FMO DATABASE

FMODB ID: V6R41

Calculation Name: 7AAT-A-Xray549

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate

Ligand 3-letter code: PLP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7AAT

Chain ID: A

ChEMBL ID:

UniProt ID: P00508

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	401
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6974461.224466
FMO2-HF: Nuclear repulsion	6815695.646019
FMO2-HF: Total energy	-158765.578447
FMO2-MP2: Total energy	-159224.70153

3D Structure Molmil

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
56.957	63.008	4.217	-3.676	-6.593	-0.023

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.925

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	5	TRP	0	0.008	-0.002	2.363	-8.928	-3.105	4.218	-3.642	-6.399	-0.023
4	A	6	TRP	0	0.050	0.010	4.836	4.772	5.000	-0.001	-0.034	-0.194	0.000
5	A	7	SER	0	-0.039	-0.016	7.096	3.945	3.945	0.000	0.000	0.000	0.000
6	A	8	HIS	0	0.026	0.024	9.174	1.014	1.014	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.055	-0.023	11.014	1.692	1.692	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.916	-0.950	13.419	-16.593	-16.593	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.043	-0.020	16.806	-0.165	-0.165	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.015	0.012	18.585	0.619	0.619	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.003	-0.017	20.922	0.287	0.287	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.007	0.018	24.697	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.818	-0.926	26.516	-10.098	-10.098	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.004	-0.011	28.953	0.205	0.205	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.031	-0.009	32.550	0.320	0.320	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.001	0.008	27.083	0.263	0.263	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.046	0.022	31.357	0.132	0.132	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.019	-0.010	32.622	0.232	0.232	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.042	-0.025	33.212	0.309	0.309	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.944	-0.980	29.119	-10.568	-10.568	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.051	-0.022	33.971	0.127	0.127	0.000	0.000	0.000	0.000
22	A	24	PHE	0	0.039	0.026	36.962	0.132	0.132	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.914	0.952	31.704	9.935	9.935	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.931	0.964	32.908	9.401	9.401	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.761	-0.815	38.059	-7.165	-7.165	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.031	0.015	41.753	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	29	ASN	0	0.014	0.013	44.465	0.253	0.253	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.003	-0.011	46.713	-0.087	-0.087	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.925	0.967	48.758	5.909	5.909	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.801	0.913	40.834	7.725	7.725	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.030	-0.010	45.603	0.046	0.046	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.016	-0.007	38.115	-0.103	-0.103	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.015	0.012	42.457	0.035	0.035	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.060	0.024	39.045	0.003	0.003	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.037	-0.006	38.331	-0.258	-0.258	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.017	0.007	37.607	0.176	0.176	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.059	-0.034	38.527	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	40	TYR	0	0.088	0.033	40.444	0.040	0.040	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.843	0.931	38.491	7.652	7.652	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.767	-0.881	45.504	-6.487	-6.487	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.779	-0.863	48.907	-6.038	-6.038	0.000	0.000	0.000	0.000
42	A	44	ASN	0	-0.068	-0.023	49.560	0.124	0.124	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.039	0.023	46.438	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.915	0.957	44.196	6.442	6.442	0.000	0.000	0.000	0.000
45	A	47	PRO	0	-0.044	-0.038	40.417	0.061	0.061	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.025	-0.017	42.982	0.062	0.062	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.033	-0.022	42.386	-0.152	-0.152	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.011	0.005	45.121	0.115	0.115	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.007	-0.016	47.975	-0.068	-0.068	0.000	0.000	0.000	0.000
50	A	52	CYS	0	-0.055	-0.021	49.953	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.023	0.003	43.633	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.871	0.920	42.146	7.246	7.246	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.865	0.910	47.560	5.862	5.862	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.027	0.016	46.667	0.018	0.018	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.844	-0.917	41.893	-7.544	-7.544	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.005	0.009	45.240	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	59	MET	0	-0.013	-0.010	48.101	0.035	0.035	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.024	-0.014	42.569	0.014	0.014	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.019	-0.009	44.641	-0.054	-0.054	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.030	-0.018	45.656	0.014	0.014	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.931	0.959	47.819	6.493	6.493	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.907	0.967	45.469	6.880	6.880	0.000	0.000	0.000	0.000
63	A	66	MET	0	-0.007	0.009	43.277	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.794	-0.885	40.500	-7.907	-7.907	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.892	0.915	35.729	8.383	8.383	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.865	-0.907	35.634	-8.889	-8.889	0.000	0.000	0.000	0.000
67	A	70	TYR	0	-0.025	-0.019	29.485	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.015	0.006	35.609	0.310	0.310	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.022	0.002	36.270	-0.220	-0.220	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.013	-0.004	33.361	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.014	0.000	35.539	-0.126	-0.126	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.026	0.001	37.978	0.088	0.088	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.019	-0.005	38.936	0.118	0.118	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.053	0.021	42.093	0.059	0.059	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.889	-0.939	45.244	-6.571	-6.571	0.000	0.000	0.000	0.000
76	A	79	PHE	0	-0.022	-0.015	40.468	0.063	0.063	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.013	0.000	41.694	0.082	0.082	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.911	0.956	44.481	6.340	6.340	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.032	0.014	48.007	0.102	0.102	0.000	0.000	0.000	0.000
80	A	83	SER	0	0.003	-0.006	44.570	0.024	0.024	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.042	0.038	46.710	0.034	0.034	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.835	-0.909	48.565	-5.952	-5.952	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.043	-0.016	47.708	0.126	0.126	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.006	0.008	47.626	0.085	0.085	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.003	-0.003	49.713	0.082	0.082	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.012	0.013	52.491	0.127	0.127	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.874	-0.946	55.345	-5.409	-5.409	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.033	-0.025	56.932	0.064	0.064	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.011	0.005	54.929	0.090	0.090	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.751	-0.865	56.616	-5.774	-5.774	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.038	0.025	52.555	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	95	PHE	0	-0.044	-0.015	51.321	-0.104	-0.104	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.888	0.931	53.944	5.275	5.275	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.037	-0.025	55.856	0.004	0.004	0.000	0.000	0.000	0.000
95	A	98	GLY	0	-0.002	0.001	52.615	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.712	0.854	51.186	5.890	5.890	0.000	0.000	0.000	0.000
97	A	100	TYR	0	-0.012	-0.009	47.095	-0.125	-0.125	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.001	0.001	42.378	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.012	-0.026	42.818	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.032	-0.015	37.631	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	GLN	0	0.016	0.014	36.638	0.150	0.150	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.037	0.021	34.417	-0.218	-0.218	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.005	0.001	29.565	0.143	0.143	0.000	0.000	0.000	0.000
104	A	107	SER	0	0.022	-0.010	32.815	-0.091	-0.091	0.000	0.000	0.000	0.000
105	A	108	GLY	0	0.044	0.038	35.554	-0.061	-0.061	0.000	0.000	0.000	0.000
106	A	109	THR	0	0.018	-0.002	30.809	0.117	0.117	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.013	0.012	31.195	-0.183	-0.183	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.035	-0.022	32.150	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.007	0.003	34.593	0.023	0.023	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.896	0.967	25.318	11.771	11.771	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.026	0.013	31.996	-0.106	-0.106	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.036	0.012	33.223	0.053	0.053	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.019	-0.010	32.527	0.106	0.106	0.000	0.000	0.000	0.000
114	A	117	ASN	0	0.043	0.002	28.034	-0.108	-0.108	0.000	0.000	0.000	0.000
115	A	118	PHE	0	0.002	0.006	32.056	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.005	-0.005	35.371	0.130	0.130	0.000	0.000	0.000	0.000
117	A	120	GLN	0	-0.010	0.006	30.529	0.181	0.181	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.959	0.998	29.508	10.184	10.184	0.000	0.000	0.000	0.000
119	A	122	PHE	0	0.008	-0.009	34.448	0.086	0.086	0.000	0.000	0.000	0.000
120	A	123	PHE	0	-0.013	0.005	38.166	0.252	0.252	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.910	0.946	39.577	7.176	7.176	0.000	0.000	0.000	0.000
122	A	125	PHE	0	-0.013	-0.004	40.607	0.064	0.064	0.000	0.000	0.000	0.000
123	A	126	SER	0	0.079	0.057	41.263	0.016	0.016	0.000	0.000	0.000	0.000
124	A	129	ARG	1	0.814	0.877	34.397	8.650	8.650	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.850	-0.898	36.943	-8.390	-8.390	0.000	0.000	0.000	0.000
126	A	133	VAL	0	-0.012	-0.010	36.802	0.216	0.216	0.000	0.000	0.000	0.000
127	A	134	TYR	0	0.035	0.010	39.169	-0.119	-0.119	0.000	0.000	0.000	0.000
128	A	135	LEU	0	-0.002	-0.010	36.561	0.066	0.066	0.000	0.000	0.000	0.000
129	A	136	PRO	0	0.008	0.017	41.286	0.080	0.080	0.000	0.000	0.000	0.000
130	A	137	LYS	1	0.935	0.988	42.223	6.976	6.976	0.000	0.000	0.000	0.000
131	A	138	PRO	0	-0.011	-0.012	41.413	0.177	0.177	0.000	0.000	0.000	0.000
132	A	139	SER	0	0.087	0.016	39.185	0.230	0.230	0.000	0.000	0.000	0.000
133	A	140	TRP	0	0.014	0.007	33.903	-0.216	-0.216	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.041	0.016	34.413	-0.122	-0.122	0.000	0.000	0.000	0.000
135	A	142	ASN	0	0.002	-0.011	30.266	-0.449	-0.449	0.000	0.000	0.000	0.000
136	A	143	HIS	0	0.006	-0.002	32.039	-0.192	-0.192	0.000	0.000	0.000	0.000
137	A	144	THR	0	0.015	0.018	31.061	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	145	PRO	0	-0.004	-0.004	27.529	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	146	ILE	0	-0.039	-0.008	28.812	-0.163	-0.163	0.000	0.000	0.000	0.000
140	A	147	PHE	0	0.026	-0.002	30.646	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.993	1.010	27.631	11.162	11.162	0.000	0.000	0.000	0.000
142	A	149	ASP	-1	-0.901	-0.959	25.236	-12.654	-12.654	0.000	0.000	0.000	0.000
143	A	150	ALA	0	-0.094	-0.044	26.436	-0.285	-0.285	0.000	0.000	0.000	0.000
144	A	151	GLY	0	-0.002	0.003	29.127	0.083	0.083	0.000	0.000	0.000	0.000
145	A	152	LEU	0	-0.092	-0.042	29.761	0.277	0.277	0.000	0.000	0.000	0.000
146	A	154	GLN	0	0.021	0.008	32.553	-0.270	-0.270	0.000	0.000	0.000	0.000
147	A	155	LEU	0	-0.057	-0.026	32.977	0.115	0.115	0.000	0.000	0.000	0.000
148	A	156	GLN	0	-0.005	-0.002	36.511	0.122	0.122	0.000	0.000	0.000	0.000
149	A	157	ALA	0	-0.039	-0.025	40.110	-0.058	-0.058	0.000	0.000	0.000	0.000
150	A	158	TYR	0	-0.025	-0.015	42.440	0.191	0.191	0.000	0.000	0.000	0.000
151	A	159	ARG	1	0.715	0.826	45.768	6.163	6.163	0.000	0.000	0.000	0.000
152	A	160	TYR	0	-0.026	-0.038	46.717	0.037	0.037	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.042	0.031	47.362	0.126	0.126	0.000	0.000	0.000	0.000
154	A	162	ASP	-1	-0.761	-0.861	49.245	-6.020	-6.020	0.000	0.000	0.000	0.000
155	A	163	PRO	0	-0.062	-0.054	48.792	0.055	0.055	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.868	0.945	51.376	5.924	5.924	0.000	0.000	0.000	0.000
157	A	165	THR	0	-0.004	-0.013	55.086	0.055	0.055	0.000	0.000	0.000	0.000
158	A	166	CYS	0	-0.043	0.003	51.965	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	167	SER	0	0.025	-0.007	52.716	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	168	LEU	0	0.019	0.009	51.019	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	169	ASP	-1	-0.833	-0.926	51.456	-6.002	-6.002	0.000	0.000	0.000	0.000
162	A	170	PHE	0	0.008	-0.019	52.979	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	171	THR	0	0.001	0.010	55.210	0.008	0.008	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.048	0.008	52.733	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	173	ALA	0	-0.024	-0.007	50.702	-0.085	-0.085	0.000	0.000	0.000	0.000
166	A	174	MET	0	0.012	0.011	51.738	-0.102	-0.102	0.000	0.000	0.000	0.000
167	A	175	GLU	-1	-0.839	-0.892	53.848	-6.002	-6.002	0.000	0.000	0.000	0.000
168	A	176	ASP	-1	-0.798	-0.885	48.576	-6.635	-6.635	0.000	0.000	0.000	0.000
169	A	177	ILE	0	0.006	-0.013	48.859	-0.072	-0.072	0.000	0.000	0.000	0.000
170	A	178	SER	0	-0.038	-0.038	50.682	0.026	0.026	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.832	0.912	50.456	6.182	6.182	0.000	0.000	0.000	0.000
172	A	180	ILE	0	-0.026	0.020	46.091	-0.088	-0.088	0.000	0.000	0.000	0.000
173	A	181	PRO	0	0.027	0.023	45.619	0.171	0.171	0.000	0.000	0.000	0.000
174	A	182	GLU	-1	-0.793	-0.871	47.572	-6.275	-6.275	0.000	0.000	0.000	0.000
175	A	183	LYS	1	0.822	0.896	46.563	6.302	6.302	0.000	0.000	0.000	0.000
176	A	184	SER	0	-0.018	-0.022	43.622	-0.252	-0.252	0.000	0.000	0.000	0.000
177	A	185	ILE	0	-0.022	-0.006	38.975	0.113	0.113	0.000	0.000	0.000	0.000
178	A	186	ILE	0	0.011	0.010	42.742	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	187	LEU	0	-0.025	0.006	38.869	0.022	0.022	0.000	0.000	0.000	0.000
180	A	188	LEU	0	-0.014	-0.001	42.624	0.124	0.124	0.000	0.000	0.000	0.000
181	A	189	HIS	0	-0.015	-0.011	41.438	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	190	ALA	0	0.001	-0.013	45.413	0.146	0.146	0.000	0.000	0.000	0.000
183	A	191	CYS	0	-0.059	-0.032	47.347	0.132	0.132	0.000	0.000	0.000	0.000
184	A	192	ALA	0	-0.037	-0.031	46.743	-0.175	-0.175	0.000	0.000	0.000	0.000
185	A	193	HIS	0	0.006	0.046	44.062	-0.159	-0.159	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.042	-0.001	38.507	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	195	PRO	0	-0.013	-0.029	40.453	-0.070	-0.070	0.000	0.000	0.000	0.000
188	A	196	THR	0	-0.009	-0.050	42.377	0.117	0.117	0.000	0.000	0.000	0.000
189	A	197	GLY	0	0.081	0.048	46.115	0.119	0.119	0.000	0.000	0.000	0.000
190	A	198	VAL	0	-0.033	-0.006	48.281	0.175	0.175	0.000	0.000	0.000	0.000
191	A	199	ASP	-1	-0.748	-0.849	49.507	-6.663	-6.663	0.000	0.000	0.000	0.000
192	A	200	PRO	0	-0.012	-0.004	50.936	0.124	0.124	0.000	0.000	0.000	0.000
193	A	201	ARG	1	0.998	0.986	54.204	5.383	5.383	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.005	-0.006	57.432	0.038	0.038	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.788	-0.878	59.009	-5.162	-5.162	0.000	0.000	0.000	0.000
196	A	204	GLN	0	0.022	0.024	56.265	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	205	TRP	0	0.017	-0.005	49.122	-0.079	-0.079	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.869	0.926	55.883	5.092	5.092	0.000	0.000	0.000	0.000
199	A	207	GLU	-1	-0.908	-0.941	58.267	-5.361	-5.361	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.009	-0.013	51.529	-0.056	-0.056	0.000	0.000	0.000	0.000
201	A	209	ALA	0	0.008	0.005	53.676	-0.087	-0.087	0.000	0.000	0.000	0.000
202	A	210	SER	0	-0.001	-0.006	54.997	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	211	VAL	0	-0.023	-0.012	53.337	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	212	VAL	0	0.011	-0.001	49.872	-0.057	-0.057	0.000	0.000	0.000	0.000
205	A	213	LYS	1	0.902	0.949	52.182	5.462	5.462	0.000	0.000	0.000	0.000
206	A	214	LYS	1	0.905	0.960	54.619	5.510	5.510	0.000	0.000	0.000	0.000
207	A	215	ARG	1	0.820	0.901	51.313	6.209	6.209	0.000	0.000	0.000	0.000
208	A	216	ASN	0	-0.039	-0.018	51.344	-0.151	-0.151	0.000	0.000	0.000	0.000
209	A	217	LEU	0	-0.002	0.007	47.353	-0.141	-0.141	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.012	0.001	42.163	0.048	0.048	0.000	0.000	0.000	0.000
211	A	219	ALA	0	0.029	0.015	44.769	-0.132	-0.132	0.000	0.000	0.000	0.000
212	A	220	TYR	0	-0.011	-0.023	36.682	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	221	PHE	0	0.026	0.010	43.173	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	222	ASP	-1	-0.858	-0.930	39.420	-8.335	-8.335	0.000	0.000	0.000	0.000
215	A	223	MET	0	-0.005	0.007	42.254	0.226	0.226	0.000	0.000	0.000	0.000
216	A	224	ALA	0	-0.032	-0.028	40.440	0.003	0.003	0.000	0.000	0.000	0.000
217	A	225	TYR	0	0.041	0.002	41.293	-0.174	-0.174	0.000	0.000	0.000	0.000
218	A	226	GLN	0	0.019	-0.009	45.587	0.014	0.014	0.000	0.000	0.000	0.000
219	A	227	GLY	0	0.017	-0.002	48.464	-0.057	-0.057	0.000	0.000	0.000	0.000
220	A	228	PHE	0	-0.026	-0.035	46.042	0.045	0.045	0.000	0.000	0.000	0.000
221	A	229	ALA	0	-0.030	-0.001	49.207	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	230	SER	0	-0.046	-0.065	50.491	0.120	0.120	0.000	0.000	0.000	0.000
223	A	231	GLY	0	0.041	0.020	53.171	0.126	0.126	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.822	-0.905	54.446	-5.514	-5.514	0.000	0.000	0.000	0.000
225	A	233	ILE	0	0.011	0.001	51.315	-0.070	-0.070	0.000	0.000	0.000	0.000
226	A	234	ASN	0	0.002	0.019	53.286	-0.154	-0.154	0.000	0.000	0.000	0.000
227	A	235	ARG	1	0.866	0.933	56.000	5.593	5.593	0.000	0.000	0.000	0.000
228	A	236	ASP	-1	-0.779	-0.860	50.771	-6.236	-6.236	0.000	0.000	0.000	0.000
229	A	237	ALA	0	0.038	0.021	51.013	-0.142	-0.142	0.000	0.000	0.000	0.000
230	A	238	TRP	0	0.003	0.002	52.018	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	239	ALA	0	0.034	0.020	51.614	0.040	0.040	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.006	-0.003	47.902	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	241	ARG	1	0.814	0.881	51.081	5.991	5.991	0.000	0.000	0.000	0.000
234	A	242	HIS	0	-0.014	-0.002	54.160	0.043	0.043	0.000	0.000	0.000	0.000
235	A	243	PHE	0	0.035	-0.003	50.288	0.029	0.029	0.000	0.000	0.000	0.000
236	A	244	ILE	0	0.007	0.009	49.942	0.022	0.022	0.000	0.000	0.000	0.000
237	A	245	GLU	-1	-0.904	-0.938	53.832	-5.336	-5.336	0.000	0.000	0.000	0.000
238	A	246	GLN	0	-0.074	-0.032	56.689	0.112	0.112	0.000	0.000	0.000	0.000
239	A	247	GLY	0	0.012	0.011	55.889	0.044	0.044	0.000	0.000	0.000	0.000
240	A	248	ILE	0	-0.060	-0.021	50.243	-0.059	-0.059	0.000	0.000	0.000	0.000
241	A	249	ASP	-1	-0.847	-0.914	49.476	-6.253	-6.253	0.000	0.000	0.000	0.000
242	A	250	VAL	0	-0.022	-0.010	46.759	-0.115	-0.115	0.000	0.000	0.000	0.000
243	A	251	VAL	0	-0.021	-0.007	41.145	-0.070	-0.070	0.000	0.000	0.000	0.000
244	A	252	LEU	0	0.000	0.000	42.670	0.051	0.051	0.000	0.000	0.000	0.000
245	A	253	SER	0	-0.017	-0.009	37.844	-0.148	-0.148	0.000	0.000	0.000	0.000
246	A	254	GLN	0	0.006	-0.002	40.552	0.140	0.140	0.000	0.000	0.000	0.000
247	A	255	SER	0	-0.055	-0.058	38.344	-0.235	-0.235	0.000	0.000	0.000	0.000
248	A	256	TYR	0	0.041	0.003	40.447	0.159	0.159	0.000	0.000	0.000	0.000
249	A	257	ALA	0	-0.057	-0.019	37.994	0.059	0.059	0.000	0.000	0.000	0.000
250	A	258	LYS	1	0.897	0.960	38.820	8.117	8.117	0.000	0.000	0.000	0.000
251	A	259	ASN	0	0.015	-0.006	42.868	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	260	MET	0	0.020	0.031	44.019	0.095	0.095	0.000	0.000	0.000	0.000
253	A	261	GLY	0	0.045	0.031	42.603	0.000	0.000	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.007	0.001	39.764	-0.170	-0.170	0.000	0.000	0.000	0.000
255	A	263	TYR	0	-0.003	-0.013	36.342	-0.263	-0.263	0.000	0.000	0.000	0.000
256	A	264	GLY	0	-0.001	0.000	33.663	-0.253	-0.253	0.000	0.000	0.000	0.000
257	A	265	GLU	-1	-0.830	-0.908	33.497	-8.941	-8.941	0.000	0.000	0.000	0.000
258	A	266	ARG	1	0.795	0.899	31.364	9.702	9.702	0.000	0.000	0.000	0.000
259	A	267	ALA	0	0.107	0.064	34.858	-0.044	-0.044	0.000	0.000	0.000	0.000
260	A	268	GLY	0	-0.017	-0.023	38.252	0.044	0.044	0.000	0.000	0.000	0.000
261	A	269	ALA	0	0.009	0.016	38.704	-0.077	-0.077	0.000	0.000	0.000	0.000
262	A	270	PHE	0	0.007	0.027	37.577	0.010	0.010	0.000	0.000	0.000	0.000
263	A	271	THR	0	0.019	0.014	39.635	0.031	0.031	0.000	0.000	0.000	0.000
264	A	272	VAL	0	-0.007	0.000	41.469	-0.063	-0.063	0.000	0.000	0.000	0.000
265	A	273	ILE	0	-0.007	0.004	44.246	0.080	0.080	0.000	0.000	0.000	0.000
266	A	274	CYS	0	-0.055	-0.011	46.562	-0.156	-0.156	0.000	0.000	0.000	0.000
267	A	275	ARG	1	0.997	0.999	48.766	5.998	5.998	0.000	0.000	0.000	0.000
268	A	276	ASP	-1	-0.822	-0.925	51.317	-5.991	-5.991	0.000	0.000	0.000	0.000
269	A	277	ALA	0	0.064	0.017	50.741	-0.146	-0.146	0.000	0.000	0.000	0.000
270	A	278	GLU	-1	-0.863	-0.898	49.462	-6.636	-6.636	0.000	0.000	0.000	0.000
271	A	279	GLU	-1	-0.795	-0.911	47.078	-6.814	-6.814	0.000	0.000	0.000	0.000
272	A	280	ALA	0	0.028	0.016	46.221	-0.202	-0.202	0.000	0.000	0.000	0.000
273	A	281	LYS	1	0.863	0.923	45.204	6.684	6.684	0.000	0.000	0.000	0.000
274	A	282	ARG	1	0.790	0.873	44.095	6.496	6.496	0.000	0.000	0.000	0.000
275	A	283	VAL	0	0.019	0.016	41.268	-0.265	-0.265	0.000	0.000	0.000	0.000
276	A	284	GLU	-1	-0.827	-0.900	40.397	-7.652	-7.652	0.000	0.000	0.000	0.000
277	A	285	SER	0	-0.090	-0.057	39.583	-0.271	-0.271	0.000	0.000	0.000	0.000
278	A	286	GLN	0	0.051	0.011	37.122	-0.488	-0.488	0.000	0.000	0.000	0.000
279	A	287	LEU	0	0.008	0.010	35.716	-0.345	-0.345	0.000	0.000	0.000	0.000
280	A	288	LYS	1	0.871	0.931	34.918	7.538	7.538	0.000	0.000	0.000	0.000
281	A	289	ILE	0	-0.025	-0.018	32.980	-0.329	-0.329	0.000	0.000	0.000	0.000
282	A	290	LEU	0	-0.066	-0.019	30.573	-0.382	-0.382	0.000	0.000	0.000	0.000
283	A	291	ILE	0	0.047	0.016	30.193	-0.381	-0.381	0.000	0.000	0.000	0.000
284	A	292	ARG	1	0.960	0.989	29.657	9.384	9.384	0.000	0.000	0.000	0.000
285	A	293	PRO	0	-0.018	-0.024	26.019	-0.289	-0.289	0.000	0.000	0.000	0.000
286	A	294	MET	0	-0.057	-0.002	24.991	-0.401	-0.401	0.000	0.000	0.000	0.000
287	A	295	TYR	0	0.014	-0.008	25.407	-0.385	-0.385	0.000	0.000	0.000	0.000
288	A	296	SER	0	-0.012	0.016	27.408	0.317	0.317	0.000	0.000	0.000	0.000
289	A	297	ASN	0	-0.042	-0.035	29.522	0.471	0.471	0.000	0.000	0.000	0.000
290	A	298	PRO	0	0.007	0.024	31.531	-0.268	-0.268	0.000	0.000	0.000	0.000
291	A	299	PRO	0	0.027	0.009	31.764	0.114	0.114	0.000	0.000	0.000	0.000
292	A	300	MET	0	0.029	0.004	33.660	0.211	0.211	0.000	0.000	0.000	0.000
293	A	301	ASN	0	-0.051	-0.020	36.408	0.374	0.374	0.000	0.000	0.000	0.000
294	A	302	GLY	0	0.070	0.026	37.546	0.237	0.237	0.000	0.000	0.000	0.000
295	A	303	ALA	0	-0.002	0.006	38.983	0.204	0.204	0.000	0.000	0.000	0.000
296	A	304	ARG	1	0.856	0.912	40.608	8.071	8.071	0.000	0.000	0.000	0.000
297	A	305	ILE	0	0.018	0.009	40.789	0.225	0.225	0.000	0.000	0.000	0.000
298	A	306	ALA	0	0.043	0.013	43.178	0.184	0.184	0.000	0.000	0.000	0.000
299	A	307	SER	0	-0.029	-0.007	44.630	0.218	0.218	0.000	0.000	0.000	0.000
300	A	308	LEU	0	-0.007	0.003	46.562	0.181	0.181	0.000	0.000	0.000	0.000
301	A	309	ILE	0	0.024	0.009	46.510	0.164	0.164	0.000	0.000	0.000	0.000
302	A	310	LEU	0	-0.016	-0.011	47.369	0.153	0.153	0.000	0.000	0.000	0.000
303	A	311	ASN	0	-0.010	-0.003	49.091	0.223	0.223	0.000	0.000	0.000	0.000
304	A	312	THR	0	-0.018	-0.004	52.033	0.139	0.139	0.000	0.000	0.000	0.000
305	A	313	PRO	0	-0.007	-0.011	54.334	-0.025	-0.025	0.000	0.000	0.000	0.000
306	A	314	GLU	-1	-0.902	-0.943	56.813	-5.437	-5.437	0.000	0.000	0.000	0.000
307	A	315	LEU	0	0.001	-0.003	50.674	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	316	ARG	1	0.863	0.928	53.021	5.943	5.943	0.000	0.000	0.000	0.000
309	A	317	LYS	1	0.960	0.976	54.046	5.166	5.166	0.000	0.000	0.000	0.000
310	A	318	GLU	-1	-0.822	-0.884	53.974	-5.877	-5.877	0.000	0.000	0.000	0.000
311	A	319	TRP	0	0.013	-0.033	48.477	0.005	0.005	0.000	0.000	0.000	0.000
312	A	320	LEU	0	-0.032	-0.025	52.512	-0.049	-0.049	0.000	0.000	0.000	0.000
313	A	321	VAL	0	0.009	0.017	54.730	0.055	0.055	0.000	0.000	0.000	0.000
314	A	322	GLU	-1	-0.697	-0.826	51.167	-6.368	-6.368	0.000	0.000	0.000	0.000
315	A	323	VAL	0	-0.058	-0.028	48.953	-0.069	-0.069	0.000	0.000	0.000	0.000
316	A	324	LYS	1	0.887	0.922	51.257	5.501	5.501	0.000	0.000	0.000	0.000
317	A	325	GLY	0	0.027	0.022	54.314	0.034	0.034	0.000	0.000	0.000	0.000
318	A	326	MET	0	-0.087	-0.033	46.919	-0.077	-0.077	0.000	0.000	0.000	0.000
319	A	327	ALA	0	0.020	0.016	50.966	-0.036	-0.036	0.000	0.000	0.000	0.000
320	A	328	ASP	-1	-0.816	-0.895	52.284	-5.597	-5.597	0.000	0.000	0.000	0.000
321	A	329	ARG	1	0.789	0.876	48.690	6.463	6.463	0.000	0.000	0.000	0.000
322	A	330	ILE	0	0.000	0.001	47.649	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	331	ILE	0	0.025	0.011	52.123	0.020	0.020	0.000	0.000	0.000	0.000
324	A	332	SER	0	-0.016	-0.004	55.404	0.051	0.051	0.000	0.000	0.000	0.000
325	A	333	MET	0	-0.022	0.004	51.975	0.056	0.056	0.000	0.000	0.000	0.000
326	A	334	ARG	1	0.835	0.894	49.357	6.381	6.381	0.000	0.000	0.000	0.000
327	A	335	THR	0	-0.004	-0.016	55.070	0.079	0.079	0.000	0.000	0.000	0.000
328	A	336	GLN	0	-0.011	-0.004	57.604	0.051	0.051	0.000	0.000	0.000	0.000
329	A	337	LEU	0	0.045	0.031	52.839	0.067	0.067	0.000	0.000	0.000	0.000
330	A	338	VAL	0	0.030	0.021	56.961	0.067	0.067	0.000	0.000	0.000	0.000
331	A	339	SER	0	-0.096	-0.049	59.227	0.115	0.115	0.000	0.000	0.000	0.000
332	A	340	ASN	0	-0.006	-0.012	59.021	0.183	0.183	0.000	0.000	0.000	0.000
333	A	341	LEU	0	0.026	0.020	55.731	0.045	0.045	0.000	0.000	0.000	0.000
334	A	342	LYS	1	0.975	0.983	60.098	5.128	5.128	0.000	0.000	0.000	0.000
335	A	343	LYS	1	0.848	0.932	63.309	5.092	5.092	0.000	0.000	0.000	0.000
336	A	344	GLU	-1	-0.821	-0.909	59.648	-5.304	-5.304	0.000	0.000	0.000	0.000
337	A	345	GLY	0	0.006	0.017	63.057	0.021	0.021	0.000	0.000	0.000	0.000
338	A	346	SER	0	-0.036	-0.014	59.630	-0.014	-0.014	0.000	0.000	0.000	0.000
339	A	347	SER	0	-0.013	-0.014	62.215	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	348	HIS	0	-0.021	-0.003	59.028	0.051	0.051	0.000	0.000	0.000	0.000
341	A	349	ASN	0	-0.037	-0.036	60.119	0.019	0.019	0.000	0.000	0.000	0.000
342	A	350	TRP	0	0.047	-0.001	53.647	-0.156	-0.156	0.000	0.000	0.000	0.000
343	A	351	GLN	0	-0.002	0.023	57.431	-0.029	-0.029	0.000	0.000	0.000	0.000
344	A	352	HIS	0	0.046	0.027	52.690	0.063	0.063	0.000	0.000	0.000	0.000
345	A	353	ILE	0	-0.007	-0.013	52.991	-0.108	-0.108	0.000	0.000	0.000	0.000
346	A	354	THR	0	-0.063	-0.043	54.094	-0.047	-0.047	0.000	0.000	0.000	0.000
347	A	355	ASP	-1	-0.933	-0.961	56.576	-5.500	-5.500	0.000	0.000	0.000	0.000
348	A	356	GLN	0	-0.074	-0.028	50.555	-0.121	-0.121	0.000	0.000	0.000	0.000
349	A	357	ILE	0	-0.001	-0.005	50.828	0.042	0.042	0.000	0.000	0.000	0.000
350	A	358	GLY	0	0.019	0.003	48.415	-0.158	-0.158	0.000	0.000	0.000	0.000
351	A	359	MET	0	-0.064	-0.014	42.169	0.083	0.083	0.000	0.000	0.000	0.000
352	A	360	PHE	0	-0.029	-0.015	40.009	-0.095	-0.095	0.000	0.000	0.000	0.000
353	A	361	CYS	0	-0.005	0.016	45.691	0.164	0.164	0.000	0.000	0.000	0.000
354	A	362	PHE	0	0.028	0.020	42.732	-0.147	-0.147	0.000	0.000	0.000	0.000
355	A	363	THR	0	0.026	-0.018	47.821	0.171	0.171	0.000	0.000	0.000	0.000
356	A	364	GLY	0	0.038	0.022	49.188	0.144	0.144	0.000	0.000	0.000	0.000
357	A	365	LEU	0	-0.051	-0.018	48.351	0.036	0.036	0.000	0.000	0.000	0.000
358	A	366	LYS	1	0.954	0.983	47.624	6.309	6.309	0.000	0.000	0.000	0.000
359	A	367	PRO	0	0.021	0.003	42.844	-0.023	-0.023	0.000	0.000	0.000	0.000
360	A	368	GLU	-1	-0.792	-0.913	44.464	-7.048	-7.048	0.000	0.000	0.000	0.000
361	A	369	GLN	0	0.029	0.012	46.890	-0.032	-0.032	0.000	0.000	0.000	0.000
362	A	370	VAL	0	-0.003	0.003	42.763	0.012	0.012	0.000	0.000	0.000	0.000
363	A	371	GLU	-1	-0.915	-0.940	42.567	-7.641	-7.641	0.000	0.000	0.000	0.000
364	A	372	ARG	1	0.852	0.923	44.741	6.043	6.043	0.000	0.000	0.000	0.000
365	A	373	LEU	0	0.026	0.010	47.157	0.048	0.048	0.000	0.000	0.000	0.000
366	A	374	THR	0	-0.069	-0.035	41.412	-0.082	-0.082	0.000	0.000	0.000	0.000
367	A	375	LYS	1	0.907	0.938	40.842	7.671	7.671	0.000	0.000	0.000	0.000
368	A	376	GLU	-1	-0.825	-0.888	46.044	-6.168	-6.168	0.000	0.000	0.000	0.000
369	A	377	PHE	0	0.007	0.001	48.778	0.106	0.106	0.000	0.000	0.000	0.000
370	A	378	SER	0	-0.010	0.008	45.411	0.092	0.092	0.000	0.000	0.000	0.000
371	A	379	ILE	0	-0.029	-0.024	45.598	-0.073	-0.073	0.000	0.000	0.000	0.000
372	A	380	TYR	0	-0.036	-0.039	39.967	-0.139	-0.139	0.000	0.000	0.000	0.000
373	A	381	MET	0	-0.005	-0.006	41.512	0.041	0.041	0.000	0.000	0.000	0.000
374	A	382	THR	0	-0.049	-0.038	37.432	-0.158	-0.158	0.000	0.000	0.000	0.000
375	A	383	LYS	1	0.826	0.885	39.197	8.003	8.003	0.000	0.000	0.000	0.000
376	A	384	ASP	-1	-0.789	-0.874	40.916	-7.804	-7.804	0.000	0.000	0.000	0.000
377	A	385	GLY	0	0.046	0.043	42.673	0.151	0.151	0.000	0.000	0.000	0.000
378	A	386	ARG	1	0.847	0.953	38.481	8.287	8.287	0.000	0.000	0.000	0.000
379	A	387	ILE	0	0.026	0.005	43.495	-0.119	-0.119	0.000	0.000	0.000	0.000
380	A	388	SER	0	-0.065	-0.047	42.322	0.107	0.107	0.000	0.000	0.000	0.000
381	A	389	VAL	0	0.042	0.002	44.457	0.031	0.031	0.000	0.000	0.000	0.000
382	A	390	ALA	0	-0.014	-0.001	44.198	0.100	0.100	0.000	0.000	0.000	0.000
383	A	391	GLY	0	-0.022	-0.007	45.251	0.029	0.029	0.000	0.000	0.000	0.000
384	A	392	VAL	0	-0.021	-0.003	45.929	0.061	0.061	0.000	0.000	0.000	0.000
385	A	393	ALA	0	0.051	0.016	49.715	-0.020	-0.020	0.000	0.000	0.000	0.000
386	A	394	SER	0	-0.030	-0.044	52.130	0.070	0.070	0.000	0.000	0.000	0.000
387	A	395	SER	0	0.003	0.002	52.851	0.059	0.059	0.000	0.000	0.000	0.000
388	A	396	ASN	0	0.010	-0.003	49.198	0.090	0.090	0.000	0.000	0.000	0.000
389	A	397	VAL	0	0.039	0.017	53.334	0.001	0.001	0.000	0.000	0.000	0.000
390	A	398	GLY	0	-0.006	-0.003	54.699	0.034	0.034	0.000	0.000	0.000	0.000
391	A	399	TYR	0	-0.028	-0.032	50.379	0.116	0.116	0.000	0.000	0.000	0.000
392	A	400	LEU	0	0.031	0.010	49.771	-0.034	-0.034	0.000	0.000	0.000	0.000
393	A	401	ALA	0	-0.001	-0.004	52.976	-0.020	-0.020	0.000	0.000	0.000	0.000
394	A	402	HIS	0	-0.058	-0.030	56.249	-0.048	-0.048	0.000	0.000	0.000	0.000
395	A	403	ALA	0	0.018	0.013	51.837	0.013	0.013	0.000	0.000	0.000	0.000
396	A	404	ILE	0	-0.004	-0.015	51.111	-0.040	-0.040	0.000	0.000	0.000	0.000
397	A	405	HIS	0	0.012	0.024	53.869	-0.056	-0.056	0.000	0.000	0.000	0.000
398	A	406	GLN	0	0.023	0.018	55.474	0.120	0.120	0.000	0.000	0.000	0.000
399	A	408	VAL	0	-0.068	-0.032	51.047	-0.010	-0.010	0.000	0.000	0.000	0.000
400	A	409	THR	0	-0.091	-0.074	54.072	-0.042	-0.042	0.000	0.000	0.000	0.000
401	A	410	LYS	0	-0.011	0.038	56.389	-0.077	-0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)