FMO DATABASE

FMODB ID: Z6V7N

Calculation Name: 1F89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F89

Chain ID: A

ChEMBL ID:

UniProt ID: P49954

Base Structure: X-ray

Registration Date: 2023-06-22

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3864852.175503
FMO2-HF: Nuclear repulsion	3758449.115165
FMO2-HF: Total energy	-106403.060338
FMO2-MP2: Total energy	-106714.273348

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-5.702	-3.268	8.05	-4.413	-6.07	-0.011

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.019

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	4	SER	0	-0.096	-0.018	3.807	1.460	2.702	-0.017	-0.595	-0.630	0.000
4	A	5	LYS	1	0.933	0.965	3.856	-0.505	-0.294	0.001	-0.032	-0.180	0.000
5	A	6	ILE	0	-0.012	0.012	5.705	0.023	0.023	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.007	-0.011	6.217	0.118	0.118	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.023	-0.029	6.155	-0.377	-0.377	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.020	0.001	7.800	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.888	0.929	7.232	1.135	1.135	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.049	-0.005	9.585	0.149	0.149	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.917	0.952	12.943	0.413	0.413	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.040	-0.034	15.530	0.022	0.022	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.041	0.012	18.130	0.008	0.008	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.047	-0.014	20.609	0.007	0.007	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.052	0.009	23.796	0.005	0.005	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.007	0.016	27.512	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.019	-0.009	29.754	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.020	-0.008	32.825	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.040	-0.020	36.130	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.044	-0.032	37.567	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.017	-0.005	39.512	0.004	0.004	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.057	0.012	42.910	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.822	-0.879	45.098	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.885	0.915	40.049	0.047	0.047	0.000	0.000	0.000	0.000
25	A	26	MET	0	0.003	0.002	40.792	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.017	0.011	41.206	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.080	-0.040	38.285	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.048	-0.023	36.232	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	GLN	0	0.063	0.026	36.317	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.819	0.888	36.276	0.062	0.062	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.017	-0.010	32.696	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.001	0.007	32.078	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.027	-0.022	32.904	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.031	-0.045	30.945	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.026	0.026	27.420	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.849	-0.916	28.367	-0.111	-0.111	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.911	0.949	29.730	0.083	0.083	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.034	0.032	25.140	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.033	-0.004	22.997	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.897	0.959	26.024	0.126	0.126	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.903	-0.937	25.961	-0.136	-0.136	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.029	-0.010	19.274	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.047	0.033	22.631	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.912	-0.932	17.945	-0.361	-0.361	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.008	-0.005	18.207	-0.049	-0.049	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.856	0.924	15.874	0.417	0.417	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.027	-0.003	16.617	0.015	0.015	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.039	0.027	19.672	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.025	-0.017	21.654	0.008	0.008	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.069	0.049	24.476	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.017	-0.019	27.651	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.733	-0.891	29.777	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	54	CYS	0	-0.053	-0.027	31.690	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	PHE	0	0.077	0.055	32.569	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	ASN	0	0.008	0.004	34.973	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.002	-0.008	37.566	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.055	0.038	39.530	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.086	-0.056	34.512	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.008	-0.034	40.250	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.026	0.009	42.560	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.805	-0.870	44.072	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.052	-0.034	44.591	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.032	0.004	37.683	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.880	0.934	43.096	0.026	0.026	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.953	0.996	45.528	0.035	0.035	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.017	-0.038	42.206	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.088	-0.055	40.840	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.859	-0.926	41.357	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.126	-0.040	37.673	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.093	0.035	39.019	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	ASN	0	0.018	-0.015	34.303	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.051	0.000	36.274	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.952	0.989	35.277	0.045	0.045	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.890	-0.959	36.715	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.005	-0.016	36.398	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.092	0.051	37.888	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.056	0.028	38.462	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.029	0.007	35.863	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.025	-0.011	33.403	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.027	0.017	33.891	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.023	0.017	34.706	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.010	-0.006	30.423	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.033	-0.009	30.441	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.002	-0.031	30.849	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.025	-0.004	30.190	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.075	-0.041	26.797	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.077	0.031	26.717	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.786	0.933	28.374	0.103	0.103	0.000	0.000	0.000	0.000
89	A	90	PHE	0	-0.039	-0.032	26.074	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.917	0.965	19.717	0.255	0.255	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.005	-0.024	21.552	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.007	0.042	17.994	0.013	0.013	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.021	0.003	21.988	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.031	0.007	21.862	0.011	0.011	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.005	-0.024	24.892	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.023	-0.011	27.373	0.006	0.006	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.054	-0.034	28.700	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.025	0.001	31.598	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.006	0.007	35.151	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.771	-0.855	35.072	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.068	0.046	38.312	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.875	-0.936	39.886	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.005	-0.004	41.311	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.931	0.972	41.124	0.032	0.032	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.060	-0.060	42.404	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.797	-0.879	44.882	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.948	0.995	41.909	0.023	0.023	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.004	-0.001	41.102	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.030	-0.032	35.993	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.026	0.019	33.510	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	THR	0	0.023	-0.041	31.218	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.053	0.013	26.555	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.030	0.012	28.421	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.011	-0.003	22.424	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.010	0.009	25.449	0.009	0.009	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.055	-0.059	22.684	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.704	-0.852	19.366	-0.270	-0.270	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.867	-0.893	23.931	-0.143	-0.143	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.030	0.019	26.839	0.010	0.010	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.923	0.972	26.944	0.098	0.098	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.029	-0.023	27.098	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.079	-0.031	21.845	0.006	0.006	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.822	-0.913	24.523	-0.072	-0.072	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.747	0.852	26.460	0.052	0.052	0.000	0.000	0.000	0.000
125	A	126	HIS	0	-0.004	0.029	26.427	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.852	0.940	28.547	0.042	0.042	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.916	0.944	30.902	0.045	0.045	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.040	0.006	29.461	0.004	0.004	0.000	0.000	0.000	0.000
129	A	130	HIS	1	0.821	0.905	29.118	0.027	0.027	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.027	0.028	33.341	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	142	PHE	0	0.050	0.025	44.876	0.001	0.001	0.000	0.000	0.000	0.000
132	A	143	HIS	0	0.023	-0.017	44.480	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.912	-0.957	40.238	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	145	SER	0	-0.145	-0.086	40.526	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	146	GLU	-1	-0.902	-0.938	42.227	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	147	THR	0	-0.043	0.002	43.465	0.000	0.000	0.000	0.000	0.000	0.000
137	A	148	LEU	0	-0.041	-0.029	38.011	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	149	SER	0	0.000	0.004	39.892	0.003	0.003	0.000	0.000	0.000	0.000
139	A	150	PRO	0	-0.011	0.002	36.071	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	151	GLY	0	0.018	-0.005	32.882	0.000	0.000	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.840	-0.937	32.660	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.802	0.909	28.502	0.037	0.037	0.000	0.000	0.000	0.000
143	A	154	SER	0	-0.043	-0.009	23.876	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	155	THR	0	0.068	-0.002	23.595	0.002	0.002	0.000	0.000	0.000	0.000
145	A	156	THR	0	-0.042	-0.028	17.898	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	157	ILE	0	0.026	0.033	19.957	0.007	0.007	0.000	0.000	0.000	0.000
147	A	158	ASP	-1	-0.853	-0.937	16.552	-0.158	-0.158	0.000	0.000	0.000	0.000
148	A	159	THR	0	0.014	-0.008	15.130	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	160	LYS	1	0.856	0.934	15.264	0.278	0.278	0.000	0.000	0.000	0.000
150	A	161	TYR	0	-0.065	-0.056	11.874	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	162	GLY	0	0.050	0.040	10.578	-0.094	-0.094	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.918	0.963	12.266	0.129	0.129	0.000	0.000	0.000	0.000
153	A	164	PHE	0	-0.024	0.002	13.787	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	165	GLY	0	0.047	0.003	16.291	0.021	0.021	0.000	0.000	0.000	0.000
155	A	166	VAL	0	-0.026	-0.008	19.320	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	167	GLY	0	-0.011	0.006	22.562	0.011	0.011	0.000	0.000	0.000	0.000
157	A	168	ILE	0	-0.021	-0.025	25.352	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	169	CYS	0	-0.008	0.000	28.525	0.009	0.009	0.000	0.000	0.000	0.000
159	A	170	TYR	0	0.038	0.019	29.393	0.001	0.001	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.695	-0.862	27.233	-0.039	-0.039	0.000	0.000	0.000	0.000
161	A	172	MET	0	-0.049	-0.011	25.322	0.001	0.001	0.000	0.000	0.000	0.000
162	A	173	ARG	1	0.807	0.898	26.352	0.026	0.026	0.000	0.000	0.000	0.000
163	A	174	PHE	0	-0.002	0.004	27.818	0.006	0.006	0.000	0.000	0.000	0.000
164	A	175	PRO	0	0.030	0.018	24.089	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-0.858	-0.940	23.206	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	177	LEU	0	-0.017	-0.024	23.424	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	178	ALA	0	0.024	0.017	19.766	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	179	MET	0	0.007	0.014	18.948	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.040	-0.026	18.921	0.001	0.001	0.000	0.000	0.000	0.000
170	A	181	SER	0	-0.018	-0.023	18.421	0.004	0.004	0.000	0.000	0.000	0.000
171	A	182	ALA	0	0.009	0.004	15.112	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	183	ARG	1	0.904	0.941	14.216	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	184	LYS	1	0.892	0.965	15.791	0.050	0.050	0.000	0.000	0.000	0.000
174	A	185	GLY	0	-0.029	-0.023	12.301	0.007	0.007	0.000	0.000	0.000	0.000
175	A	186	ALA	0	-0.040	-0.003	11.646	-0.049	-0.049	0.000	0.000	0.000	0.000
176	A	187	PHE	0	0.017	0.010	9.750	0.001	0.001	0.000	0.000	0.000	0.000
177	A	188	ALA	0	0.002	-0.020	11.236	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	189	MET	0	-0.038	0.028	14.540	0.016	0.016	0.000	0.000	0.000	0.000
179	A	190	ILE	0	-0.007	-0.015	18.046	0.001	0.001	0.000	0.000	0.000	0.000
180	A	191	TYR	0	0.048	0.010	20.615	0.013	0.013	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.011	0.032	24.200	0.001	0.001	0.000	0.000	0.000	0.000
182	A	193	SER	0	-0.071	-0.042	27.097	0.010	0.010	0.000	0.000	0.000	0.000
183	A	194	ALA	0	0.107	0.046	29.542	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	195	PHE	0	-0.012	0.022	30.206	0.005	0.005	0.000	0.000	0.000	0.000
185	A	196	ASN	0	0.110	0.050	33.622	0.000	0.000	0.000	0.000	0.000	0.000
186	A	197	THR	0	-0.006	-0.015	36.002	0.001	0.001	0.000	0.000	0.000	0.000
187	A	198	VAL	0	0.034	0.037	37.905	0.002	0.002	0.000	0.000	0.000	0.000
188	A	199	THR	0	0.009	-0.003	34.412	0.001	0.001	0.000	0.000	0.000	0.000
189	A	200	GLY	0	-0.022	-0.021	32.423	0.001	0.001	0.000	0.000	0.000	0.000
190	A	201	PRO	0	-0.021	-0.025	31.805	0.000	0.000	0.000	0.000	0.000	0.000
191	A	202	LEU	0	-0.010	0.024	32.960	0.003	0.003	0.000	0.000	0.000	0.000
192	A	203	HIS	0	0.065	0.016	30.533	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	TRP	0	-0.002	0.005	26.746	0.004	0.004	0.000	0.000	0.000	0.000
194	A	205	HIS	1	0.863	0.903	24.902	0.038	0.038	0.000	0.000	0.000	0.000
195	A	206	LEU	0	0.017	0.018	24.383	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	207	LEU	0	0.039	0.010	24.425	0.003	0.003	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.020	0.022	22.033	0.000	0.000	0.000	0.000	0.000	0.000
198	A	209	ARG	1	0.914	0.927	19.914	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	210	SER	0	-0.030	0.004	19.987	0.009	0.009	0.000	0.000	0.000	0.000
200	A	211	ARG	1	0.906	0.949	20.351	0.020	0.020	0.000	0.000	0.000	0.000
201	A	212	ALA	0	0.021	0.016	16.104	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	213	VAL	0	0.029	0.037	15.393	0.003	0.003	0.000	0.000	0.000	0.000
203	A	214	ASP	-1	-0.921	-0.952	16.807	0.053	0.053	0.000	0.000	0.000	0.000
204	A	215	ASN	0	-0.146	-0.102	16.015	0.021	0.021	0.000	0.000	0.000	0.000
205	A	216	GLN	0	-0.006	-0.003	11.706	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	217	VAL	0	-0.042	-0.013	11.191	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	218	TYR	0	0.039	0.022	9.068	0.024	0.024	0.000	0.000	0.000	0.000
208	A	219	VAL	0	-0.041	-0.007	14.000	0.012	0.012	0.000	0.000	0.000	0.000
209	A	220	MET	0	-0.013	0.009	15.761	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	221	LEU	0	-0.027	-0.003	20.018	0.009	0.009	0.000	0.000	0.000	0.000
211	A	222	CYS	0	0.001	0.013	23.764	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	223	SER	0	0.018	-0.005	26.087	0.009	0.009	0.000	0.000	0.000	0.000
213	A	224	PRO	0	-0.025	-0.005	29.602	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	225	ALA	0	0.003	-0.003	32.762	0.002	0.002	0.000	0.000	0.000	0.000
215	A	226	ARG	1	0.810	0.909	34.293	0.043	0.043	0.000	0.000	0.000	0.000
216	A	227	ASN	0	0.021	0.008	36.755	0.003	0.003	0.000	0.000	0.000	0.000
217	A	228	LEU	0	-0.002	-0.024	40.139	0.001	0.001	0.000	0.000	0.000	0.000
218	A	229	GLN	0	-0.001	0.010	42.992	0.004	0.004	0.000	0.000	0.000	0.000
219	A	230	SER	0	-0.051	-0.007	42.030	0.000	0.000	0.000	0.000	0.000	0.000
220	A	231	SER	0	0.037	0.010	44.508	0.000	0.000	0.000	0.000	0.000	0.000
221	A	232	TYR	0	-0.033	-0.032	35.932	0.003	0.003	0.000	0.000	0.000	0.000
222	A	233	HIS	0	-0.004	0.010	39.861	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	ALA	0	0.043	0.009	34.412	0.002	0.002	0.000	0.000	0.000	0.000
224	A	235	TYR	0	-0.010	-0.012	29.694	0.001	0.001	0.000	0.000	0.000	0.000
225	A	236	GLY	0	0.065	0.045	31.412	0.001	0.001	0.000	0.000	0.000	0.000
226	A	237	HIS	1	0.755	0.836	27.907	0.053	0.053	0.000	0.000	0.000	0.000
227	A	238	SER	0	0.046	0.017	25.220	0.000	0.000	0.000	0.000	0.000	0.000
228	A	239	ILE	0	-0.044	-0.009	21.960	0.001	0.001	0.000	0.000	0.000	0.000
229	A	240	VAL	0	0.020	0.013	16.147	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	241	VAL	0	-0.037	-0.026	17.336	0.011	0.011	0.000	0.000	0.000	0.000
231	A	242	ASP	-1	-0.783	-0.923	12.067	-0.044	-0.044	0.000	0.000	0.000	0.000
232	A	243	PRO	0	0.001	-0.008	9.440	0.041	0.041	0.000	0.000	0.000	0.000
233	A	244	ARG	1	0.936	0.992	12.496	-0.084	-0.084	0.000	0.000	0.000	0.000
234	A	245	GLY	0	0.027	0.014	14.442	0.013	0.013	0.000	0.000	0.000	0.000
235	A	246	LYS	1	0.839	0.934	15.565	0.056	0.056	0.000	0.000	0.000	0.000
236	A	247	ILE	0	0.028	0.025	16.938	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	248	VAL	0	-0.050	-0.036	14.244	0.012	0.012	0.000	0.000	0.000	0.000
238	A	249	ALA	0	0.044	0.029	17.712	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	250	GLU	-1	-0.800	-0.892	20.534	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	251	ALA	0	0.007	0.040	24.088	0.000	0.000	0.000	0.000	0.000	0.000
241	A	252	GLY	0	0.030	0.006	27.417	0.007	0.007	0.000	0.000	0.000	0.000
242	A	253	GLU	-1	-0.865	-0.925	30.870	-0.047	-0.047	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.020	0.010	33.746	0.000	0.000	0.000	0.000	0.000	0.000
244	A	255	GLU	-1	-0.739	-0.827	32.819	-0.074	-0.074	0.000	0.000	0.000	0.000
245	A	256	GLU	-1	-0.873	-0.932	28.428	-0.087	-0.087	0.000	0.000	0.000	0.000
246	A	257	ILE	0	-0.023	-0.011	25.084	0.000	0.000	0.000	0.000	0.000	0.000
247	A	258	ILE	0	-0.006	0.026	22.183	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	259	TYR	0	-0.017	-0.062	20.168	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	260	ALA	0	-0.029	-0.012	15.885	0.013	0.013	0.000	0.000	0.000	0.000
250	A	261	GLU	-1	-0.835	-0.926	11.299	-0.700	-0.700	0.000	0.000	0.000	0.000
251	A	262	LEU	0	-0.074	-0.024	10.930	0.025	0.025	0.000	0.000	0.000	0.000
252	A	263	ASP	-1	-0.744	-0.885	5.577	-1.909	-1.909	0.000	0.000	0.000	0.000
253	A	264	PRO	0	0.017	-0.010	3.546	0.103	0.441	0.005	-0.080	-0.263	0.000
254	A	265	GLU	-1	-0.896	-0.952	2.030	-4.432	-4.404	5.668	-3.257	-2.438	-0.006
255	A	266	VAL	0	-0.054	-0.012	2.927	2.891	1.698	0.070	1.314	-0.192	-0.001
256	A	267	ILE	0	-0.026	-0.018	5.896	0.303	0.303	0.000	0.000	0.000	0.000
257	A	268	GLU	-1	-0.908	-0.958	2.014	-3.357	-1.656	2.324	-1.750	-2.274	-0.004
258	A	269	SER	0	-0.004	0.009	4.600	0.207	0.314	-0.001	-0.013	-0.093	0.000
259	A	270	PHE	0	-0.016	-0.043	6.292	-0.330	-0.330	0.000	0.000	0.000	0.000
260	A	271	ARG	1	0.867	0.942	7.108	-0.110	-0.110	0.000	0.000	0.000	0.000
261	A	272	GLN	0	-0.053	-0.022	5.411	-0.124	-0.124	0.000	0.000	0.000	0.000
262	A	273	ALA	0	-0.028	-0.004	8.847	-0.128	-0.128	0.000	0.000	0.000	0.000
263	A	274	VAL	0	-0.017	-0.004	11.727	-0.077	-0.077	0.000	0.000	0.000	0.000
264	A	275	PRO	0	0.066	0.055	12.344	-0.048	-0.048	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.006	-0.003	10.623	-0.047	-0.047	0.000	0.000	0.000	0.000
266	A	277	THR	0	-0.019	-0.014	14.428	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	278	LYS	1	0.947	0.973	16.566	-0.103	-0.103	0.000	0.000	0.000	0.000
268	A	279	GLN	0	0.071	0.038	19.959	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	280	ARG	1	0.950	0.965	21.857	-0.059	-0.059	0.000	0.000	0.000	0.000
270	A	281	ARG	1	0.967	1.011	24.236	-0.063	-0.063	0.000	0.000	0.000	0.000
271	A	282	PHE	0	0.000	-0.011	23.729	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)