FMO DATABASE

FMODB ID: 5JM4Z

Calculation Name: 4IMH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IMH

Chain ID: A

ChEMBL ID:

UniProt ID: O68880

Base Structure: X-ray

Registration Date: 2023-09-24

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	347
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5346076.216142
FMO2-HF: Nuclear repulsion	5213079.5887
FMO2-HF: Total energy	-132996.627443
FMO2-MP2: Total energy	-133391.178288

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:8:SER)

Summations of interaction energy for fragment #1(A:8: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.
0.115	1.808	-0.015	-0.845	-0.833	0.002

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.011

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	10	SER	0	-0.061	-0.050	3.893	2.371	4.064	-0.015	-0.845	-0.833	0.002
4	A	11	PRO	0	0.046	-0.006	6.497	-0.271	-0.271	0.000	0.000	0.000	0.000
5	A	12	ALA	0	0.030	0.020	9.734	-0.070	-0.070	0.000	0.000	0.000	0.000
6	A	13	GLU	-1	-0.862	-0.893	6.056	-3.102	-3.102	0.000	0.000	0.000	0.000
7	A	14	LEU	0	0.017	0.021	7.231	0.046	0.046	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.016	-0.005	9.071	0.092	0.092	0.000	0.000	0.000	0.000
9	A	16	ARG	1	0.829	0.884	12.451	0.908	0.908	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.035	0.021	10.157	0.086	0.086	0.000	0.000	0.000	0.000
11	A	18	TRP	0	0.027	0.007	12.165	0.119	0.119	0.000	0.000	0.000	0.000
12	A	19	GLN	0	-0.018	-0.014	14.077	0.117	0.117	0.000	0.000	0.000	0.000
13	A	20	ASP	-1	-0.829	-0.895	14.336	-0.712	-0.712	0.000	0.000	0.000	0.000
14	A	21	LEU	0	0.011	-0.002	13.286	0.066	0.066	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.794	0.888	17.092	0.308	0.308	0.000	0.000	0.000	0.000
16	A	23	ALA	0	-0.029	-0.011	19.888	0.040	0.040	0.000	0.000	0.000	0.000
17	A	24	GLU	-1	-0.929	-0.952	18.012	-0.396	-0.396	0.000	0.000	0.000	0.000
18	A	25	ARG	1	0.828	0.899	18.147	0.361	0.361	0.000	0.000	0.000	0.000
19	A	26	PRO	0	0.035	0.020	21.878	0.001	0.001	0.000	0.000	0.000	0.000
20	A	27	GLN	0	-0.028	-0.013	24.025	0.001	0.001	0.000	0.000	0.000	0.000
21	A	28	LEU	0	-0.065	-0.011	16.799	0.017	0.017	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.966	0.980	20.329	0.091	0.091	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.030	0.006	17.168	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	31	ARG	1	0.802	0.879	15.805	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	32	ASP	-1	-0.823	-0.926	15.907	-0.164	-0.164	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.004	-0.002	14.747	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.006	0.003	11.696	-0.102	-0.102	0.000	0.000	0.000	0.000
28	A	35	ALA	0	0.029	0.016	11.053	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	36	LEU	0	-0.054	-0.025	12.604	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.029	-0.012	8.784	-0.119	-0.119	0.000	0.000	0.000	0.000
31	A	38	GLN	0	-0.097	-0.040	6.614	-0.256	-0.256	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.012	0.005	6.112	0.074	0.074	0.000	0.000	0.000	0.000
33	A	40	SER	0	0.006	-0.025	8.607	-0.058	-0.058	0.000	0.000	0.000	0.000
34	A	41	GLU	-1	-0.810	-0.929	11.945	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.011	-0.003	14.662	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.813	-0.879	7.905	0.755	0.755	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.011	0.006	11.315	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	45	VAL	0	-0.026	-0.004	12.420	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.006	0.009	12.443	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	47	SER	0	-0.114	-0.074	11.135	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	48	ARG	1	0.760	0.823	12.851	0.093	0.093	0.000	0.000	0.000	0.000
42	A	49	VAL	0	-0.034	-0.016	16.195	0.002	0.002	0.000	0.000	0.000	0.000
43	A	50	GLY	0	-0.033	-0.008	17.210	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	51	ILE	0	-0.082	-0.023	15.978	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	52	ASP	-1	-0.788	-0.858	20.241	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	53	ALA	0	0.004	0.009	19.367	0.015	0.015	0.000	0.000	0.000	0.000
47	A	54	VAL	0	0.008	-0.004	21.281	0.000	0.000	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.856	0.925	15.227	-0.299	-0.299	0.000	0.000	0.000	0.000
49	A	56	LEU	0	-0.012	-0.002	20.830	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	57	ARG	1	0.827	0.893	22.722	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	58	PRO	0	0.040	0.028	22.918	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	59	ASP	-1	-0.858	-0.922	25.139	0.078	0.078	0.000	0.000	0.000	0.000
53	A	60	TRP	0	0.042	0.000	23.470	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	61	ALA	0	-0.011	-0.004	30.150	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	62	ALA	0	0.009	0.013	32.313	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.003	-0.012	27.366	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	64	LEU	0	0.002	0.001	30.168	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	65	PRO	0	0.001	-0.009	33.123	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.025	0.028	33.585	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.009	-0.005	29.955	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	68	GLY	0	0.033	0.028	34.124	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.886	-0.935	37.172	0.016	0.016	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.033	-0.008	32.272	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	71	GLY	0	0.018	0.019	36.886	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	72	PRO	0	-0.023	-0.019	38.436	0.002	0.002	0.000	0.000	0.000	0.000
66	A	73	ILE	0	-0.012	0.032	33.801	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	74	MET	0	0.000	0.012	29.845	0.002	0.002	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.009	0.016	31.237	0.000	0.000	0.000	0.000	0.000	0.000
69	A	76	LEU	0	0.019	0.007	25.962	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	77	THR	0	0.002	-0.018	27.492	0.009	0.009	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.826	0.918	22.730	0.033	0.033	0.000	0.000	0.000	0.000
72	A	79	ASN	0	0.042	0.028	25.172	0.005	0.005	0.000	0.000	0.000	0.000
73	A	80	GLU	-1	-0.799	-0.880	21.009	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	81	HIS	0	-0.017	-0.018	24.568	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	82	CYS	0	-0.047	-0.007	28.134	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	83	VAL	0	-0.004	-0.006	27.051	0.005	0.005	0.000	0.000	0.000	0.000
77	A	84	HIS	0	0.037	0.029	29.686	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.869	-0.940	30.185	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	86	ARG	1	0.778	0.874	33.094	0.004	0.004	0.000	0.000	0.000	0.000
80	A	87	LYS	1	0.804	0.903	35.440	0.027	0.027	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.124	0.054	37.661	0.002	0.002	0.000	0.000	0.000	0.000
82	A	89	PRO	0	-0.035	-0.017	38.232	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	90	TYR	0	-0.003	-0.024	31.239	0.003	0.003	0.000	0.000	0.000	0.000
84	A	91	ARG	1	0.844	0.918	37.142	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.861	-0.942	39.981	0.014	0.014	0.000	0.000	0.000	0.000
86	A	93	VAL	0	-0.002	-0.008	35.914	0.001	0.001	0.000	0.000	0.000	0.000
87	A	94	THR	0	-0.048	-0.023	38.178	0.001	0.001	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.036	0.006	34.282	0.002	0.002	0.000	0.000	0.000	0.000
89	A	96	SER	0	-0.028	-0.015	35.907	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	97	ALA	0	0.026	-0.001	36.940	0.003	0.003	0.000	0.000	0.000	0.000
91	A	98	ASN	0	-0.003	0.011	35.370	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	99	GLY	0	0.030	0.012	32.843	0.008	0.008	0.000	0.000	0.000	0.000
93	A	100	GLN	0	-0.052	-0.030	29.863	0.010	0.010	0.000	0.000	0.000	0.000
94	A	101	MET	0	-0.015	-0.004	31.580	0.001	0.001	0.000	0.000	0.000	0.000
95	A	102	GLY	0	0.033	0.015	33.779	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	103	LEU	0	-0.052	-0.021	34.857	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	104	VAL	0	0.011	0.013	35.046	0.001	0.001	0.000	0.000	0.000	0.000
98	A	105	VAL	0	0.006	0.013	37.852	0.000	0.000	0.000	0.000	0.000	0.000
99	A	106	SER	0	-0.006	0.000	40.925	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	107	PRO	0	-0.037	-0.032	43.132	0.001	0.001	0.000	0.000	0.000	0.000
101	A	108	ASP	-1	-0.866	-0.909	41.162	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	109	ILE	0	-0.005	0.010	35.807	0.000	0.000	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.792	-0.863	37.982	0.024	0.024	0.000	0.000	0.000	0.000
104	A	111	LEU	0	-0.017	-0.020	31.969	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	112	ARG	1	0.756	0.845	34.097	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	113	LEU	0	0.037	0.021	30.506	0.001	0.001	0.000	0.000	0.000	0.000
107	A	114	PHE	0	0.007	-0.011	29.106	0.001	0.001	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.016	0.008	27.936	0.010	0.010	0.000	0.000	0.000	0.000
109	A	116	GLY	0	0.011	0.020	26.715	0.010	0.010	0.000	0.000	0.000	0.000
110	A	117	GLY	0	-0.027	-0.010	24.052	0.018	0.018	0.000	0.000	0.000	0.000
111	A	118	TRP	0	-0.067	-0.047	22.344	0.009	0.009	0.000	0.000	0.000	0.000
112	A	119	ASN	0	-0.085	-0.048	17.226	0.006	0.006	0.000	0.000	0.000	0.000
113	A	120	ALA	0	-0.001	-0.009	18.043	0.009	0.009	0.000	0.000	0.000	0.000
114	A	121	VAL	0	-0.020	-0.009	20.074	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	122	PHE	0	0.027	0.013	16.088	0.005	0.005	0.000	0.000	0.000	0.000
116	A	123	ALA	0	0.013	0.016	21.634	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	124	ILE	0	-0.015	-0.014	20.242	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	125	ALA	0	0.005	-0.011	23.647	0.007	0.007	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.749	-0.827	22.331	-0.178	-0.178	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.851	-0.904	25.133	-0.087	-0.087	0.000	0.000	0.000	0.000
121	A	128	THR	0	-0.051	-0.035	26.592	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.002	-0.013	29.230	0.000	0.000	0.000	0.000	0.000	0.000
123	A	130	ARG	1	0.891	0.947	32.275	0.081	0.081	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.065	0.030	32.431	0.008	0.008	0.000	0.000	0.000	0.000
125	A	132	THR	0	-0.030	-0.020	28.674	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	133	GLN	0	-0.010	-0.001	26.886	0.003	0.003	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.821	0.922	27.155	0.043	0.043	0.000	0.000	0.000	0.000
128	A	135	SER	0	-0.009	0.000	25.421	0.001	0.001	0.000	0.000	0.000	0.000
129	A	136	ILE	0	-0.002	0.010	25.477	0.002	0.002	0.000	0.000	0.000	0.000
130	A	137	GLN	0	0.001	-0.009	21.580	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	138	VAL	0	0.042	0.017	22.045	0.013	0.013	0.000	0.000	0.000	0.000
132	A	139	PHE	0	0.002	0.011	17.553	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	140	ASP	-1	-0.692	-0.839	18.216	0.189	0.189	0.000	0.000	0.000	0.000
134	A	141	GLN	0	-0.036	-0.014	17.725	0.058	0.058	0.000	0.000	0.000	0.000
135	A	142	GLN	0	-0.057	-0.040	15.049	0.024	0.024	0.000	0.000	0.000	0.000
136	A	143	GLY	0	0.050	0.028	14.171	0.005	0.005	0.000	0.000	0.000	0.000
137	A	144	VAL	0	-0.018	-0.019	15.244	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.025	-0.018	17.745	0.011	0.011	0.000	0.000	0.000	0.000
139	A	146	VAL	0	-0.042	-0.005	20.319	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	147	HIS	0	0.010	-0.006	23.496	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	148	LYS	1	0.821	0.905	20.262	0.038	0.038	0.000	0.000	0.000	0.000
142	A	149	VAL	0	0.025	0.025	26.362	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	150	PHE	0	-0.006	-0.016	25.115	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	LEU	0	-0.007	-0.002	30.102	0.004	0.004	0.000	0.000	0.000	0.000
145	A	152	ALA	0	-0.013	-0.016	32.727	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.934	-0.971	35.565	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	154	ALA	0	-0.026	-0.009	39.006	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	SER	0	-0.004	-0.020	36.126	0.002	0.002	0.000	0.000	0.000	0.000
149	A	156	ASP	-1	-0.819	-0.878	38.089	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.014	-0.011	34.498	0.003	0.003	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.784	0.855	36.127	0.014	0.014	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.023	0.019	37.328	0.002	0.002	0.000	0.000	0.000	0.000
153	A	160	TRP	0	0.011	0.005	26.874	0.006	0.006	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.787	-0.891	31.085	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	162	PRO	0	-0.020	-0.019	32.465	0.005	0.005	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.022	0.001	30.212	0.007	0.007	0.000	0.000	0.000	0.000
157	A	164	VAL	0	0.027	-0.003	26.971	0.009	0.009	0.000	0.000	0.000	0.000
158	A	165	GLU	-1	-0.848	-0.885	28.549	0.024	0.024	0.000	0.000	0.000	0.000
159	A	166	ARG	1	0.805	0.898	30.338	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.002	-0.003	28.423	0.009	0.009	0.000	0.000	0.000	0.000
161	A	168	ARG	1	0.855	0.913	25.302	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	169	ALA	0	-0.047	-0.022	21.877	0.006	0.006	0.000	0.000	0.000	0.000
163	A	170	ALA	0	-0.026	-0.013	23.588	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	171	GLU	-1	-0.916	-0.951	18.570	0.165	0.165	0.000	0.000	0.000	0.000
165	A	172	GLN	0	-0.059	-0.057	19.038	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.814	-0.881	14.561	0.302	0.302	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.035	-0.012	13.394	0.009	0.009	0.000	0.000	0.000	0.000
168	A	175	VAL	0	-0.012	-0.016	8.687	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	176	LEU	0	0.023	0.014	10.910	-0.067	-0.067	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.014	-0.006	11.588	0.139	0.139	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.020	0.010	10.953	-0.116	-0.116	0.000	0.000	0.000	0.000
172	A	179	HIS	0	-0.019	-0.012	14.004	0.066	0.066	0.000	0.000	0.000	0.000
173	A	180	GLU	-1	-0.925	-0.948	15.480	0.417	0.417	0.000	0.000	0.000	0.000
174	A	181	PRO	0	0.002	-0.005	16.002	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.936	0.972	19.160	-0.157	-0.157	0.000	0.000	0.000	0.000
176	A	183	ALA	0	0.011	-0.002	22.682	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	184	PRO	0	0.013	0.021	22.977	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	185	ALA	0	-0.027	-0.023	25.974	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	186	ALA	0	-0.003	-0.007	29.655	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.017	0.017	30.946	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	188	LEU	0	0.000	0.013	33.099	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	189	VAL	0	0.029	0.016	36.788	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	190	ASP	-1	-0.776	-0.874	38.564	0.037	0.037	0.000	0.000	0.000	0.000
184	A	191	ALA	0	-0.021	-0.013	41.277	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	192	GLN	0	-0.022	-0.010	39.010	0.001	0.001	0.000	0.000	0.000	0.000
186	A	193	ILE	0	-0.015	0.015	39.290	0.002	0.002	0.000	0.000	0.000	0.000
187	A	194	ASP	-1	-0.845	-0.919	43.259	0.036	0.036	0.000	0.000	0.000	0.000
188	A	195	ALA	0	0.032	-0.004	46.653	0.000	0.000	0.000	0.000	0.000	0.000
189	A	196	ALA	0	-0.022	0.007	47.462	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.025	0.005	48.243	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	198	LEU	0	-0.021	0.000	43.369	0.000	0.000	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.784	0.852	46.921	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	200	GLU	-1	-0.981	-0.977	49.705	0.031	0.031	0.000	0.000	0.000	0.000
194	A	201	GLY	0	0.010	-0.017	48.359	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	202	TRP	0	-0.049	-0.038	43.453	0.001	0.001	0.000	0.000	0.000	0.000
196	A	203	ALA	0	-0.009	-0.006	48.590	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	204	ALA	0	-0.039	-0.016	51.254	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.004	0.027	45.541	0.001	0.001	0.000	0.000	0.000	0.000
199	A	206	LYS	1	0.854	0.903	49.264	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	207	ASP	-1	-0.761	-0.869	45.063	0.036	0.036	0.000	0.000	0.000	0.000
201	A	208	THR	0	0.059	0.033	43.745	0.001	0.001	0.000	0.000	0.000	0.000
202	A	209	HIS	0	-0.021	-0.008	41.084	0.003	0.003	0.000	0.000	0.000	0.000
203	A	210	HIS	0	-0.076	-0.067	40.877	0.005	0.005	0.000	0.000	0.000	0.000
204	A	211	PHE	0	0.028	0.025	39.682	0.002	0.002	0.000	0.000	0.000	0.000
205	A	212	HIS	0	0.044	0.013	36.281	0.000	0.000	0.000	0.000	0.000	0.000
206	A	213	ALA	0	-0.024	-0.010	38.619	0.004	0.004	0.000	0.000	0.000	0.000
207	A	214	LEU	0	-0.018	0.010	40.767	0.002	0.002	0.000	0.000	0.000	0.000
208	A	215	LEU	0	0.033	0.019	37.090	0.000	0.000	0.000	0.000	0.000	0.000
209	A	216	LYS	1	0.949	0.973	34.703	-0.084	-0.084	0.000	0.000	0.000	0.000
210	A	217	LYS	1	0.877	0.942	38.538	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	218	HIS	0	-0.023	-0.026	41.218	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	219	GLY	0	-0.018	0.000	37.583	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	220	ALA	0	0.016	0.023	37.165	0.001	0.001	0.000	0.000	0.000	0.000
214	A	221	GLN	0	0.025	0.003	31.213	0.004	0.004	0.000	0.000	0.000	0.000
215	A	222	ARG	1	0.852	0.913	34.671	-0.040	-0.040	0.000	0.000	0.000	0.000
216	A	223	THR	0	0.046	0.010	35.059	0.000	0.000	0.000	0.000	0.000	0.000
217	A	224	GLN	0	-0.043	-0.036	37.251	0.000	0.000	0.000	0.000	0.000	0.000
218	A	225	ALA	0	0.014	-0.006	39.047	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	226	LEU	0	-0.030	-0.008	39.693	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	227	ARG	1	0.846	0.895	37.330	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	228	LEU	0	-0.054	-0.022	42.475	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	229	ALA	0	0.009	0.023	44.980	0.000	0.000	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.026	0.022	46.796	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	231	GLY	0	0.050	0.027	49.133	0.000	0.000	0.000	0.000	0.000	0.000
225	A	232	GLU	-1	-0.793	-0.881	50.853	0.019	0.019	0.000	0.000	0.000	0.000
226	A	233	TRP	0	-0.024	-0.015	48.030	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	234	ALA	0	-0.003	0.003	44.479	0.001	0.001	0.000	0.000	0.000	0.000
228	A	235	GLU	-1	-0.818	-0.885	45.982	0.009	0.009	0.000	0.000	0.000	0.000
229	A	236	ARG	1	0.836	0.935	38.750	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	237	LEU	0	0.014	0.010	43.260	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	238	ASP	-1	-0.807	-0.902	42.906	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	239	ASN	0	-0.040	-0.041	36.801	0.002	0.002	0.000	0.000	0.000	0.000
233	A	240	GLY	0	0.045	0.027	39.647	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	241	ASP	-1	-0.839	-0.947	41.682	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	242	LEU	0	-0.017	-0.003	37.553	0.000	0.000	0.000	0.000	0.000	0.000
236	A	243	ALA	0	-0.014	0.009	40.654	0.000	0.000	0.000	0.000	0.000	0.000
237	A	244	LYS	1	0.844	0.914	42.166	0.012	0.012	0.000	0.000	0.000	0.000
238	A	245	LEU	0	-0.010	0.008	44.381	0.000	0.000	0.000	0.000	0.000	0.000
239	A	246	PHE	0	0.009	-0.006	38.879	0.001	0.001	0.000	0.000	0.000	0.000
240	A	247	GLU	-1	-0.850	-0.941	44.109	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	248	ALA	0	0.015	0.011	46.722	0.000	0.000	0.000	0.000	0.000	0.000
242	A	249	ALA	0	-0.020	0.001	46.551	0.001	0.001	0.000	0.000	0.000	0.000
243	A	250	ALA	0	-0.035	-0.012	46.653	0.000	0.000	0.000	0.000	0.000	0.000
244	A	251	GLU	-1	-1.027	-1.011	48.658	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	252	SER	0	0.011	-0.009	51.894	0.001	0.001	0.000	0.000	0.000	0.000
246	A	253	GLY	0	-0.035	-0.009	50.924	0.001	0.001	0.000	0.000	0.000	0.000
247	A	254	LEU	0	-0.020	0.004	49.142	0.001	0.001	0.000	0.000	0.000	0.000
248	A	255	PRO	0	-0.062	-0.030	48.416	0.000	0.000	0.000	0.000	0.000	0.000
249	A	256	ILE	0	0.020	-0.002	43.496	0.002	0.002	0.000	0.000	0.000	0.000
250	A	257	MET	0	-0.026	-0.019	42.321	0.001	0.001	0.000	0.000	0.000	0.000
251	A	258	VAL	0	0.003	0.000	37.233	0.000	0.000	0.000	0.000	0.000	0.000
252	A	259	PHE	0	0.000	-0.004	36.417	0.001	0.001	0.000	0.000	0.000	0.000
253	A	260	VAL	0	0.029	-0.001	30.662	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.019	0.002	29.741	0.002	0.002	0.000	0.000	0.000	0.000
255	A	262	ASN	0	-0.015	-0.013	25.060	0.006	0.006	0.000	0.000	0.000	0.000
256	A	263	ALA	0	0.021	0.007	24.922	0.000	0.000	0.000	0.000	0.000	0.000
257	A	264	HIS	0	0.004	-0.003	21.773	0.004	0.004	0.000	0.000	0.000	0.000
258	A	265	CYS	0	-0.060	-0.006	26.829	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	266	ILE	0	0.014	0.009	29.088	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	267	GLN	0	-0.009	-0.004	31.792	0.005	0.005	0.000	0.000	0.000	0.000
261	A	268	ILE	0	-0.011	-0.008	33.873	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	269	HIS	0	0.003	0.020	37.457	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	270	THR	0	0.020	0.003	40.010	0.001	0.001	0.000	0.000	0.000	0.000
264	A	271	GLY	0	0.014	0.008	43.726	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	272	PRO	0	-0.013	0.008	45.747	0.000	0.000	0.000	0.000	0.000	0.000
266	A	273	VAL	0	-0.010	-0.003	41.948	0.000	0.000	0.000	0.000	0.000	0.000
267	A	274	CYS	0	-0.053	-0.037	44.838	0.001	0.001	0.000	0.000	0.000	0.000
268	A	275	ASN	0	-0.059	-0.041	43.433	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	276	LEU	0	0.026	0.023	41.782	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	277	LYS	1	0.852	0.913	39.355	0.046	0.046	0.000	0.000	0.000	0.000
271	A	278	TRP	0	0.024	0.022	38.039	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	279	LEU	0	-0.065	-0.041	34.467	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	280	ASP	-1	-0.869	-0.932	33.956	-0.074	-0.074	0.000	0.000	0.000	0.000
274	A	281	ASP	-1	-0.833	-0.899	32.546	-0.049	-0.049	0.000	0.000	0.000	0.000
275	A	282	TRP	0	-0.059	-0.028	27.230	0.005	0.005	0.000	0.000	0.000	0.000
276	A	283	PHE	0	0.038	0.025	34.250	0.000	0.000	0.000	0.000	0.000	0.000
277	A	284	ASN	0	-0.031	-0.029	34.532	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	285	VAL	0	0.029	0.025	37.213	0.002	0.002	0.000	0.000	0.000	0.000
279	A	286	LEU	0	-0.036	-0.026	36.509	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	287	ASP	-1	-0.690	-0.822	39.622	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	288	PRO	0	-0.021	-0.018	40.704	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	289	GLU	-1	-0.839	-0.915	40.346	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	290	PHE	0	-0.030	-0.023	36.359	0.003	0.003	0.000	0.000	0.000	0.000
284	A	291	ASN	0	-0.015	-0.005	34.058	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	292	LEU	0	-0.026	-0.007	34.234	0.005	0.005	0.000	0.000	0.000	0.000
286	A	293	HIS	0	-0.033	-0.028	30.831	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	294	LEU	0	0.040	0.013	31.292	0.002	0.002	0.000	0.000	0.000	0.000
288	A	295	LYS	1	0.879	0.955	28.620	0.062	0.062	0.000	0.000	0.000	0.000
289	A	296	THR	0	0.007	-0.016	31.473	0.004	0.004	0.000	0.000	0.000	0.000
290	A	297	THR	0	-0.044	-0.048	31.969	0.005	0.005	0.000	0.000	0.000	0.000
291	A	298	GLY	0	0.003	0.013	29.899	0.000	0.000	0.000	0.000	0.000	0.000
292	A	299	ILE	0	-0.048	-0.026	30.528	0.007	0.007	0.000	0.000	0.000	0.000
293	A	300	ALA	0	0.000	0.022	32.430	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	301	GLU	-1	-0.862	-0.937	34.340	0.021	0.021	0.000	0.000	0.000	0.000
295	A	302	LEU	0	0.004	0.021	36.782	0.000	0.000	0.000	0.000	0.000	0.000
296	A	303	TRP	0	-0.027	-0.033	38.999	0.000	0.000	0.000	0.000	0.000	0.000
297	A	304	ARG	1	0.835	0.923	42.022	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	305	VAL	0	-0.028	-0.032	41.798	0.002	0.002	0.000	0.000	0.000	0.000
299	A	306	ARG	1	0.733	0.848	45.195	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	307	LYS	1	0.867	0.927	41.910	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	308	PRO	0	-0.006	0.017	48.033	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	309	SER	0	-0.058	-0.040	49.134	0.002	0.002	0.000	0.000	0.000	0.000
303	A	310	THR	0	-0.016	-0.039	50.972	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	311	ASP	-1	-0.800	-0.869	50.440	0.021	0.021	0.000	0.000	0.000	0.000
305	A	312	GLY	0	0.007	0.008	53.367	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	313	ILE	0	-0.041	-0.026	51.670	0.002	0.002	0.000	0.000	0.000	0.000
307	A	314	VAL	0	-0.023	-0.006	46.713	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	315	THR	0	-0.017	-0.036	48.040	0.002	0.002	0.000	0.000	0.000	0.000
309	A	316	SER	0	-0.045	-0.028	42.947	0.001	0.001	0.000	0.000	0.000	0.000
310	A	317	TRP	0	-0.016	-0.014	42.108	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	318	GLU	-1	-0.783	-0.868	37.956	0.029	0.029	0.000	0.000	0.000	0.000
312	A	319	ALA	0	0.026	0.016	35.776	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	320	PHE	0	-0.009	-0.021	32.901	0.003	0.003	0.000	0.000	0.000	0.000
314	A	321	ASP	-1	-0.723	-0.843	27.352	0.019	0.019	0.000	0.000	0.000	0.000
315	A	322	PRO	0	-0.044	-0.044	27.851	0.003	0.003	0.000	0.000	0.000	0.000
316	A	323	ASP	-1	-0.937	-0.953	25.633	0.039	0.039	0.000	0.000	0.000	0.000
317	A	324	GLY	0	-0.055	-0.019	28.444	0.008	0.008	0.000	0.000	0.000	0.000
318	A	325	GLU	-1	-0.937	-0.982	27.005	0.063	0.063	0.000	0.000	0.000	0.000
319	A	326	LEU	0	-0.080	-0.040	30.070	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	327	ILE	0	-0.032	0.004	30.227	0.000	0.000	0.000	0.000	0.000	0.000
321	A	328	VAL	0	-0.002	-0.018	31.667	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	329	GLN	0	-0.023	-0.007	34.808	0.004	0.004	0.000	0.000	0.000	0.000
323	A	330	LEU	0	-0.002	0.010	38.140	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	331	PHE	0	0.019	-0.005	40.392	0.003	0.003	0.000	0.000	0.000	0.000
325	A	332	GLY	0	0.075	0.033	44.718	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	333	ALA	0	-0.084	-0.034	47.303	0.002	0.002	0.000	0.000	0.000	0.000
327	A	334	ARG	1	0.800	0.883	47.984	-0.019	-0.019	0.000	0.000	0.000	0.000
328	A	335	LYS	1	0.868	0.924	48.355	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	336	PRO	0	0.010	-0.005	47.500	0.000	0.000	0.000	0.000	0.000	0.000
330	A	337	GLY	0	-0.002	-0.005	49.713	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	338	GLU	-1	-0.891	-0.915	52.598	0.010	0.010	0.000	0.000	0.000	0.000
332	A	339	PRO	0	0.035	0.020	52.549	0.001	0.001	0.000	0.000	0.000	0.000
333	A	340	GLU	-1	-0.783	-0.867	50.081	0.012	0.012	0.000	0.000	0.000	0.000
334	A	341	ARG	1	0.831	0.887	51.690	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	342	ASP	-1	-0.842	-0.928	53.496	0.008	0.008	0.000	0.000	0.000	0.000
336	A	343	ASP	-1	-0.771	-0.847	54.073	0.001	0.001	0.000	0.000	0.000	0.000
337	A	344	TRP	0	0.005	0.013	44.990	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	345	ARG	1	0.800	0.892	51.023	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	346	GLU	-1	-0.941	-0.973	52.726	0.000	0.000	0.000	0.000	0.000	0.000
340	A	347	LEU	0	0.018	0.014	49.075	0.000	0.000	0.000	0.000	0.000	0.000
341	A	348	ALA	0	0.020	0.015	48.356	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	349	GLU	-1	-0.784	-0.897	49.258	0.009	0.009	0.000	0.000	0.000	0.000
343	A	350	SER	0	-0.095	-0.035	51.429	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	351	PHE	0	0.017	0.013	48.407	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	352	LYS	1	0.839	0.905	49.912	0.002	0.002	0.000	0.000	0.000	0.000
346	A	353	ALA	0	0.047	0.038	48.260	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	354	LEU	0	-0.074	-0.032	44.114	-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:8:SER)