FMO DATABASE

FMODB ID: 6Y9YZ

Calculation Name: 3Q48-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q48

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWU3

Base Structure: X-ray

Registration Date: 2023-09-24

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2100077.288072
FMO2-HF: Nuclear repulsion	2022831.295261
FMO2-HF: Total energy	-77245.992812
FMO2-MP2: Total energy	-77475.538071

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:31:ILE)

Summations of interaction energy for fragment #1(A:31:ILE)

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.
-8.914	-1.419	5.649	-4.641	-8.503	-0.02

Interaction energy analysis for fragmet #1(A:31:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / 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	33	GLN	0	0.044	0.017	3.890	-0.473	1.043	-0.012	-0.832	-0.673	0.003
4	A	34	GLY	0	-0.045	-0.002	6.964	0.029	0.029	0.000	0.000	0.000	0.000
5	A	35	THR	0	0.047	0.003	7.268	-0.104	-0.104	0.000	0.000	0.000	0.000
6	A	36	ARG	1	0.852	0.940	9.440	0.025	0.025	0.000	0.000	0.000	0.000
7	A	37	VAL	0	0.047	0.025	10.560	0.056	0.056	0.000	0.000	0.000	0.000
8	A	38	VAL	0	0.007	0.011	13.223	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	39	PHE	0	-0.017	-0.014	16.813	0.019	0.019	0.000	0.000	0.000	0.000
10	A	40	PRO	0	0.031	0.024	18.705	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	41	ALA	0	-0.004	-0.012	22.240	0.002	0.002	0.000	0.000	0.000	0.000
12	A	42	SER	0	-0.068	-0.030	24.908	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	43	GLU	-1	-0.931	-0.950	20.976	0.067	0.067	0.000	0.000	0.000	0.000
14	A	44	ARG	1	0.964	0.966	22.940	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	45	GLU	-1	-0.878	-0.940	17.833	0.046	0.046	0.000	0.000	0.000	0.000
16	A	46	VAL	0	0.015	0.023	14.344	0.014	0.014	0.000	0.000	0.000	0.000
17	A	47	THR	0	-0.043	-0.023	12.706	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	48	LEU	0	0.042	0.021	6.621	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	49	ARG	1	0.946	0.978	7.335	-0.713	-0.713	0.000	0.000	0.000	0.000
20	A	50	VAL	0	0.019	0.004	2.252	-0.571	-0.600	1.928	-0.443	-1.456	0.005
21	A	51	SER	0	0.009	-0.002	2.880	-2.109	-0.839	0.292	-0.441	-1.121	-0.001
22	A	52	ASN	0	-0.054	-0.040	2.403	-2.900	-0.400	3.164	-2.526	-3.138	-0.028
23	A	53	THR	0	0.010	-0.016	4.060	0.197	0.407	0.000	-0.029	-0.180	0.000
24	A	54	SER	0	-0.002	0.010	5.671	-0.133	-0.133	0.000	0.000	0.000	0.000
25	A	55	GLY	0	0.058	0.019	8.312	0.140	0.140	0.000	0.000	0.000	0.000
26	A	56	THR	0	-0.009	-0.001	9.763	0.020	0.020	0.000	0.000	0.000	0.000
27	A	57	PRO	0	-0.035	-0.005	8.878	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	58	VAL	0	0.019	0.020	4.147	-0.138	-0.049	-0.001	-0.007	-0.081	0.000
29	A	59	LEU	0	-0.016	-0.016	7.487	0.141	0.141	0.000	0.000	0.000	0.000
30	A	60	ALA	0	-0.010	-0.011	3.896	-0.330	-0.191	0.001	-0.027	-0.112	0.000
31	A	61	GLN	0	0.006	0.013	5.635	0.137	0.137	0.000	0.000	0.000	0.000
32	A	62	ALA	0	-0.009	-0.007	7.255	-0.126	-0.126	0.000	0.000	0.000	0.000
33	A	63	TRP	0	0.024	0.002	8.724	0.029	0.029	0.000	0.000	0.000	0.000
34	A	64	ILE	0	0.013	0.000	11.675	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	65	ASP	-1	-0.720	-0.818	14.210	-0.285	-0.285	0.000	0.000	0.000	0.000
36	A	66	ASP	-1	-0.822	-0.938	16.641	-0.152	-0.152	0.000	0.000	0.000	0.000
37	A	67	GLY	0	-0.063	-0.037	18.091	0.012	0.012	0.000	0.000	0.000	0.000
38	A	68	ARG	1	0.944	0.986	19.016	0.123	0.123	0.000	0.000	0.000	0.000
39	A	69	GLN	0	-0.047	-0.039	14.799	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	70	ASP	-1	-0.952	-0.987	17.892	-0.201	-0.201	0.000	0.000	0.000	0.000
41	A	71	VAL	0	0.016	0.019	20.095	0.016	0.016	0.000	0.000	0.000	0.000
42	A	72	PRO	0	0.018	0.010	19.710	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	73	PRO	0	0.014	0.005	16.027	0.012	0.012	0.000	0.000	0.000	0.000
44	A	74	GLU	-1	-0.923	-0.967	18.895	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	75	GLU	-1	-0.973	-0.989	21.075	-0.115	-0.115	0.000	0.000	0.000	0.000
46	A	76	LEU	0	-0.101	-0.045	19.492	0.006	0.006	0.000	0.000	0.000	0.000
47	A	77	GLN	0	-0.056	-0.013	23.018	0.015	0.015	0.000	0.000	0.000	0.000
48	A	78	VAL	0	0.031	0.025	17.992	0.008	0.008	0.000	0.000	0.000	0.000
49	A	79	PRO	0	-0.021	0.003	21.124	0.003	0.003	0.000	0.000	0.000	0.000
50	A	80	PHE	0	-0.031	-0.035	16.956	0.012	0.012	0.000	0.000	0.000	0.000
51	A	81	SER	0	0.025	0.030	16.805	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	82	VAL	0	0.000	-0.019	10.114	0.008	0.008	0.000	0.000	0.000	0.000
53	A	83	THR	0	-0.046	0.024	13.407	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	84	PRO	0	0.031	-0.014	10.715	0.026	0.026	0.000	0.000	0.000	0.000
55	A	85	ALA	0	0.066	0.024	10.548	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	86	VAL	0	0.020	0.000	9.576	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	87	THR	0	-0.043	-0.025	6.724	0.062	0.062	0.000	0.000	0.000	0.000
58	A	88	ARG	1	0.959	0.994	7.691	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	89	VAL	0	-0.047	-0.016	4.258	-0.018	0.103	-0.001	-0.013	-0.107	0.000
60	A	90	GLU	-1	-0.811	-0.915	7.316	0.026	0.026	0.000	0.000	0.000	0.000
61	A	91	PRO	0	-0.017	-0.014	8.154	0.077	0.077	0.000	0.000	0.000	0.000
62	A	92	ASN	0	-0.024	0.005	9.035	0.100	0.100	0.000	0.000	0.000	0.000
63	A	93	GLY	0	0.056	0.037	8.174	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	94	GLY	0	-0.018	-0.020	6.028	0.413	0.413	0.000	0.000	0.000	0.000
65	A	95	ALA	0	-0.029	0.008	5.899	-0.203	-0.203	0.000	0.000	0.000	0.000
66	A	96	VAL	0	-0.019	-0.021	7.154	0.119	0.119	0.000	0.000	0.000	0.000
67	A	97	LEU	0	-0.019	-0.002	6.212	-0.067	-0.067	0.000	0.000	0.000	0.000
68	A	98	ARG	1	0.864	0.904	9.774	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	99	ILE	0	0.015	0.006	11.129	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	100	ALA	0	0.037	0.026	14.795	0.019	0.019	0.000	0.000	0.000	0.000
71	A	101	TYR	0	-0.012	-0.002	18.565	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	102	LEU	0	0.003	-0.004	21.297	0.010	0.010	0.000	0.000	0.000	0.000
73	A	103	LYS	1	0.928	0.953	24.148	0.014	0.014	0.000	0.000	0.000	0.000
74	A	104	ALA	0	0.032	0.027	25.874	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	105	PRO	0	-0.041	-0.038	27.673	0.002	0.002	0.000	0.000	0.000	0.000
76	A	106	LEU	0	0.033	0.031	23.410	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	107	PRO	0	-0.016	0.001	26.799	0.007	0.007	0.000	0.000	0.000	0.000
78	A	108	THR	0	0.009	0.004	28.234	0.000	0.000	0.000	0.000	0.000	0.000
79	A	109	ASP	-1	-0.810	-0.891	30.781	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	110	ARG	1	0.848	0.895	27.619	0.043	0.043	0.000	0.000	0.000	0.000
81	A	111	GLU	-1	-0.793	-0.868	22.351	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	112	SER	0	-0.026	-0.020	22.770	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	113	LEU	0	-0.040	-0.012	16.973	0.001	0.001	0.000	0.000	0.000	0.000
84	A	114	PHE	0	0.029	0.020	16.675	0.003	0.003	0.000	0.000	0.000	0.000
85	A	115	TRP	0	-0.005	-0.010	12.635	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	116	LEU	0	0.027	0.020	8.155	0.020	0.020	0.000	0.000	0.000	0.000
87	A	117	ASN	0	-0.045	-0.012	8.757	-0.142	-0.142	0.000	0.000	0.000	0.000
88	A	118	ILE	0	0.019	0.000	2.807	-0.624	0.049	0.252	-0.140	-0.785	0.000
89	A	119	LEU	0	-0.026	-0.009	5.530	-0.254	-0.254	0.000	0.000	0.000	0.000
90	A	120	GLU	-1	-0.858	-0.940	3.789	-2.394	-2.035	0.000	-0.034	-0.325	0.000
91	A	121	VAL	0	0.003	-0.005	5.719	0.114	0.114	0.000	0.000	0.000	0.000
92	A	122	PRO	0	-0.028	-0.008	7.348	0.146	0.146	0.000	0.000	0.000	0.000
93	A	123	PRO	0	-0.038	-0.032	9.097	0.063	0.063	0.000	0.000	0.000	0.000
94	A	124	ARG	1	0.975	1.013	12.773	0.418	0.418	0.000	0.000	0.000	0.000
95	A	134	PHE	0	-0.029	-0.040	12.985	0.010	0.010	0.000	0.000	0.000	0.000
96	A	135	SER	0	0.003	0.006	9.302	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	136	PHE	0	0.028	0.032	4.974	0.140	0.140	0.000	0.000	0.000	0.000
98	A	137	ARG	1	0.920	0.951	5.871	0.353	0.353	0.000	0.000	0.000	0.000
99	A	138	SER	0	0.001	-0.005	2.955	-0.198	0.226	0.026	-0.111	-0.340	0.001
100	A	139	ARG	1	0.767	0.866	5.872	0.542	0.542	0.000	0.000	0.000	0.000
101	A	140	PHE	0	-0.016	-0.008	3.860	-0.127	0.096	0.000	-0.038	-0.185	0.000
102	A	141	LYS	1	0.900	0.969	9.844	0.263	0.263	0.000	0.000	0.000	0.000
103	A	142	LEU	0	0.020	0.007	13.059	0.010	0.010	0.000	0.000	0.000	0.000
104	A	143	PHE	0	0.015	-0.001	14.924	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	144	PHE	0	0.043	0.030	18.383	0.018	0.018	0.000	0.000	0.000	0.000
106	A	145	ARG	1	0.763	0.801	20.814	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	146	PRO	0	0.036	0.029	23.459	0.010	0.010	0.000	0.000	0.000	0.000
108	A	147	SER	0	0.065	0.014	26.988	0.003	0.003	0.000	0.000	0.000	0.000
109	A	148	GLN	0	-0.093	-0.046	28.498	0.007	0.007	0.000	0.000	0.000	0.000
110	A	149	LEU	0	-0.042	-0.004	26.805	0.000	0.000	0.000	0.000	0.000	0.000
111	A	150	LYS	1	0.956	0.962	27.252	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	151	SER	0	-0.009	-0.009	29.053	0.005	0.005	0.000	0.000	0.000	0.000
113	A	152	VAL	0	0.045	0.031	22.902	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	153	ASP	-1	-0.869	-0.932	24.021	0.049	0.049	0.000	0.000	0.000	0.000
115	A	154	SER	0	-0.107	-0.060	26.334	0.000	0.000	0.000	0.000	0.000	0.000
116	A	155	ALA	0	-0.025	-0.004	26.327	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	156	ALA	0	0.068	0.033	25.253	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	157	GLY	0	0.007	0.035	27.238	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	158	LYS	1	0.916	0.946	30.634	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	159	LEU	0	-0.031	0.014	26.789	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	160	GLN	0	-0.010	-0.002	31.407	0.002	0.002	0.000	0.000	0.000	0.000
122	A	161	TRP	0	0.057	0.011	27.265	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	162	LYS	1	0.939	0.987	34.415	0.040	0.040	0.000	0.000	0.000	0.000
124	A	163	PHE	0	0.056	0.034	35.499	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	164	LEU	0	-0.069	-0.045	35.258	0.001	0.001	0.000	0.000	0.000	0.000
126	A	165	GLU	-1	-0.858	-0.893	37.433	-0.043	-0.043	0.000	0.000	0.000	0.000
127	A	174	DVA	0	0.045	0.014	33.026	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	175	VAL	0	0.019	0.012	31.178	0.005	0.005	0.000	0.000	0.000	0.000
129	A	176	GLN	0	-0.050	-0.046	31.727	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	177	VAL	0	-0.037	0.000	27.656	0.005	0.005	0.000	0.000	0.000	0.000
131	A	178	ASN	0	0.003	-0.014	30.979	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	179	ASN	0	0.034	0.030	26.651	0.013	0.013	0.000	0.000	0.000	0.000
133	A	180	PRO	0	-0.014	0.012	30.311	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	181	THR	0	-0.065	-0.065	28.593	0.005	0.005	0.000	0.000	0.000	0.000
135	A	182	PRO	0	0.054	0.010	28.890	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	183	TYR	0	0.036	0.022	24.436	0.000	0.000	0.000	0.000	0.000	0.000
137	A	184	TYR	0	0.042	0.017	21.000	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	185	VAL	0	-0.011	0.009	22.398	0.011	0.011	0.000	0.000	0.000	0.000
139	A	186	SER	0	-0.040	-0.039	17.617	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	187	PHE	0	0.054	0.016	19.747	0.015	0.015	0.000	0.000	0.000	0.000
141	A	188	ALA	0	-0.045	-0.036	17.599	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	189	SER	0	-0.015	-0.013	18.743	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	190	VAL	0	0.016	0.017	22.021	0.009	0.009	0.000	0.000	0.000	0.000
144	A	191	GLU	-1	-0.932	-0.966	25.536	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	192	LEU	0	0.006	0.015	28.442	0.004	0.004	0.000	0.000	0.000	0.000
146	A	193	ILE	0	0.017	0.004	30.430	0.000	0.000	0.000	0.000	0.000	0.000
147	A	194	VAL	0	0.033	0.002	34.118	0.001	0.001	0.000	0.000	0.000	0.000
148	A	195	ASP	-1	-0.919	-0.954	37.772	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	196	GLY	0	-0.015	-0.011	35.281	0.001	0.001	0.000	0.000	0.000	0.000
150	A	197	ARG	1	0.901	0.968	34.208	0.017	0.017	0.000	0.000	0.000	0.000
151	A	198	VAL	0	0.037	0.018	28.350	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	199	MET	0	-0.027	-0.018	30.900	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	200	SER	0	-0.001	0.003	24.934	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	201	VAL	0	0.045	0.011	27.005	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	202	GLY	0	0.035	0.039	22.960	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	203	LYS	1	0.940	0.969	14.819	0.225	0.225	0.000	0.000	0.000	0.000
157	A	204	GLY	0	-0.039	-0.029	19.555	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	205	MET	0	-0.055	-0.012	18.335	0.003	0.003	0.000	0.000	0.000	0.000
159	A	206	VAL	0	0.011	0.025	21.163	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	207	ALA	0	0.034	0.013	24.043	0.002	0.002	0.000	0.000	0.000	0.000
161	A	208	PRO	0	0.014	0.006	24.643	0.005	0.005	0.000	0.000	0.000	0.000
162	A	209	PHE	0	-0.044	-0.021	27.735	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	210	SER	0	-0.018	0.001	28.204	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	211	THR	0	0.045	0.022	30.315	0.005	0.005	0.000	0.000	0.000	0.000
165	A	212	LYS	1	0.837	0.933	23.055	0.106	0.106	0.000	0.000	0.000	0.000
166	A	213	GLU	-1	-0.815	-0.901	28.467	-0.057	-0.057	0.000	0.000	0.000	0.000
167	A	214	PHE	0	-0.071	-0.046	24.297	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	215	ASP	-1	-0.900	-0.954	28.836	-0.077	-0.077	0.000	0.000	0.000	0.000
169	A	216	TRP	0	0.031	0.021	29.739	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	217	GLN	0	0.003	-0.017	32.141	0.000	0.000	0.000	0.000	0.000	0.000
171	A	218	GLY	0	0.009	0.001	34.128	0.003	0.003	0.000	0.000	0.000	0.000
172	A	219	ASN	0	-0.049	-0.038	35.619	0.002	0.002	0.000	0.000	0.000	0.000
173	A	220	PRO	0	-0.038	0.003	35.585	0.003	0.003	0.000	0.000	0.000	0.000
174	A	221	LYS	1	0.884	0.913	38.646	0.041	0.041	0.000	0.000	0.000	0.000
175	A	222	ASN	0	-0.057	-0.018	41.754	0.001	0.001	0.000	0.000	0.000	0.000
176	A	223	MET	0	0.026	0.027	39.375	0.003	0.003	0.000	0.000	0.000	0.000
177	A	224	GLU	-1	-0.893	-0.973	38.543	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	225	ALA	0	-0.018	0.013	41.641	0.000	0.000	0.000	0.000	0.000	0.000
179	A	226	ALA	0	-0.065	-0.025	36.247	0.002	0.002	0.000	0.000	0.000	0.000
180	A	227	SER	0	0.036	0.029	34.291	0.002	0.002	0.000	0.000	0.000	0.000
181	A	228	VAL	0	-0.044	-0.040	29.786	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	229	ARG	1	0.875	0.921	27.296	0.000	0.000	0.000	0.000	0.000	0.000
183	A	230	TYR	0	-0.054	-0.077	25.490	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	231	GLU	-1	-0.856	-0.919	20.749	0.020	0.020	0.000	0.000	0.000	0.000
185	A	232	VAL	0	-0.026	-0.030	20.988	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	233	ILE	0	-0.060	-0.031	14.772	0.007	0.007	0.000	0.000	0.000	0.000
187	A	234	ASN	0	0.034	0.031	17.559	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	235	ASP	-1	-0.714	-0.850	16.961	0.011	0.011	0.000	0.000	0.000	0.000
189	A	236	TYR	0	-0.028	-0.018	14.943	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	237	GLY	0	-0.056	-0.017	12.868	0.046	0.046	0.000	0.000	0.000	0.000
191	A	238	GLY	0	-0.001	0.007	13.879	0.007	0.007	0.000	0.000	0.000	0.000
192	A	239	ARG	1	0.860	0.916	16.435	-0.073	-0.073	0.000	0.000	0.000	0.000
193	A	240	ASN	0	-0.001	0.001	19.245	0.014	0.014	0.000	0.000	0.000	0.000
194	A	241	THR	0	0.011	0.004	23.001	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	242	HIS	0	0.002	0.006	25.590	0.005	0.005	0.000	0.000	0.000	0.000
196	A	243	ASP	-1	-0.728	-0.832	28.967	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	244	ARG	1	0.794	0.891	31.959	0.001	0.001	0.000	0.000	0.000	0.000
198	A	245	ALA	0	0.087	0.055	34.506	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	246	LEU	0	-0.059	-0.019	34.256	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	247	GLY	0	0.016	0.002	37.592	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:ILE)