FMO DATABASE

FMODB ID: 3JKQL

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	OptHSide
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	-2841993.882805
FMO2-HF: Nuclear repulsion	2752950.093878
FMO2-HF: Total energy	-89043.788927
FMO2-MP2: Total energy	-89300.671302

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.
0.964	2.291	-0.009	-0.654	-0.664	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 : 0.049 / q_NPA : 0.022

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	0.913	0.961	3.927	1.700	3.027	-0.009	-0.654	-0.664	0.003
4	A	41	ILE	0	0.030	0.020	6.399	0.351	0.351	0.000	0.000	0.000	0.000
5	A	42	ASN	0	-0.065	-0.032	9.015	-0.077	-0.077	0.000	0.000	0.000	0.000
6	A	43	LEU	0	0.030	0.019	12.097	0.105	0.105	0.000	0.000	0.000	0.000
7	A	44	LYS	1	0.881	0.930	15.417	0.371	0.371	0.000	0.000	0.000	0.000
8	A	45	LYS	1	0.907	0.917	18.596	0.247	0.247	0.000	0.000	0.000	0.000
9	A	46	ASP	-1	-0.900	-0.931	21.919	-0.244	-0.244	0.000	0.000	0.000	0.000
10	A	47	CYS	0	-0.079	-0.017	19.137	0.000	0.000	0.000	0.000	0.000	0.000
11	A	48	VAL	0	0.016	0.015	21.219	0.017	0.017	0.000	0.000	0.000	0.000
12	A	49	ILE	0	-0.025	-0.016	17.259	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	50	LEU	0	-0.011	0.001	20.300	0.036	0.036	0.000	0.000	0.000	0.000
14	A	51	PHE	0	0.010	0.007	17.848	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	52	GLN	0	0.058	0.020	21.647	0.036	0.036	0.000	0.000	0.000	0.000
16	A	53	GLY	0	-0.008	-0.020	22.396	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	54	ASP	-1	-0.753	-0.885	24.876	-0.126	-0.126	0.000	0.000	0.000	0.000
18	A	55	SEP	-2	-1.674	-1.813	27.750	-0.176	-0.176	0.000	0.000	0.000	0.000
19	A	56	ILE	0	-0.055	-0.017	23.717	0.001	0.001	0.000	0.000	0.000	0.000
20	A	57	THR	0	-0.043	-0.009	23.254	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	58	ASP	-1	-0.790	-0.855	25.168	-0.120	-0.120	0.000	0.000	0.000	0.000
22	A	59	CYS	0	-0.037	-0.021	28.231	0.002	0.002	0.000	0.000	0.000	0.000
23	A	60	GLY	0	0.032	0.015	30.057	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	61	ARG	1	0.855	0.954	28.963	0.148	0.148	0.000	0.000	0.000	0.000
25	A	62	ASP	-1	-0.833	-0.912	32.154	-0.097	-0.097	0.000	0.000	0.000	0.000
26	A	63	ARG	1	0.817	0.885	33.497	0.097	0.097	0.000	0.000	0.000	0.000
27	A	64	ASN	0	-0.059	-0.033	34.841	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	65	SER	0	-0.027	0.004	32.862	0.000	0.000	0.000	0.000	0.000	0.000
29	A	66	ASN	0	0.058	0.009	33.659	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	67	ARG	1	0.871	0.945	32.754	0.116	0.116	0.000	0.000	0.000	0.000
31	A	68	CYS	0	0.016	0.020	27.173	0.000	0.000	0.000	0.000	0.000	0.000
32	A	69	ASN	0	-0.024	-0.037	25.613	0.001	0.001	0.000	0.000	0.000	0.000
33	A	70	THR	0	-0.031	-0.015	27.830	0.006	0.006	0.000	0.000	0.000	0.000
34	A	71	MET	0	0.049	0.021	29.705	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	72	GLU	-1	-0.779	-0.885	31.367	-0.123	-0.123	0.000	0.000	0.000	0.000
36	A	73	GLN	0	-0.034	0.005	28.113	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	74	PHE	0	0.006	-0.012	24.859	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	75	GLY	0	0.073	0.050	27.697	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	76	SER	0	-0.047	-0.033	29.238	0.000	0.000	0.000	0.000	0.000	0.000
40	A	77	GLY	0	0.072	0.025	26.194	0.007	0.007	0.000	0.000	0.000	0.000
41	A	78	TYR	0	0.041	-0.011	19.036	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	79	VAL	0	0.027	0.044	21.397	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	80	LEU	0	0.011	0.022	22.324	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	81	PHE	0	-0.028	-0.018	22.028	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	82	THR	0	0.015	-0.010	16.670	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	83	ALA	0	0.007	0.008	18.951	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	84	THR	0	-0.016	-0.020	21.355	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	85	GLN	0	0.002	0.007	17.253	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	86	LEU	0	-0.028	-0.009	15.178	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	87	LEU	0	-0.062	-0.043	18.543	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	88	GLU	-1	-0.824	-0.902	19.840	-0.239	-0.239	0.000	0.000	0.000	0.000
52	A	89	GLY	0	-0.007	0.003	17.577	0.002	0.002	0.000	0.000	0.000	0.000
53	A	90	LYS	1	0.836	0.924	12.304	0.602	0.602	0.000	0.000	0.000	0.000
54	A	91	ALA	0	0.077	0.043	18.168	0.000	0.000	0.000	0.000	0.000	0.000
55	A	92	ALA	0	-0.036	-0.021	20.384	0.011	0.011	0.000	0.000	0.000	0.000
56	A	93	LEU	0	-0.052	-0.024	16.480	0.004	0.004	0.000	0.000	0.000	0.000
57	A	94	GLN	0	-0.019	-0.010	21.067	0.008	0.008	0.000	0.000	0.000	0.000
58	A	95	PRO	0	0.031	0.030	19.970	0.005	0.005	0.000	0.000	0.000	0.000
59	A	96	LYS	1	0.939	0.978	22.226	0.267	0.267	0.000	0.000	0.000	0.000
60	A	97	ILE	0	-0.011	-0.006	20.433	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	98	TYR	0	0.014	-0.010	23.707	0.025	0.025	0.000	0.000	0.000	0.000
62	A	99	ASN	0	-0.042	-0.038	24.032	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	100	ARG	1	0.854	0.918	25.919	0.172	0.172	0.000	0.000	0.000	0.000
64	A	101	GLY	0	0.038	0.045	26.857	0.009	0.009	0.000	0.000	0.000	0.000
65	A	102	ILE	0	-0.085	-0.030	27.605	0.008	0.008	0.000	0.000	0.000	0.000
66	A	103	SER	0	0.042	-0.010	30.476	0.001	0.001	0.000	0.000	0.000	0.000
67	A	104	GLY	0	0.005	0.020	31.984	0.002	0.002	0.000	0.000	0.000	0.000
68	A	105	ASN	0	-0.021	-0.022	29.515	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	106	LYS	1	0.908	0.968	29.291	0.079	0.079	0.000	0.000	0.000	0.000
70	A	107	VAL	0	0.021	-0.013	25.522	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	108	TYR	0	0.029	0.019	28.086	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	109	GLN	0	-0.036	-0.017	31.436	0.001	0.001	0.000	0.000	0.000	0.000
73	A	110	LEU	0	-0.049	-0.006	25.052	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	111	ARG	1	0.836	0.877	29.048	0.129	0.129	0.000	0.000	0.000	0.000
75	A	112	GLU	-1	-0.873	-0.939	30.120	-0.093	-0.093	0.000	0.000	0.000	0.000
76	A	113	ARG	1	0.772	0.869	28.426	0.147	0.147	0.000	0.000	0.000	0.000
77	A	114	TRP	0	0.032	0.002	23.080	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	115	GLU	-1	-0.759	-0.842	28.964	-0.153	-0.153	0.000	0.000	0.000	0.000
79	A	116	ILE	0	0.008	0.002	31.312	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	117	ASP	-1	-0.843	-0.914	29.320	-0.150	-0.150	0.000	0.000	0.000	0.000
81	A	118	CYS	0	-0.049	-0.048	24.355	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	119	LEU	0	0.000	0.002	26.146	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	120	ALA	0	-0.018	0.004	27.989	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	121	PHE	0	-0.049	-0.028	26.183	0.002	0.002	0.000	0.000	0.000	0.000
85	A	122	GLN	0	-0.054	-0.013	25.476	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	123	PRO	0	-0.001	0.010	21.021	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	124	ASP	-1	-0.747	-0.849	18.541	-0.409	-0.409	0.000	0.000	0.000	0.000
88	A	125	VAL	0	-0.051	-0.034	14.767	-0.073	-0.073	0.000	0.000	0.000	0.000
89	A	126	LEU	0	0.008	0.013	17.211	0.054	0.054	0.000	0.000	0.000	0.000
90	A	127	SER	0	0.023	0.013	16.951	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	128	ILE	0	0.001	-0.004	17.790	0.041	0.041	0.000	0.000	0.000	0.000
92	A	129	LEU	0	-0.010	0.006	18.599	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	130	ILE	0	0.006	0.002	20.871	0.012	0.012	0.000	0.000	0.000	0.000
94	A	131	GLY	0	0.066	0.024	22.801	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	132	VAL	0	0.036	0.031	25.236	0.012	0.012	0.000	0.000	0.000	0.000
96	A	133	ASN	0	-0.004	-0.024	27.099	0.006	0.006	0.000	0.000	0.000	0.000
97	A	134	ASP	-1	-0.829	-0.919	27.775	-0.097	-0.097	0.000	0.000	0.000	0.000
98	A	135	TYR	0	-0.008	0.001	29.177	0.006	0.006	0.000	0.000	0.000	0.000
99	A	136	TRP	0	0.053	0.023	30.846	0.004	0.004	0.000	0.000	0.000	0.000
100	A	137	HIS	0	0.017	0.019	32.800	0.006	0.006	0.000	0.000	0.000	0.000
101	A	138	THR	0	-0.104	-0.050	33.897	0.004	0.004	0.000	0.000	0.000	0.000
102	A	139	LEU	0	-0.048	-0.020	34.531	0.004	0.004	0.000	0.000	0.000	0.000
103	A	140	THR	0	-0.018	-0.012	36.736	0.002	0.002	0.000	0.000	0.000	0.000
104	A	141	HIS	0	-0.042	-0.031	36.742	0.002	0.002	0.000	0.000	0.000	0.000
105	A	142	GLY	0	0.005	0.025	39.853	0.000	0.000	0.000	0.000	0.000	0.000
106	A	143	TYR	0	0.031	0.004	31.947	0.001	0.001	0.000	0.000	0.000	0.000
107	A	144	LYS	1	0.873	0.909	37.482	0.038	0.038	0.000	0.000	0.000	0.000
108	A	145	GLY	0	0.006	0.025	33.888	0.002	0.002	0.000	0.000	0.000	0.000
109	A	146	THR	0	0.035	0.014	32.773	0.000	0.000	0.000	0.000	0.000	0.000
110	A	147	VAL	0	0.060	0.019	26.623	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	148	GLU	-1	-0.925	-0.958	27.888	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	149	THR	0	-0.016	0.000	29.180	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	150	TYR	0	-0.007	-0.001	22.459	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	151	GLU	-1	-0.730	-0.837	23.087	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	152	ASN	0	-0.056	-0.043	24.865	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	153	ASP	-1	-0.858	-0.933	27.068	-0.101	-0.101	0.000	0.000	0.000	0.000
117	A	154	LEU	0	-0.032	-0.018	20.789	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	155	ARG	1	0.775	0.853	21.851	0.072	0.072	0.000	0.000	0.000	0.000
119	A	156	ALA	0	-0.004	0.000	23.451	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	157	LEU	0	-0.020	-0.009	24.434	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	158	LEU	0	-0.014	0.010	18.462	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	159	LYS	1	0.845	0.903	21.420	0.117	0.117	0.000	0.000	0.000	0.000
123	A	160	TYR	0	-0.045	-0.051	23.240	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	161	THR	0	-0.004	-0.022	21.180	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	162	LYS	1	0.858	0.933	16.597	0.453	0.453	0.000	0.000	0.000	0.000
126	A	163	GLU	-1	-0.855	-0.904	21.235	-0.154	-0.154	0.000	0.000	0.000	0.000
127	A	164	LYS	1	0.898	0.953	24.690	0.157	0.157	0.000	0.000	0.000	0.000
128	A	165	LEU	0	-0.016	-0.007	22.622	0.006	0.006	0.000	0.000	0.000	0.000
129	A	166	PRO	0	0.046	0.028	20.845	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	167	ASN	0	-0.049	-0.030	18.287	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	168	THR	0	-0.024	-0.013	17.583	-0.045	-0.045	0.000	0.000	0.000	0.000
132	A	169	GLN	0	-0.038	-0.014	12.350	-0.184	-0.184	0.000	0.000	0.000	0.000
133	A	170	ILE	0	0.033	0.010	14.544	0.041	0.041	0.000	0.000	0.000	0.000
134	A	171	VAL	0	0.003	0.003	12.099	-0.106	-0.106	0.000	0.000	0.000	0.000
135	A	172	LEU	0	-0.006	0.005	13.652	0.070	0.070	0.000	0.000	0.000	0.000
136	A	173	CYS	0	-0.054	-0.029	14.167	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	174	GLU	-1	-0.787	-0.886	15.953	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	175	PRO	0	-0.013	-0.003	17.604	0.004	0.004	0.000	0.000	0.000	0.000
139	A	176	PHE	0	-0.014	-0.027	20.628	0.010	0.010	0.000	0.000	0.000	0.000
140	A	177	THR	0	0.007	0.011	22.685	0.002	0.002	0.000	0.000	0.000	0.000
141	A	178	LEU	0	-0.044	-0.003	24.727	0.008	0.008	0.000	0.000	0.000	0.000
142	A	179	ARG	1	0.920	0.934	27.208	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	180	ASP	-1	-0.889	-0.925	29.917	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	181	GLY	0	0.011	0.004	31.618	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	182	ALA	0	-0.064	-0.054	32.394	0.003	0.003	0.000	0.000	0.000	0.000
146	A	183	ALA	0	-0.028	-0.016	33.438	0.002	0.002	0.000	0.000	0.000	0.000
147	A	184	ILE	0	-0.052	-0.002	30.115	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	185	GLU	-1	-0.781	-0.869	33.633	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	186	ASP	-1	-0.779	-0.912	32.303	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	187	SER	0	-0.026	-0.010	33.858	0.000	0.000	0.000	0.000	0.000	0.000
151	A	188	LYS	1	0.817	0.891	36.126	0.016	0.016	0.000	0.000	0.000	0.000
152	A	189	TRP	0	0.026	0.026	28.456	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	190	TYR	0	-0.043	-0.017	26.904	0.001	0.001	0.000	0.000	0.000	0.000
154	A	191	PRO	0	0.016	-0.005	29.019	0.002	0.002	0.000	0.000	0.000	0.000
155	A	192	MET	0	0.004	0.001	28.279	0.000	0.000	0.000	0.000	0.000	0.000
156	A	193	PHE	0	0.050	0.022	24.627	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	194	ASP	-1	-0.851	-0.930	24.134	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	195	GLU	-1	-0.862	-0.918	23.291	0.008	0.008	0.000	0.000	0.000	0.000
159	A	196	PHE	0	0.017	-0.001	24.105	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	197	ARG	1	0.785	0.883	18.881	0.000	0.000	0.000	0.000	0.000	0.000
161	A	198	LYS	1	0.826	0.901	19.081	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	199	SER	0	-0.007	-0.008	19.520	0.000	0.000	0.000	0.000	0.000	0.000
163	A	200	ALA	0	-0.001	0.001	18.481	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	201	ARG	1	0.948	0.985	11.696	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	202	LYS	1	0.904	0.957	15.100	0.021	0.021	0.000	0.000	0.000	0.000
166	A	203	LEU	0	-0.016	-0.006	16.861	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	204	SER	0	-0.058	-0.041	12.952	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	205	GLU	-1	-0.903	-0.957	11.987	-0.077	-0.077	0.000	0.000	0.000	0.000
169	A	206	GLU	-1	-0.834	-0.889	13.292	-0.124	-0.124	0.000	0.000	0.000	0.000
170	A	207	PHE	0	-0.048	-0.028	15.706	0.001	0.001	0.000	0.000	0.000	0.000
171	A	208	ASN	0	-0.075	-0.028	8.751	0.037	0.037	0.000	0.000	0.000	0.000
172	A	209	THR	0	-0.059	-0.030	10.967	-0.123	-0.123	0.000	0.000	0.000	0.000
173	A	210	ILE	0	-0.003	0.001	6.898	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	211	PHE	0	0.036	0.007	9.295	0.152	0.152	0.000	0.000	0.000	0.000
175	A	212	VAL	0	0.009	0.005	10.205	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	213	PRO	0	-0.023	-0.003	10.952	0.039	0.039	0.000	0.000	0.000	0.000
177	A	214	PHE	0	0.058	-0.002	14.021	0.027	0.027	0.000	0.000	0.000	0.000
178	A	215	GLN	0	-0.011	-0.008	17.050	0.005	0.005	0.000	0.000	0.000	0.000
179	A	216	SER	0	0.013	0.007	15.109	0.015	0.015	0.000	0.000	0.000	0.000
180	A	217	GLY	0	0.029	0.009	16.749	0.018	0.018	0.000	0.000	0.000	0.000
181	A	218	PHE	0	0.013	-0.009	17.488	0.010	0.010	0.000	0.000	0.000	0.000
182	A	219	ASP	-1	-0.867	-0.924	20.173	0.020	0.020	0.000	0.000	0.000	0.000
183	A	220	ALA	0	-0.049	-0.024	18.906	0.014	0.014	0.000	0.000	0.000	0.000
184	A	221	ALA	0	0.037	0.019	20.928	0.005	0.005	0.000	0.000	0.000	0.000
185	A	222	VAL	0	-0.008	-0.011	22.688	0.002	0.002	0.000	0.000	0.000	0.000
186	A	223	LYS	1	0.824	0.914	22.365	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	224	LEU	0	-0.058	-0.019	22.184	0.004	0.004	0.000	0.000	0.000	0.000
188	A	225	ALA	0	0.013	0.010	26.593	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	226	PRO	0	0.059	0.032	28.239	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	227	ALA	0	0.062	0.019	28.244	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	228	ARG	1	0.880	0.932	29.213	0.013	0.013	0.000	0.000	0.000	0.000
192	A	229	TYR	0	-0.069	-0.014	27.217	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	230	TRP	0	-0.029	-0.027	23.548	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	231	SER	0	-0.007	-0.038	27.221	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	232	ASN	0	-0.016	0.011	29.108	0.008	0.008	0.000	0.000	0.000	0.000
196	A	233	ASP	-1	-0.744	-0.848	31.222	-0.058	-0.058	0.000	0.000	0.000	0.000
197	A	234	GLY	0	0.049	0.033	29.049	0.004	0.004	0.000	0.000	0.000	0.000
198	A	235	VAL	0	-0.024	-0.007	27.856	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	236	HIS	1	0.768	0.832	26.817	0.068	0.068	0.000	0.000	0.000	0.000
200	A	237	PRO	0	0.007	0.038	24.105	0.008	0.008	0.000	0.000	0.000	0.000
201	A	238	ASP	-1	-0.801	-0.895	26.824	-0.071	-0.071	0.000	0.000	0.000	0.000
202	A	239	LEU	0	-0.006	-0.028	26.815	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	240	PRO	0	-0.001	0.003	25.759	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	241	GLY	0	0.059	0.027	23.424	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	242	ARG	1	0.779	0.880	22.074	0.088	0.088	0.000	0.000	0.000	0.000
206	A	243	GLN	0	0.047	0.019	21.265	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	244	LEU	0	-0.008	0.007	18.415	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	245	MET	0	-0.024	-0.002	17.435	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	246	ALA	0	0.018	0.012	16.466	-0.037	-0.037	0.000	0.000	0.000	0.000
210	A	247	ASN	0	0.024	0.009	15.618	-0.063	-0.063	0.000	0.000	0.000	0.000
211	A	248	MET	0	0.018	0.030	12.832	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	249	TRP	0	0.026	0.006	11.615	-0.099	-0.099	0.000	0.000	0.000	0.000
213	A	250	MET	0	-0.036	-0.012	11.567	-0.135	-0.135	0.000	0.000	0.000	0.000
214	A	251	GLU	-1	-0.992	-0.981	8.736	-0.277	-0.277	0.000	0.000	0.000	0.000
215	A	252	ALA	0	-0.011	-0.008	7.446	-0.174	-0.174	0.000	0.000	0.000	0.000
216	A	253	THR	0	-0.031	-0.032	6.696	-0.342	-0.342	0.000	0.000	0.000	0.000
217	A	254	GLY	0	0.046	0.032	6.421	-0.384	-0.384	0.000	0.000	0.000	0.000
218	A	255	LEU	0	-0.088	-0.043	7.291	0.044	0.044	0.000	0.000	0.000	0.000
219	A	256	LYS	1	0.876	0.922	9.800	0.441	0.441	0.000	0.000	0.000	0.000

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