FMO DATABASE

FMODB ID: 3JLVL

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2207252.712487
FMO2-HF: Nuclear repulsion	2129099.475566
FMO2-HF: Total energy	-78153.236921
FMO2-MP2: Total energy	-78383.5559

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.
-11.565	-9.464	7.533	-4.31	-5.322	-0.024

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 : 0.029 / q_NPA : 0.006

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	0.050	0.024	3.860	-1.356	-0.072	-0.010	-0.583	-0.691	0.003
4	A	-8	ARG	1	0.829	0.869	6.470	0.925	0.925	0.000	0.000	0.000	0.000
5	A	-7	DGL	-1	-0.761	-0.844	9.461	-0.713	-0.713	0.000	0.000	0.000	0.000
6	A	-6	ASN	0	0.026	0.014	6.975	0.392	0.392	0.000	0.000	0.000	0.000
7	A	-5	LEU	0	0.037	0.021	8.571	0.025	0.025	0.000	0.000	0.000	0.000
8	A	-4	TYR	0	-0.001	0.012	12.007	0.006	0.006	0.000	0.000	0.000	0.000
9	A	-3	PHE	0	0.012	-0.007	9.936	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	-2	GLN	0	-0.025	-0.015	15.751	0.024	0.024	0.000	0.000	0.000	0.000
11	A	-1	GLY	0	-0.009	-0.012	18.764	0.030	0.030	0.000	0.000	0.000	0.000
12	A	0	HIS	0	-0.034	0.009	20.758	0.018	0.018	0.000	0.000	0.000	0.000
13	A	1	MET	0	-0.021	-0.015	18.931	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	2	GLN	0	-0.039	-0.015	16.158	0.017	0.017	0.000	0.000	0.000	0.000
15	A	3	LYS	1	0.851	0.918	18.559	0.199	0.199	0.000	0.000	0.000	0.000
16	A	4	VAL	0	-0.015	-0.006	15.883	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	5	VAL	0	0.009	0.021	19.153	0.021	0.021	0.000	0.000	0.000	0.000
18	A	6	LEU	0	-0.010	-0.009	18.434	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	7	ALA	0	0.021	0.008	20.242	0.019	0.019	0.000	0.000	0.000	0.000
20	A	8	THR	0	-0.073	-0.051	22.169	0.019	0.019	0.000	0.000	0.000	0.000
21	A	9	GLY	0	0.125	0.053	24.875	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	10	ASN	0	-0.055	-0.022	25.853	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	11	VAL	0	0.096	0.031	26.030	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	12	GLY	0	-0.009	0.005	26.848	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	13	LYS	1	0.862	0.902	21.419	0.083	0.083	0.000	0.000	0.000	0.000
26	A	14	VAL	0	0.023	0.024	21.690	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	15	ARG	1	0.947	0.969	22.545	0.097	0.097	0.000	0.000	0.000	0.000
28	A	16	GLU	-1	-0.830	-0.884	19.996	-0.159	-0.159	0.000	0.000	0.000	0.000
29	A	17	LEU	0	0.034	0.009	15.350	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	18	ALA	0	0.037	0.011	18.104	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	19	SER	0	-0.046	-0.023	20.054	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	20	LEU	0	-0.050	-0.020	16.027	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	21	LEU	0	-0.004	-0.001	12.682	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	22	SER	0	-0.022	-0.013	15.863	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	23	ASP	-1	-0.946	-0.963	15.477	-0.385	-0.385	0.000	0.000	0.000	0.000
36	A	24	PHE	0	-0.007	-0.006	9.297	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	25	GLY	0	0.025	0.009	14.061	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	26	LEU	0	-0.059	-0.031	12.476	0.007	0.007	0.000	0.000	0.000	0.000
39	A	27	ASP	-1	-0.845	-0.909	16.964	-0.195	-0.195	0.000	0.000	0.000	0.000
40	A	28	ILE	0	-0.009	-0.006	16.557	0.009	0.009	0.000	0.000	0.000	0.000
41	A	29	VAL	0	-0.010	-0.006	20.604	0.023	0.023	0.000	0.000	0.000	0.000
42	A	30	ALA	0	-0.003	0.006	23.032	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	31	GLN	0	-0.031	-0.041	24.419	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	32	THR	0	0.010	0.002	26.003	0.006	0.006	0.000	0.000	0.000	0.000
45	A	33	ASP	-1	-0.895	-0.948	27.804	-0.120	-0.120	0.000	0.000	0.000	0.000
46	A	34	LEU	0	-0.065	-0.028	24.934	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	35	GLY	0	-0.015	0.004	29.175	0.002	0.002	0.000	0.000	0.000	0.000
48	A	36	VAL	0	-0.036	-0.013	26.529	0.005	0.005	0.000	0.000	0.000	0.000
49	A	37	ASP	-1	-0.860	-0.915	29.546	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	38	SER	0	-0.037	-0.038	28.172	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	39	ALA	0	0.002	0.016	25.598	0.003	0.003	0.000	0.000	0.000	0.000
52	A	40	GLU	-1	-0.880	-0.940	27.578	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	41	GLU	-1	-0.872	-0.918	25.849	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	42	THR	0	-0.040	-0.046	27.031	0.006	0.006	0.000	0.000	0.000	0.000
55	A	43	GLY	0	-0.014	0.004	23.722	0.007	0.007	0.000	0.000	0.000	0.000
56	A	44	LEU	0	-0.007	-0.020	24.318	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	45	THR	0	-0.055	-0.065	20.171	0.008	0.008	0.000	0.000	0.000	0.000
58	A	46	PHE	0	-0.004	-0.010	19.034	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	47	ILE	0	0.037	0.015	13.170	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	48	GLU	-1	-0.810	-0.859	17.247	0.089	0.089	0.000	0.000	0.000	0.000
61	A	49	ASN	0	0.043	0.011	19.904	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	50	ALA	0	-0.008	0.007	16.822	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	51	ILE	0	-0.006	-0.011	14.304	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	52	LEU	0	-0.021	-0.009	17.844	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	53	LYS	1	0.798	0.893	20.737	0.018	0.018	0.000	0.000	0.000	0.000
66	A	54	ALA	0	0.001	0.000	17.009	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	55	ARG	1	0.866	0.923	17.208	0.011	0.011	0.000	0.000	0.000	0.000
68	A	56	HIS	0	-0.026	-0.018	20.519	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	57	ALA	0	0.046	0.018	21.362	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	58	ALA	0	0.008	0.019	19.448	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	59	LYS	1	0.807	0.881	21.588	0.074	0.074	0.000	0.000	0.000	0.000
72	A	60	VAL	0	-0.027	-0.007	24.536	0.004	0.004	0.000	0.000	0.000	0.000
73	A	61	THR	0	-0.014	-0.027	23.693	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	62	ALA	0	-0.065	-0.023	23.573	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	63	LEU	0	-0.030	0.002	20.696	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	64	PRO	0	-0.004	-0.002	15.511	0.014	0.014	0.000	0.000	0.000	0.000
77	A	65	ALA	0	-0.009	0.001	16.395	0.020	0.020	0.000	0.000	0.000	0.000
78	A	66	ILE	0	-0.010	0.005	13.779	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	67	ALA	0	0.005	0.007	15.917	0.036	0.036	0.000	0.000	0.000	0.000
80	A	68	ASP	-1	-0.789	-0.876	16.295	-0.112	-0.112	0.000	0.000	0.000	0.000
81	A	69	ASP	-1	-0.757	-0.869	18.360	0.012	0.012	0.000	0.000	0.000	0.000
82	A	70	SER	0	-0.030	-0.022	19.604	0.002	0.002	0.000	0.000	0.000	0.000
83	A	71	GLY	0	-0.013	-0.003	22.070	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	72	LEU	0	-0.043	-0.008	24.152	0.002	0.002	0.000	0.000	0.000	0.000
85	A	73	ALA	0	-0.028	-0.003	24.269	0.002	0.002	0.000	0.000	0.000	0.000
86	A	74	VAL	0	0.049	0.004	26.298	0.002	0.002	0.000	0.000	0.000	0.000
87	A	75	ASP	-1	-0.907	-0.946	25.720	0.107	0.107	0.000	0.000	0.000	0.000
88	A	76	VAL	0	-0.010	-0.007	28.469	0.003	0.003	0.000	0.000	0.000	0.000
89	A	77	LEU	0	-0.035	-0.018	31.075	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	78	GLY	0	-0.003	0.002	28.981	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	79	GLY	0	-0.011	-0.003	26.122	0.008	0.008	0.000	0.000	0.000	0.000
92	A	80	ALA	0	-0.007	0.001	26.831	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	81	PRO	0	0.031	-0.006	29.553	0.001	0.001	0.000	0.000	0.000	0.000
94	A	82	GLY	0	0.075	0.053	25.586	0.000	0.000	0.000	0.000	0.000	0.000
95	A	83	ILE	0	-0.003	0.025	23.983	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	84	TYR	0	0.013	0.005	26.497	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	85	SER	0	-0.024	-0.024	27.289	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	86	ALA	0	0.039	0.023	29.347	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	87	ARG	1	0.890	0.936	28.534	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	88	TYR	0	0.016	0.011	32.977	0.003	0.003	0.000	0.000	0.000	0.000
101	A	89	SER	0	-0.059	-0.060	34.668	0.002	0.002	0.000	0.000	0.000	0.000
102	A	90	GLY	0	-0.028	-0.003	37.296	0.000	0.000	0.000	0.000	0.000	0.000
103	A	91	GLU	-1	-0.871	-0.940	38.267	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	92	ASP	-1	-0.897	-0.953	40.678	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	93	ALA	0	-0.059	0.003	36.284	0.000	0.000	0.000	0.000	0.000	0.000
106	A	94	THR	0	0.032	0.001	37.279	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	95	ASP	-1	-0.793	-0.901	33.689	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	96	GLN	0	0.037	0.018	36.053	0.003	0.003	0.000	0.000	0.000	0.000
109	A	97	LYS	1	0.839	0.911	39.373	0.000	0.000	0.000	0.000	0.000	0.000
110	A	98	ASN	0	-0.004	0.011	34.174	0.006	0.006	0.000	0.000	0.000	0.000
111	A	99	LEU	0	0.028	0.012	35.534	0.005	0.005	0.000	0.000	0.000	0.000
112	A	100	GLN	0	0.016	0.002	36.645	0.002	0.002	0.000	0.000	0.000	0.000
113	A	101	LYS	1	0.881	0.960	37.297	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	102	LEU	0	-0.021	0.008	32.355	0.003	0.003	0.000	0.000	0.000	0.000
115	A	103	LEU	0	0.004	0.003	36.715	0.003	0.003	0.000	0.000	0.000	0.000
116	A	104	GLU	-1	-0.858	-0.909	39.265	0.026	0.026	0.000	0.000	0.000	0.000
117	A	105	THR	0	-0.078	-0.059	36.263	0.002	0.002	0.000	0.000	0.000	0.000
118	A	106	MET	0	0.013	0.017	33.632	0.004	0.004	0.000	0.000	0.000	0.000
119	A	107	LYS	1	0.834	0.934	38.616	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	108	ASP	-1	-0.892	-0.957	42.174	0.032	0.032	0.000	0.000	0.000	0.000
121	A	109	VAL	0	-0.055	-0.008	36.143	0.002	0.002	0.000	0.000	0.000	0.000
122	A	110	PRO	0	0.026	0.009	38.981	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	111	ASP	-1	-0.785	-0.888	37.903	0.038	0.038	0.000	0.000	0.000	0.000
124	A	112	ASP	-1	-0.902	-0.929	36.070	0.058	0.058	0.000	0.000	0.000	0.000
125	A	113	GLN	0	-0.076	-0.045	34.027	0.006	0.006	0.000	0.000	0.000	0.000
126	A	114	ARG	1	0.815	0.891	33.951	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	115	GLN	0	-0.032	-0.019	28.392	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	116	ALA	0	0.034	0.014	27.500	0.001	0.001	0.000	0.000	0.000	0.000
129	A	117	ARG	1	0.906	0.943	18.911	-0.134	-0.134	0.000	0.000	0.000	0.000
130	A	118	PHE	0	0.021	0.032	23.465	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	119	HIS	0	0.054	0.014	19.473	0.014	0.014	0.000	0.000	0.000	0.000
132	A	120	CYS	0	-0.083	-0.031	17.828	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	121	VAL	0	0.007	0.005	14.460	0.002	0.002	0.000	0.000	0.000	0.000
134	A	122	LEU	0	0.040	0.024	11.946	0.000	0.000	0.000	0.000	0.000	0.000
135	A	123	VAL	0	-0.049	-0.028	11.939	0.028	0.028	0.000	0.000	0.000	0.000
136	A	124	TYR	0	-0.010	-0.030	10.298	0.004	0.004	0.000	0.000	0.000	0.000
137	A	125	LEU	0	-0.029	0.011	11.306	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	126	ARG	1	0.810	0.865	7.838	0.824	0.824	0.000	0.000	0.000	0.000
139	A	127	HIS	0	0.036	0.008	14.477	0.032	0.032	0.000	0.000	0.000	0.000
140	A	128	ALA	0	0.057	0.035	17.561	0.014	0.014	0.000	0.000	0.000	0.000
141	A	129	GLU	-1	-0.832	-0.905	19.627	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	130	ASP	-1	-0.815	-0.872	12.873	-0.262	-0.262	0.000	0.000	0.000	0.000
143	A	131	PRO	0	0.003	-0.009	13.415	0.028	0.028	0.000	0.000	0.000	0.000
144	A	132	THR	0	-0.091	-0.047	9.138	0.085	0.085	0.000	0.000	0.000	0.000
145	A	133	PRO	0	0.022	0.023	9.592	-0.133	-0.133	0.000	0.000	0.000	0.000
146	A	134	LEU	0	0.000	0.013	4.807	0.246	0.246	0.000	0.000	0.000	0.000
147	A	135	VAL	0	-0.022	-0.022	7.721	0.014	0.014	0.000	0.000	0.000	0.000
148	A	136	CYS	0	-0.044	-0.005	7.984	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	137	HIS	0	-0.006	-0.013	10.428	0.011	0.011	0.000	0.000	0.000	0.000
150	A	138	GLY	0	0.026	0.024	13.212	0.017	0.017	0.000	0.000	0.000	0.000
151	A	139	SER	0	-0.077	-0.045	15.476	0.012	0.012	0.000	0.000	0.000	0.000
152	A	140	TRP	0	0.045	0.008	18.796	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	141	PRO	0	-0.001	-0.007	21.741	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	142	GLY	0	0.036	0.009	24.511	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	143	VAL	0	-0.057	-0.025	28.297	0.008	0.008	0.000	0.000	0.000	0.000
156	A	144	ILE	0	-0.011	-0.003	30.708	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	145	THR	0	-0.018	-0.016	33.813	0.002	0.002	0.000	0.000	0.000	0.000
158	A	146	ARG	1	0.801	0.862	37.265	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	147	GLU	-1	-0.852	-0.927	40.481	0.020	0.020	0.000	0.000	0.000	0.000
160	A	148	PRO	0	-0.025	-0.005	38.966	0.001	0.001	0.000	0.000	0.000	0.000
161	A	149	ALA	0	0.022	0.022	38.357	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	150	GLY	0	0.052	0.031	37.251	0.000	0.000	0.000	0.000	0.000	0.000
163	A	151	THR	0	-0.041	-0.036	38.082	0.001	0.001	0.000	0.000	0.000	0.000
164	A	152	GLY	0	-0.008	0.011	34.770	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	153	GLY	0	-0.023	-0.018	30.929	0.003	0.003	0.000	0.000	0.000	0.000
166	A	154	PHE	0	-0.047	-0.032	26.185	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	155	GLY	0	0.006	0.002	31.070	0.003	0.003	0.000	0.000	0.000	0.000
168	A	156	TYR	0	-0.042	-0.060	29.837	0.002	0.002	0.000	0.000	0.000	0.000
169	A	157	ASP	-1	-0.725	-0.841	29.181	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	158	PRO	0	0.016	-0.004	31.853	0.002	0.002	0.000	0.000	0.000	0.000
171	A	159	ILE	0	0.006	0.018	33.915	0.001	0.001	0.000	0.000	0.000	0.000
172	A	160	PHE	0	-0.025	0.010	26.178	0.005	0.005	0.000	0.000	0.000	0.000
173	A	161	PHE	0	0.062	0.025	31.486	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	162	VAL	0	0.030	0.008	27.428	0.006	0.006	0.000	0.000	0.000	0.000
175	A	163	PRO	0	-0.025	-0.023	29.269	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	164	SER	0	-0.072	-0.059	27.625	0.001	0.001	0.000	0.000	0.000	0.000
177	A	165	GLU	-1	-0.865	-0.910	27.724	0.013	0.013	0.000	0.000	0.000	0.000
178	A	166	GLY	0	-0.049	-0.020	31.455	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	167	LYS	1	0.839	0.922	33.023	0.000	0.000	0.000	0.000	0.000	0.000
180	A	168	THR	0	0.002	-0.018	32.839	0.002	0.002	0.000	0.000	0.000	0.000
181	A	169	ALA	0	-0.016	-0.015	29.078	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	170	ALA	0	-0.057	-0.013	30.655	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	171	GLU	-1	-0.874	-0.939	33.680	0.002	0.002	0.000	0.000	0.000	0.000
184	A	172	LEU	0	-0.050	0.007	28.274	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	173	THR	0	-0.011	-0.040	31.761	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	174	ARG	1	0.847	0.901	29.233	0.029	0.029	0.000	0.000	0.000	0.000
187	A	175	GLU	-1	-0.895	-0.940	27.121	-0.061	-0.061	0.000	0.000	0.000	0.000
188	A	176	GLU	-1	-0.749	-0.833	26.303	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	177	LYS	1	0.809	0.897	25.773	0.020	0.020	0.000	0.000	0.000	0.000
190	A	178	SER	0	-0.011	-0.027	23.293	0.004	0.004	0.000	0.000	0.000	0.000
191	A	179	ALA	0	-0.012	0.002	21.745	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	180	ILE	0	0.005	0.009	21.275	0.002	0.002	0.000	0.000	0.000	0.000
193	A	181	SER	0	-0.036	0.005	21.262	0.008	0.008	0.000	0.000	0.000	0.000
194	A	182	HIS	0	0.020	0.005	18.958	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	183	ARG	1	0.823	0.856	17.493	0.130	0.130	0.000	0.000	0.000	0.000
196	A	184	GLY	0	0.068	0.042	17.061	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	185	GLN	0	-0.102	-0.068	15.483	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	186	ALA	0	0.018	0.013	13.167	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	187	LEU	0	-0.004	-0.004	12.214	-0.075	-0.075	0.000	0.000	0.000	0.000
200	A	188	LYS	1	0.952	0.981	12.551	-0.046	-0.046	0.000	0.000	0.000	0.000
201	A	189	LEU	0	-0.019	-0.011	9.076	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	190	LEU	0	0.017	0.000	7.765	-0.218	-0.218	0.000	0.000	0.000	0.000
203	A	191	LEU	0	-0.009	-0.013	8.313	-0.263	-0.263	0.000	0.000	0.000	0.000
204	A	192	ASP	-1	-0.903	-0.933	6.733	-0.137	-0.137	0.000	0.000	0.000	0.000
205	A	193	ALA	0	0.006	-0.007	3.823	-0.447	-0.244	0.001	-0.033	-0.171	0.000
206	A	194	LEU	0	-0.031	-0.011	3.799	-1.961	-1.785	0.002	-0.126	-0.052	-0.001
207	A	195	ARG	1	0.903	0.953	6.026	0.543	0.543	0.000	0.000	0.000	0.000
208	A	196	ASN	0	-0.090	-0.047	4.648	0.310	0.382	-0.001	-0.038	-0.032	0.000
209	A	197	GLY	0	0.013	0.012	2.310	-8.606	-8.240	7.541	-3.530	-4.376	-0.026

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