.000
89	A	108	ALA	0	0.022	0.036	18.641	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	109	ILE	0	-0.039	-0.015	20.027	0.055	0.055	0.000	0.000	0.000	0.000
91	A	110	ARG	1	0.940	0.966	21.829	0.202	0.202	0.000	0.000	0.000	0.000
92	A	111	THR	0	0.019	0.018	24.519	0.008	0.008	0.000	0.000	0.000	0.000
93	A	112	PHE	0	-0.013	-0.003	26.148	0.004	0.004	0.000	0.000	0.000	0.000
94	A	113	ALA	0	0.081	0.035	26.981	0.006	0.006	0.000	0.000	0.000	0.000
95	A	114	GLN	0	0.076	0.029	18.630	0.006	0.006	0.000	0.000	0.000	0.000
96	A	115	THR	0	0.022	0.011	22.635	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	116	GLU	-1	-0.898	-0.964	24.497	-0.226	-0.226	0.000	0.000	0.000	0.000
98	A	117	LEU	0	-0.018	-0.011	18.625	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	118	GLU	-1	-0.886	-0.960	19.726	-0.311	-0.311	0.000	0.000	0.000	0.000
100	A	119	GLU	-1	-0.888	-0.951	21.282	-0.266	-0.266	0.000	0.000	0.000	0.000
101	A	120	TYR	0	-0.031	-0.027	22.367	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	121	ALA	0	0.011	0.008	17.571	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	122	HIS	0	-0.059	-0.012	19.447	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	123	TYR	0	-0.108	-0.070	21.326	0.006	0.006	0.000	0.000	0.000	0.000
105	A	124	ALA	0	-0.011	0.002	20.646	0.008	0.008	0.000	0.000	0.000	0.000
106	A	125	GLY	0	-0.030	-0.007	19.940	0.008	0.008	0.000	0.000	0.000	0.000
107	A	126	ILE	0	-0.058	-0.021	17.791	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	127	PRO	0	-0.002	0.007	13.544	0.037	0.037	0.000	0.000	0.000	0.000
109	A	128	VAL	0	0.002	0.013	15.370	0.081	0.081	0.000	0.000	0.000	0.000
110	A	129	ILE	0	-0.019	-0.027	13.953	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	130	ASN	0	-0.016	-0.001	16.136	0.079	0.079	0.000	0.000	0.000	0.000
112	A	131	ALA	0	-0.059	-0.047	18.063	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	132	LEU	0	-0.071	-0.049	20.498	0.033	0.033	0.000	0.000	0.000	0.000
114	A	133	THR	0	-0.016	0.006	21.612	0.003	0.003	0.000	0.000	0.000	0.000
115	A	134	ASP	-1	-0.851	-0.950	23.973	-0.132	-0.132	0.000	0.000	0.000	0.000
116	A	135	HIS	0	-0.076	-0.019	21.414	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	136	GLU	-1	-0.698	-0.838	16.953	-0.223	-0.223	0.000	0.000	0.000	0.000
118	A	137	HIS	0	0.021	0.000	19.651	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	138	PRO	0	0.024	0.013	14.306	0.022	0.022	0.000	0.000	0.000	0.000
120	A	139	CYS	0	0.011	-0.005	15.399	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	140	GLN	0	-0.018	-0.006	16.401	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	141	VAL	0	0.092	0.046	15.282	0.025	0.025	0.000	0.000	0.000	0.000
123	A	142	VAL	0	-0.050	-0.010	12.073	0.052	0.052	0.000	0.000	0.000	0.000
124	A	143	ALA	0	-0.003	-0.003	14.529	0.039	0.039	0.000	0.000	0.000	0.000
125	A	144	ASP	-1	-0.746	-0.847	17.287	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	145	LEU	0	-0.011	-0.014	12.912	0.041	0.041	0.000	0.000	0.000	0.000
127	A	146	LEU	0	-0.021	-0.006	14.083	0.065	0.065	0.000	0.000	0.000	0.000
128	A	147	THR	0	0.055	0.024	16.025	0.019	0.019	0.000	0.000	0.000	0.000
129	A	148	ILE	0	-0.013	0.009	18.816	0.022	0.022	0.000	0.000	0.000	0.000
130	A	149	ARG	1	0.936	0.970	13.593	-0.553	-0.553	0.000	0.000	0.000	0.000
131	A	150	GLU	-1	-0.851	-0.918	18.028	0.045	0.045	0.000	0.000	0.000	0.000
132	A	151	ASN	0	-0.016	-0.007	20.068	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	152	PHE	0	-0.009	0.006	21.741	0.003	0.003	0.000	0.000	0.000	0.000
134	A	153	GLY	0	-0.017	-0.007	19.549	0.023	0.023	0.000	0.000	0.000	0.000
135	A	154	ARG	1	0.853	0.919	17.383	-0.226	-0.226	0.000	0.000	0.000	0.000
136	A	155	LEU	0	0.004	0.003	13.278	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	156	ALA	0	0.077	0.044	15.884	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	157	GLY	0	-0.047	-0.015	17.629	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	158	LEU	0	-0.059	-0.029	20.269	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	159	LYS	1	0.926	0.978	21.904	-0.112	-0.112	0.000	0.000	0.000	0.000
141	A	160	LEU	0	-0.016	-0.016	21.544	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	161	ALA	0	0.010	0.004	23.920	0.000	0.000	0.000	0.000	0.000	0.000
143	A	162	TYR	0	-0.030	-0.036	25.316	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	163	VAL	0	-0.013	-0.004	27.339	0.004	0.004	0.000	0.000	0.000	0.000
145	A	164	GLY	0	0.048	0.024	30.883	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	165	ASP	-1	-0.872	-0.963	31.347	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	166	GLY	0	0.013	0.034	27.826	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	167	ASN	0	0.012	0.014	26.434	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	168	ASN	0	0.002	-0.010	23.092	0.017	0.017	0.000	0.000	0.000	0.000
150	A	169	VAL	0	0.050	0.004	21.762	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	170	ALA	0	0.019	0.031	21.544	0.014	0.014	0.000	0.000	0.000	0.000
152	A	171	HIS	0	0.013	-0.003	21.165	0.037	0.037	0.000	0.000	0.000	0.000
153	A	172	SER	0	0.009	-0.006	17.516	0.004	0.004	0.000	0.000	0.000	0.000
154	A	173	LEU	0	-0.006	0.003	17.109	0.018	0.018	0.000	0.000	0.000	0.000
155	A	174	LEU	0	-0.032	-0.006	18.485	0.042	0.042	0.000	0.000	0.000	0.000
156	A	175	LEU	0	-0.034	-0.018	14.865	0.043	0.043	0.000	0.000	0.000	0.000
157	A	176	GLY	0	0.019	-0.013	13.629	0.041	0.041	0.000	0.000	0.000	0.000
158	A	177	CYS	0	-0.056	-0.033	14.183	0.063	0.063	0.000	0.000	0.000	0.000
159	A	178	ALA	0	0.067	0.048	15.875	0.070	0.070	0.000	0.000	0.000	0.000
160	A	179	LYS	1	0.838	0.926	10.020	0.081	0.081	0.000	0.000	0.000	0.000
161	A	180	VAL	0	-0.051	-0.024	11.306	0.166	0.166	0.000	0.000	0.000	0.000
162	A	181	GLY	0	0.014	0.000	13.085	0.050	0.050	0.000	0.000	0.000	0.000
163	A	182	MET	0	-0.076	-0.013	16.175	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	183	SER	0	0.050	0.017	18.645	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	184	ILE	0	-0.003	0.006	20.795	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	185	ALA	0	-0.019	0.007	23.151	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	186	VAL	0	-0.001	-0.005	25.787	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	187	ALA	0	-0.004	-0.004	27.635	0.000	0.000	0.000	0.000	0.000	0.000
169	A	188	THR	0	0.048	0.008	30.139	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	189	PRO	0	0.014	0.013	32.998	0.006	0.006	0.000	0.000	0.000	0.000
171	A	190	GLU	-1	-0.978	-1.002	35.101	0.004	0.004	0.000	0.000	0.000	0.000
172	A	191	GLY	0	-0.004	-0.003	35.876	0.001	0.001	0.000	0.000	0.000	0.000
173	A	192	PHE	0	-0.031	-0.020	33.334	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	193	THR	0	0.014	0.019	30.672	0.002	0.002	0.000	0.000	0.000	0.000
175	A	194	PRO	0	-0.001	-0.009	25.442	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	195	ASP	-1	-0.789	-0.905	24.974	-0.055	-0.055	0.000	0.000	0.000	0.000
177	A	196	PRO	0	-0.006	-0.015	25.297	0.008	0.008	0.000	0.000	0.000	0.000
178	A	197	ALA	0	0.003	0.001	23.891	0.016	0.016	0.000	0.000	0.000	0.000
179	A	198	VAL	0	0.014	-0.002	20.775	0.008	0.008	0.000	0.000	0.000	0.000
180	A	199	SER	0	0.001	0.007	20.920	0.023	0.023	0.000	0.000	0.000	0.000
181	A	200	ALA	0	-0.033	-0.005	22.603	0.025	0.025	0.000	0.000	0.000	0.000
182	A	201	ARG	1	0.858	0.929	13.217	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	202	ALA	0	0.007	-0.001	17.881	0.028	0.028	0.000	0.000	0.000	0.000
184	A	203	SER	0	-0.008	-0.018	18.598	0.044	0.044	0.000	0.000	0.000	0.000
185	A	204	GLU	-1	-0.946	-0.971	17.750	0.158	0.158	0.000	0.000	0.000	0.000
186	A	205	ILE	0	-0.095	-0.044	13.354	0.042	0.042	0.000	0.000	0.000	0.000
187	A	206	ALA	0	0.046	0.013	15.878	0.072	0.072	0.000	0.000	0.000	0.000
188	A	207	GLY	0	-0.022	0.005	18.116	0.029	0.029	0.000	0.000	0.000	0.000
189	A	208	ARG	1	0.769	0.867	12.306	-0.460	-0.460	0.000	0.000	0.000	0.000
190	A	209	THR	0	-0.071	-0.039	13.317	0.070	0.070	0.000	0.000	0.000	0.000
191	A	210	GLY	0	-0.036	-0.008	15.943	0.022	0.022	0.000	0.000	0.000	0.000
192	A	211	ALA	0	-0.038	0.009	18.577	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	212	GLU	-1	-0.957	-0.986	20.232	0.156	0.156	0.000	0.000	0.000	0.000
194	A	213	VAL	0	0.013	-0.008	20.835	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	214	GLN	0	-0.030	-0.016	23.717	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	215	ILE	0	0.011	0.025	27.208	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	216	LEU	0	-0.038	-0.027	28.973	0.000	0.000	0.000	0.000	0.000	0.000
198	A	217	ARG	1	0.913	0.968	32.250	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	218	ASP	-1	-0.761	-0.881	35.350	0.041	0.041	0.000	0.000	0.000	0.000
200	A	219	PRO	0	0.021	0.007	33.626	0.007	0.007	0.000	0.000	0.000	0.000
201	A	220	PHE	0	-0.001	-0.026	34.023	0.004	0.004	0.000	0.000	0.000	0.000
202	A	221	GLU	-1	-0.896	-0.902	33.898	0.085	0.085	0.000	0.000	0.000	0.000
203	A	222	ALA	0	-0.009	-0.015	29.828	0.010	0.010	0.000	0.000	0.000	0.000
204	A	223	ALA	0	-0.001	-0.014	30.068	0.011	0.011	0.000	0.000	0.000	0.000
205	A	224	ARG	1	0.878	0.915	31.801	-0.081	-0.081	0.000	0.000	0.000	0.000
206	A	225	GLY	0	-0.052	-0.022	31.043	0.008	0.008	0.000	0.000	0.000	0.000
207	A	226	ALA	0	-0.049	-0.001	27.619	0.015	0.015	0.000	0.000	0.000	0.000
208	A	227	HIS	0	0.071	0.026	24.891	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	228	ILE	0	-0.005	-0.002	22.202	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	229	LEU	0	-0.012	0.012	26.235	0.001	0.001	0.000	0.000	0.000	0.000
211	A	230	TYR	0	0.008	-0.017	22.451	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	231	THR	0	-0.018	-0.024	27.139	0.001	0.001	0.000	0.000	0.000	0.000
213	A	232	ASP	-1	-0.781	-0.892	27.657	-0.089	-0.089	0.000	0.000	0.000	0.000
214	A	233	VAL	0	-0.097	-0.055	29.697	0.008	0.008	0.000	0.000	0.000	0.000
215	A	234	TRP	0	-0.052	-0.014	32.128	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	235	THR	0	-0.021	0.006	33.667	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	245	HIS	0	0.027	-0.004	44.516	0.000	0.000	0.000	0.000	0.000	0.000
218	A	246	ARG	1	0.867	0.934	38.066	0.042	0.042	0.000	0.000	0.000	0.000
219	A	247	LEU	0	0.060	0.024	41.124	0.001	0.001	0.000	0.000	0.000	0.000
220	A	248	GLN	0	-0.021	0.005	42.586	0.004	0.004	0.000	0.000	0.000	0.000
221	A	249	LEU	0	-0.057	-0.034	39.305	0.000	0.000	0.000	0.000	0.000	0.000
222	A	250	PHE	0	0.065	0.010	33.896	0.002	0.002	0.000	0.000	0.000	0.000
223	A	251	GLU	-1	-0.950	-0.963	38.269	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	252	GLN	0	0.009	-0.004	39.705	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	253	TYR	0	-0.109	-0.079	34.183	0.004	0.004	0.000	0.000	0.000	0.000
226	A	254	GLN	0	0.003	0.014	35.214	0.000	0.000	0.000	0.000	0.000	0.000
227	A	255	ILE	0	-0.024	0.000	32.062	0.006	0.006	0.000	0.000	0.000	0.000
228	A	256	ASN	0	0.014	-0.025	35.102	0.000	0.000	0.000	0.000	0.000	0.000
229	A	257	ALA	0	0.065	0.019	37.491	0.005	0.005	0.000	0.000	0.000	0.000
230	A	258	ALA	0	-0.006	-0.001	39.068	0.006	0.006	0.000	0.000	0.000	0.000
231	A	259	LEU	0	0.036	0.018	33.472	0.006	0.006	0.000	0.000	0.000	0.000
232	A	260	LEU	0	0.012	-0.015	33.058	0.007	0.007	0.000	0.000	0.000	0.000
233	A	261	ASN	0	-0.078	-0.023	35.355	0.009	0.009	0.000	0.000	0.000	0.000
234	A	262	CYS	0	-0.073	-0.012	35.971	0.003	0.003	0.000	0.000	0.000	0.000
235	A	263	ALA	0	-0.004	0.009	31.194	0.007	0.007	0.000	0.000	0.000	0.000
236	A	264	ALA	0	-0.035	-0.009	30.023	0.000	0.000	0.000	0.000	0.000	0.000
237	A	265	ALA	0	0.063	0.035	32.007	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	266	GLU	-1	-0.920	-0.964	29.054	0.133	0.133	0.000	0.000	0.000	0.000
239	A	267	ALA	0	-0.018	0.000	29.001	0.004	0.004	0.000	0.000	0.000	0.000
240	A	268	ILE	0	-0.007	0.000	25.384	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	269	VAL	0	-0.024	-0.012	28.229	0.002	0.002	0.000	0.000	0.000	0.000
242	A	270	LEU	0	-0.049	-0.029	22.560	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	271	HIS	0	0.007	-0.018	26.814	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	272	CYS	0	0.038	0.045	24.453	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	273	LEU	0	-0.115	-0.025	25.996	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	274	PRO	0	-0.105	-0.082	28.620	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	275	ALA	0	0.098	0.034	31.968	0.002	0.002	0.000	0.000	0.000	0.000
248	A	276	HIS	1	0.762	0.882	34.053	0.055	0.055	0.000	0.000	0.000	0.000
249	A	277	ARG	1	0.897	0.930	36.852	0.037	0.037	0.000	0.000	0.000	0.000
250	A	278	GLY	0	-0.047	-0.025	39.183	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	279	GLU	-1	-0.908	-0.942	38.109	-0.036	-0.036	0.000	0.000	0.000	0.000
252	A	280	GLU	-1	-0.683	-0.822	33.060	-0.034	-0.034	0.000	0.000	0.000	0.000
253	A	281	ILE	0	-0.002	0.003	33.346	0.007	0.007	0.000	0.000	0.000	0.000
254	A	282	THR	0	0.034	0.029	36.209	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	283	ASP	-1	-0.821	-0.924	37.750	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	284	GLU	-1	-0.932	-0.961	38.648	0.016	0.016	0.000	0.000	0.000	0.000
257	A	285	VAL	0	0.004	0.008	34.090	0.003	0.003	0.000	0.000	0.000	0.000
258	A	286	MET	0	-0.069	-0.037	33.073	0.001	0.001	0.000	0.000	0.000	0.000
259	A	287	GLU	-1	-0.911	-0.962	34.200	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	288	GLY	0	-0.014	0.019	36.586	0.003	0.003	0.000	0.000	0.000	0.000
261	A	289	PRO	0	-0.001	-0.023	34.787	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	290	ARG	1	0.802	0.871	32.045	-0.066	-0.066	0.000	0.000	0.000	0.000
263	A	291	SER	0	0.000	0.028	30.373	0.005	0.005	0.000	0.000	0.000	0.000
264	A	292	ARG	1	0.863	0.920	25.672	-0.047	-0.047	0.000	0.000	0.000	0.000
265	A	293	ILE	0	0.051	0.036	26.150	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	294	TRP	0	-0.004	-0.005	26.763	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	295	ASP	-1	-0.882	-0.935	24.037	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	296	GLU	-1	-0.813	-0.928	22.288	-0.059	-0.059	0.000	0.000	0.000	0.000
269	A	297	ALA	0	-0.050	-0.029	22.116	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	298	GLU	-1	-0.861	-0.919	22.500	-0.129	-0.129	0.000	0.000	0.000	0.000
271	A	299	ASN	0	0.001	-0.029	18.540	-0.054	-0.054	0.000	0.000	0.000	0.000
272	A	300	ARG	1	0.821	0.910	18.046	0.197	0.197	0.000	0.000	0.000	0.000
273	A	301	LEU	0	-0.065	-0.012	18.432	-0.061	-0.061	0.000	0.000	0.000	0.000
274	A	302	HIS	0	-0.041	-0.049	16.399	-0.096	-0.096	0.000	0.000	0.000	0.000
275	A	303	ALA	0	0.039	0.021	13.836	-0.073	-0.073	0.000	0.000	0.000	0.000
276	A	304	GLN	0	0.005	-0.010	13.320	-0.100	-0.100	0.000	0.000	0.000	0.000
277	A	305	LYS	1	0.900	0.957	14.701	0.287	0.287	0.000	0.000	0.000	0.000
278	A	306	ALA	0	0.013	0.018	9.772	-0.124	-0.124	0.000	0.000	0.000	0.000
279	A	307	VAL	0	0.017	0.013	9.910	-0.337	-0.337	0.000	0.000	0.000	0.000
280	A	308	LEU	0	-0.008	0.002	11.274	-0.199	-0.199	0.000	0.000	0.000	0.000
281	A	309	ALA	0	-0.022	-0.017	10.456	-0.084	-0.084	0.000	0.000	0.000	0.000
282	A	310	ALA	0	-0.040	-0.026	6.994	-0.192	-0.192	0.000	0.000	0.000	0.000
283	A	311	LEU	0	-0.049	-0.022	8.225	-0.391	-0.391	0.000	0.000	0.000	0.000
284	A	312	MET	0	-0.024	0.027	10.516	0.173	0.173	0.000	0.000	0.000	0.000
285	A	313	GLY	0	-0.085	-0.027	10.188	0.212	0.212	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:THR)