FMO DATABASE

FMODB ID: 72M2K

Calculation Name: 3HKX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HKX

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWZ1

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	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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3331173.256465
FMO2-HF: Nuclear repulsion	3233558.047058
FMO2-HF: Total energy	-97615.209407
FMO2-MP2: Total energy	-97902.559956

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:-9:SER)

Summations of interaction energy for fragment #1(A:-9: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.
-0.101	1.676	-0.013	-0.769	-0.995	0.001

Interaction energy analysis for fragmet #1(A:-9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / 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	-7	GLY	0	0.045	0.034	3.811	-0.210	1.407	-0.011	-0.759	-0.847	0.001
4	A	-6	LEU	0	-0.026	-0.028	5.955	0.008	0.008	0.000	0.000	0.000	0.000
5	A	-5	VAL	0	0.083	0.043	9.588	-0.101	-0.101	0.000	0.000	0.000	0.000
6	A	-4	ILE	0	-0.051	0.000	9.507	0.095	0.095	0.000	0.000	0.000	0.000
7	A	-3	ARG	1	0.948	0.953	12.339	0.306	0.306	0.000	0.000	0.000	0.000
8	A	-2	GLY	0	-0.006	-0.001	15.365	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	-1	SER	0	0.000	0.009	13.275	0.000	0.000	0.000	0.000	0.000	0.000
10	A	0	HIS	1	0.783	0.854	15.151	0.204	0.204	0.000	0.000	0.000	0.000
11	A	1	MET	0	0.020	0.040	14.899	0.036	0.036	0.000	0.000	0.000	0.000
12	A	2	ARG	1	0.745	0.867	7.555	1.115	1.115	0.000	0.000	0.000	0.000
13	A	3	ILE	0	-0.029	-0.015	10.963	0.050	0.050	0.000	0.000	0.000	0.000
14	A	4	ALA	0	0.015	-0.009	9.609	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	5	LEU	0	-0.009	0.005	10.116	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	6	MET	0	-0.027	-0.006	11.019	0.096	0.096	0.000	0.000	0.000	0.000
17	A	7	GLN	0	0.019	0.033	12.772	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	8	HIS	0	-0.031	-0.046	14.210	0.039	0.039	0.000	0.000	0.000	0.000
19	A	9	THR	0	-0.008	-0.008	16.908	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	10	ALA	0	0.004	0.015	20.571	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	11	ARG	1	0.908	0.937	23.235	-0.071	-0.071	0.000	0.000	0.000	0.000
22	A	12	PRO	0	0.000	0.002	26.658	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	13	LEU	0	-0.051	-0.030	29.550	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	14	ASP	-1	-0.883	-0.933	28.219	0.039	0.039	0.000	0.000	0.000	0.000
25	A	15	PRO	0	0.035	0.007	27.576	0.003	0.003	0.000	0.000	0.000	0.000
26	A	16	GLN	0	-0.037	-0.014	26.786	0.001	0.001	0.000	0.000	0.000	0.000
27	A	17	HIS	0	0.038	0.025	22.752	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	18	ASN	0	-0.028	-0.025	22.937	0.011	0.011	0.000	0.000	0.000	0.000
29	A	19	LEU	0	0.027	-0.003	21.913	0.005	0.005	0.000	0.000	0.000	0.000
30	A	20	ASP	-1	-0.814	-0.884	22.055	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	21	LEU	0	-0.018	0.013	18.359	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	22	ILE	0	-0.032	-0.030	17.499	0.004	0.004	0.000	0.000	0.000	0.000
33	A	23	ASP	-1	-0.813	-0.891	17.658	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	24	ASP	-1	-0.877	-0.939	16.138	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	25	ALA	0	-0.093	-0.053	13.327	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	26	ALA	0	0.019	-0.002	13.054	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	27	ALA	0	0.009	0.016	14.679	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	28	ARG	1	0.986	0.984	7.528	-0.108	-0.108	0.000	0.000	0.000	0.000
39	A	29	ALA	0	-0.029	-0.020	9.883	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	30	SER	0	0.021	0.018	10.860	-0.105	-0.105	0.000	0.000	0.000	0.000
41	A	31	GLU	-1	-0.970	-0.977	10.611	-0.350	-0.350	0.000	0.000	0.000	0.000
42	A	32	GLN	0	-0.079	-0.036	4.997	-0.612	-0.504	-0.001	-0.005	-0.102	0.000
43	A	33	GLY	0	-0.009	-0.001	8.415	-0.164	-0.164	0.000	0.000	0.000	0.000
44	A	34	ALA	0	-0.027	-0.023	9.913	0.004	0.004	0.000	0.000	0.000	0.000
45	A	35	GLN	0	0.011	0.003	11.597	0.063	0.063	0.000	0.000	0.000	0.000
46	A	36	LEU	0	-0.007	0.001	14.120	0.031	0.031	0.000	0.000	0.000	0.000
47	A	37	LEU	0	-0.015	0.003	12.644	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	38	LEU	0	-0.018	-0.010	14.455	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	39	THR	0	-0.039	-0.041	15.343	0.037	0.037	0.000	0.000	0.000	0.000
50	A	40	PRO	0	0.021	0.006	17.450	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	41	GLU	-1	-0.761	-0.887	20.036	0.072	0.072	0.000	0.000	0.000	0.000
52	A	42	LEU	0	-0.002	0.001	23.768	0.007	0.007	0.000	0.000	0.000	0.000
53	A	43	PHE	0	-0.004	0.007	19.828	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	44	GLY	0	0.016	-0.001	23.615	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	45	PHE	0	-0.010	-0.015	25.798	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	46	GLY	0	0.037	0.034	25.907	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	47	TYR	0	-0.014	-0.058	26.002	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	48	VAL	0	-0.051	-0.026	27.794	0.003	0.003	0.000	0.000	0.000	0.000
59	A	49	PRO	0	0.080	0.036	30.898	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	50	SER	0	0.010	0.003	33.645	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	51	GLN	0	0.029	0.004	34.652	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	52	ILE	0	0.024	0.021	30.442	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	53	CYS	0	-0.071	-0.023	35.073	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	54	ALA	0	0.008	-0.004	38.257	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	55	GLN	0	-0.059	-0.034	37.333	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	56	VAL	0	-0.032	0.021	33.627	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	57	SER	0	0.048	0.023	36.866	0.000	0.000	0.000	0.000	0.000	0.000
68	A	58	ALA	0	0.060	0.009	36.942	0.001	0.001	0.000	0.000	0.000	0.000
69	A	59	GLU	-1	-0.930	-0.962	36.997	0.006	0.006	0.000	0.000	0.000	0.000
70	A	60	GLN	0	0.015	0.002	34.730	0.000	0.000	0.000	0.000	0.000	0.000
71	A	61	VAL	0	-0.031	-0.013	31.931	0.000	0.000	0.000	0.000	0.000	0.000
72	A	62	ASP	-1	-0.917	-0.960	32.133	0.000	0.000	0.000	0.000	0.000	0.000
73	A	63	ALA	0	0.022	0.016	32.959	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	64	ALA	0	-0.022	-0.012	28.410	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	65	ARG	1	0.882	0.922	28.133	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	66	SER	0	-0.012	-0.014	28.570	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	67	ARG	1	0.845	0.909	24.179	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	68	LEU	0	-0.016	-0.009	22.712	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	69	ARG	1	0.889	0.927	24.204	0.017	0.017	0.000	0.000	0.000	0.000
80	A	70	GLY	0	-0.029	-0.013	25.814	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	71	ILE	0	0.011	0.017	20.285	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	72	ALA	0	-0.037	-0.004	20.936	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	73	ARG	1	0.878	0.929	21.773	0.038	0.038	0.000	0.000	0.000	0.000
84	A	74	ASP	-1	-0.903	-0.947	23.604	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	75	ARG	1	0.728	0.849	17.914	0.073	0.073	0.000	0.000	0.000	0.000
86	A	76	GLY	0	0.009	0.025	18.345	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	77	ILE	0	-0.026	-0.013	13.847	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	78	ALA	0	-0.020	-0.006	18.302	0.018	0.018	0.000	0.000	0.000	0.000
89	A	79	LEU	0	-0.005	-0.001	17.894	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	80	VAL	0	0.018	0.008	18.993	0.002	0.002	0.000	0.000	0.000	0.000
91	A	81	TRP	0	0.028	0.018	19.926	0.015	0.015	0.000	0.000	0.000	0.000
92	A	82	SER	0	-0.025	-0.017	22.554	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	83	LEU	0	-0.011	0.010	25.258	0.006	0.006	0.000	0.000	0.000	0.000
94	A	84	PRO	0	0.015	0.001	28.484	0.000	0.000	0.000	0.000	0.000	0.000
95	A	85	GLY	0	0.013	0.009	32.065	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	86	PRO	0	-0.021	-0.010	34.057	0.001	0.001	0.000	0.000	0.000	0.000
97	A	87	GLU	-1	-0.876	-0.949	36.363	0.015	0.015	0.000	0.000	0.000	0.000
98	A	88	GLY	0	0.029	0.004	39.024	0.001	0.001	0.000	0.000	0.000	0.000
99	A	89	PRO	0	-0.007	-0.023	39.207	0.001	0.001	0.000	0.000	0.000	0.000
100	A	90	GLU	-1	-0.933	-0.958	40.100	0.025	0.025	0.000	0.000	0.000	0.000
101	A	91	GLN	0	-0.085	-0.051	41.515	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	92	ARG	1	0.850	0.972	35.738	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	93	GLY	0	0.094	0.040	35.161	0.002	0.002	0.000	0.000	0.000	0.000
104	A	94	ILE	0	-0.055	-0.012	28.779	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	95	THR	0	-0.022	-0.019	29.739	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	96	ALA	0	0.006	0.008	24.585	0.008	0.008	0.000	0.000	0.000	0.000
107	A	97	GLU	-1	-0.772	-0.852	25.235	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	98	LEU	0	0.002	0.010	21.423	0.004	0.004	0.000	0.000	0.000	0.000
109	A	99	ALA	0	-0.005	-0.004	23.228	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	100	ASP	-1	-0.769	-0.897	22.528	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	101	GLU	-1	-0.964	-0.989	20.705	-0.129	-0.129	0.000	0.000	0.000	0.000
112	A	102	HIS	0	0.001	0.001	22.373	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	103	GLY	0	-0.014	0.003	25.190	0.006	0.006	0.000	0.000	0.000	0.000
114	A	104	GLU	-1	-1.015	-0.994	26.464	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	105	VAL	0	-0.050	-0.030	27.300	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	106	LEU	0	-0.023	-0.008	25.377	0.000	0.000	0.000	0.000	0.000	0.000
117	A	107	ALA	0	-0.045	-0.022	27.106	0.001	0.001	0.000	0.000	0.000	0.000
118	A	108	SER	0	-0.001	-0.038	28.067	0.000	0.000	0.000	0.000	0.000	0.000
119	A	109	TYR	0	-0.126	-0.084	28.112	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	110	GLN	0	-0.005	-0.004	30.017	0.001	0.001	0.000	0.000	0.000	0.000
121	A	111	LYS	1	0.760	0.858	28.659	-0.078	-0.078	0.000	0.000	0.000	0.000
122	A	112	VAL	0	-0.022	0.012	31.323	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	113	GLN	0	-0.011	0.001	31.841	0.000	0.000	0.000	0.000	0.000	0.000
124	A	114	LEU	0	-0.004	-0.007	31.956	0.006	0.006	0.000	0.000	0.000	0.000
125	A	115	TYR	0	0.008	-0.003	31.052	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	116	GLY	0	0.021	0.007	33.058	0.001	0.001	0.000	0.000	0.000	0.000
127	A	117	PRO	0	-0.042	-0.031	35.764	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	118	GLU	-1	-0.882	-0.954	35.160	0.064	0.064	0.000	0.000	0.000	0.000
129	A	119	GLU	-1	-0.738	-0.826	30.422	0.074	0.074	0.000	0.000	0.000	0.000
130	A	120	LYS	1	0.892	0.942	35.117	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	121	ALA	0	-0.042	-0.002	38.284	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	122	ALA	0	-0.041	-0.019	36.164	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	123	PHE	0	-0.036	-0.012	32.815	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	124	VAL	0	0.022	0.010	37.217	0.001	0.001	0.000	0.000	0.000	0.000
135	A	125	PRO	0	-0.007	-0.004	36.222	0.001	0.001	0.000	0.000	0.000	0.000
136	A	126	GLY	0	-0.001	-0.005	35.297	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	127	GLU	-1	-0.928	-0.974	36.280	0.025	0.025	0.000	0.000	0.000	0.000
138	A	128	GLN	0	-0.069	-0.034	35.695	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	129	PRO	0	-0.011	-0.002	34.376	0.003	0.003	0.000	0.000	0.000	0.000
140	A	130	PRO	0	0.046	0.022	29.078	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	131	PRO	0	-0.013	0.013	28.204	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	132	VAL	0	-0.024	-0.004	27.619	0.002	0.002	0.000	0.000	0.000	0.000
143	A	133	LEU	0	-0.023	-0.015	25.902	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	134	SER	0	-0.038	-0.034	25.958	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	135	TRP	0	0.024	-0.005	17.249	0.000	0.000	0.000	0.000	0.000	0.000
146	A	136	GLY	0	0.041	0.023	20.413	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	137	GLY	0	-0.035	-0.021	20.715	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	138	ARG	1	0.898	0.960	17.976	0.126	0.126	0.000	0.000	0.000	0.000
149	A	139	GLN	0	0.039	0.052	23.551	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	140	LEU	0	0.047	0.015	19.851	0.003	0.003	0.000	0.000	0.000	0.000
151	A	141	SER	0	-0.010	-0.031	23.357	0.005	0.005	0.000	0.000	0.000	0.000
152	A	142	LEU	0	-0.010	0.001	23.051	0.002	0.002	0.000	0.000	0.000	0.000
153	A	143	LEU	0	-0.023	-0.005	24.249	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	144	VAL	0	-0.002	-0.014	24.382	0.005	0.005	0.000	0.000	0.000	0.000
155	A	145	CYS	0	0.010	0.025	24.215	0.001	0.001	0.000	0.000	0.000	0.000
156	A	146	TYR	0	0.020	0.020	25.265	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	147	ASP	-1	-0.669	-0.821	27.597	0.050	0.050	0.000	0.000	0.000	0.000
158	A	148	VAL	0	-0.049	-0.031	23.234	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	149	GLU	-1	-0.854	-0.945	26.499	0.112	0.112	0.000	0.000	0.000	0.000
160	A	150	PHE	0	-0.026	0.007	28.295	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	151	PRO	0	0.034	0.005	29.819	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	152	GLU	-1	-0.913	-0.968	30.884	0.040	0.040	0.000	0.000	0.000	0.000
163	A	153	MET	0	-0.010	0.011	30.056	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	154	VAL	0	0.026	0.012	25.623	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	155	ARG	1	0.847	0.933	28.448	-0.035	-0.035	0.000	0.000	0.000	0.000
166	A	156	ALA	0	-0.022	-0.010	31.127	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	157	ALA	0	0.023	0.013	27.613	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	158	ALA	0	0.024	0.002	27.904	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	159	ALA	0	-0.070	-0.037	29.237	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	160	ARG	1	0.848	0.929	31.639	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	161	GLY	0	0.008	0.004	30.212	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	162	ALA	0	-0.044	-0.016	25.649	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	163	GLN	0	0.012	0.001	22.857	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	164	LEU	0	-0.021	-0.010	17.049	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	165	VAL	0	-0.014	-0.003	20.959	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	166	LEU	0	-0.011	-0.009	17.324	0.013	0.013	0.000	0.000	0.000	0.000
177	A	167	VAL	0	0.001	-0.004	19.400	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	168	PRO	0	0.024	0.016	19.847	0.025	0.025	0.000	0.000	0.000	0.000
179	A	169	THR	0	-0.042	-0.028	20.104	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	170	ALA	0	0.045	-0.008	21.631	0.009	0.009	0.000	0.000	0.000	0.000
181	A	171	LEU	0	-0.024	0.012	21.860	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	172	ALA	0	0.011	-0.008	23.010	0.020	0.020	0.000	0.000	0.000	0.000
183	A	173	GLY	0	-0.019	-0.006	25.536	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	174	ASP	-1	-0.946	-0.976	24.015	0.208	0.208	0.000	0.000	0.000	0.000
185	A	175	GLU	-1	-0.899	-0.932	25.152	0.124	0.124	0.000	0.000	0.000	0.000
186	A	176	THR	0	-0.015	-0.034	22.588	0.003	0.003	0.000	0.000	0.000	0.000
187	A	177	SER	0	-0.036	-0.014	22.796	0.008	0.008	0.000	0.000	0.000	0.000
188	A	178	VAL	0	0.078	0.044	22.889	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	179	PRO	0	0.009	-0.005	18.467	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	180	GLY	0	0.003	0.008	19.593	0.006	0.006	0.000	0.000	0.000	0.000
191	A	181	ILE	0	-0.064	-0.038	21.119	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	182	LEU	0	-0.037	-0.026	24.146	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	183	LEU	0	-0.003	0.011	18.917	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	184	PRO	0	0.008	0.002	19.383	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	185	ALA	0	0.009	0.011	21.303	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	186	ARG	1	0.808	0.899	23.727	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	187	ALA	0	0.011	0.008	20.525	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	188	VAL	0	0.038	0.014	22.483	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	189	GLU	-1	-0.912	-0.946	24.419	0.049	0.049	0.000	0.000	0.000	0.000
200	A	190	ASN	0	-0.047	-0.044	26.110	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	191	GLY	0	0.016	0.027	24.307	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	192	ILE	0	-0.069	-0.035	22.517	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	193	THR	0	-0.020	-0.012	16.190	0.000	0.000	0.000	0.000	0.000	0.000
204	A	194	LEU	0	0.000	0.009	18.195	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	195	ALA	0	-0.016	-0.004	15.019	0.015	0.015	0.000	0.000	0.000	0.000
206	A	196	TYR	0	0.050	0.011	15.911	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	197	ALA	0	0.017	-0.001	15.524	0.053	0.053	0.000	0.000	0.000	0.000
208	A	198	ASN	0	0.036	0.030	16.383	-0.068	-0.068	0.000	0.000	0.000	0.000
209	A	199	HIS	1	0.778	0.833	17.215	-0.123	-0.123	0.000	0.000	0.000	0.000
210	A	200	CYS	0	0.003	0.019	16.970	0.033	0.033	0.000	0.000	0.000	0.000
211	A	201	GLY	0	0.012	0.032	19.093	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	202	PRO	0	-0.043	-0.022	21.647	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	203	GLU	-1	-0.696	-0.832	23.527	0.127	0.127	0.000	0.000	0.000	0.000
214	A	204	GLY	0	0.022	-0.003	26.457	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	205	GLY	0	-0.069	-0.027	29.978	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	206	LEU	0	-0.004	0.012	27.937	0.000	0.000	0.000	0.000	0.000	0.000
217	A	207	VAL	0	-0.006	-0.019	23.878	0.002	0.002	0.000	0.000	0.000	0.000
218	A	208	PHE	0	-0.034	-0.007	21.592	0.001	0.001	0.000	0.000	0.000	0.000
219	A	209	ASP	-1	-0.743	-0.884	20.917	0.230	0.230	0.000	0.000	0.000	0.000
220	A	210	GLY	0	-0.059	-0.023	16.818	0.042	0.042	0.000	0.000	0.000	0.000
221	A	211	GLY	0	0.015	0.006	15.361	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	212	SER	0	-0.041	-0.038	12.839	-0.071	-0.071	0.000	0.000	0.000	0.000
223	A	213	VAL	0	-0.006	0.001	12.579	0.113	0.113	0.000	0.000	0.000	0.000
224	A	214	VAL	0	0.007	0.009	11.745	-0.081	-0.081	0.000	0.000	0.000	0.000
225	A	215	VAL	0	0.036	0.036	13.200	0.019	0.019	0.000	0.000	0.000	0.000
226	A	216	GLY	0	0.037	0.009	15.766	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	217	PRO	0	0.017	0.000	16.927	0.017	0.017	0.000	0.000	0.000	0.000
228	A	218	ALA	0	-0.053	-0.024	18.978	0.003	0.003	0.000	0.000	0.000	0.000
229	A	219	GLY	0	0.007	-0.001	19.706	0.008	0.008	0.000	0.000	0.000	0.000
230	A	220	GLN	0	-0.049	-0.020	15.149	0.043	0.043	0.000	0.000	0.000	0.000
231	A	221	PRO	0	0.069	0.027	12.041	-0.051	-0.051	0.000	0.000	0.000	0.000
232	A	222	LEU	0	-0.074	-0.044	10.661	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	223	GLY	0	-0.007	-0.009	8.094	-0.093	-0.093	0.000	0.000	0.000	0.000
234	A	224	GLU	-1	-0.938	-0.974	8.420	0.435	0.435	0.000	0.000	0.000	0.000
235	A	225	LEU	0	-0.043	-0.011	8.033	0.418	0.418	0.000	0.000	0.000	0.000
236	A	226	GLY	0	0.048	0.027	11.181	-0.139	-0.139	0.000	0.000	0.000	0.000
237	A	227	VAL	0	0.045	0.013	13.975	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	228	GLU	-1	-0.944	-0.965	13.035	0.355	0.355	0.000	0.000	0.000	0.000
239	A	229	PRO	0	0.019	0.004	13.422	0.063	0.063	0.000	0.000	0.000	0.000
240	A	230	GLY	0	-0.033	-0.013	9.973	0.113	0.113	0.000	0.000	0.000	0.000
241	A	231	LEU	0	-0.059	-0.027	8.091	-0.156	-0.156	0.000	0.000	0.000	0.000
242	A	232	LEU	0	-0.020	0.006	6.429	0.311	0.311	0.000	0.000	0.000	0.000
243	A	233	VAL	0	-0.005	-0.003	4.723	-0.383	-0.331	-0.001	-0.005	-0.046	0.000
244	A	234	VAL	0	-0.003	-0.007	5.538	-0.194	-0.194	0.000	0.000	0.000	0.000
245	A	235	ASP	-1	-0.787	-0.864	8.210	-1.066	-1.066	0.000	0.000	0.000	0.000
246	A	236	LEU	0	-0.007	-0.013	10.204	0.073	0.073	0.000	0.000	0.000	0.000
247	A	237	PRO	0	-0.006	0.010	13.339	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	238	ASP	-1	-0.856	-0.917	15.431	-0.157	-0.157	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.853	-0.950	31.416	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	TYR	0	0.023	0.017	28.354	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.034	-0.018	29.049	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.035	-0.007	33.065	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.912	-0.953	35.692	0.009	0.009	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.829	0.938	34.418	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.994	0.986	37.719	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.011	0.001	39.001	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.898	-0.958	40.685	0.010	0.010	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.086	-0.039	44.013	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	HIS	0	0.019	-0.004	38.331	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.971	0.998	42.094	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.043	-0.025	42.955	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	TRP	0	-0.061	-0.033	43.330	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.009	0.028	38.910	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-9:SER)