FMO DATABASE

FMODB ID: JQ439

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2838691.718864
FMO2-HF: Nuclear repulsion	2749649.067702
FMO2-HF: Total energy	-89042.651163
FMO2-MP2: Total energy	-89299.508655

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.
0.924	2.242	-0.008	-0.65	-0.66	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 : 0.052 / q_NPA : 0.024

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	0.936	0.982	3.927	1.816	3.134	-0.008	-0.650	-0.660	0.003
4	A	41	ILE	0	0.042	0.019	6.338	0.371	0.371	0.000	0.000	0.000	0.000
5	A	42	ASN	0	-0.107	-0.057	9.431	-0.124	-0.124	0.000	0.000	0.000	0.000
6	A	43	LEU	0	0.045	0.023	12.067	0.104	0.104	0.000	0.000	0.000	0.000
7	A	44	LYS	1	0.949	0.985	15.385	0.393	0.393	0.000	0.000	0.000	0.000
8	A	45	LYS	1	0.919	0.939	18.613	0.249	0.249	0.000	0.000	0.000	0.000
9	A	46	ASP	-1	-0.913	-0.954	21.893	-0.250	-0.250	0.000	0.000	0.000	0.000
10	A	47	CYS	0	-0.087	-0.013	19.102	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	48	VAL	0	0.027	0.012	21.181	0.016	0.016	0.000	0.000	0.000	0.000
12	A	49	ILE	0	-0.025	-0.015	17.503	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	50	LEU	0	-0.018	0.000	20.232	0.038	0.038	0.000	0.000	0.000	0.000
14	A	51	PHE	0	0.000	0.001	17.826	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	52	GLN	0	0.043	0.006	21.575	0.040	0.040	0.000	0.000	0.000	0.000
16	A	53	GLY	0	0.024	-0.001	22.323	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	54	ASP	-1	-0.754	-0.888	24.804	-0.134	-0.134	0.000	0.000	0.000	0.000
18	A	55	SEP	-2	-1.676	-1.804	27.682	-0.177	-0.177	0.000	0.000	0.000	0.000
19	A	56	ILE	0	-0.030	-0.004	23.612	0.001	0.001	0.000	0.000	0.000	0.000
20	A	57	THR	0	-0.031	-0.005	23.024	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	58	ASP	-1	-0.803	-0.881	25.103	-0.127	-0.127	0.000	0.000	0.000	0.000
22	A	59	CYS	0	-0.070	-0.033	28.133	0.001	0.001	0.000	0.000	0.000	0.000
23	A	60	GLY	0	0.054	0.019	29.998	0.000	0.000	0.000	0.000	0.000	0.000
24	A	61	ARG	1	0.857	0.963	28.817	0.154	0.154	0.000	0.000	0.000	0.000
25	A	62	ASP	-1	-0.862	-0.939	32.092	-0.101	-0.101	0.000	0.000	0.000	0.000
26	A	63	ARG	1	0.838	0.895	33.583	0.101	0.101	0.000	0.000	0.000	0.000
27	A	64	ASN	0	-0.022	-0.004	34.772	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	65	SER	0	-0.023	0.010	32.711	0.000	0.000	0.000	0.000	0.000	0.000
29	A	66	ASN	0	0.057	0.009	33.591	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	67	ARG	1	0.915	0.965	32.680	0.123	0.123	0.000	0.000	0.000	0.000
31	A	68	CYS	0	0.010	0.023	27.096	0.000	0.000	0.000	0.000	0.000	0.000
32	A	69	ASN	0	-0.016	-0.036	25.563	0.002	0.002	0.000	0.000	0.000	0.000
33	A	70	THR	0	0.010	0.018	27.776	0.005	0.005	0.000	0.000	0.000	0.000
34	A	71	MET	0	0.046	0.015	29.650	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	72	GLU	-1	-0.864	-0.932	31.320	-0.121	-0.121	0.000	0.000	0.000	0.000
36	A	73	GLN	0	-0.034	-0.006	27.943	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	74	PHE	0	0.002	-0.011	24.962	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	75	GLY	0	0.078	0.055	27.638	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	76	SER	0	-0.033	-0.025	29.186	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	77	GLY	0	0.058	0.017	26.143	0.007	0.007	0.000	0.000	0.000	0.000
41	A	78	TYR	0	0.063	0.002	19.226	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	79	VAL	0	0.028	0.067	21.347	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	80	LEU	0	0.005	0.023	22.271	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	81	PHE	0	-0.020	-0.021	22.035	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	82	THR	0	0.011	-0.037	16.651	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	83	ALA	0	0.008	0.009	18.906	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	84	THR	0	-0.018	-0.020	21.306	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	85	GLN	0	0.005	0.015	17.167	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	86	LEU	0	-0.030	-0.015	15.188	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	87	LEU	0	-0.063	-0.042	18.499	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	88	GLU	-1	-0.938	-0.963	20.490	-0.225	-0.225	0.000	0.000	0.000	0.000
52	A	89	GLY	0	0.014	0.001	17.543	0.001	0.001	0.000	0.000	0.000	0.000
53	A	90	LYS	1	0.854	0.934	11.997	0.650	0.650	0.000	0.000	0.000	0.000
54	A	91	ALA	0	0.085	0.047	18.137	0.000	0.000	0.000	0.000	0.000	0.000
55	A	92	ALA	0	-0.038	-0.022	20.357	0.012	0.012	0.000	0.000	0.000	0.000
56	A	93	LEU	0	-0.058	-0.027	16.474	0.004	0.004	0.000	0.000	0.000	0.000
57	A	94	GLN	0	-0.015	-0.008	21.040	0.007	0.007	0.000	0.000	0.000	0.000
58	A	95	PRO	0	0.029	0.032	19.807	0.005	0.005	0.000	0.000	0.000	0.000
59	A	96	LYS	1	0.963	0.979	22.186	0.257	0.257	0.000	0.000	0.000	0.000
60	A	97	ILE	0	-0.016	-0.003	20.732	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	98	TYR	0	0.003	-0.017	23.646	0.028	0.028	0.000	0.000	0.000	0.000
62	A	99	ASN	0	-0.044	-0.041	23.964	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	100	ARG	1	0.864	0.936	25.847	0.180	0.180	0.000	0.000	0.000	0.000
64	A	101	GLY	0	0.006	0.030	26.814	0.009	0.009	0.000	0.000	0.000	0.000
65	A	102	ILE	0	-0.063	-0.032	27.534	0.008	0.008	0.000	0.000	0.000	0.000
66	A	103	SER	0	0.008	-0.014	30.405	0.000	0.000	0.000	0.000	0.000	0.000
67	A	104	GLY	0	0.010	0.018	31.873	0.002	0.002	0.000	0.000	0.000	0.000
68	A	105	ASN	0	-0.019	-0.016	29.283	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	106	LYS	1	0.921	0.977	29.201	0.082	0.082	0.000	0.000	0.000	0.000
70	A	107	VAL	0	0.032	0.000	25.519	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	108	TYR	0	0.008	0.000	28.011	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	109	GLN	0	0.010	0.007	31.360	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	110	LEU	0	-0.032	0.004	24.910	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	111	ARG	1	0.907	0.941	28.809	0.131	0.131	0.000	0.000	0.000	0.000
75	A	112	GLU	-1	-0.930	-0.974	30.041	-0.097	-0.097	0.000	0.000	0.000	0.000
76	A	113	ARG	1	0.773	0.889	28.306	0.154	0.154	0.000	0.000	0.000	0.000
77	A	114	TRP	0	0.020	-0.001	23.064	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	115	GLU	-1	-0.811	-0.884	28.885	-0.156	-0.156	0.000	0.000	0.000	0.000
79	A	116	ILE	0	-0.002	-0.002	31.233	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	117	ASP	-1	-0.848	-0.924	29.365	-0.153	-0.153	0.000	0.000	0.000	0.000
81	A	118	CYS	0	-0.036	-0.052	24.487	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	119	LEU	0	-0.003	-0.002	26.114	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	120	ALA	0	-0.026	0.000	27.911	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	121	PHE	0	-0.061	-0.028	26.029	0.002	0.002	0.000	0.000	0.000	0.000
85	A	122	GLN	0	-0.048	-0.018	25.475	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	123	PRO	0	-0.002	0.009	20.950	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	124	ASP	-1	-0.809	-0.893	18.732	-0.412	-0.412	0.000	0.000	0.000	0.000
88	A	125	VAL	0	-0.053	-0.032	14.809	-0.076	-0.076	0.000	0.000	0.000	0.000
89	A	126	LEU	0	0.010	0.014	17.128	0.056	0.056	0.000	0.000	0.000	0.000
90	A	127	SER	0	0.015	0.004	16.788	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	128	ILE	0	0.002	-0.006	17.713	0.042	0.042	0.000	0.000	0.000	0.000
92	A	129	LEU	0	-0.018	0.003	18.526	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	130	ILE	0	0.014	0.005	20.801	0.012	0.012	0.000	0.000	0.000	0.000
94	A	131	GLY	0	0.063	0.025	22.733	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	132	VAL	0	0.041	0.030	25.170	0.013	0.013	0.000	0.000	0.000	0.000
96	A	133	ASN	0	-0.027	-0.056	27.039	0.003	0.003	0.000	0.000	0.000	0.000
97	A	134	ASP	-1	-0.835	-0.928	27.826	-0.100	-0.100	0.000	0.000	0.000	0.000
98	A	135	TYR	0	-0.004	0.000	29.136	0.007	0.007	0.000	0.000	0.000	0.000
99	A	136	TRP	0	0.052	0.029	30.786	0.005	0.005	0.000	0.000	0.000	0.000
100	A	137	HIS	0	0.006	0.010	32.742	0.005	0.005	0.000	0.000	0.000	0.000
101	A	138	THR	0	-0.106	-0.052	33.840	0.004	0.004	0.000	0.000	0.000	0.000
102	A	139	LEU	0	-0.046	-0.018	34.372	0.004	0.004	0.000	0.000	0.000	0.000
103	A	140	THR	0	-0.027	-0.018	36.487	0.002	0.002	0.000	0.000	0.000	0.000
104	A	141	HIS	0	-0.016	-0.010	36.805	0.002	0.002	0.000	0.000	0.000	0.000
105	A	142	GLY	0	-0.002	0.020	39.791	0.000	0.000	0.000	0.000	0.000	0.000
106	A	143	TYR	0	0.022	-0.001	32.270	0.001	0.001	0.000	0.000	0.000	0.000
107	A	144	LYS	1	0.874	0.909	37.418	0.040	0.040	0.000	0.000	0.000	0.000
108	A	145	GLY	0	0.006	0.025	33.820	0.002	0.002	0.000	0.000	0.000	0.000
109	A	146	THR	0	0.039	0.016	32.711	0.000	0.000	0.000	0.000	0.000	0.000
110	A	147	VAL	0	0.057	0.015	26.490	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	148	GLU	-1	-0.935	-0.964	27.871	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	149	THR	0	-0.032	-0.009	29.163	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	150	TYR	0	0.000	0.000	22.404	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	151	GLU	-1	-0.779	-0.879	23.104	-0.072	-0.072	0.000	0.000	0.000	0.000
115	A	152	ASN	0	-0.032	-0.026	24.849	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	153	ASP	-1	-0.877	-0.946	27.051	-0.103	-0.103	0.000	0.000	0.000	0.000
117	A	154	LEU	0	-0.020	-0.010	21.020	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	155	ARG	1	0.821	0.896	22.242	0.072	0.072	0.000	0.000	0.000	0.000
119	A	156	ALA	0	-0.016	-0.006	23.435	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	157	LEU	0	-0.016	-0.009	24.313	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	158	LEU	0	-0.014	0.013	18.422	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	159	LYS	1	0.898	0.953	21.405	0.116	0.116	0.000	0.000	0.000	0.000
123	A	160	TYR	0	-0.053	-0.062	23.226	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	161	THR	0	-0.005	-0.028	21.091	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	162	LYS	1	0.907	0.968	16.023	0.474	0.474	0.000	0.000	0.000	0.000
126	A	163	GLU	-1	-0.905	-0.953	21.221	-0.161	-0.161	0.000	0.000	0.000	0.000
127	A	164	LYS	1	0.899	0.953	24.678	0.161	0.161	0.000	0.000	0.000	0.000
128	A	165	LEU	0	-0.018	-0.003	22.523	0.007	0.007	0.000	0.000	0.000	0.000
129	A	166	PRO	0	0.031	0.023	20.846	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	167	ASN	0	-0.061	-0.042	18.267	-0.050	-0.050	0.000	0.000	0.000	0.000
131	A	168	THR	0	-0.027	-0.017	17.583	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	169	GLN	0	-0.048	-0.025	11.916	-0.206	-0.206	0.000	0.000	0.000	0.000
133	A	170	ILE	0	0.030	0.010	14.517	0.042	0.042	0.000	0.000	0.000	0.000
134	A	171	VAL	0	0.005	0.004	12.080	-0.111	-0.111	0.000	0.000	0.000	0.000
135	A	172	LEU	0	-0.008	0.004	13.568	0.073	0.073	0.000	0.000	0.000	0.000
136	A	173	CYS	0	-0.053	-0.029	14.097	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	174	GLU	-1	-0.854	-0.932	15.901	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	175	PRO	0	0.003	0.006	17.545	0.004	0.004	0.000	0.000	0.000	0.000
139	A	176	PHE	0	-0.038	-0.033	20.468	0.011	0.011	0.000	0.000	0.000	0.000
140	A	177	THR	0	-0.006	0.016	22.637	0.002	0.002	0.000	0.000	0.000	0.000
141	A	178	LEU	0	-0.021	0.001	24.675	0.008	0.008	0.000	0.000	0.000	0.000
142	A	179	ARG	1	0.945	0.958	27.204	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	180	ASP	-1	-0.888	-0.925	29.886	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	181	GLY	0	-0.016	-0.003	31.616	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	182	ALA	0	-0.068	-0.052	32.359	0.003	0.003	0.000	0.000	0.000	0.000
146	A	183	ALA	0	-0.029	-0.019	33.303	0.002	0.002	0.000	0.000	0.000	0.000
147	A	184	ILE	0	-0.067	-0.004	29.958	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	185	GLU	-1	-0.880	-0.941	33.592	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	186	ASP	-1	-0.842	-0.951	32.548	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	187	SER	0	-0.021	-0.014	33.822	0.000	0.000	0.000	0.000	0.000	0.000
151	A	188	LYS	1	0.941	0.974	36.083	0.018	0.018	0.000	0.000	0.000	0.000
152	A	189	TRP	0	0.033	0.030	28.476	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	190	TYR	0	-0.031	-0.017	27.179	0.001	0.001	0.000	0.000	0.000	0.000
154	A	191	PRO	0	0.019	-0.004	29.014	0.002	0.002	0.000	0.000	0.000	0.000
155	A	192	MET	0	-0.008	-0.003	28.238	0.000	0.000	0.000	0.000	0.000	0.000
156	A	193	PHE	0	0.057	0.025	24.253	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	194	ASP	-1	-0.900	-0.970	24.095	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	195	GLU	-1	-0.916	-0.963	23.246	0.003	0.003	0.000	0.000	0.000	0.000
159	A	196	PHE	0	0.015	0.002	24.052	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	197	ARG	1	0.877	0.954	19.445	0.005	0.005	0.000	0.000	0.000	0.000
161	A	198	LYS	1	0.901	0.960	19.028	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	199	SER	0	0.017	0.014	19.504	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	200	ALA	0	0.000	0.003	18.329	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	201	ARG	1	0.941	0.979	11.769	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	202	LYS	1	0.919	0.978	15.084	0.017	0.017	0.000	0.000	0.000	0.000
166	A	203	LEU	0	-0.017	-0.010	16.848	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	204	SER	0	-0.053	-0.032	12.978	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	205	GLU	-1	-0.901	-0.952	12.197	-0.071	-0.071	0.000	0.000	0.000	0.000
169	A	206	GLU	-1	-0.875	-0.935	13.279	-0.130	-0.130	0.000	0.000	0.000	0.000
170	A	207	PHE	0	-0.056	-0.034	15.693	0.000	0.000	0.000	0.000	0.000	0.000
171	A	208	ASN	0	-0.068	-0.027	9.107	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	209	THR	0	-0.055	-0.024	10.953	-0.119	-0.119	0.000	0.000	0.000	0.000
173	A	210	ILE	0	-0.010	-0.002	6.768	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	211	PHE	0	0.036	0.003	9.224	0.158	0.158	0.000	0.000	0.000	0.000
175	A	212	VAL	0	0.006	0.005	10.146	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	213	PRO	0	-0.026	-0.005	10.850	0.048	0.048	0.000	0.000	0.000	0.000
177	A	214	PHE	0	0.054	-0.001	13.977	0.028	0.028	0.000	0.000	0.000	0.000
178	A	215	GLN	0	-0.012	-0.003	17.007	0.008	0.008	0.000	0.000	0.000	0.000
179	A	216	SER	0	0.038	0.015	15.059	0.006	0.006	0.000	0.000	0.000	0.000
180	A	217	GLY	0	0.021	0.007	16.745	0.018	0.018	0.000	0.000	0.000	0.000
181	A	218	PHE	0	-0.001	-0.016	17.468	0.010	0.010	0.000	0.000	0.000	0.000
182	A	219	ASP	-1	-0.895	-0.949	20.108	0.015	0.015	0.000	0.000	0.000	0.000
183	A	220	ALA	0	-0.062	-0.032	18.884	0.014	0.014	0.000	0.000	0.000	0.000
184	A	221	ALA	0	0.027	0.009	20.922	0.005	0.005	0.000	0.000	0.000	0.000
185	A	222	VAL	0	-0.005	-0.009	22.678	0.003	0.003	0.000	0.000	0.000	0.000
186	A	223	LYS	1	0.883	0.950	23.119	-0.055	-0.055	0.000	0.000	0.000	0.000
187	A	224	LEU	0	-0.057	-0.017	22.279	0.005	0.005	0.000	0.000	0.000	0.000
188	A	225	ALA	0	0.008	0.006	26.594	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	226	PRO	0	0.056	0.027	28.227	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	227	ALA	0	0.068	0.023	28.223	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	228	ARG	1	0.895	0.938	29.186	0.018	0.018	0.000	0.000	0.000	0.000
192	A	229	TYR	0	-0.066	-0.010	27.398	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	230	TRP	0	-0.018	-0.018	23.414	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	231	SER	0	0.018	-0.007	27.187	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	232	ASN	0	0.012	0.025	29.072	0.007	0.007	0.000	0.000	0.000	0.000
196	A	233	ASP	-1	-0.717	-0.831	31.049	-0.063	-0.063	0.000	0.000	0.000	0.000
197	A	234	GLY	0	0.043	0.024	29.014	0.005	0.005	0.000	0.000	0.000	0.000
198	A	235	VAL	0	-0.030	-0.012	27.810	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	236	HIS	1	0.729	0.817	26.766	0.071	0.071	0.000	0.000	0.000	0.000
200	A	237	PRO	0	0.002	0.018	24.046	0.008	0.008	0.000	0.000	0.000	0.000
201	A	238	ASP	-1	-0.821	-0.912	26.780	-0.074	-0.074	0.000	0.000	0.000	0.000
202	A	239	LEU	0	-0.013	-0.029	26.779	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	240	PRO	0	-0.003	0.003	25.740	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	241	GLY	0	0.062	0.030	23.388	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	242	ARG	1	0.802	0.892	22.038	0.096	0.096	0.000	0.000	0.000	0.000
206	A	243	GLN	0	0.032	0.014	21.047	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	244	LEU	0	0.004	0.014	18.616	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	245	MET	0	-0.030	-0.006	17.405	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	246	ALA	0	0.017	0.013	16.431	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	247	ASN	0	0.024	0.001	15.602	-0.065	-0.065	0.000	0.000	0.000	0.000
211	A	248	MET	0	0.016	0.031	12.802	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	249	TRP	0	0.027	0.012	11.570	-0.106	-0.106	0.000	0.000	0.000	0.000
213	A	250	MET	0	-0.035	-0.009	11.515	-0.142	-0.142	0.000	0.000	0.000	0.000
214	A	251	GLU	-1	-0.985	-0.979	8.673	-0.298	-0.298	0.000	0.000	0.000	0.000
215	A	252	ALA	0	-0.016	-0.011	7.414	-0.188	-0.188	0.000	0.000	0.000	0.000
216	A	253	THR	0	-0.035	-0.039	6.633	-0.362	-0.362	0.000	0.000	0.000	0.000
217	A	254	GLY	0	0.047	0.035	6.375	-0.391	-0.391	0.000	0.000	0.000	0.000
218	A	255	LEU	0	-0.101	-0.050	7.244	0.051	0.051	0.000	0.000	0.000	0.000
219	A	256	LYS	1	0.971	0.986	9.768	0.472	0.472	0.000	0.000	0.000	0.000

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