FMO DATABASE

FMODB ID: R5R78

Calculation Name: 4ILL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ILL

Chain ID: A

ChEMBL ID:

UniProt ID: Q97WV8

Base Structure: X-ray

Registration Date: 2023-06-20

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	284
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4059496.495567
FMO2-HF: Nuclear repulsion	3949184.379853
FMO2-HF: Total energy	-110312.115714
FMO2-MP2: Total energy	-110640.552505

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:1:MET)

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

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.
-13.768	-8.598	3.328	-2.914	-5.584	-0.009

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.016

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	3	LEU	0	0.053	0.018	3.838	-1.732	0.008	-0.018	-0.793	-0.929	0.004
4	A	4	ILE	0	-0.045	-0.012	6.538	0.507	0.507	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.034	0.026	10.093	-0.169	-0.169	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.848	0.892	12.902	0.124	0.124	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.023	0.021	16.057	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.014	0.002	19.121	0.045	0.045	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.024	0.004	21.966	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.023	-0.031	25.500	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.037	-0.022	28.819	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.010	-0.002	31.307	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.019	0.019	34.950	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.007	-0.016	37.165	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.013	-0.016	39.946	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.825	-0.917	41.548	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.010	-0.003	38.307	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.042	0.022	41.101	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.025	-0.004	35.156	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.006	0.017	33.973	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.030	0.023	35.157	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.026	-0.049	30.366	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.064	0.005	31.329	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.009	-0.001	26.719	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.810	0.902	28.122	-0.111	-0.111	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.026	0.024	29.936	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.077	0.036	25.175	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.908	0.969	24.531	-0.182	-0.182	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.001	0.004	26.643	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.021	0.031	27.603	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.049	0.044	21.574	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.062	-0.043	24.906	0.018	0.018	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.111	-0.079	26.781	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.003	-0.005	25.557	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.844	0.924	26.628	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.017	-0.002	23.414	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.044	-0.019	18.274	0.029	0.029	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.071	0.043	21.211	0.040	0.040	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.073	-0.052	17.615	0.038	0.038	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.016	-0.003	15.644	0.041	0.041	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.876	0.943	18.939	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.850	-0.913	18.378	0.211	0.211	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.033	0.018	14.746	0.031	0.031	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.015	-0.005	18.652	0.030	0.030	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.084	-0.074	21.957	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.057	-0.039	19.752	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.955	0.972	21.889	-0.243	-0.243	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.852	-0.876	18.948	0.518	0.518	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.861	0.923	20.340	-0.576	-0.576	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.079	-0.055	17.494	0.039	0.039	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.861	0.936	16.282	-0.259	-0.259	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.027	0.030	12.144	-0.096	-0.096	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.024	-0.003	14.539	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.073	-0.025	17.214	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.013	0.010	19.728	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.026	-0.011	22.644	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.016	-0.020	25.064	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.062	0.028	28.331	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.035	-0.020	30.226	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.042	0.025	31.325	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.018	0.007	34.503	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.028	0.016	31.342	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.931	0.968	31.423	-0.048	-0.048	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.838	0.892	25.067	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.021	0.016	31.527	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.015	0.002	34.046	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.042	0.017	32.953	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.040	-0.092	36.800	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.041	-0.045	38.771	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.023	0.029	41.019	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.039	0.024	42.502	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.044	0.028	44.978	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.843	0.908	41.616	-0.054	-0.054	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.044	0.029	41.812	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.070	-0.033	38.163	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.034	0.026	41.523	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LYS	1	1.000	0.987	41.124	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.002	0.015	40.697	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.090	-0.044	38.336	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	ARG	1	1.004	0.995	33.414	0.035	0.035	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.032	-0.009	32.472	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.065	0.041	28.127	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.044	-0.036	26.164	0.019	0.019	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.023	0.012	20.514	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.003	0.006	18.926	0.033	0.033	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.012	0.012	15.587	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.009	-0.018	13.602	0.073	0.073	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.027	-0.027	8.548	0.069	0.069	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.006	-0.006	10.287	0.168	0.168	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.021	0.011	8.164	-0.338	-0.338	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.009	0.010	9.508	-0.180	-0.180	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.005	0.001	11.771	-0.123	-0.123	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.062	0.022	12.607	0.057	0.057	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.004	-0.010	12.005	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.021	0.004	14.613	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.764	-0.861	17.921	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.046	-0.014	15.261	0.036	0.036	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.022	-0.012	18.585	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.799	-0.891	21.365	-0.112	-0.112	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.910	-0.977	23.970	-0.113	-0.113	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.008	0.013	27.078	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.014	0.000	30.852	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.040	0.007	28.349	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.854	-0.917	33.990	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.051	-0.051	32.964	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.017	0.000	35.720	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.008	-0.018	33.151	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.052	0.038	37.959	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.897	0.957	37.297	0.015	0.015	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.030	-0.020	33.515	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.030	0.008	32.531	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.056	-0.023	27.174	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	MET	0	0.043	0.022	28.589	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.010	0.010	21.806	0.016	0.016	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.993	-0.979	24.464	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.012	-0.025	20.512	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.035	0.014	15.731	0.019	0.019	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.807	-0.851	13.761	-0.115	-0.115	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.017	-0.004	8.841	0.048	0.048	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.008	0.011	8.935	-0.068	-0.068	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.781	-0.894	2.859	-6.902	-4.245	0.399	-1.284	-1.772	-0.012
122	A	122	VAL	0	0.003	-0.019	3.776	0.348	0.598	0.002	-0.038	-0.213	0.000
123	A	123	GLU	-1	-0.825	-0.903	2.469	-0.843	-0.607	2.943	-0.748	-2.432	-0.001
124	A	124	LYS	1	0.887	0.943	3.542	1.870	2.157	0.002	-0.051	-0.238	0.000
125	A	125	LEU	0	-0.026	-0.006	8.037	-0.100	-0.100	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.771	0.869	4.977	-2.493	-2.493	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.827	-0.919	8.094	-0.227	-0.227	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.850	-0.906	11.670	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.054	-0.026	13.684	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.732	-0.840	15.142	0.213	0.213	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.825	0.913	16.968	0.044	0.044	0.000	0.000	0.000	0.000
132	A	132	HIS	1	0.803	0.896	18.483	-0.136	-0.136	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.032	-0.005	18.706	0.041	0.041	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.049	-0.019	21.418	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.847	-0.909	24.041	0.081	0.081	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.040	-0.023	25.694	0.028	0.028	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.013	0.001	22.045	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.805	0.887	25.377	-0.108	-0.108	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.008	0.006	23.069	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.877	0.918	25.507	-0.116	-0.116	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.021	-0.009	25.502	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.014	-0.002	25.908	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.040	-0.025	26.650	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.036	0.004	28.579	0.012	0.012	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.016	0.007	25.658	0.017	0.017	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.009	0.003	27.345	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.059	0.032	24.815	0.029	0.029	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.011	-0.011	27.509	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.115	0.041	28.426	0.023	0.023	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.815	0.903	30.360	-0.236	-0.236	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.028	-0.002	23.934	0.011	0.011	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.020	-0.008	25.796	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.042	-0.011	28.428	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.057	0.021	29.226	0.025	0.025	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.050	0.018	26.673	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.023	0.030	29.339	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.003	-0.004	32.392	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.057	-0.039	30.274	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.916	-0.961	32.387	0.243	0.243	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.964	0.990	34.962	-0.189	-0.189	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.033	0.009	35.817	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.987	1.001	31.047	-0.276	-0.276	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.971	0.968	35.610	-0.157	-0.157	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.015	0.034	37.430	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	165	HIS	0	0.011	0.004	34.885	0.025	0.025	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.022	0.012	34.488	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.009	0.017	34.356	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.053	-0.055	29.295	0.024	0.024	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.026	0.016	31.319	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.027	-0.021	32.120	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.010	0.005	34.108	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.026	0.004	28.690	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.082	0.041	29.772	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.093	0.031	25.549	0.018	0.018	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.040	0.015	25.167	0.030	0.030	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.048	-0.018	24.599	0.037	0.037	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.000	0.002	22.762	0.034	0.034	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.057	0.017	20.531	0.044	0.044	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.036	0.023	19.643	0.079	0.079	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.021	-0.003	20.042	0.042	0.042	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.023	0.020	17.172	0.052	0.052	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.009	0.002	15.174	0.066	0.066	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.044	-0.030	15.370	0.151	0.151	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.013	-0.010	14.250	0.082	0.082	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.002	0.004	9.343	0.253	0.253	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.072	-0.036	10.691	0.342	0.342	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.035	-0.026	11.696	0.224	0.224	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.002	0.010	7.977	0.017	0.017	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.019	-0.005	6.136	0.199	0.199	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.012	0.020	7.839	0.360	0.360	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.856	0.931	10.312	-1.457	-1.457	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.978	0.981	12.481	-1.166	-1.166	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.864	-0.932	16.013	0.794	0.794	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.007	-0.011	15.918	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.815	-0.918	19.318	0.597	0.597	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.029	0.006	22.707	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.952	0.976	16.478	-0.906	-0.906	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.036	0.016	20.186	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.005	-0.001	21.416	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.986	0.983	24.387	-0.419	-0.419	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.009	0.000	19.371	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.024	0.022	23.165	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.017	-0.007	25.125	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.037	0.014	25.352	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.012	-0.004	23.975	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.119	-0.061	26.441	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.019	0.034	29.607	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.011	0.004	27.341	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.106	-0.059	27.520	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.994	0.993	29.483	-0.147	-0.147	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.015	-0.028	31.217	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.048	-0.014	31.619	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.042	0.016	33.289	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.062	-0.043	33.239	0.014	0.014	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.880	-0.918	34.215	0.089	0.089	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.029	-0.007	31.390	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.045	0.021	35.339	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.007	-0.009	35.655	0.008	0.008	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.004	0.011	34.208	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.006	-0.009	36.344	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.002	0.025	32.462	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.006	0.022	35.694	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.044	-0.047	31.403	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.057	0.031	34.472	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.954	-0.868	36.362	0.086	0.086	0.000	0.000	0.000	0.000
226	A	226	DAS	0	-0.730	-0.678	34.212	0.027	0.027	0.000	0.000	0.000	0.000
227	A	227	SER	-1	0.193	-0.256	38.071	0.119	0.119	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.760	0.958	39.066	-0.080	-0.080	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.054	0.029	42.718	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.056	-0.025	40.599	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.015	0.000	39.795	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.817	0.907	34.123	-0.135	-0.135	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.990	0.988	37.357	-0.106	-0.106	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.031	-0.006	34.158	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.966	0.982	35.560	-0.132	-0.132	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.026	0.015	32.349	0.014	0.014	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.027	-0.004	30.318	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.029	-0.010	31.072	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.105	0.065	31.760	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.031	-0.031	29.929	0.012	0.012	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.011	0.004	28.102	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.747	-0.849	28.585	0.123	0.123	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.032	-0.017	23.829	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.754	-0.863	26.610	0.197	0.197	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.062	-0.046	23.150	0.009	0.009	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.033	0.020	25.722	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.796	-0.891	23.268	0.311	0.311	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.725	-0.828	19.842	0.276	0.276	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.896	0.918	17.925	-0.260	-0.260	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.023	-0.027	18.628	0.082	0.082	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.809	0.903	20.382	-0.159	-0.159	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.781	0.839	14.191	-0.283	-0.283	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.881	0.934	15.506	-0.661	-0.661	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.020	-0.009	16.168	0.072	0.072	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.013	0.008	17.604	0.015	0.015	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.040	0.024	10.898	0.198	0.198	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.005	-0.002	13.006	-0.041	-0.041	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.011	0.000	14.819	-0.024	-0.024	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.027	0.024	13.804	-0.055	-0.055	0.000	0.000	0.000	0.000
260	A	260	THR	0	0.029	0.030	11.186	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.036	-0.039	13.138	-0.046	-0.046	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.129	-0.055	16.026	-0.078	-0.078	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.052	-0.030	13.991	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.001	-0.013	11.983	-0.023	-0.023	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.023	0.035	16.355	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.061	-0.049	18.712	0.068	0.068	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.036	0.010	21.229	-0.041	-0.041	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.880	0.942	22.388	-0.244	-0.244	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.013	-0.017	24.439	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.920	0.965	18.268	-0.505	-0.505	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.024	0.026	21.514	-0.021	-0.021	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.069	-0.039	22.397	-0.025	-0.025	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.085	0.078	24.344	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.070	-0.029	25.562	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.050	0.013	24.003	0.024	0.024	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.753	-0.815	22.732	0.142	0.142	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.016	-0.021	20.009	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.862	0.918	22.239	-0.120	-0.120	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.004	0.001	18.774	0.013	0.013	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.806	-0.884	22.393	0.081	0.081	0.000	0.000	0.000	0.000
281	A	281	PHE	0	0.034	0.002	19.524	0.027	0.027	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.838	0.912	25.543	-0.110	-0.110	0.000	0.000	0.000	0.000
283	A	283	LYS	1	1.032	1.027	27.320	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	284	ILE	0	0.029	0.020	29.464	-0.006	-0.006	0.000	0.000	0.000	0.000

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