FMO DATABASE

FMODB ID: LNQJ9

Calculation Name: 4Q9A-A-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphoserine

ligand 3-letter code: SEP

PDB ID: 4Q9A

Chain ID: A

ChEMBL ID:

UniProt ID: A7ABD4

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	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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge	SEP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2851808.292005
FMO2-HF: Nuclear repulsion	2762763.997095
FMO2-HF: Total energy	-89044.29491
FMO2-MP2: Total energy	-89301.12264

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:38:ALA)

Summations of interaction energy for fragment #1(A:38:ALA)

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.
0.228	1.926	0.018	-0.876	-0.841	0.003

Interaction energy analysis for fragmet #1(A:38:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.018

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	40	LYS	1	0.879	0.945	3.535	1.100	2.798	0.018	-0.876	-0.841	0.003
4	A	41	ILE	0	0.007	0.011	6.052	0.329	0.329	0.000	0.000	0.000	0.000
5	A	42	ASN	0	-0.055	-0.025	8.715	-0.115	-0.115	0.000	0.000	0.000	0.000
6	A	43	LEU	0	0.025	0.007	11.782	0.106	0.106	0.000	0.000	0.000	0.000
7	A	44	LYS	1	0.886	0.945	15.295	0.391	0.391	0.000	0.000	0.000	0.000
8	A	45	LYS	1	0.922	0.928	18.583	0.248	0.248	0.000	0.000	0.000	0.000
9	A	46	ASP	-1	-0.884	-0.922	21.571	-0.252	-0.252	0.000	0.000	0.000	0.000
10	A	47	CYS	0	-0.055	-0.007	19.079	0.010	0.010	0.000	0.000	0.000	0.000
11	A	48	VAL	0	-0.003	0.014	21.183	0.022	0.022	0.000	0.000	0.000	0.000
12	A	49	ILE	0	-0.021	-0.009	16.997	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	50	LEU	0	-0.003	0.004	19.906	0.036	0.036	0.000	0.000	0.000	0.000
14	A	51	PHE	0	0.015	0.010	17.437	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	52	GLN	0	0.026	0.003	21.378	0.035	0.035	0.000	0.000	0.000	0.000
16	A	53	GLY	0	0.026	-0.002	22.143	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	54	ASP	-1	-0.770	-0.885	24.489	-0.111	-0.111	0.000	0.000	0.000	0.000
18	A	55	SEP	-2	-1.623	-1.788	27.081	-0.161	-0.161	0.000	0.000	0.000	0.000
19	A	56	ILE	0	-0.052	-0.009	23.366	0.002	0.002	0.000	0.000	0.000	0.000
20	A	57	THR	0	-0.054	-0.012	22.901	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	58	ASP	-1	-0.823	-0.870	24.853	-0.111	-0.111	0.000	0.000	0.000	0.000
22	A	59	CYS	0	-0.022	-0.004	27.715	0.003	0.003	0.000	0.000	0.000	0.000
23	A	60	GLY	0	0.030	0.024	29.582	0.001	0.001	0.000	0.000	0.000	0.000
24	A	61	ARG	1	0.841	0.938	28.632	0.142	0.142	0.000	0.000	0.000	0.000
25	A	62	ASP	-1	-0.853	-0.919	31.760	-0.094	-0.094	0.000	0.000	0.000	0.000
26	A	63	ARG	1	0.827	0.887	32.962	0.090	0.090	0.000	0.000	0.000	0.000
27	A	64	ASN	0	-0.055	-0.037	34.236	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	65	SER	0	-0.007	0.015	32.579	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	66	ASN	0	0.057	0.019	32.748	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	67	ARG	1	0.846	0.917	32.178	0.110	0.110	0.000	0.000	0.000	0.000
31	A	68	CYS	0	0.016	0.019	26.576	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	69	ASN	0	-0.030	-0.035	25.087	0.001	0.001	0.000	0.000	0.000	0.000
33	A	70	THR	0	-0.025	-0.024	27.292	0.007	0.007	0.000	0.000	0.000	0.000
34	A	71	MET	0	0.040	0.021	29.363	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	72	GLU	-1	-0.773	-0.865	31.147	-0.117	-0.117	0.000	0.000	0.000	0.000
36	A	73	GLN	0	-0.022	0.011	27.577	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	74	PHE	0	0.019	-0.009	24.438	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	75	GLY	0	0.068	0.043	27.276	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	76	SER	0	-0.057	-0.033	28.766	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	77	GLY	0	0.076	0.024	25.877	0.009	0.009	0.000	0.000	0.000	0.000
41	A	78	TYR	0	0.040	-0.014	18.712	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	79	VAL	0	0.006	0.032	21.168	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	80	LEU	0	0.031	0.032	22.094	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	81	PHE	0	-0.009	0.006	21.642	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	82	THR	0	0.013	-0.017	16.399	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	83	ALA	0	0.011	0.009	18.706	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	84	THR	0	-0.038	-0.037	21.020	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	85	GLN	0	-0.009	-0.010	17.007	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	86	LEU	0	-0.037	-0.011	14.869	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	87	LEU	0	-0.050	-0.035	18.127	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	88	GLU	-1	-0.788	-0.868	19.274	-0.203	-0.203	0.000	0.000	0.000	0.000
52	A	89	GLY	0	0.016	0.024	16.932	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	90	LYS	1	0.802	0.877	12.634	0.467	0.467	0.000	0.000	0.000	0.000
54	A	91	ALA	0	0.046	0.041	17.896	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	92	ALA	0	-0.027	-0.018	20.430	0.008	0.008	0.000	0.000	0.000	0.000
56	A	93	LEU	0	-0.046	-0.022	16.270	0.004	0.004	0.000	0.000	0.000	0.000
57	A	94	GLN	0	-0.030	-0.018	20.899	0.007	0.007	0.000	0.000	0.000	0.000
58	A	95	PRO	0	0.036	0.028	19.604	0.003	0.003	0.000	0.000	0.000	0.000
59	A	96	LYS	1	0.882	0.938	21.822	0.279	0.279	0.000	0.000	0.000	0.000
60	A	97	ILE	0	0.000	-0.003	20.054	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	98	TYR	0	0.003	-0.012	23.329	0.025	0.025	0.000	0.000	0.000	0.000
62	A	99	ASN	0	-0.045	-0.042	23.612	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	100	ARG	1	0.826	0.906	25.535	0.168	0.168	0.000	0.000	0.000	0.000
64	A	101	GLY	0	0.060	0.049	26.333	0.006	0.006	0.000	0.000	0.000	0.000
65	A	102	ILE	0	-0.088	-0.039	27.075	0.007	0.007	0.000	0.000	0.000	0.000
66	A	103	SER	0	0.061	0.003	29.960	0.000	0.000	0.000	0.000	0.000	0.000
67	A	104	GLY	0	0.001	0.010	31.772	0.000	0.000	0.000	0.000	0.000	0.000
68	A	105	ASN	0	-0.020	-0.019	29.230	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	106	LYS	1	0.878	0.953	29.026	0.078	0.078	0.000	0.000	0.000	0.000
70	A	107	VAL	0	0.008	-0.008	24.981	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	108	TYR	0	0.028	0.017	27.583	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	109	GLN	0	-0.060	-0.042	30.863	0.002	0.002	0.000	0.000	0.000	0.000
73	A	110	LEU	0	-0.032	-0.001	24.525	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	111	ARG	1	0.782	0.844	28.537	0.134	0.134	0.000	0.000	0.000	0.000
75	A	112	GLU	-1	-0.859	-0.923	29.919	-0.092	-0.092	0.000	0.000	0.000	0.000
76	A	113	ARG	1	0.779	0.873	27.999	0.142	0.142	0.000	0.000	0.000	0.000
77	A	114	TRP	0	0.032	0.009	22.694	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	115	GLU	-1	-0.742	-0.834	28.651	-0.159	-0.159	0.000	0.000	0.000	0.000
79	A	116	ILE	0	-0.014	0.003	30.930	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	117	ASP	-1	-0.817	-0.912	28.851	-0.151	-0.151	0.000	0.000	0.000	0.000
81	A	118	CYS	0	-0.063	-0.044	23.830	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	119	LEU	0	0.002	-0.004	25.354	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	120	ALA	0	0.010	0.016	27.244	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	121	PHE	0	-0.043	-0.024	25.767	0.000	0.000	0.000	0.000	0.000	0.000
85	A	122	GLN	0	-0.068	-0.024	24.990	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	123	PRO	0	0.005	0.017	20.375	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	124	ASP	-1	-0.742	-0.855	17.918	-0.440	-0.440	0.000	0.000	0.000	0.000
88	A	125	VAL	0	-0.040	-0.021	14.366	-0.083	-0.083	0.000	0.000	0.000	0.000
89	A	126	LEU	0	0.021	0.016	16.700	0.057	0.057	0.000	0.000	0.000	0.000
90	A	127	SER	0	0.014	0.014	16.485	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	128	ILE	0	0.007	-0.005	17.263	0.038	0.038	0.000	0.000	0.000	0.000
92	A	129	LEU	0	-0.014	0.006	18.249	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	130	ILE	0	0.025	0.015	20.654	0.010	0.010	0.000	0.000	0.000	0.000
94	A	131	GLY	0	0.070	0.029	22.475	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	132	VAL	0	-0.003	0.007	24.933	0.012	0.012	0.000	0.000	0.000	0.000
96	A	133	ASN	0	-0.016	-0.031	26.585	0.009	0.009	0.000	0.000	0.000	0.000
97	A	134	ASP	-1	-0.811	-0.917	27.332	-0.092	-0.092	0.000	0.000	0.000	0.000
98	A	135	TYR	0	-0.022	-0.009	28.622	0.005	0.005	0.000	0.000	0.000	0.000
99	A	136	TRP	0	0.049	0.025	30.377	0.003	0.003	0.000	0.000	0.000	0.000
100	A	137	HIS	0	0.033	0.023	32.344	0.005	0.005	0.000	0.000	0.000	0.000
101	A	138	THR	0	-0.094	-0.053	33.695	0.003	0.003	0.000	0.000	0.000	0.000
102	A	139	LEU	0	-0.038	-0.012	34.384	0.003	0.003	0.000	0.000	0.000	0.000
103	A	140	THR	0	-0.006	-0.008	36.198	0.002	0.002	0.000	0.000	0.000	0.000
104	A	141	HIS	0	-0.055	-0.036	36.163	0.002	0.002	0.000	0.000	0.000	0.000
105	A	142	GLY	0	0.012	0.030	39.527	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	143	TYR	0	0.014	0.000	31.768	0.001	0.001	0.000	0.000	0.000	0.000
107	A	144	LYS	1	0.873	0.910	37.132	0.037	0.037	0.000	0.000	0.000	0.000
108	A	145	GLY	0	0.004	0.029	33.186	0.001	0.001	0.000	0.000	0.000	0.000
109	A	146	THR	0	-0.003	-0.035	32.234	0.001	0.001	0.000	0.000	0.000	0.000
110	A	147	VAL	0	0.030	0.004	26.145	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	148	GLU	-1	-0.855	-0.900	27.338	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	149	THR	0	-0.008	0.009	28.986	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	150	TYR	0	-0.024	-0.006	21.927	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	151	GLU	-1	-0.713	-0.815	22.984	-0.075	-0.075	0.000	0.000	0.000	0.000
115	A	152	ASN	0	-0.029	-0.032	24.669	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	153	ASP	-1	-0.847	-0.927	27.187	-0.103	-0.103	0.000	0.000	0.000	0.000
117	A	154	LEU	0	-0.025	-0.011	20.315	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	155	ARG	1	0.762	0.838	22.266	0.078	0.078	0.000	0.000	0.000	0.000
119	A	156	ALA	0	-0.007	-0.006	23.588	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	157	LEU	0	-0.017	-0.003	23.850	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	158	LEU	0	-0.014	0.014	18.046	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	159	LYS	1	0.833	0.900	21.412	0.133	0.133	0.000	0.000	0.000	0.000
123	A	160	TYR	0	-0.033	-0.043	23.210	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	161	THR	0	-0.004	-0.030	20.956	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	162	LYS	1	0.831	0.908	16.388	0.492	0.492	0.000	0.000	0.000	0.000
126	A	163	GLU	-1	-0.823	-0.895	21.517	-0.171	-0.171	0.000	0.000	0.000	0.000
127	A	164	LYS	1	0.876	0.947	24.941	0.171	0.171	0.000	0.000	0.000	0.000
128	A	165	LEU	0	-0.010	0.003	22.533	0.007	0.007	0.000	0.000	0.000	0.000
129	A	166	PRO	0	0.040	0.029	20.748	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	167	ASN	0	-0.025	-0.019	18.446	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	168	THR	0	-0.028	-0.005	17.368	-0.053	-0.053	0.000	0.000	0.000	0.000
132	A	169	GLN	0	-0.022	-0.013	12.360	-0.189	-0.189	0.000	0.000	0.000	0.000
133	A	170	ILE	0	0.018	0.002	13.620	0.068	0.068	0.000	0.000	0.000	0.000
134	A	171	VAL	0	0.009	0.001	11.641	-0.112	-0.112	0.000	0.000	0.000	0.000
135	A	172	LEU	0	0.000	0.015	13.352	0.067	0.067	0.000	0.000	0.000	0.000
136	A	173	CYS	0	-0.051	-0.030	13.957	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	174	GLU	-1	-0.769	-0.873	15.755	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	175	PRO	0	-0.051	-0.012	17.412	0.003	0.003	0.000	0.000	0.000	0.000
139	A	176	PHE	0	0.002	-0.020	20.380	0.014	0.014	0.000	0.000	0.000	0.000
140	A	177	THR	0	0.008	0.006	22.359	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	178	LEU	0	-0.054	-0.023	24.588	0.009	0.009	0.000	0.000	0.000	0.000
142	A	179	ARG	1	0.916	0.942	26.582	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	180	ASP	-1	-0.852	-0.901	30.015	0.005	0.005	0.000	0.000	0.000	0.000
144	A	181	GLY	0	0.058	0.026	32.049	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	182	ALA	0	-0.079	-0.037	32.624	0.003	0.003	0.000	0.000	0.000	0.000
146	A	183	ALA	0	-0.009	-0.007	33.493	0.000	0.000	0.000	0.000	0.000	0.000
147	A	184	ILE	0	-0.048	-0.005	29.839	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	185	GLU	-1	-0.733	-0.827	33.324	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	186	ASP	-1	-0.788	-0.906	31.879	0.015	0.015	0.000	0.000	0.000	0.000
150	A	187	SER	0	-0.033	-0.036	33.680	0.001	0.001	0.000	0.000	0.000	0.000
151	A	188	LYS	1	0.783	0.876	35.612	0.006	0.006	0.000	0.000	0.000	0.000
152	A	189	TRP	0	0.026	0.025	28.086	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	190	TYR	0	-0.044	-0.020	26.723	0.000	0.000	0.000	0.000	0.000	0.000
154	A	191	PRO	0	0.028	0.005	28.493	0.002	0.002	0.000	0.000	0.000	0.000
155	A	192	MET	0	0.006	0.006	27.852	0.000	0.000	0.000	0.000	0.000	0.000
156	A	193	PHE	0	0.051	0.027	24.073	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	194	ASP	-1	-0.834	-0.931	23.726	0.011	0.011	0.000	0.000	0.000	0.000
158	A	195	GLU	-1	-0.861	-0.904	23.279	0.021	0.021	0.000	0.000	0.000	0.000
159	A	196	PHE	0	0.017	0.002	23.680	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	197	ARG	1	0.788	0.879	18.500	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	198	LYS	1	0.812	0.893	19.081	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	199	SER	0	0.005	-0.026	19.393	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	200	ALA	0	-0.002	0.000	18.491	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	201	ARG	1	0.881	0.939	11.290	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	202	LYS	1	0.888	0.953	15.206	0.021	0.021	0.000	0.000	0.000	0.000
166	A	203	LEU	0	-0.017	-0.001	17.165	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	204	SER	0	-0.054	-0.045	12.570	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	205	GLU	-1	-0.864	-0.925	12.202	-0.078	-0.078	0.000	0.000	0.000	0.000
169	A	206	GLU	-1	-0.839	-0.907	13.674	-0.131	-0.131	0.000	0.000	0.000	0.000
170	A	207	PHE	0	-0.044	-0.026	15.850	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	208	ASN	0	-0.083	-0.034	8.667	0.044	0.044	0.000	0.000	0.000	0.000
172	A	209	THR	0	-0.051	-0.024	11.082	-0.132	-0.132	0.000	0.000	0.000	0.000
173	A	210	ILE	0	0.006	0.003	6.498	-0.054	-0.054	0.000	0.000	0.000	0.000
174	A	211	PHE	0	0.026	0.013	8.949	0.150	0.150	0.000	0.000	0.000	0.000
175	A	212	VAL	0	0.013	0.003	9.792	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	213	PRO	0	0.000	0.014	11.011	0.025	0.025	0.000	0.000	0.000	0.000
177	A	214	PHE	0	0.061	-0.004	14.017	0.030	0.030	0.000	0.000	0.000	0.000
178	A	215	GLN	0	-0.037	-0.017	16.953	0.002	0.002	0.000	0.000	0.000	0.000
179	A	216	SER	0	0.007	0.001	15.298	0.015	0.015	0.000	0.000	0.000	0.000
180	A	217	GLY	0	0.015	0.013	16.927	0.021	0.021	0.000	0.000	0.000	0.000
181	A	218	PHE	0	0.010	-0.009	17.541	0.011	0.011	0.000	0.000	0.000	0.000
182	A	219	ASP	-1	-0.844	-0.911	20.205	0.050	0.050	0.000	0.000	0.000	0.000
183	A	220	ALA	0	-0.043	-0.023	19.087	0.013	0.013	0.000	0.000	0.000	0.000
184	A	221	ALA	0	0.035	0.016	21.068	0.002	0.002	0.000	0.000	0.000	0.000
185	A	222	VAL	0	-0.002	-0.015	22.847	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	223	LYS	1	0.823	0.916	22.473	-0.085	-0.085	0.000	0.000	0.000	0.000
187	A	224	LEU	0	-0.057	-0.016	22.285	0.005	0.005	0.000	0.000	0.000	0.000
188	A	225	ALA	0	0.009	0.009	26.745	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	226	PRO	0	0.057	0.036	28.226	0.001	0.001	0.000	0.000	0.000	0.000
190	A	227	ALA	0	0.047	0.011	28.211	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	228	ARG	1	0.826	0.900	29.145	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	229	TYR	0	-0.031	-0.005	27.106	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	230	TRP	0	-0.030	-0.032	23.445	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	231	SER	0	-0.014	-0.038	26.673	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	232	ASN	0	-0.049	-0.005	28.816	0.006	0.006	0.000	0.000	0.000	0.000
196	A	233	ASP	-1	-0.738	-0.859	31.108	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	234	GLY	0	0.049	0.034	29.028	0.004	0.004	0.000	0.000	0.000	0.000
198	A	235	VAL	0	-0.022	-0.008	27.641	0.000	0.000	0.000	0.000	0.000	0.000
199	A	236	HIS	1	0.781	0.836	26.694	0.055	0.055	0.000	0.000	0.000	0.000
200	A	237	PRO	0	0.027	0.043	23.847	0.008	0.008	0.000	0.000	0.000	0.000
201	A	238	ASP	-1	-0.816	-0.903	26.422	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	239	LEU	0	-0.015	-0.020	26.293	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	240	PRO	0	0.019	0.015	25.352	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	241	GLY	0	0.061	0.028	22.899	0.000	0.000	0.000	0.000	0.000	0.000
205	A	242	ARG	1	0.770	0.862	21.633	0.069	0.069	0.000	0.000	0.000	0.000
206	A	243	GLN	0	0.062	0.027	20.999	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	244	LEU	0	-0.026	0.002	17.905	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	245	MET	0	-0.027	-0.009	17.143	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	246	ALA	0	0.024	0.018	16.176	-0.034	-0.034	0.000	0.000	0.000	0.000
210	A	247	ASN	0	0.008	0.004	15.459	-0.060	-0.060	0.000	0.000	0.000	0.000
211	A	248	MET	0	0.025	0.022	12.627	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	249	TRP	0	0.025	0.004	11.402	-0.090	-0.090	0.000	0.000	0.000	0.000
213	A	250	MET	0	-0.011	0.008	11.196	-0.146	-0.146	0.000	0.000	0.000	0.000
214	A	251	GLU	-1	-0.983	-0.976	8.716	-0.113	-0.113	0.000	0.000	0.000	0.000
215	A	252	ALA	0	0.009	0.006	7.099	-0.166	-0.166	0.000	0.000	0.000	0.000
216	A	253	THR	0	-0.037	-0.042	6.567	-0.314	-0.314	0.000	0.000	0.000	0.000
217	A	254	GLY	0	0.017	0.013	5.730	-0.399	-0.399	0.000	0.000	0.000	0.000
218	A	255	LEU	0	-0.054	-0.033	6.538	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	256	LYS	1	0.845	0.907	9.944	0.357	0.357	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:ALA)