FMO DATABASE

FMODB ID: JQN99

Calculation Name: 1K7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K7K

Chain ID: A

ChEMBL ID:

UniProt ID: P52061

Base Structure: X-ray

Registration Date: 2023-09-23

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	209
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2202373.168101
FMO2-HF: Nuclear repulsion	2124220.249108
FMO2-HF: Total energy	-78152.918993
FMO2-MP2: Total energy	-78383.192849

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:-11:SER)

Summations of interaction energy for fragment #1(A:-11: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.
-6.311	-17.476	26.898	-8.509	-7.224	-0.039

Interaction energy analysis for fragmet #1(A:-11:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / 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	-9	GLY	0	0.060	0.030	3.821	-2.931	-1.415	0.007	-0.798	-0.725	0.003
4	A	-8	ARG	1	0.817	0.863	6.394	0.774	0.774	0.000	0.000	0.000	0.000
5	A	-7	DGL	-1	-0.783	-0.863	9.328	-0.626	-0.626	0.000	0.000	0.000	0.000
6	A	-6	ASN	0	0.005	0.012	6.967	0.314	0.314	0.000	0.000	0.000	0.000
7	A	-5	LEU	0	0.039	0.035	8.179	0.068	0.068	0.000	0.000	0.000	0.000
8	A	-4	TYR	0	0.009	0.012	11.657	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	-3	PHE	0	0.008	-0.002	9.227	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	-2	GLN	0	-0.027	-0.018	15.033	0.017	0.017	0.000	0.000	0.000	0.000
11	A	-1	GLY	0	-0.003	-0.016	18.081	0.031	0.031	0.000	0.000	0.000	0.000
12	A	0	HIS	0	-0.017	0.017	20.457	0.012	0.012	0.000	0.000	0.000	0.000
13	A	1	MET	0	-0.005	-0.008	18.984	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	2	GLN	0	-0.061	-0.024	16.092	0.006	0.006	0.000	0.000	0.000	0.000
15	A	3	LYS	1	0.868	0.920	18.448	0.139	0.139	0.000	0.000	0.000	0.000
16	A	4	VAL	0	-0.021	-0.007	15.686	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	5	VAL	0	0.007	0.024	18.939	0.016	0.016	0.000	0.000	0.000	0.000
18	A	6	LEU	0	-0.003	-0.009	18.521	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	7	ALA	0	0.011	0.004	20.541	0.009	0.009	0.000	0.000	0.000	0.000
20	A	8	THR	0	-0.060	-0.048	22.551	0.015	0.015	0.000	0.000	0.000	0.000
21	A	9	GLY	0	0.131	0.061	25.206	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	10	ASN	0	-0.095	-0.041	26.093	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	11	VAL	0	0.129	0.052	26.469	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	12	GLY	0	0.001	0.006	26.972	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	13	LYS	1	0.866	0.916	21.846	0.005	0.005	0.000	0.000	0.000	0.000
26	A	14	VAL	0	0.043	0.031	22.115	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	15	ARG	1	0.937	0.962	22.772	0.047	0.047	0.000	0.000	0.000	0.000
28	A	16	GLU	-1	-0.856	-0.902	20.467	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	17	LEU	0	0.026	0.000	15.497	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	18	ALA	0	0.009	-0.002	18.524	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	19	SER	0	-0.017	-0.020	20.188	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	20	LEU	0	-0.060	-0.028	16.555	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	21	LEU	0	0.013	-0.005	13.009	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	22	SER	0	-0.034	-0.001	16.091	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	23	ASP	-1	-0.960	-0.966	15.303	-0.261	-0.261	0.000	0.000	0.000	0.000
36	A	24	PHE	0	-0.009	-0.007	10.035	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	25	GLY	0	-0.001	-0.002	14.281	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	26	LEU	0	-0.057	-0.022	12.535	0.009	0.009	0.000	0.000	0.000	0.000
39	A	27	ASP	-1	-0.839	-0.906	17.033	-0.129	-0.129	0.000	0.000	0.000	0.000
40	A	28	ILE	0	-0.012	-0.003	16.720	0.005	0.005	0.000	0.000	0.000	0.000
41	A	29	VAL	0	0.002	-0.007	20.760	0.015	0.015	0.000	0.000	0.000	0.000
42	A	30	ALA	0	0.018	0.024	23.343	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	31	GLN	0	-0.012	-0.024	24.558	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	32	THR	0	0.038	0.019	26.113	0.002	0.002	0.000	0.000	0.000	0.000
45	A	33	ASP	-1	-0.933	-0.962	28.209	-0.067	-0.067	0.000	0.000	0.000	0.000
46	A	34	LEU	0	-0.093	-0.052	25.110	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	35	GLY	0	0.001	0.013	29.418	0.001	0.001	0.000	0.000	0.000	0.000
48	A	36	VAL	0	-0.038	-0.015	26.337	0.003	0.003	0.000	0.000	0.000	0.000
49	A	37	ASP	-1	-0.864	-0.923	29.549	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	38	SER	0	-0.067	-0.060	28.508	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	39	ALA	0	-0.006	0.009	26.134	0.001	0.001	0.000	0.000	0.000	0.000
52	A	40	GLU	-1	-0.879	-0.941	28.145	0.024	0.024	0.000	0.000	0.000	0.000
53	A	41	GLU	-1	-0.923	-0.953	25.929	0.032	0.032	0.000	0.000	0.000	0.000
54	A	42	THR	0	-0.005	-0.015	26.720	0.003	0.003	0.000	0.000	0.000	0.000
55	A	43	GLY	0	-0.012	0.002	23.624	0.005	0.005	0.000	0.000	0.000	0.000
56	A	44	LEU	0	-0.011	-0.010	24.036	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	45	THR	0	-0.047	-0.059	20.080	0.014	0.014	0.000	0.000	0.000	0.000
58	A	46	PHE	0	0.016	0.012	19.118	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	47	ILE	0	0.014	0.003	13.241	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	48	GLU	-1	-0.838	-0.894	17.251	0.125	0.125	0.000	0.000	0.000	0.000
61	A	49	ASN	0	0.012	-0.009	19.638	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	50	ALA	0	-0.006	0.009	17.134	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	51	ILE	0	0.005	-0.014	14.341	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	52	LEU	0	-0.027	-0.006	17.866	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	53	LYS	1	0.811	0.905	21.213	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	54	ALA	0	-0.004	-0.003	17.463	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	55	ARG	1	0.909	0.945	17.599	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	56	HIS	0	-0.039	-0.018	20.743	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	57	ALA	0	0.049	0.021	21.678	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	58	ALA	0	0.004	0.014	19.564	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	59	LYS	1	0.825	0.901	21.670	0.038	0.038	0.000	0.000	0.000	0.000
72	A	60	VAL	0	-0.034	-0.015	24.571	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	61	THR	0	-0.028	-0.036	23.785	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	62	ALA	0	-0.049	-0.008	23.591	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	63	LEU	0	-0.039	-0.003	20.811	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	64	PRO	0	0.011	0.009	15.478	0.017	0.017	0.000	0.000	0.000	0.000
77	A	65	ALA	0	-0.001	0.001	16.634	0.013	0.013	0.000	0.000	0.000	0.000
78	A	66	ILE	0	-0.003	0.005	13.964	0.002	0.002	0.000	0.000	0.000	0.000
79	A	67	ALA	0	0.004	0.008	16.314	0.008	0.008	0.000	0.000	0.000	0.000
80	A	68	ASP	-1	-0.811	-0.891	16.771	0.008	0.008	0.000	0.000	0.000	0.000
81	A	69	ASP	-1	-0.752	-0.873	18.786	0.058	0.058	0.000	0.000	0.000	0.000
82	A	70	SER	0	-0.048	-0.027	19.971	0.012	0.012	0.000	0.000	0.000	0.000
83	A	71	GLY	0	-0.009	-0.003	22.364	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	72	LEU	0	-0.030	-0.003	24.168	0.005	0.005	0.000	0.000	0.000	0.000
85	A	73	ALA	0	-0.033	-0.011	24.269	0.000	0.000	0.000	0.000	0.000	0.000
86	A	74	VAL	0	0.035	-0.003	26.262	0.002	0.002	0.000	0.000	0.000	0.000
87	A	75	ASP	-1	-0.884	-0.940	26.196	0.107	0.107	0.000	0.000	0.000	0.000
88	A	76	VAL	0	-0.001	-0.005	28.801	0.001	0.001	0.000	0.000	0.000	0.000
89	A	77	LEU	0	-0.048	-0.021	31.397	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	78	GLY	0	-0.007	-0.003	29.127	0.000	0.000	0.000	0.000	0.000	0.000
91	A	79	GLY	0	-0.009	-0.002	26.447	0.007	0.007	0.000	0.000	0.000	0.000
92	A	80	ALA	0	-0.012	0.013	27.197	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	81	PRO	0	0.040	-0.010	29.826	0.001	0.001	0.000	0.000	0.000	0.000
94	A	82	GLY	0	0.063	0.044	25.900	0.000	0.000	0.000	0.000	0.000	0.000
95	A	83	ILE	0	0.009	0.022	23.986	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	84	TYR	0	0.002	-0.006	26.561	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	85	SER	0	-0.019	-0.030	27.536	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	86	ALA	0	0.047	0.028	29.615	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	87	ARG	1	0.961	0.993	29.447	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	88	TYR	0	0.033	0.029	33.203	0.001	0.001	0.000	0.000	0.000	0.000
101	A	89	SER	0	-0.085	-0.073	34.734	0.000	0.000	0.000	0.000	0.000	0.000
102	A	90	GLY	0	-0.021	-0.005	37.306	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	91	GLU	-1	-0.911	-0.955	38.580	0.015	0.015	0.000	0.000	0.000	0.000
104	A	92	ASP	-1	-0.864	-0.937	40.626	0.012	0.012	0.000	0.000	0.000	0.000
105	A	93	ALA	0	-0.079	-0.003	36.853	0.000	0.000	0.000	0.000	0.000	0.000
106	A	94	THR	0	0.043	0.007	38.036	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	95	ASP	-1	-0.780	-0.906	34.154	0.020	0.020	0.000	0.000	0.000	0.000
108	A	96	GLN	0	0.036	0.018	36.517	0.003	0.003	0.000	0.000	0.000	0.000
109	A	97	LYS	1	0.855	0.916	39.550	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	98	ASN	0	0.014	0.020	34.426	0.002	0.002	0.000	0.000	0.000	0.000
111	A	99	LEU	0	0.021	0.007	35.858	0.003	0.003	0.000	0.000	0.000	0.000
112	A	100	GLN	0	0.004	-0.002	36.973	0.001	0.001	0.000	0.000	0.000	0.000
113	A	101	LYS	1	0.882	0.958	37.369	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	102	LEU	0	-0.023	0.003	32.626	0.002	0.002	0.000	0.000	0.000	0.000
115	A	103	LEU	0	0.017	0.004	36.885	0.002	0.002	0.000	0.000	0.000	0.000
116	A	104	GLU	-1	-0.845	-0.899	39.377	0.031	0.031	0.000	0.000	0.000	0.000
117	A	105	THR	0	-0.082	-0.060	36.758	0.001	0.001	0.000	0.000	0.000	0.000
118	A	106	MET	0	-0.002	0.005	33.706	0.002	0.002	0.000	0.000	0.000	0.000
119	A	107	LYS	1	0.838	0.928	38.593	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	108	ASP	-1	-0.898	-0.953	41.972	0.035	0.035	0.000	0.000	0.000	0.000
121	A	109	VAL	0	-0.061	-0.015	35.882	0.001	0.001	0.000	0.000	0.000	0.000
122	A	110	PRO	0	0.031	0.011	38.753	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	111	ASP	-1	-0.782	-0.897	37.815	0.043	0.043	0.000	0.000	0.000	0.000
124	A	112	ASP	-1	-0.934	-0.948	35.852	0.057	0.057	0.000	0.000	0.000	0.000
125	A	113	GLN	0	-0.063	-0.037	33.879	0.005	0.005	0.000	0.000	0.000	0.000
126	A	114	ARG	1	0.795	0.883	33.692	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	115	GLN	0	-0.017	-0.004	28.170	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	116	ALA	0	0.035	0.015	27.494	0.001	0.001	0.000	0.000	0.000	0.000
129	A	117	ARG	1	0.915	0.952	18.943	-0.142	-0.142	0.000	0.000	0.000	0.000
130	A	118	PHE	0	0.008	0.023	23.580	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	119	HIS	0	0.048	0.012	19.368	0.020	0.020	0.000	0.000	0.000	0.000
132	A	120	CYS	0	-0.088	-0.037	18.152	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	121	VAL	0	0.016	0.014	14.211	0.015	0.015	0.000	0.000	0.000	0.000
134	A	122	LEU	0	0.022	0.016	12.394	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	123	VAL	0	-0.026	-0.026	12.395	0.054	0.054	0.000	0.000	0.000	0.000
136	A	124	TYR	0	0.003	-0.028	10.472	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	125	LEU	0	-0.020	0.003	11.649	0.022	0.022	0.000	0.000	0.000	0.000
138	A	126	ARG	1	0.840	0.891	7.844	0.526	0.526	0.000	0.000	0.000	0.000
139	A	127	HIS	0	0.046	0.012	14.684	0.014	0.014	0.000	0.000	0.000	0.000
140	A	128	ALA	0	0.018	0.012	17.666	0.020	0.020	0.000	0.000	0.000	0.000
141	A	129	GLU	-1	-0.844	-0.918	19.229	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	130	ASP	-1	-0.836	-0.884	12.576	-0.125	-0.125	0.000	0.000	0.000	0.000
143	A	131	PRO	0	0.005	-0.006	12.896	0.036	0.036	0.000	0.000	0.000	0.000
144	A	132	THR	0	-0.081	-0.034	8.769	0.055	0.055	0.000	0.000	0.000	0.000
145	A	133	PRO	0	0.032	0.029	9.462	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	134	LEU	0	-0.004	0.005	5.304	0.320	0.320	0.000	0.000	0.000	0.000
147	A	135	VAL	0	0.008	-0.001	7.994	-0.178	-0.178	0.000	0.000	0.000	0.000
148	A	136	CYS	0	-0.052	-0.007	8.486	0.029	0.029	0.000	0.000	0.000	0.000
149	A	137	HIS	0	-0.020	-0.023	10.722	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	138	GLY	0	0.023	0.025	13.369	0.010	0.010	0.000	0.000	0.000	0.000
151	A	139	SER	0	-0.060	-0.040	15.719	0.001	0.001	0.000	0.000	0.000	0.000
152	A	140	TRP	0	0.048	0.009	18.730	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	141	PRO	0	-0.003	-0.003	21.669	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	142	GLY	0	0.039	0.014	24.492	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	143	VAL	0	-0.039	-0.013	28.190	0.005	0.005	0.000	0.000	0.000	0.000
156	A	144	ILE	0	-0.037	-0.017	30.702	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	145	THR	0	-0.006	-0.005	33.767	0.001	0.001	0.000	0.000	0.000	0.000
158	A	146	ARG	1	0.822	0.884	37.101	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	147	GLU	-1	-0.876	-0.939	40.349	0.030	0.030	0.000	0.000	0.000	0.000
160	A	148	PRO	0	-0.016	-0.003	38.844	0.001	0.001	0.000	0.000	0.000	0.000
161	A	149	ALA	0	0.016	0.020	38.376	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	150	GLY	0	0.054	0.025	37.528	0.001	0.001	0.000	0.000	0.000	0.000
163	A	151	THR	0	-0.041	-0.036	38.390	0.001	0.001	0.000	0.000	0.000	0.000
164	A	152	GLY	0	-0.009	0.006	34.894	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	153	GLY	0	-0.058	-0.034	31.417	0.002	0.002	0.000	0.000	0.000	0.000
166	A	154	PHE	0	-0.029	-0.021	27.043	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	155	GLY	0	0.009	0.007	31.590	0.004	0.004	0.000	0.000	0.000	0.000
168	A	156	TYR	0	-0.056	-0.065	30.262	0.000	0.000	0.000	0.000	0.000	0.000
169	A	157	ASP	-1	-0.716	-0.839	29.533	0.028	0.028	0.000	0.000	0.000	0.000
170	A	158	PRO	0	0.022	-0.004	32.111	0.002	0.002	0.000	0.000	0.000	0.000
171	A	159	ILE	0	0.004	0.017	33.973	0.000	0.000	0.000	0.000	0.000	0.000
172	A	160	PHE	0	-0.034	0.006	26.098	0.003	0.003	0.000	0.000	0.000	0.000
173	A	161	PHE	0	0.070	0.029	31.683	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	162	VAL	0	0.038	0.009	27.513	0.006	0.006	0.000	0.000	0.000	0.000
175	A	163	PRO	0	-0.005	-0.009	29.305	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	164	SER	0	-0.085	-0.066	27.848	0.000	0.000	0.000	0.000	0.000	0.000
177	A	165	GLU	-1	-0.891	-0.925	28.294	0.038	0.038	0.000	0.000	0.000	0.000
178	A	166	GLY	0	-0.054	-0.016	31.781	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	167	LYS	1	0.854	0.928	33.556	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	168	THR	0	-0.009	-0.016	32.976	0.003	0.003	0.000	0.000	0.000	0.000
181	A	169	ALA	0	0.001	0.000	29.497	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	170	ALA	0	-0.060	-0.013	31.139	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	171	GLU	-1	-0.854	-0.934	34.093	0.021	0.021	0.000	0.000	0.000	0.000
184	A	172	LEU	0	-0.056	0.011	28.779	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	173	THR	0	-0.008	-0.034	32.053	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	174	ARG	1	0.860	0.903	29.359	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	175	GLU	-1	-0.893	-0.935	27.514	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	176	GLU	-1	-0.745	-0.836	26.718	0.015	0.015	0.000	0.000	0.000	0.000
189	A	177	LYS	1	0.801	0.885	26.195	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	178	SER	0	-0.035	-0.050	23.753	0.007	0.007	0.000	0.000	0.000	0.000
191	A	179	ALA	0	-0.028	0.005	22.153	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	180	ILE	0	0.005	0.008	21.814	0.005	0.005	0.000	0.000	0.000	0.000
193	A	181	SER	0	-0.028	0.005	22.181	0.010	0.010	0.000	0.000	0.000	0.000
194	A	182	HIS	0	0.029	0.007	19.462	0.000	0.000	0.000	0.000	0.000	0.000
195	A	183	ARG	1	0.832	0.866	18.196	0.034	0.034	0.000	0.000	0.000	0.000
196	A	184	GLY	0	0.066	0.043	17.708	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	185	GLN	0	-0.098	-0.061	15.981	0.003	0.003	0.000	0.000	0.000	0.000
198	A	186	ALA	0	0.011	0.002	13.770	0.000	0.000	0.000	0.000	0.000	0.000
199	A	187	LEU	0	0.001	-0.001	12.813	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	188	LYS	1	0.963	0.992	12.908	-0.104	-0.104	0.000	0.000	0.000	0.000
201	A	189	LEU	0	-0.031	-0.012	9.232	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	190	LEU	0	0.018	0.002	8.436	-0.100	-0.100	0.000	0.000	0.000	0.000
203	A	191	LEU	0	-0.018	-0.016	8.847	-0.176	-0.176	0.000	0.000	0.000	0.000
204	A	192	ASP	-1	-0.903	-0.943	6.783	0.069	0.069	0.000	0.000	0.000	0.000
205	A	193	ALA	0	0.001	-0.007	3.971	-0.115	0.040	-0.001	-0.018	-0.136	0.000
206	A	194	LEU	0	-0.043	-0.016	3.758	-1.753	-1.525	0.002	-0.112	-0.118	-0.001
207	A	195	ARG	1	0.884	0.953	6.168	0.004	0.004	0.000	0.000	0.000	0.000
208	A	196	ASN	0	-0.067	-0.039	4.557	-0.027	0.088	-0.001	-0.073	-0.040	0.000
209	A	197	GLY	0	0.038	0.023	2.091	-1.953	-15.132	26.891	-7.508	-6.205	-0.041

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Interactive mode: IFIE and PIEDA for fragment #1(A:-11:SER)