FMO DATABASE

FMODB ID: 17QRZ

Calculation Name: 1I60-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I60

Chain ID: A

ChEMBL ID:

UniProt ID: P42419

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4130146.499972
FMO2-HF: Nuclear repulsion	4018826.83193
FMO2-HF: Total energy	-111319.668042
FMO2-MP2: Total energy	-111644.414685

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.
-28.543	-13.306	19.528	-10.691	-24.079	-0.088

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 : -0.042 / q_NPA : 0.000

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	0.021	0.006	2.728	-4.093	-0.829	0.496	-1.833	-1.927	-0.008
4	A	4	CYS	0	-0.036	-0.008	5.247	0.023	0.084	-0.001	-0.003	-0.056	0.000
5	A	5	PHE	0	0.036	0.006	7.960	0.188	0.188	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.008	-0.018	11.341	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.752	-0.929	13.721	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.013	0.016	17.126	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.011	0.005	14.730	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.087	-0.045	17.707	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.019	0.002	20.360	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.937	-0.971	22.546	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.048	-0.022	22.349	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.022	-0.046	21.106	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.016	0.002	23.119	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.116	0.068	19.353	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.893	0.951	20.950	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.001	-0.007	22.398	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.732	-0.855	17.684	0.058	0.058	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.053	-0.023	17.114	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.967	-0.972	18.012	0.081	0.081	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.007	-0.013	18.732	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.023	-0.007	13.588	0.021	0.021	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.793	-0.891	14.019	0.131	0.131	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.811	0.914	16.006	-0.097	-0.097	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.098	-0.082	14.614	0.034	0.034	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.023	-0.009	12.321	0.029	0.029	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.036	-0.012	9.466	0.019	0.019	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.806	-0.909	6.715	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.049	-0.036	6.780	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.041	0.016	10.217	0.045	0.045	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.822	-0.880	11.540	-0.187	-0.187	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.016	0.009	14.078	0.031	0.031	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.894	0.942	17.811	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.023	-0.004	20.342	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.013	0.006	21.830	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.791	-0.883	23.730	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.849	0.920	21.002	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.026	0.022	22.743	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.012	-0.014	24.422	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.993	-1.001	26.730	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.018	0.000	24.906	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.035	-0.024	27.073	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.857	0.947	29.371	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.942	-0.969	30.735	0.015	0.015	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.030	-0.002	28.260	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.005	0.006	29.931	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.058	-0.003	24.903	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.897	-0.948	25.887	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.878	-0.932	27.006	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.070	-0.025	20.783	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.026	0.001	22.243	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.911	-0.960	22.530	0.048	0.048	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.019	-0.004	18.414	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.036	0.010	16.545	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.049	-0.004	18.511	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.076	-0.046	20.872	0.018	0.018	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.808	0.906	18.331	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.094	-0.058	10.195	0.012	0.012	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.009	0.002	12.399	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.804	0.912	12.520	-0.062	-0.062	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.024	0.026	12.962	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.007	-0.007	8.398	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.012	-0.040	12.252	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.009	0.013	14.692	0.034	0.034	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.010	-0.050	15.992	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.039	-0.004	18.426	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.039	0.081	20.636	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.029	-0.056	22.967	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.043	-0.016	24.745	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.090	0.028	22.070	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.007	0.013	25.982	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.001	-0.032	28.084	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.896	0.977	30.085	0.075	0.075	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.883	-0.938	33.284	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.907	-0.969	35.912	-0.059	-0.059	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.910	0.959	37.218	0.042	0.042	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.011	-0.005	34.256	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.016	-0.012	31.764	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.039	0.016	32.491	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.968	-0.979	32.558	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.011	0.019	27.319	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.009	0.009	28.663	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.077	-0.059	30.085	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.919	-0.965	26.577	-0.070	-0.070	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.049	0.014	21.866	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.936	0.960	26.018	0.068	0.068	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.002	0.015	28.271	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.016	-0.023	22.963	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.002	0.020	21.720	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.866	-0.912	24.475	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.034	-0.012	22.770	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.022	-0.013	20.301	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.953	0.985	21.085	0.052	0.052	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.062	-0.028	23.369	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.033	-0.021	20.334	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.016	0.010	18.781	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.061	-0.021	16.055	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.923	0.976	9.668	0.535	0.535	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.023	-0.028	9.700	0.013	0.013	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.053	0.031	15.258	0.033	0.033	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.019	0.016	14.672	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.011	0.014	17.265	0.029	0.029	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.047	0.023	19.134	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.017	-0.002	20.507	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.050	-0.023	23.728	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.033	0.030	25.786	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.029	-0.025	28.234	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.905	-0.947	31.767	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.088	-0.041	34.469	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.944	0.966	33.743	0.046	0.046	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.038	0.027	31.935	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.018	-0.004	32.479	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	LYS	1	1.070	1.003	26.474	0.121	0.121	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.886	-0.939	29.462	-0.122	-0.122	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-1.003	-0.994	31.646	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.023	-0.005	26.771	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.843	0.919	25.895	0.148	0.148	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.941	0.967	27.632	0.091	0.091	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.025	0.039	29.956	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.020	-0.011	24.429	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.008	0.002	25.075	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.920	-0.948	26.346	-0.111	-0.111	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.009	-0.010	26.436	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.008	-0.002	21.062	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.019	-0.017	24.240	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.871	-0.918	26.310	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.045	-0.037	23.561	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.021	-0.035	22.698	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.853	-0.933	24.145	-0.118	-0.118	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.091	-0.045	26.661	0.009	0.009	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.029	0.001	22.060	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.912	-0.955	23.621	-0.165	-0.165	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.113	-0.048	24.552	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.117	-0.086	23.236	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.038	-0.002	20.915	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.040	-0.009	18.283	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.884	0.952	13.863	0.409	0.409	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.003	-0.004	17.017	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.013	-0.005	13.206	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.010	-0.009	15.213	0.040	0.040	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.863	-0.952	14.852	-0.179	-0.179	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.046	-0.025	14.074	0.025	0.025	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.072	0.011	17.373	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.000	0.007	19.131	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.065	0.023	20.507	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.008	-0.017	24.089	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.036	-0.024	27.321	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.022	0.031	23.603	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.035	-0.030	25.923	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.002	-0.016	20.913	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.033	0.015	21.463	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.000	0.006	19.519	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.046	0.012	12.764	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.871	-0.949	17.237	-0.272	-0.272	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.063	-0.023	19.702	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.037	0.008	17.668	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	TYR	0	0.065	0.033	14.843	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.840	-0.900	18.226	-0.165	-0.165	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.035	-0.020	21.452	0.011	0.011	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.044	0.020	16.331	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.055	-0.038	18.146	0.011	0.011	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.086	-0.037	20.840	0.018	0.018	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.034	-0.008	21.792	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.098	-0.038	21.603	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.879	0.934	20.920	0.172	0.172	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.864	-0.936	18.156	-0.295	-0.295	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.049	0.005	16.950	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.020	0.016	17.962	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.027	0.007	14.096	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.065	-0.032	12.513	0.055	0.055	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.016	0.023	11.013	-0.119	-0.119	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.042	-0.022	7.815	0.042	0.042	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.770	-0.894	9.650	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.035	-0.025	9.852	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.072	0.042	11.779	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.032	0.024	15.127	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.068	-0.041	13.395	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.005	-0.015	15.430	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.023	0.018	17.158	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.076	-0.033	19.840	0.010	0.010	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.027	-0.008	20.375	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.016	0.006	16.725	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.008	0.000	18.086	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.062	0.025	12.099	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.880	-0.955	15.049	-0.279	-0.279	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.017	-0.009	17.271	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.027	0.001	9.403	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.892	0.935	12.867	0.208	0.208	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.065	-0.018	13.993	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.031	0.002	13.174	0.029	0.029	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.859	-0.939	13.713	-0.596	-0.596	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.104	0.042	9.771	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.805	0.890	8.512	0.974	0.974	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.905	0.965	11.401	0.437	0.437	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.024	0.010	7.301	0.126	0.126	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.057	-0.027	8.377	-0.195	-0.195	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.012	0.007	7.545	-0.186	-0.186	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.036	-0.016	4.242	-0.291	0.004	0.004	-0.056	-0.244	0.000
200	A	200	HIS	1	0.814	0.903	6.934	0.416	0.416	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.002	-0.009	7.167	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.808	-0.936	9.326	0.094	0.094	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.719	-0.872	12.647	0.156	0.156	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.035	-0.036	15.328	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.853	-0.900	18.960	0.046	0.046	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.928	-0.975	22.246	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.072	-0.007	23.536	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.015	-0.018	24.320	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.064	0.030	22.226	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.062	-0.032	24.748	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.090	-0.065	26.851	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.049	0.007	21.006	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.037	-0.013	23.897	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.802	-0.915	19.804	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.980	-0.978	21.088	0.023	0.023	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.805	-0.926	22.530	0.021	0.021	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.755	0.883	15.345	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.021	-0.019	17.829	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	TRP	0	-0.002	-0.016	14.897	0.028	0.028	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.021	0.009	10.752	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.010	-0.010	12.906	0.024	0.024	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.122	-0.065	14.696	-0.055	-0.055	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.005	-0.006	17.062	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.027	-0.008	18.417	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.039	0.011	13.182	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.875	-0.933	14.616	-0.051	-0.051	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.001	-0.030	9.572	-0.041	-0.041	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.907	-0.945	9.416	0.027	0.027	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.030	-0.013	10.471	-0.105	-0.105	0.000	0.000	0.000	0.000
230	A	230	HIS	0	0.019	0.034	8.621	-0.094	-0.094	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.010	0.005	4.322	-0.364	-0.250	-0.001	-0.009	-0.105	0.000
232	A	232	SER	0	-0.044	-0.020	6.289	-0.388	-0.388	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.032	0.012	8.997	-0.091	-0.091	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.006	-0.003	4.216	-0.196	-0.082	-0.001	-0.008	-0.106	0.000
235	A	235	LYS	1	0.885	0.949	6.048	0.616	0.616	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-1.017	-1.001	6.679	-0.371	-0.371	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.027	0.002	8.860	0.047	0.047	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.035	-0.017	8.535	0.068	0.068	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.067	-0.027	2.651	-1.391	-0.461	0.368	-0.362	-0.936	-0.004
240	A	240	SER	0	-0.043	-0.049	2.347	-0.642	-0.340	2.394	-1.181	-1.516	0.001
241	A	241	ASP	-1	-0.868	-0.921	2.547	-7.074	-4.434	2.309	-1.229	-3.720	-0.029
242	A	242	VAL	0	-0.069	-0.042	2.700	-4.791	-1.736	1.851	-2.198	-2.709	-0.021
243	A	243	VAL	0	0.042	0.028	2.540	0.394	0.664	3.135	-0.186	-3.219	-0.001
244	A	244	SER	0	-0.079	-0.061	4.544	-0.807	-0.842	0.011	0.068	-0.044	0.000
245	A	245	VAL	0	0.007	0.019	7.930	0.086	0.086	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.846	-0.925	10.552	-0.114	-0.114	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.034	-0.017	13.866	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.022	0.009	16.967	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.787	0.902	20.498	-0.077	-0.077	0.000	0.000	0.000	0.000
250	A	250	PRO	0	0.088	0.030	22.367	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.954	-0.987	24.240	0.086	0.086	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.078	0.003	18.632	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	TYR	0	0.016	0.021	21.226	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.819	0.939	24.677	-0.066	-0.066	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.041	0.003	21.453	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	THR	0	-0.009	0.000	24.319	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.078	0.031	21.593	0.008	0.008	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.800	-0.878	19.922	0.126	0.126	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.862	-0.930	19.294	0.113	0.113	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.029	0.029	18.987	0.022	0.022	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.029	0.017	14.668	0.031	0.031	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.030	-0.017	14.472	0.022	0.022	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.056	-0.030	15.189	0.035	0.035	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.037	0.030	13.022	0.046	0.046	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.853	0.947	10.053	-0.166	-0.166	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.846	0.912	10.645	-0.192	-0.192	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.010	-0.012	12.291	0.070	0.070	0.000	0.000	0.000	0.000
268	A	268	THR	0	0.061	0.027	6.859	0.070	0.070	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.017	-0.015	7.286	0.339	0.339	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.897	-0.937	8.523	0.502	0.502	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.013	0.002	8.539	-0.075	-0.075	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.063	0.018	2.875	-0.287	-0.826	2.591	-0.498	-1.554	0.003
273	A	273	SER	0	-0.044	-0.040	5.924	-0.184	-0.184	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.852	0.942	6.894	-0.656	-0.656	0.000	0.000	0.000	0.000
275	A	275	TYR	0	-0.025	0.001	5.938	-0.272	-0.272	0.000	0.000	0.000	0.000
276	A	276	PHE	0	-0.029	-0.023	2.955	-4.418	-1.959	2.342	-1.030	-3.771	-0.011
277	A	277	SER	0	-0.009	0.003	4.293	0.229	0.539	-0.001	-0.070	-0.240	0.000
278	A	278	MET	0	0.000	0.008	2.146	-5.334	-3.337	4.031	-2.096	-3.932	-0.018

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