FMO DATABASE

FMODB ID: 946V2

Calculation Name: 3K9E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K9E

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4521282.546279
FMO2-HF: Nuclear repulsion	4401555.944571
FMO2-HF: Total energy	-119726.601708
FMO2-MP2: Total energy	-120071.123945

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1: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.
-26.542	-32.915	25.466	-10.816	-8.278	-0.015

Interaction energy analysis for fragmet #1(A:-1: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 : -0.015

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	VAL	0	0.033	0.024	3.876	0.533	2.096	-0.019	-0.786	-0.758	0.000
4	A	5	PHE	0	0.001	-0.021	6.642	-0.222	-0.222	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.031	-0.020	9.994	0.038	0.038	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.021	-0.016	13.527	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.050	0.031	17.050	0.001	0.001	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.801	-0.851	20.688	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.003	-0.001	19.701	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.048	-0.013	23.728	0.012	0.012	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.032	0.006	26.592	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.835	-0.922	28.790	-0.076	-0.076	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.029	-0.020	31.016	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.026	0.025	30.699	0.003	0.003	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.012	0.011	35.708	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.060	-0.055	38.536	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.868	0.932	40.975	0.037	0.037	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.045	0.024	39.557	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.014	-0.009	42.456	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.069	-0.025	42.474	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.032	0.037	43.071	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.019	-0.005	38.017	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.912	-0.937	43.811	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.058	-0.041	47.014	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.025	-0.014	47.008	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.009	0.001	45.963	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.030	-0.006	42.251	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	TRP	0	0.013	0.027	38.697	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.056	-0.020	36.151	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.059	0.045	33.054	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.058	-0.033	30.817	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.015	-0.003	28.357	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.018	0.000	23.862	0.006	0.006	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.014	-0.016	24.415	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.041	0.009	23.115	0.004	0.004	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.040	0.037	20.357	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.004	0.000	16.994	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.043	0.019	16.541	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.014	-0.004	17.926	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.015	0.010	10.705	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.016	-0.014	10.978	-0.069	-0.069	0.000	0.000	0.000	0.000
42	A	43	ASH	0	-0.040	-0.066	13.524	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.005	-0.010	14.841	0.025	0.025	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.017	-0.010	8.743	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.005	-0.023	10.869	-0.122	-0.122	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.788	0.901	11.995	0.254	0.254	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.095	-0.050	11.608	0.066	0.066	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.019	-0.008	10.502	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.017	0.009	5.032	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.012	0.015	4.596	0.145	0.289	-0.001	-0.031	-0.112	0.000
51	A	52	CYS	0	-0.018	-0.018	6.151	-0.474	-0.474	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.019	0.004	8.657	0.089	0.089	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.036	-0.012	11.482	0.032	0.032	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.013	0.003	14.310	0.007	0.007	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.012	-0.032	17.002	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.087	-0.016	20.701	0.009	0.009	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.015	0.015	24.169	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.094	0.029	26.714	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.066	-0.039	29.326	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.766	-0.863	30.625	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.088	0.033	30.312	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.022	-0.019	30.210	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.059	0.032	26.795	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.892	-0.947	25.684	-0.077	-0.077	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.044	-0.012	25.851	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.027	-0.033	23.169	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.020	0.012	21.263	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.060	-0.043	21.167	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.773	0.862	20.667	0.169	0.169	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.018	0.004	17.420	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.006	0.000	17.163	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.067	-0.028	17.926	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.801	-0.855	16.732	-0.225	-0.225	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.019	0.014	14.131	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.022	-0.002	12.846	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.767	-0.856	11.021	-0.227	-0.227	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.010	-0.008	12.991	0.020	0.020	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.801	0.878	11.166	0.208	0.208	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.046	0.030	16.162	0.022	0.022	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.045	-0.010	17.390	0.016	0.016	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.009	0.005	20.351	0.006	0.006	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.015	0.007	23.187	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.031	-0.022	26.241	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.012	-0.032	29.600	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.056	-0.013	33.012	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.825	-0.886	31.021	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.005	0.017	33.028	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.029	-0.054	27.737	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.023	0.012	28.940	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.053	-0.038	30.209	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.044	0.016	30.803	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.009	0.010	32.628	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.035	0.019	32.741	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.011	-0.040	35.603	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	TYR	0	0.077	0.057	32.584	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	HIS	0	0.045	0.000	38.800	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.008	-0.010	40.305	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.012	-0.014	38.318	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.013	0.008	35.099	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.883	-0.937	31.090	-0.070	-0.070	0.000	0.000	0.000	0.000
101	A	102	ARG	0	-0.133	-0.057	33.978	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.887	-0.950	36.499	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.009	-0.016	31.262	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.033	-0.003	36.202	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.011	0.005	30.059	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.038	-0.019	33.116	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.057	0.016	27.715	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.898	0.938	30.297	0.011	0.011	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.041	-0.015	31.951	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.026	0.031	31.171	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.026	0.009	28.502	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	CYS	0	-0.013	0.014	25.691	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.025	-0.014	25.799	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.752	0.849	28.293	0.019	0.019	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.004	0.012	20.732	0.004	0.004	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.015	-0.010	24.059	0.007	0.007	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.043	0.007	21.847	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.080	-0.046	21.962	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	HIS	0	0.030	0.029	21.737	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.028	0.008	16.426	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.827	-0.914	16.730	0.040	0.040	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.794	-0.906	14.897	0.124	0.124	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.067	-0.041	13.265	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.059	-0.031	12.386	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.027	0.010	9.964	-0.073	-0.073	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.875	0.961	9.176	0.196	0.196	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.902	-0.958	5.146	-0.144	-0.144	0.000	0.000	0.000	0.000
128	A	129	CYS	0	-0.111	-0.025	4.345	-0.259	-0.201	-0.001	-0.013	-0.044	0.000
129	A	130	THR	0	0.036	0.002	1.722	-10.912	-17.780	18.184	-6.810	-4.507	0.021
130	A	131	HIS	0	0.017	-0.003	4.460	-0.735	-0.553	-0.001	-0.022	-0.159	0.000
131	A	132	PHE	0	0.016	-0.002	6.303	-0.459	-0.459	0.000	0.000	0.000	0.000
132	A	133	HIS	0	0.018	0.036	9.931	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.016	0.019	12.293	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	135	MET	0	0.002	0.023	16.100	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.054	0.014	19.123	0.016	0.016	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.069	-0.062	22.524	0.007	0.007	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.006	-0.037	21.389	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.034	-0.006	22.352	0.007	0.007	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.047	0.018	25.471	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.022	-0.038	28.194	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.078	0.054	27.882	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	HIS	0	-0.013	-0.003	27.222	0.008	0.008	0.000	0.000	0.000	0.000
143	A	144	MET	0	0.038	0.041	23.376	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.003	0.000	22.952	0.008	0.008	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.819	-0.907	23.074	0.067	0.067	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.041	-0.013	20.897	0.013	0.013	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.027	0.011	18.386	0.016	0.016	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.856	0.920	18.383	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.822	0.923	18.831	-0.067	-0.067	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.025	0.010	14.852	0.027	0.027	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.023	0.010	14.038	0.062	0.062	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.028	-0.036	14.691	0.061	0.061	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.031	-0.010	12.443	0.031	0.031	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.003	0.001	8.819	0.050	0.050	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.814	0.900	10.947	-0.268	-0.268	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.030	-0.013	13.407	0.020	0.020	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.089	-0.035	8.116	-0.113	-0.113	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.030	-0.005	9.715	0.134	0.134	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.025	-0.010	7.694	0.263	0.263	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.047	-0.031	6.914	-0.418	-0.418	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.005	0.004	8.862	0.011	0.011	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.014	-0.032	11.132	-0.064	-0.064	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.049	0.017	12.691	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.793	-0.883	16.233	-0.125	-0.125	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.012	0.022	18.491	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.022	0.025	21.043	0.017	0.017	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.032	-0.025	23.608	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.853	0.908	26.357	0.025	0.025	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.885	0.918	28.253	0.041	0.041	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.742	-0.857	31.625	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.072	-0.033	29.111	0.004	0.004	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.022	0.011	28.830	0.005	0.005	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.918	-0.949	31.993	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.042	-0.016	33.081	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	PRO	0	-0.004	-0.009	32.637	0.002	0.002	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.863	-0.937	30.385	0.025	0.025	0.000	0.000	0.000	0.000
177	A	178	MET	0	-0.047	-0.016	28.583	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.902	0.941	27.756	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.870	-0.950	28.157	0.035	0.035	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.045	-0.014	25.197	0.009	0.009	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.012	-0.013	23.402	0.008	0.008	0.000	0.000	0.000	0.000
182	A	183	HIS	0	-0.007	0.010	23.237	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.012	0.013	20.384	0.010	0.010	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.011	-0.012	18.222	0.019	0.019	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.039	-0.002	18.833	0.018	0.018	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.918	-0.953	19.773	0.122	0.122	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.022	-0.004	16.943	0.027	0.027	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.059	-0.039	15.277	0.054	0.054	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.805	-0.884	11.814	0.451	0.451	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.018	-0.018	9.946	-0.053	-0.053	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.058	0.027	13.901	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	193	MET	0	-0.032	-0.014	14.659	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.044	0.024	18.260	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.023	-0.041	22.092	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.843	-0.933	24.457	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.007	0.008	27.583	0.007	0.007	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.827	-0.891	24.886	-0.052	-0.052	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.031	-0.003	25.273	0.008	0.008	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.025	-0.004	26.572	0.006	0.006	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.068	-0.010	27.701	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.002	0.008	23.817	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	SER	0	0.046	0.024	27.511	0.007	0.007	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.053	-0.008	29.137	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	205	HIS	0	0.026	0.017	29.448	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.006	-0.009	32.542	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.043	-0.033	33.365	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.050	0.025	28.902	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.813	-0.910	28.151	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.888	0.936	28.622	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.020	-0.004	27.981	0.005	0.005	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.007	-0.004	23.014	0.005	0.005	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.022	-0.009	24.298	0.005	0.005	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.040	0.015	25.759	0.007	0.007	0.000	0.000	0.000	0.000
214	A	215	PHE	0	0.024	0.003	22.008	0.004	0.004	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.063	-0.025	19.972	0.011	0.011	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-1.019	-1.007	22.373	0.044	0.044	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.971	-0.981	23.318	0.071	0.071	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.012	0.008	20.745	0.013	0.013	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.056	-0.019	16.961	0.025	0.025	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.806	0.896	13.759	-0.285	-0.285	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.805	-0.886	12.517	-0.217	-0.217	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.013	0.007	16.191	0.011	0.011	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.040	-0.022	15.494	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.008	-0.005	18.891	0.009	0.009	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.813	0.898	19.827	0.101	0.101	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.864	0.890	22.989	0.077	0.077	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.050	0.042	25.626	0.006	0.006	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.034	0.015	27.195	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.014	-0.003	29.365	0.004	0.004	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.002	0.015	26.031	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.025	-0.021	21.436	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.014	-0.020	22.508	0.005	0.005	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.038	-0.033	15.226	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	TYR	0	0.021	-0.005	19.730	0.009	0.009	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.042	0.020	17.673	0.004	0.004	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.038	0.017	19.672	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.050	-0.017	18.580	0.011	0.011	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.840	-0.910	19.357	-0.110	-0.110	0.000	0.000	0.000	0.000
239	A	240	GLN	0	0.019	0.003	21.667	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	PHE	0	-0.074	-0.024	18.159	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	HIS	0	0.047	0.039	23.256	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.042	-0.018	21.870	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.873	-0.932	24.911	-0.078	-0.078	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.016	-0.018	26.527	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	246	TYR	0	-0.049	-0.026	22.588	0.009	0.009	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.026	-0.005	28.414	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.057	-0.042	28.263	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.929	-0.960	31.499	-0.066	-0.066	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.951	-0.984	29.969	-0.090	-0.090	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.068	-0.031	31.597	0.007	0.007	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.805	-0.897	29.566	-0.088	-0.088	0.000	0.000	0.000	0.000
252	A	253	PRO	0	0.032	0.022	27.494	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.034	-0.036	26.184	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.050	0.037	23.166	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.024	-0.007	21.602	-0.022	-0.022	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.005	-0.008	21.257	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.779	-0.914	18.429	-0.146	-0.146	0.000	0.000	0.000	0.000
258	A	259	CYS	0	-0.055	-0.031	16.883	-0.044	-0.044	0.000	0.000	0.000	0.000
259	A	260	PHE	0	-0.012	0.000	16.688	-0.047	-0.047	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.047	0.015	15.284	-0.036	-0.036	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.027	-0.002	12.596	-0.052	-0.052	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.015	-0.008	11.737	-0.133	-0.133	0.000	0.000	0.000	0.000
263	A	264	TRP	0	-0.018	-0.010	12.350	-0.117	-0.117	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.008	-0.004	7.744	-0.099	-0.099	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.018	0.010	7.543	-0.412	-0.412	0.000	0.000	0.000	0.000
266	A	267	CYS	0	-0.039	-0.024	8.051	-0.272	-0.272	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.790	0.882	8.136	0.370	0.370	0.000	0.000	0.000	0.000
268	A	269	GLN	0	0.012	0.014	1.846	-13.115	-14.627	7.305	-3.154	-2.639	-0.036
269	A	270	LEU	0	-0.078	-0.023	4.989	-0.389	-0.329	-0.001	0.000	-0.059	0.000
270	A	271	GLY	0	-0.014	-0.003	7.159	0.380	0.380	0.000	0.000	0.000	0.000
271	A	272	PHE	0	-0.072	-0.039	8.652	0.270	0.270	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.810	-0.906	11.327	-0.284	-0.284	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.049	0.015	14.006	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	275	HIS	1	0.810	0.892	15.256	0.142	0.142	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.891	0.960	15.059	0.358	0.358	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.015	0.003	12.650	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	278	LEU	0	0.018	0.014	14.498	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	GLN	0	0.008	0.001	17.582	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	TYR	0	-0.062	-0.081	15.912	0.022	0.022	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.014	0.021	15.675	0.006	0.006	0.000	0.000	0.000	0.000
281	A	282	ASN	0	-0.022	-0.029	17.350	0.026	0.026	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.019	-0.006	20.569	0.016	0.016	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.034	-0.014	18.121	0.004	0.004	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.011	0.018	20.140	0.011	0.011	0.000	0.000	0.000	0.000
285	A	286	ALA	0	0.009	-0.002	22.009	0.014	0.014	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.024	-0.020	22.054	0.011	0.011	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.006	0.019	22.160	0.012	0.012	0.000	0.000	0.000	0.000
288	A	289	VAL	0	0.024	0.016	24.269	0.009	0.009	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.084	-0.039	27.541	0.011	0.011	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.795	0.885	23.838	0.162	0.162	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.967	0.989	28.780	0.066	0.066	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.034	0.005	28.369	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	294	PRO	0	0.004	0.021	25.224	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	295	MET	0	0.014	0.018	20.544	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.891	-0.928	22.483	-0.155	-0.155	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.027	0.030	24.298	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.015	0.004	18.990	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	299	SER	0	-0.055	-0.031	19.141	0.027	0.027	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.946	0.967	16.981	0.160	0.160	0.000	0.000	0.000	0.000
300	A	301	LEU	0	0.070	0.028	13.825	0.031	0.031	0.000	0.000	0.000	0.000
301	A	302	MET	0	0.041	0.026	16.945	0.030	0.030	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.832	-0.881	20.328	-0.178	-0.178	0.000	0.000	0.000	0.000
303	A	304	ILE	0	0.063	0.029	16.867	0.020	0.020	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.780	-0.867	18.030	-0.272	-0.272	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.066	-0.046	21.540	0.026	0.026	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.006	-0.001	23.919	0.017	0.017	0.000	0.000	0.000	0.000
307	A	308	ILE	0	0.024	0.032	20.239	0.014	0.014	0.000	0.000	0.000	0.000
308	A	309	GLN	0	0.002	0.011	24.643	0.011	0.011	0.000	0.000	0.000	0.000
309	A	310	ARG	1	0.858	0.940	26.980	0.114	0.114	0.000	0.000	0.000	0.000
310	A	311	HIS	1	0.842	0.916	27.606	0.131	0.131	0.000	0.000	0.000	0.000

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