FMO DATABASE

FMODB ID: 3JKJL

Calculation Name: 1KEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KEZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q03133

Base Structure: X-ray

Registration Date: 2023-09-22

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3362393.841423
FMO2-HF: Nuclear repulsion	3261713.300791
FMO2-HF: Total energy	-100680.540633
FMO2-MP2: Total energy	-100972.896542

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:15:SER)

Summations of interaction energy for fragment #1(A:15: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.
-4.513	-3.03	0.009	-0.645	-0.847	0.002

Interaction energy analysis for fragmet #1(A:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.035

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	17	ALA	0	0.032	-0.004	3.822	-1.540	-0.387	-0.012	-0.534	-0.607	0.002
4	A	18	LEU	0	0.001	-0.001	6.803	0.306	0.306	0.000	0.000	0.000	0.000
5	A	19	ARG	1	0.985	1.004	5.244	-2.180	-2.180	0.000	0.000	0.000	0.000
6	A	20	ASP	-1	-0.934	-0.981	7.265	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	21	GLY	0	-0.004	0.000	8.938	0.001	0.001	0.000	0.000	0.000	0.000
8	A	22	TYR	0	-0.008	0.007	11.046	0.019	0.019	0.000	0.000	0.000	0.000
9	A	23	ARG	1	1.001	1.005	10.718	-0.503	-0.503	0.000	0.000	0.000	0.000
10	A	24	GLN	0	-0.042	-0.031	12.939	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	25	ALA	0	0.006	-0.007	14.919	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	26	GLY	0	0.069	0.028	16.835	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	27	VAL	0	-0.056	-0.020	16.989	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	28	SER	0	-0.116	-0.045	19.692	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	29	GLY	0	0.082	0.044	21.454	0.000	0.000	0.000	0.000	0.000	0.000
16	A	30	ARG	1	0.879	0.951	21.062	0.039	0.039	0.000	0.000	0.000	0.000
17	A	31	VAL	0	0.117	0.052	19.338	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	32	ARG	1	1.027	1.012	21.490	-0.095	-0.095	0.000	0.000	0.000	0.000
19	A	33	SER	0	-0.017	-0.029	23.676	0.003	0.003	0.000	0.000	0.000	0.000
20	A	34	TYR	0	-0.023	0.000	14.045	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	35	LEU	0	0.029	-0.001	19.553	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	36	ASP	-1	-0.983	-0.976	21.620	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	37	LEU	0	-0.003	-0.007	19.877	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	38	LEU	0	-0.040	0.014	16.445	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	39	ALA	0	0.039	0.020	19.506	0.009	0.009	0.000	0.000	0.000	0.000
26	A	40	GLY	0	-0.012	-0.003	22.525	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	41	LEU	0	-0.026	-0.029	16.376	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	42	SER	0	-0.037	-0.014	20.229	0.002	0.002	0.000	0.000	0.000	0.000
29	A	43	ASP	-1	-0.935	-0.978	21.022	0.015	0.015	0.000	0.000	0.000	0.000
30	A	44	PHE	0	-0.037	-0.016	21.489	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	45	ARG	1	0.898	0.966	17.121	-0.167	-0.167	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.921	-0.949	21.468	0.053	0.053	0.000	0.000	0.000	0.000
33	A	47	HIS	1	0.835	0.906	23.530	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	48	PHE	0	0.072	0.031	24.467	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	49	ASP	-1	-0.970	-1.008	28.751	0.067	0.067	0.000	0.000	0.000	0.000
36	A	50	GLY	0	0.037	0.016	31.918	0.002	0.002	0.000	0.000	0.000	0.000
37	A	51	SER	0	-0.093	-0.039	34.309	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	52	ASP	-1	-0.907	-0.959	30.458	0.051	0.051	0.000	0.000	0.000	0.000
39	A	53	GLY	0	-0.057	-0.009	31.660	0.009	0.009	0.000	0.000	0.000	0.000
40	A	54	PHE	0	0.020	-0.010	23.875	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	55	SER	0	-0.081	-0.034	27.673	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	56	LEU	0	0.047	0.018	26.195	0.008	0.008	0.000	0.000	0.000	0.000
43	A	57	ASP	-1	-1.002	-0.989	26.975	0.225	0.225	0.000	0.000	0.000	0.000
44	A	58	LEU	0	-0.033	-0.026	27.095	0.021	0.021	0.000	0.000	0.000	0.000
45	A	59	VAL	0	0.042	0.011	24.237	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.974	-0.983	27.473	0.233	0.233	0.000	0.000	0.000	0.000
47	A	61	MET	0	-0.063	-0.006	26.063	0.019	0.019	0.000	0.000	0.000	0.000
48	A	62	ALA	0	0.018	-0.016	30.268	0.005	0.005	0.000	0.000	0.000	0.000
49	A	63	ASP	-1	-0.978	-0.963	33.617	0.173	0.173	0.000	0.000	0.000	0.000
50	A	64	GLY	0	0.017	-0.006	37.111	0.004	0.004	0.000	0.000	0.000	0.000
51	A	65	PRO	0	-0.086	-0.035	40.190	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	66	GLY	0	0.073	0.037	41.660	0.008	0.008	0.000	0.000	0.000	0.000
53	A	67	GLU	-1	-1.007	-1.006	43.662	0.105	0.105	0.000	0.000	0.000	0.000
54	A	68	VAL	0	-0.021	-0.024	41.757	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	69	THR	0	-0.017	0.010	37.206	0.009	0.009	0.000	0.000	0.000	0.000
56	A	70	VAL	0	0.094	0.037	34.598	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	71	ILE	0	-0.050	-0.011	32.745	0.013	0.013	0.000	0.000	0.000	0.000
58	A	72	CYS	0	-0.017	-0.009	29.945	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	73	CYS	0	-0.015	0.018	28.699	0.010	0.010	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.003	0.002	23.359	0.015	0.015	0.000	0.000	0.000	0.000
61	A	75	GLY	0	0.009	-0.004	23.351	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	76	THR	0	-0.024	-0.032	22.245	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	77	ALA	0	0.040	0.025	19.384	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	78	ALA	0	0.024	0.006	14.057	0.019	0.019	0.000	0.000	0.000	0.000
65	A	79	ILE	0	-0.009	-0.018	14.262	0.137	0.137	0.000	0.000	0.000	0.000
66	A	80	SER	0	0.022	0.040	16.406	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	81	GLY	0	0.045	0.013	18.396	0.073	0.073	0.000	0.000	0.000	0.000
68	A	82	PRO	0	0.001	-0.002	20.832	0.010	0.010	0.000	0.000	0.000	0.000
69	A	83	HIS	0	-0.019	-0.001	17.701	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.819	-0.915	21.466	0.476	0.476	0.000	0.000	0.000	0.000
71	A	85	PHE	0	-0.023	-0.013	22.726	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	86	THR	0	0.008	-0.003	23.688	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.892	0.940	23.649	-0.478	-0.478	0.000	0.000	0.000	0.000
74	A	88	LEU	0	0.044	0.014	27.842	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	89	ALA	0	0.017	0.021	29.451	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	90	GLY	0	-0.043	-0.018	30.655	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	91	ALA	0	0.007	0.006	32.349	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	92	LEU	0	-0.035	-0.009	34.436	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	93	ARG	1	0.931	0.967	34.403	-0.240	-0.240	0.000	0.000	0.000	0.000
80	A	94	GLY	0	-0.015	-0.017	37.598	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	95	ILE	0	-0.030	0.001	39.402	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	96	ALA	0	0.019	-0.003	39.175	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	97	PRO	0	0.010	0.018	36.297	0.009	0.009	0.000	0.000	0.000	0.000
84	A	98	VAL	0	0.047	0.016	30.669	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	99	ARG	1	0.898	0.949	31.955	-0.197	-0.197	0.000	0.000	0.000	0.000
86	A	100	ALA	0	0.024	-0.003	27.127	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	101	VAL	0	0.031	0.015	27.840	0.008	0.008	0.000	0.000	0.000	0.000
88	A	102	PRO	0	0.006	-0.003	23.587	0.017	0.017	0.000	0.000	0.000	0.000
89	A	103	GLN	0	0.020	0.019	22.615	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	104	PRO	0	0.054	0.029	21.866	0.037	0.037	0.000	0.000	0.000	0.000
91	A	105	GLY	0	-0.022	-0.013	19.777	0.002	0.002	0.000	0.000	0.000	0.000
92	A	106	TYR	0	-0.069	-0.037	16.703	0.024	0.024	0.000	0.000	0.000	0.000
93	A	107	GLU	-1	-0.957	-0.976	15.099	0.690	0.690	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.957	-0.990	13.483	0.362	0.362	0.000	0.000	0.000	0.000
95	A	109	GLY	0	-0.013	-0.005	15.338	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	110	GLU	-1	-0.911	-0.955	18.494	0.277	0.277	0.000	0.000	0.000	0.000
97	A	111	PRO	0	-0.030	-0.008	19.903	0.015	0.015	0.000	0.000	0.000	0.000
98	A	112	LEU	0	-0.033	-0.013	19.364	0.027	0.027	0.000	0.000	0.000	0.000
99	A	113	PRO	0	0.042	0.031	23.442	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	114	SER	0	-0.007	0.012	26.813	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	115	SER	0	0.004	-0.033	29.613	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	116	MET	0	0.059	0.009	30.006	0.013	0.013	0.000	0.000	0.000	0.000
103	A	117	ALA	0	-0.025	-0.003	31.806	0.009	0.009	0.000	0.000	0.000	0.000
104	A	118	ALA	0	-0.020	0.007	30.507	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	119	VAL	0	-0.022	-0.001	27.107	0.006	0.006	0.000	0.000	0.000	0.000
106	A	120	ALA	0	0.010	-0.006	29.554	0.009	0.009	0.000	0.000	0.000	0.000
107	A	121	ALA	0	0.016	0.013	32.336	0.000	0.000	0.000	0.000	0.000	0.000
108	A	122	VAL	0	0.068	0.030	29.135	0.001	0.001	0.000	0.000	0.000	0.000
109	A	123	GLN	0	-0.024	-0.016	27.522	0.022	0.022	0.000	0.000	0.000	0.000
110	A	124	ALA	0	0.008	-0.002	31.323	0.004	0.004	0.000	0.000	0.000	0.000
111	A	125	ASP	-1	-0.942	-0.966	34.134	0.119	0.119	0.000	0.000	0.000	0.000
112	A	126	ALA	0	-0.039	-0.029	31.833	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	127	VAL	0	-0.001	0.001	33.719	0.002	0.002	0.000	0.000	0.000	0.000
114	A	128	ILE	0	-0.011	-0.008	35.788	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	129	ARG	1	0.912	0.972	31.803	-0.169	-0.169	0.000	0.000	0.000	0.000
116	A	130	THR	0	-0.078	-0.047	34.331	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	131	GLN	0	0.021	0.036	37.669	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	132	GLY	0	0.039	0.023	40.111	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	133	ASP	-1	-0.995	-0.994	43.678	0.102	0.102	0.000	0.000	0.000	0.000
120	A	134	LYS	1	0.937	0.984	42.161	-0.138	-0.138	0.000	0.000	0.000	0.000
121	A	135	PRO	0	-0.026	-0.028	42.888	0.003	0.003	0.000	0.000	0.000	0.000
122	A	136	PHE	0	0.019	-0.005	37.703	0.006	0.006	0.000	0.000	0.000	0.000
123	A	137	VAL	0	-0.029	-0.005	38.299	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	138	VAL	0	0.016	0.013	33.639	0.010	0.010	0.000	0.000	0.000	0.000
125	A	139	ALA	0	0.031	0.007	33.202	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	140	GLY	0	0.030	0.005	29.575	0.009	0.009	0.000	0.000	0.000	0.000
127	A	141	HIS	0	0.036	0.009	25.042	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	142	SER	0	0.015	0.012	26.566	0.009	0.009	0.000	0.000	0.000	0.000
129	A	143	ALA	0	0.048	0.007	25.039	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	144	GLY	0	0.060	0.020	26.632	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	145	ALA	0	-0.038	-0.012	27.125	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	146	LEU	0	-0.022	-0.006	28.760	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	147	MET	0	-0.021	0.003	26.680	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	148	ALA	0	0.009	0.003	30.103	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	149	TYR	0	0.016	0.002	32.126	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	150	ALA	0	-0.010	-0.007	32.808	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	151	LEU	0	0.000	0.009	31.960	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	152	ALA	0	-0.012	-0.013	34.760	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	153	THR	0	-0.048	-0.027	37.781	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.926	-0.958	36.932	0.101	0.101	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.050	-0.042	37.396	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	156	LEU	0	-0.054	0.002	40.726	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	157	ASP	-1	-0.932	-0.969	43.641	0.079	0.079	0.000	0.000	0.000	0.000
144	A	158	ARG	1	0.948	0.978	39.987	-0.107	-0.107	0.000	0.000	0.000	0.000
145	A	159	GLY	0	-0.045	-0.032	44.479	0.001	0.001	0.000	0.000	0.000	0.000
146	A	160	HIS	0	-0.070	-0.029	42.627	0.001	0.001	0.000	0.000	0.000	0.000
147	A	161	PRO	0	0.022	0.027	42.603	0.007	0.007	0.000	0.000	0.000	0.000
148	A	162	PRO	0	-0.014	0.006	39.656	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	163	ARG	1	0.945	0.951	42.379	-0.110	-0.110	0.000	0.000	0.000	0.000
150	A	164	GLY	0	0.070	0.022	41.951	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	165	VAL	0	-0.051	-0.011	37.276	0.006	0.006	0.000	0.000	0.000	0.000
152	A	166	VAL	0	0.028	0.006	35.723	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	167	LEU	0	-0.012	-0.005	34.379	0.016	0.016	0.000	0.000	0.000	0.000
154	A	168	ILE	0	0.042	0.024	30.869	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	169	ASP	-1	-0.754	-0.929	30.005	0.229	0.229	0.000	0.000	0.000	0.000
156	A	170	VAL	0	-0.050	0.002	30.639	0.010	0.010	0.000	0.000	0.000	0.000
157	A	171	TYR	0	0.003	-0.009	29.662	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	172	PRO	0	-0.052	-0.006	31.239	0.001	0.001	0.000	0.000	0.000	0.000
159	A	173	PRO	0	0.071	0.019	30.710	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	174	GLY	0	-0.067	-0.027	33.077	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	175	HIS	0	-0.030	-0.003	35.649	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	176	GLN	0	0.002	-0.004	33.342	0.002	0.002	0.000	0.000	0.000	0.000
163	A	177	ASP	-1	-0.931	-0.970	32.503	0.090	0.090	0.000	0.000	0.000	0.000
164	A	178	ALA	0	-0.012	-0.023	31.174	0.006	0.006	0.000	0.000	0.000	0.000
165	A	179	MET	0	-0.014	0.016	30.613	0.004	0.004	0.000	0.000	0.000	0.000
166	A	180	ASN	0	0.071	0.025	27.834	0.024	0.024	0.000	0.000	0.000	0.000
167	A	181	ALA	0	-0.028	-0.009	26.544	0.016	0.016	0.000	0.000	0.000	0.000
168	A	182	TRP	0	0.064	0.023	25.584	0.014	0.014	0.000	0.000	0.000	0.000
169	A	183	LEU	0	0.029	0.018	25.215	0.012	0.012	0.000	0.000	0.000	0.000
170	A	184	GLU	-1	-0.904	-0.940	20.101	0.342	0.342	0.000	0.000	0.000	0.000
171	A	185	GLU	-1	-1.013	-1.021	20.598	0.148	0.148	0.000	0.000	0.000	0.000
172	A	186	LEU	0	-0.023	0.005	21.527	0.004	0.004	0.000	0.000	0.000	0.000
173	A	187	THR	0	0.027	-0.009	17.577	0.038	0.038	0.000	0.000	0.000	0.000
174	A	188	ALA	0	-0.033	-0.008	16.276	0.065	0.065	0.000	0.000	0.000	0.000
175	A	189	THR	0	-0.120	-0.062	16.025	0.027	0.027	0.000	0.000	0.000	0.000
176	A	190	LEU	0	-0.005	0.014	18.317	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	191	PHE	0	-0.086	-0.055	9.812	0.133	0.133	0.000	0.000	0.000	0.000
178	A	192	ASP	-1	-0.943	-0.981	14.308	0.730	0.730	0.000	0.000	0.000	0.000
179	A	193	ARG	1	0.873	0.943	11.253	-1.521	-1.521	0.000	0.000	0.000	0.000
180	A	194	GLU	-1	-0.830	-0.893	10.761	1.771	1.771	0.000	0.000	0.000	0.000
181	A	195	THR	0	-0.071	-0.046	13.653	0.149	0.149	0.000	0.000	0.000	0.000
182	A	196	VAL	0	0.013	0.014	12.622	0.082	0.082	0.000	0.000	0.000	0.000
183	A	197	ARG	1	0.951	0.962	3.824	-6.951	-6.621	0.021	-0.111	-0.240	0.000
184	A	198	MET	0	0.015	0.018	9.039	-0.226	-0.226	0.000	0.000	0.000	0.000
185	A	199	ASP	-1	-0.930	-0.965	7.426	3.078	3.078	0.000	0.000	0.000	0.000
186	A	200	ASP	-1	-0.934	-0.985	8.015	0.287	0.287	0.000	0.000	0.000	0.000
187	A	201	THR	0	0.027	0.009	9.744	-0.131	-0.131	0.000	0.000	0.000	0.000
188	A	202	ARG	1	0.897	0.972	12.095	-1.070	-1.070	0.000	0.000	0.000	0.000
189	A	203	LEU	0	-0.012	-0.018	9.986	-0.107	-0.107	0.000	0.000	0.000	0.000
190	A	204	THR	0	-0.010	-0.008	13.944	-0.089	-0.089	0.000	0.000	0.000	0.000
191	A	205	ALA	0	0.013	0.012	16.326	-0.055	-0.055	0.000	0.000	0.000	0.000
192	A	206	LEU	0	0.026	0.023	17.347	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	207	GLY	0	0.049	-0.006	19.157	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	208	ALA	0	-0.045	-0.014	20.877	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	209	TYR	0	0.059	-0.010	22.037	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	210	ASP	-1	-0.923	-0.939	23.121	0.138	0.138	0.000	0.000	0.000	0.000
197	A	211	ARG	1	0.979	0.981	24.994	-0.065	-0.065	0.000	0.000	0.000	0.000
198	A	212	LEU	0	-0.096	-0.008	26.034	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	213	THR	0	-0.013	-0.030	27.280	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	214	GLY	0	0.045	0.041	29.168	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	215	GLN	0	-0.139	-0.073	30.364	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	216	TRP	0	0.041	0.019	32.922	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	217	ARG	1	0.914	0.956	34.703	-0.072	-0.072	0.000	0.000	0.000	0.000
204	A	218	PRO	0	0.022	0.027	36.583	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	219	ARG	1	0.964	0.973	38.671	-0.086	-0.086	0.000	0.000	0.000	0.000
206	A	220	GLU	-1	-0.937	-0.973	42.006	0.082	0.082	0.000	0.000	0.000	0.000
207	A	221	THR	0	0.028	-0.002	42.569	0.000	0.000	0.000	0.000	0.000	0.000
208	A	222	GLY	0	0.006	0.013	45.582	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	LEU	0	-0.041	-0.017	42.090	0.000	0.000	0.000	0.000	0.000	0.000
210	A	224	PRO	0	0.012	0.012	44.348	0.002	0.002	0.000	0.000	0.000	0.000
211	A	225	THR	0	0.029	-0.003	39.352	0.008	0.008	0.000	0.000	0.000	0.000
212	A	226	LEU	0	-0.014	0.005	39.732	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.043	-0.016	35.701	0.011	0.011	0.000	0.000	0.000	0.000
214	A	228	VAL	0	-0.024	-0.011	34.631	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	229	SER	0	0.013	0.007	34.330	0.010	0.010	0.000	0.000	0.000	0.000
216	A	230	ALA	0	0.120	0.044	31.956	0.003	0.003	0.000	0.000	0.000	0.000
217	A	231	GLY	0	-0.082	-0.029	34.044	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	232	GLU	-1	-0.974	-0.990	32.742	0.178	0.178	0.000	0.000	0.000	0.000
219	A	233	PRO	0	-0.009	-0.008	32.288	0.013	0.013	0.000	0.000	0.000	0.000
220	A	234	MET	0	-0.023	0.012	25.847	0.009	0.009	0.000	0.000	0.000	0.000
221	A	235	GLY	0	0.029	0.009	28.725	0.007	0.007	0.000	0.000	0.000	0.000
222	A	236	PRO	0	-0.061	-0.044	31.352	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	237	TRP	0	0.023	0.013	30.363	0.001	0.001	0.000	0.000	0.000	0.000
224	A	238	PRO	0	-0.072	-0.028	36.295	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	239	ASP	-1	-0.890	-0.935	39.783	0.079	0.079	0.000	0.000	0.000	0.000
226	A	240	ASP	-1	-0.963	-0.992	39.725	0.110	0.110	0.000	0.000	0.000	0.000
227	A	241	SER	0	-0.082	-0.052	37.713	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	242	TRP	0	0.011	0.003	33.781	0.004	0.004	0.000	0.000	0.000	0.000
229	A	243	LYS	1	0.948	0.976	33.813	-0.130	-0.130	0.000	0.000	0.000	0.000
230	A	244	PRO	0	-0.008	0.039	33.103	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	245	THR	0	-0.028	-0.024	34.889	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	246	TRP	0	0.049	-0.013	35.200	0.008	0.008	0.000	0.000	0.000	0.000
233	A	247	PRO	0	-0.038	-0.004	39.807	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	248	PHE	0	-0.012	-0.009	40.887	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	249	GLU	-1	-0.932	-0.957	44.620	0.089	0.089	0.000	0.000	0.000	0.000
236	A	250	HIS	0	-0.083	-0.050	40.968	0.009	0.009	0.000	0.000	0.000	0.000
237	A	251	ASP	-1	-0.871	-0.907	44.623	0.105	0.105	0.000	0.000	0.000	0.000
238	A	252	THR	0	-0.056	-0.037	40.245	0.008	0.008	0.000	0.000	0.000	0.000
239	A	253	VAL	0	0.011	-0.006	39.611	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	254	ALA	0	-0.034	-0.011	37.980	0.008	0.008	0.000	0.000	0.000	0.000
241	A	255	VAL	0	-0.038	-0.026	33.598	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	256	PRO	0	-0.025	-0.025	34.416	0.004	0.004	0.000	0.000	0.000	0.000
243	A	257	GLY	0	0.051	0.038	30.556	0.010	0.010	0.000	0.000	0.000	0.000
244	A	258	ASP	-1	-0.797	-0.902	26.309	0.292	0.292	0.000	0.000	0.000	0.000
245	A	259	HIS	0	-0.071	-0.066	25.047	0.024	0.024	0.000	0.000	0.000	0.000
246	A	260	PHE	0	-0.006	-0.007	22.250	0.021	0.021	0.000	0.000	0.000	0.000
247	A	261	THR	0	0.000	0.003	24.105	0.025	0.025	0.000	0.000	0.000	0.000
248	A	262	MET	0	-0.031	0.012	26.437	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	263	VAL	0	0.017	0.001	26.600	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	264	GLN	0	-0.016	-0.027	20.898	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	265	GLU	-1	-1.003	-0.995	24.816	0.408	0.408	0.000	0.000	0.000	0.000
252	A	266	HIS	0	-0.065	-0.031	27.464	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.029	0.028	29.466	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	268	ASP	-1	-0.886	-0.963	31.342	0.230	0.230	0.000	0.000	0.000	0.000
255	A	269	ALA	0	-0.059	-0.030	34.801	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	270	ILE	0	0.026	0.014	31.916	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	271	ALA	0	0.037	0.030	35.972	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	272	ARG	1	0.928	0.956	37.390	-0.161	-0.161	0.000	0.000	0.000	0.000
259	A	273	HIS	0	-0.028	-0.019	38.130	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	274	ILE	0	0.017	0.013	37.421	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	275	ASP	-1	-0.906	-0.951	40.805	0.132	0.132	0.000	0.000	0.000	0.000
262	A	276	ALA	0	-0.001	-0.008	43.476	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	277	TRP	0	-0.063	-0.007	40.646	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	278	LEU	0	-0.028	-0.023	41.579	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	279	GLY	0	-0.022	0.007	45.770	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	280	GLY	0	-0.047	-0.017	48.677	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	281	GLY	0	-0.033	-0.013	49.143	-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:15:SER)