FMO DATABASE

FMODB ID: RYYQ8

Calculation Name: 4DGS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DGS

Chain ID: A

ChEMBL ID:

UniProt ID: Q931A1

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3320468.227474
FMO2-HF: Nuclear repulsion	3214966.014292
FMO2-HF: Total energy	-105502.213182
FMO2-MP2: Total energy	-105808.812983

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:LEU)

Summations of interaction energy for fragment #1(A:10:LEU)

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.
-22.156	-7.99	17.641	-9.71	-22.1	-0.051

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : 0.007

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	LEU	0	0.000	-0.001	2.912	-1.252	1.780	0.257	-1.274	-2.016	0.003
4	A	13	VAL	0	-0.014	-0.027	4.067	-0.021	0.106	0.006	-0.016	-0.116	0.000
5	A	14	GLU	-1	-0.830	-0.922	7.333	-0.277	-0.277	0.000	0.000	0.000	0.000
6	A	15	PRO	0	-0.016	-0.013	8.003	-0.079	-0.079	0.000	0.000	0.000	0.000
7	A	16	MET	0	0.005	-0.004	6.880	0.107	0.107	0.000	0.000	0.000	0.000
8	A	17	MET	0	0.029	0.014	10.381	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	18	PRO	0	0.079	0.035	10.458	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	19	PHE	0	0.041	0.017	10.758	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	20	VAL	0	-0.037	-0.005	7.413	0.068	0.068	0.000	0.000	0.000	0.000
12	A	21	MET	0	-0.005	0.001	6.201	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.896	-0.946	6.857	-0.426	-0.426	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.871	-0.911	8.208	0.181	0.181	0.000	0.000	0.000	0.000
15	A	24	LEU	0	-0.041	-0.022	2.264	-0.693	-0.170	1.499	-0.317	-1.705	-0.001
16	A	25	GLN	0	0.011	-0.012	4.690	-0.085	0.035	-0.001	-0.004	-0.115	0.000
17	A	26	ARG	1	0.787	0.880	6.944	-0.171	-0.171	0.000	0.000	0.000	0.000
18	A	27	ASN	0	-0.048	-0.016	5.502	-0.125	-0.125	0.000	0.000	0.000	0.000
19	A	28	TYR	0	0.019	0.003	2.560	-1.568	-0.157	3.979	-1.095	-4.295	-0.010
20	A	29	SER	0	-0.001	-0.002	3.667	-1.536	-0.966	0.010	-0.136	-0.444	0.000
21	A	30	VAL	0	-0.054	-0.020	2.240	-7.563	-6.525	5.549	-2.539	-4.047	-0.020
22	A	31	HIS	0	0.052	0.035	3.297	-1.415	0.213	0.064	-0.556	-1.137	-0.004
23	A	32	ARG	1	0.878	0.920	4.432	0.880	0.910	-0.001	-0.026	-0.003	0.000
24	A	33	LEU	0	-0.001	0.005	6.908	0.308	0.308	0.000	0.000	0.000	0.000
25	A	34	TYR	0	-0.009	-0.007	7.687	0.213	0.213	0.000	0.000	0.000	0.000
26	A	35	GLN	0	-0.019	0.011	10.667	0.133	0.133	0.000	0.000	0.000	0.000
27	A	36	ALA	0	0.030	0.001	12.247	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	37	ALA	0	-0.026	-0.016	13.303	0.013	0.013	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.774	-0.890	8.410	-1.759	-1.759	0.000	0.000	0.000	0.000
30	A	39	ARG	1	0.851	0.933	10.001	0.700	0.700	0.000	0.000	0.000	0.000
31	A	40	PRO	0	0.067	0.034	11.268	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	41	ALA	0	-0.009	-0.006	8.703	0.075	0.075	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.010	-0.007	6.792	-0.118	-0.118	0.000	0.000	0.000	0.000
34	A	43	GLU	-1	-0.891	-0.964	7.871	-0.664	-0.664	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.020	-0.008	10.365	0.125	0.125	0.000	0.000	0.000	0.000
36	A	45	ALA	0	0.009	0.016	5.267	0.201	0.201	0.000	0.000	0.000	0.000
37	A	46	LEU	0	0.006	0.005	6.866	0.300	0.300	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.002	-0.006	8.308	0.214	0.214	0.000	0.000	0.000	0.000
39	A	48	SER	0	-0.009	0.005	7.409	0.044	0.044	0.000	0.000	0.000	0.000
40	A	49	ILE	0	-0.025	0.003	2.451	0.279	1.139	0.641	-0.479	-1.023	0.000
41	A	50	ARG	1	0.886	0.938	4.170	-2.296	-2.112	-0.001	-0.033	-0.151	0.000
42	A	51	ALA	0	-0.028	-0.008	2.283	-1.448	-0.867	1.619	-0.708	-1.492	0.003
43	A	52	VAL	0	0.007	0.009	2.633	-3.233	-1.173	2.096	-1.821	-2.335	-0.022
44	A	53	ALA	0	0.009	0.017	2.645	-0.468	0.348	0.569	-0.286	-1.099	0.000
45	A	54	THR	0	-0.022	-0.035	4.059	-0.293	-0.248	0.000	0.001	-0.046	0.000
46	A	55	GLY	0	0.104	0.063	7.528	0.109	0.109	0.000	0.000	0.000	0.000
47	A	56	GLY	0	-0.029	-0.017	11.110	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	57	GLY	0	-0.012	0.009	14.071	0.019	0.019	0.000	0.000	0.000	0.000
49	A	58	ALA	0	0.006	-0.005	11.582	0.025	0.025	0.000	0.000	0.000	0.000
50	A	59	GLY	0	-0.016	0.003	11.689	0.016	0.016	0.000	0.000	0.000	0.000
51	A	60	LEU	0	0.024	0.005	8.804	-0.111	-0.111	0.000	0.000	0.000	0.000
52	A	61	SER	0	0.037	0.028	11.911	0.068	0.068	0.000	0.000	0.000	0.000
53	A	62	ASN	0	0.052	-0.010	13.975	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	63	GLU	-1	-0.842	-0.893	15.262	-0.298	-0.298	0.000	0.000	0.000	0.000
55	A	64	TRP	0	0.008	-0.014	9.879	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	65	MET	0	-0.021	0.001	10.693	0.012	0.012	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.845	-0.918	11.770	0.018	0.018	0.000	0.000	0.000	0.000
58	A	67	LYS	1	0.822	0.910	11.571	0.459	0.459	0.000	0.000	0.000	0.000
59	A	68	LEU	0	0.009	0.024	6.407	-0.054	-0.054	0.000	0.000	0.000	0.000
60	A	69	PRO	0	-0.039	-0.006	9.556	0.089	0.089	0.000	0.000	0.000	0.000
61	A	70	SER	0	0.015	-0.016	7.844	0.067	0.067	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.053	-0.010	5.987	0.322	0.322	0.000	0.000	0.000	0.000
63	A	72	GLY	0	0.041	0.016	7.690	-0.178	-0.178	0.000	0.000	0.000	0.000
64	A	73	ILE	0	-0.046	-0.010	5.474	-0.105	-0.105	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.004	-0.010	6.270	0.008	0.008	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.011	0.012	5.519	0.022	0.022	0.000	0.000	0.000	0.000
67	A	76	ILE	0	-0.038	-0.013	7.432	-0.167	-0.167	0.000	0.000	0.000	0.000
68	A	77	ASN	0	0.055	0.005	9.175	0.110	0.110	0.000	0.000	0.000	0.000
69	A	78	GLY	0	-0.007	-0.019	10.908	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	79	VAL	0	-0.001	-0.001	14.512	0.029	0.029	0.000	0.000	0.000	0.000
71	A	80	GLY	0	0.011	0.028	16.788	0.010	0.010	0.000	0.000	0.000	0.000
72	A	81	THR	0	0.046	-0.006	15.897	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	82	ASP	-1	-0.950	-0.972	17.378	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.851	0.936	15.156	0.203	0.203	0.000	0.000	0.000	0.000
75	A	84	VAL	0	0.020	0.004	12.608	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	85	ASP	-1	-0.771	-0.868	15.550	0.020	0.020	0.000	0.000	0.000	0.000
77	A	86	LEU	0	0.062	0.016	15.921	0.023	0.023	0.000	0.000	0.000	0.000
78	A	87	ALA	0	0.003	0.013	17.366	0.030	0.030	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.700	0.816	16.525	0.050	0.050	0.000	0.000	0.000	0.000
80	A	89	ALA	0	0.037	0.009	13.567	0.019	0.019	0.000	0.000	0.000	0.000
81	A	90	ARG	1	0.848	0.918	15.078	-0.215	-0.215	0.000	0.000	0.000	0.000
82	A	91	ARG	1	0.901	0.949	17.613	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.871	0.945	11.483	-0.149	-0.149	0.000	0.000	0.000	0.000
84	A	93	ASN	0	-0.032	-0.026	14.755	0.039	0.039	0.000	0.000	0.000	0.000
85	A	94	ILE	0	-0.016	0.013	10.004	0.037	0.037	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.756	-0.852	11.415	0.338	0.338	0.000	0.000	0.000	0.000
87	A	96	VAL	0	0.003	-0.002	10.600	0.035	0.035	0.000	0.000	0.000	0.000
88	A	97	THR	0	-0.018	-0.003	9.307	0.013	0.013	0.000	0.000	0.000	0.000
89	A	98	THR	0	-0.025	-0.003	11.403	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	99	THR	0	0.013	-0.006	12.093	0.024	0.024	0.000	0.000	0.000	0.000
91	A	100	PRO	0	-0.005	0.002	14.514	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	101	GLY	0	-0.006	-0.001	18.172	0.007	0.007	0.000	0.000	0.000	0.000
93	A	102	VAL	0	-0.011	-0.011	16.720	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	103	LEU	0	0.046	0.022	18.484	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.029	-0.017	21.705	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	105	ASP	-1	-0.803	-0.900	25.190	0.000	0.000	0.000	0.000	0.000	0.000
97	A	106	ASP	-1	-0.757	-0.824	23.002	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.009	0.001	24.150	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	108	ALA	0	-0.022	-0.006	26.801	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	109	ASP	-1	-0.819	-0.895	28.884	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	110	LEU	0	-0.035	0.001	27.336	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	111	GLY	0	0.032	0.006	29.862	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	112	ILE	0	-0.010	-0.016	32.347	0.000	0.000	0.000	0.000	0.000	0.000
104	A	113	ALA	0	0.005	0.005	32.283	0.001	0.001	0.000	0.000	0.000	0.000
105	A	114	LEU	0	-0.015	-0.008	31.341	0.000	0.000	0.000	0.000	0.000	0.000
106	A	115	MET	0	-0.006	0.008	35.011	0.001	0.001	0.000	0.000	0.000	0.000
107	A	116	LEU	0	-0.023	-0.017	37.794	0.001	0.001	0.000	0.000	0.000	0.000
108	A	117	ALA	0	-0.027	-0.010	36.930	0.001	0.001	0.000	0.000	0.000	0.000
109	A	118	VAL	0	0.017	0.016	38.669	0.000	0.000	0.000	0.000	0.000	0.000
110	A	119	LEU	0	-0.014	-0.007	41.076	0.001	0.001	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.876	0.931	42.675	0.027	0.027	0.000	0.000	0.000	0.000
112	A	121	ARG	1	0.878	0.940	43.210	0.032	0.032	0.000	0.000	0.000	0.000
113	A	122	VAL	0	0.033	0.029	38.891	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	123	GLY	0	0.013	0.006	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	124	ASP	-1	-0.864	-0.924	39.828	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	125	GLY	0	0.011	0.002	43.417	0.000	0.000	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.859	-0.916	39.627	-0.056	-0.056	0.000	0.000	0.000	0.000
118	A	127	ARG	1	0.848	0.917	40.278	0.053	0.053	0.000	0.000	0.000	0.000
119	A	128	LEU	0	-0.005	0.015	42.739	0.000	0.000	0.000	0.000	0.000	0.000
120	A	129	VAL	0	-0.015	-0.011	44.549	0.002	0.002	0.000	0.000	0.000	0.000
121	A	130	ARG	1	0.828	0.893	37.889	0.060	0.060	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.888	-0.947	43.860	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	132	GLY	0	-0.029	-0.011	46.195	0.001	0.001	0.000	0.000	0.000	0.000
124	A	133	ARG	1	0.810	0.901	47.292	0.045	0.045	0.000	0.000	0.000	0.000
125	A	134	TRP	0	-0.037	-0.008	49.381	0.002	0.002	0.000	0.000	0.000	0.000
126	A	135	ALA	0	0.058	0.019	51.328	0.000	0.000	0.000	0.000	0.000	0.000
127	A	136	ALA	0	-0.024	-0.023	54.962	0.001	0.001	0.000	0.000	0.000	0.000
128	A	137	GLY	0	0.002	-0.002	57.468	0.001	0.001	0.000	0.000	0.000	0.000
129	A	138	GLU	-1	-0.864	-0.912	51.913	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	139	GLN	0	-0.039	-0.010	55.371	0.002	0.002	0.000	0.000	0.000	0.000
131	A	140	LEU	0	-0.021	-0.032	48.747	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	141	PRO	0	0.017	0.012	49.902	0.001	0.001	0.000	0.000	0.000	0.000
133	A	142	LEU	0	0.051	0.028	49.905	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	143	GLY	0	0.002	0.017	47.885	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	144	HIS	0	0.033	0.007	47.327	0.003	0.003	0.000	0.000	0.000	0.000
136	A	145	SER	0	-0.035	-0.019	46.577	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	146	PRO	0	0.070	0.017	43.229	0.000	0.000	0.000	0.000	0.000	0.000
138	A	147	LYS	1	0.952	0.986	45.531	0.011	0.011	0.000	0.000	0.000	0.000
139	A	148	GLY	0	-0.025	-0.014	48.108	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.827	0.919	46.711	0.019	0.019	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.810	0.909	46.635	0.015	0.015	0.000	0.000	0.000	0.000
142	A	151	ILE	0	-0.003	-0.009	38.778	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	152	GLY	0	0.089	0.036	41.680	0.002	0.002	0.000	0.000	0.000	0.000
144	A	153	VAL	0	-0.022	-0.015	35.567	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	154	LEU	0	0.038	0.010	36.463	0.003	0.003	0.000	0.000	0.000	0.000
146	A	155	GLY	0	0.054	0.016	34.208	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	156	LEU	0	0.041	0.032	33.177	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	157	GLY	0	-0.028	-0.014	30.285	0.005	0.005	0.000	0.000	0.000	0.000
149	A	158	GLN	0	-0.030	-0.033	24.100	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	159	ILE	0	0.077	0.040	25.794	0.001	0.001	0.000	0.000	0.000	0.000
151	A	160	GLY	0	0.041	0.014	29.320	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	161	ARG	1	0.889	0.939	31.372	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	162	ALA	0	0.046	0.041	29.950	0.001	0.001	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.007	0.005	32.022	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	164	ALA	0	-0.009	-0.010	34.161	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	SER	0	0.017	0.000	34.851	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.730	0.835	29.653	0.011	0.011	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.007	-0.005	36.836	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.826	-0.916	39.783	0.003	0.003	0.000	0.000	0.000	0.000
160	A	169	ALA	0	-0.005	0.013	39.997	0.000	0.000	0.000	0.000	0.000	0.000
161	A	170	PHE	0	-0.045	-0.021	38.310	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	GLY	0	-0.036	-0.022	43.635	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	172	MET	0	-0.069	-0.006	42.675	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	173	SER	0	0.022	0.012	45.420	0.002	0.002	0.000	0.000	0.000	0.000
165	A	174	VAL	0	0.011	0.009	40.057	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	175	ARG	1	0.839	0.909	42.449	0.009	0.009	0.000	0.000	0.000	0.000
167	A	176	TYR	0	0.006	-0.003	38.811	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	177	TRP	0	0.013	0.027	37.193	0.002	0.002	0.000	0.000	0.000	0.000
169	A	178	ASN	0	0.020	0.012	37.762	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	179	ARG	1	0.812	0.897	31.197	0.005	0.005	0.000	0.000	0.000	0.000
171	A	180	SER	0	0.003	-0.003	36.465	0.002	0.002	0.000	0.000	0.000	0.000
172	A	181	THR	0	0.000	0.001	38.254	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	182	LEU	0	-0.019	-0.022	35.248	0.002	0.002	0.000	0.000	0.000	0.000
174	A	183	SER	0	-0.002	0.003	39.040	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	184	GLY	0	0.032	0.005	39.579	0.002	0.002	0.000	0.000	0.000	0.000
176	A	185	VAL	0	-0.038	-0.003	39.671	0.000	0.000	0.000	0.000	0.000	0.000
177	A	186	ASP	-1	-0.890	-0.949	42.673	0.005	0.005	0.000	0.000	0.000	0.000
178	A	187	TRP	0	-0.071	-0.049	36.890	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	188	ILE	0	0.017	0.013	43.920	0.001	0.001	0.000	0.000	0.000	0.000
180	A	189	ALA	0	-0.021	-0.007	43.036	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	190	HIS	0	-0.004	-0.024	43.453	0.000	0.000	0.000	0.000	0.000	0.000
182	A	191	GLN	0	0.007	-0.007	43.939	0.000	0.000	0.000	0.000	0.000	0.000
183	A	192	SER	0	-0.044	-0.051	43.337	0.000	0.000	0.000	0.000	0.000	0.000
184	A	193	PRO	0	0.012	-0.009	39.903	0.000	0.000	0.000	0.000	0.000	0.000
185	A	194	VAL	0	0.036	0.017	42.264	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	195	ASP	-1	-0.835	-0.871	45.619	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	196	LEU	0	0.009	0.010	40.836	0.000	0.000	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.040	-0.001	44.015	0.000	0.000	0.000	0.000	0.000	0.000
189	A	198	ARG	1	0.907	0.940	45.390	0.012	0.012	0.000	0.000	0.000	0.000
190	A	199	ASP	-1	-0.861	-0.896	47.852	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	200	SER	0	-0.020	-0.039	44.221	0.001	0.001	0.000	0.000	0.000	0.000
192	A	201	ASP	-1	-0.797	-0.863	46.036	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	202	VAL	0	-0.020	-0.013	40.104	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	203	LEU	0	-0.006	0.005	39.474	0.002	0.002	0.000	0.000	0.000	0.000
195	A	204	ALA	0	0.043	0.017	35.673	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	205	VAL	0	-0.024	-0.016	32.713	0.004	0.004	0.000	0.000	0.000	0.000
197	A	206	CYS	0	-0.018	-0.007	31.257	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	207	VAL	0	-0.042	-0.005	28.678	0.005	0.005	0.000	0.000	0.000	0.000
199	A	218	ASP	-1	-0.779	-0.889	40.824	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	219	ALA	0	0.008	0.005	42.478	0.000	0.000	0.000	0.000	0.000	0.000
201	A	220	SER	0	-0.029	-0.040	45.347	0.001	0.001	0.000	0.000	0.000	0.000
202	A	221	LEU	0	-0.053	-0.026	41.201	0.002	0.002	0.000	0.000	0.000	0.000
203	A	222	LEU	0	-0.003	-0.010	40.883	0.001	0.001	0.000	0.000	0.000	0.000
204	A	223	GLN	0	-0.020	-0.008	44.930	0.000	0.000	0.000	0.000	0.000	0.000
205	A	224	ALA	0	-0.058	-0.030	47.621	0.001	0.001	0.000	0.000	0.000	0.000
206	A	225	LEU	0	-0.031	-0.005	43.378	0.001	0.001	0.000	0.000	0.000	0.000
207	A	226	GLY	0	0.021	0.026	47.431	0.001	0.001	0.000	0.000	0.000	0.000
208	A	227	PRO	0	0.008	-0.022	48.872	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	228	GLU	-1	-0.879	-0.927	49.933	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	229	GLY	0	-0.006	0.019	46.695	0.000	0.000	0.000	0.000	0.000	0.000
211	A	230	ILE	0	-0.043	-0.030	40.605	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	231	VAL	0	0.018	0.008	38.587	0.002	0.002	0.000	0.000	0.000	0.000
213	A	232	VAL	0	0.015	0.000	34.354	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	233	ASN	0	-0.047	-0.042	31.728	0.005	0.005	0.000	0.000	0.000	0.000
215	A	234	VAL	0	0.037	0.020	27.871	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	235	ALA	0	-0.012	0.016	27.576	0.000	0.000	0.000	0.000	0.000	0.000
217	A	236	ARG	1	0.956	0.961	24.964	0.059	0.059	0.000	0.000	0.000	0.000
218	A	237	GLY	0	0.029	0.045	28.362	0.006	0.006	0.000	0.000	0.000	0.000
219	A	252	GLY	0	0.027	-0.002	49.020	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	253	THR	0	-0.052	-0.032	48.533	0.001	0.001	0.000	0.000	0.000	0.000
221	A	254	ILE	0	-0.030	0.000	43.210	0.001	0.001	0.000	0.000	0.000	0.000
222	A	255	ALA	0	0.032	0.032	46.565	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	256	GLY	0	-0.003	-0.023	43.424	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	257	ALA	0	-0.031	-0.013	38.550	0.002	0.002	0.000	0.000	0.000	0.000
225	A	258	GLY	0	0.043	0.018	36.400	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	259	LEU	0	-0.074	-0.034	33.170	0.002	0.002	0.000	0.000	0.000	0.000
227	A	260	ASP	-1	-0.717	-0.873	26.675	-0.087	-0.087	0.000	0.000	0.000	0.000
228	A	261	VAL	0	-0.029	0.001	26.134	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	262	PHE	0	-0.042	-0.035	28.573	0.008	0.008	0.000	0.000	0.000	0.000
230	A	263	VAL	0	-0.028	-0.027	29.106	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	264	ASN	0	-0.041	-0.024	28.453	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	265	GLU	-1	-0.784	-0.869	24.896	-0.113	-0.113	0.000	0.000	0.000	0.000
233	A	266	PRO	0	-0.010	-0.017	24.286	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	267	ALA	0	-0.016	0.002	27.043	0.005	0.005	0.000	0.000	0.000	0.000
235	A	268	ILE	0	0.028	0.007	29.250	0.007	0.007	0.000	0.000	0.000	0.000
236	A	269	ARG	1	0.895	0.924	32.291	0.064	0.064	0.000	0.000	0.000	0.000
237	A	270	SER	0	-0.007	0.010	35.546	0.002	0.002	0.000	0.000	0.000	0.000
238	A	271	GLU	-1	-0.829	-0.905	37.175	-0.057	-0.057	0.000	0.000	0.000	0.000
239	A	272	PHE	0	0.023	-0.010	35.697	0.003	0.003	0.000	0.000	0.000	0.000
240	A	273	HIS	0	-0.037	-0.013	36.596	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	274	THR	0	-0.054	-0.025	38.657	0.000	0.000	0.000	0.000	0.000	0.000
242	A	275	THR	0	-0.038	-0.005	40.745	0.004	0.004	0.000	0.000	0.000	0.000
243	A	276	PRO	0	0.041	0.026	42.610	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	277	ASN	0	-0.017	-0.004	43.429	0.000	0.000	0.000	0.000	0.000	0.000
245	A	278	THR	0	0.019	-0.001	38.028	0.001	0.001	0.000	0.000	0.000	0.000
246	A	279	VAL	0	-0.033	-0.010	34.867	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	280	LEU	0	-0.014	-0.008	32.935	0.000	0.000	0.000	0.000	0.000	0.000
248	A	281	MET	0	0.000	0.005	28.373	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	282	PRO	0	-0.010	-0.013	25.439	0.001	0.001	0.000	0.000	0.000	0.000
250	A	283	HIS	0	-0.020	0.019	23.163	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	284	GLN	0	-0.061	-0.061	22.664	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	285	GLY	0	0.016	0.009	24.320	0.004	0.004	0.000	0.000	0.000	0.000
253	A	286	SER	0	-0.023	-0.018	20.038	0.002	0.002	0.000	0.000	0.000	0.000
254	A	287	ALA	0	-0.061	-0.027	19.918	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	288	THR	0	0.026	0.007	21.042	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	289	VAL	0	0.007	-0.009	18.261	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	290	GLU	-1	-0.850	-0.936	17.945	-0.050	-0.050	0.000	0.000	0.000	0.000
258	A	291	THR	0	0.007	-0.025	18.342	0.015	0.015	0.000	0.000	0.000	0.000
259	A	292	ARG	1	0.897	0.937	14.866	0.138	0.138	0.000	0.000	0.000	0.000
260	A	293	MET	0	-0.002	0.003	12.984	0.004	0.004	0.000	0.000	0.000	0.000
261	A	294	ALA	0	-0.013	-0.005	13.938	0.027	0.027	0.000	0.000	0.000	0.000
262	A	295	MET	0	-0.052	-0.015	13.473	0.027	0.027	0.000	0.000	0.000	0.000
263	A	296	GLY	0	0.070	0.028	10.113	0.024	0.024	0.000	0.000	0.000	0.000
264	A	297	LYS	1	0.926	0.950	9.398	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	298	LEU	0	0.024	0.032	10.935	0.064	0.064	0.000	0.000	0.000	0.000
266	A	299	VAL	0	-0.006	0.009	5.846	0.069	0.069	0.000	0.000	0.000	0.000
267	A	300	LEU	0	-0.014	-0.015	5.045	0.158	0.158	0.000	0.000	0.000	0.000
268	A	301	ALA	0	0.002	0.010	7.244	0.159	0.159	0.000	0.000	0.000	0.000
269	A	302	ASN	0	-0.029	-0.045	8.853	0.069	0.069	0.000	0.000	0.000	0.000
270	A	303	LEU	0	-0.013	-0.010	2.529	-0.667	-0.209	1.289	-0.244	-1.503	0.000
271	A	304	ALA	0	0.004	0.002	5.899	0.202	0.202	0.000	0.000	0.000	0.000
272	A	305	ALA	0	0.038	0.024	8.037	0.025	0.025	0.000	0.000	0.000	0.000
273	A	306	HIS	0	0.032	0.016	6.356	-0.208	-0.208	0.000	0.000	0.000	0.000
274	A	307	PHE	0	-0.086	-0.062	3.010	-0.445	0.238	0.066	-0.177	-0.573	0.000
275	A	308	ALA	0	-0.008	0.012	8.391	-0.041	-0.041	0.000	0.000	0.000	0.000
276	A	309	GLY	0	-0.033	-0.004	11.546	-0.086	-0.086	0.000	0.000	0.000	0.000
277	A	310	GLU	-1	-0.958	-0.964	13.223	0.363	0.363	0.000	0.000	0.000	0.000
278	A	311	LYS	1	0.814	0.880	13.214	-0.353	-0.353	0.000	0.000	0.000	0.000
279	A	312	ALA	0	0.020	0.022	10.774	-0.032	-0.032	0.000	0.000	0.000	0.000
280	A	313	PRO	0	0.070	0.032	12.604	-0.055	-0.055	0.000	0.000	0.000	0.000
281	A	314	ASN	0	-0.027	0.001	13.235	-0.036	-0.036	0.000	0.000	0.000	0.000
282	A	315	THR	0	-0.007	-0.029	13.940	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	316	VAL	0	-0.061	-0.022	14.805	-0.016	-0.016	0.000	0.000	0.000	0.000

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