FMO DATABASE

FMODB ID: RMR78

Calculation Name: 7B4J-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4'-deoxy-4'-aminopyridoxal-5'-phosphate | succinic acid

Ligand 3-letter code: PMP | SIN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7B4J

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-04

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	449
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8050144.963634
FMO2-HF: Nuclear repulsion	7878372.864975
FMO2-HF: Total energy	-171772.098659
FMO2-MP2: Total energy	-172272.316833

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:7:SER)

Summations of interaction energy for fragment #1(A:7: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.
-211.12	-213.763	33.149	-17.487	-13.017	-0.139

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.775 / q_NPA : 0.858

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	9	ALA	0	0.115	0.061	3.076	3.180	5.660	0.220	-1.220	-1.479	0.001
4	A	10	GLU	-1	-0.781	-0.869	1.741	-149.099	-154.732	32.918	-16.126	-11.159	-0.140
5	A	11	LYS	1	0.928	0.960	3.881	52.389	52.899	0.011	-0.141	-0.379	0.000
6	A	12	ASP	-1	-0.785	-0.864	6.110	-21.843	-21.843	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.029	0.017	5.736	3.048	3.048	0.000	0.000	0.000	0.000
8	A	14	GLN	0	-0.106	-0.039	7.770	2.172	2.172	0.000	0.000	0.000	0.000
9	A	15	TYR	0	-0.074	-0.048	8.205	1.199	1.199	0.000	0.000	0.000	0.000
10	A	16	GLN	0	-0.052	-0.027	11.481	3.244	3.244	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.024	-0.003	13.316	-0.204	-0.204	0.000	0.000	0.000	0.000
12	A	18	HIS	0	-0.003	-0.019	11.398	2.176	2.176	0.000	0.000	0.000	0.000
13	A	19	PRO	0	0.009	0.003	16.494	0.720	0.720	0.000	0.000	0.000	0.000
14	A	20	TYR	0	-0.039	-0.034	19.443	-0.292	-0.292	0.000	0.000	0.000	0.000
15	A	21	THR	0	0.029	0.025	15.273	-0.092	-0.092	0.000	0.000	0.000	0.000
16	A	22	ASN	0	-0.018	-0.005	18.462	-0.169	-0.169	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.089	0.027	15.713	-0.772	-0.772	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.864	0.924	14.800	15.737	15.737	0.000	0.000	0.000	0.000
19	A	25	LEU	0	0.033	0.013	14.706	-0.550	-0.550	0.000	0.000	0.000	0.000
20	A	26	HIS	0	0.002	-0.005	10.262	0.430	0.430	0.000	0.000	0.000	0.000
21	A	27	GLN	0	-0.001	-0.009	10.580	-0.619	-0.619	0.000	0.000	0.000	0.000
22	A	28	GLU	-1	-0.989	-0.974	10.182	-20.258	-20.258	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.027	-0.021	10.007	-1.242	-1.242	0.000	0.000	0.000	0.000
24	A	30	GLY	0	-0.015	0.004	7.669	-1.746	-1.746	0.000	0.000	0.000	0.000
25	A	31	PRO	0	-0.059	-0.023	7.030	1.977	1.977	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.021	0.018	9.076	-1.425	-1.425	0.000	0.000	0.000	0.000
27	A	33	ILE	0	-0.043	-0.028	5.721	0.547	0.547	0.000	0.000	0.000	0.000
28	A	34	ILE	0	0.002	-0.002	9.952	0.401	0.401	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.904	-0.943	11.732	-21.606	-21.606	0.000	0.000	0.000	0.000
30	A	36	ARG	1	0.857	0.925	13.178	17.492	17.492	0.000	0.000	0.000	0.000
31	A	37	GLY	0	0.037	0.009	17.007	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	38	GLN	0	-0.009	0.000	20.451	-0.127	-0.127	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.029	0.033	24.092	0.036	0.036	0.000	0.000	0.000	0.000
34	A	40	ILE	0	0.015	0.003	26.559	-0.152	-0.152	0.000	0.000	0.000	0.000
35	A	41	TYR	0	-0.018	-0.001	22.188	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.005	-0.002	18.180	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	43	TYR	0	-0.050	-0.038	16.054	0.360	0.360	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.745	-0.854	11.376	-20.270	-20.270	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.874	-0.928	6.434	-31.247	-31.247	0.000	0.000	0.000	0.000
40	A	46	GLN	0	-0.096	-0.051	6.855	-0.484	-0.484	0.000	0.000	0.000	0.000
41	A	47	GLY	0	-0.045	-0.016	10.998	1.239	1.239	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.798	0.900	14.131	16.594	16.594	0.000	0.000	0.000	0.000
43	A	49	GLY	0	0.002	-0.008	16.190	-0.341	-0.341	0.000	0.000	0.000	0.000
44	A	50	TYR	0	-0.107	-0.085	14.572	0.803	0.803	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.004	-0.005	20.665	0.065	0.065	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.784	-0.906	21.435	-12.879	-12.879	0.000	0.000	0.000	0.000
47	A	53	ALA	0	0.011	0.003	23.910	0.452	0.452	0.000	0.000	0.000	0.000
48	A	54	MET	0	-0.002	0.027	24.809	0.567	0.567	0.000	0.000	0.000	0.000
49	A	55	ALA	0	0.022	0.026	26.233	0.176	0.176	0.000	0.000	0.000	0.000
50	A	56	GLY	0	0.053	0.031	22.770	0.070	0.070	0.000	0.000	0.000	0.000
51	A	57	LEU	0	-0.030	-0.013	22.627	0.122	0.122	0.000	0.000	0.000	0.000
52	A	58	MET	0	0.018	-0.003	25.826	0.489	0.489	0.000	0.000	0.000	0.000
53	A	59	SER	0	-0.088	-0.044	26.735	0.187	0.187	0.000	0.000	0.000	0.000
54	A	60	VAL	0	0.021	0.007	24.572	0.286	0.286	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.034	0.006	28.060	0.032	0.032	0.000	0.000	0.000	0.000
56	A	62	LEU	0	0.004	-0.006	31.102	0.130	0.130	0.000	0.000	0.000	0.000
57	A	63	GLY	0	0.026	0.022	27.619	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	64	PHE	0	-0.002	-0.002	22.275	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	65	SER	0	0.007	0.007	24.147	-0.424	-0.424	0.000	0.000	0.000	0.000
60	A	66	ASN	0	0.050	0.026	26.659	0.379	0.379	0.000	0.000	0.000	0.000
61	A	67	GLN	0	0.053	0.003	28.396	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	68	ARG	1	0.784	0.855	31.098	7.984	7.984	0.000	0.000	0.000	0.000
63	A	69	LEU	0	0.008	0.019	30.156	0.075	0.075	0.000	0.000	0.000	0.000
64	A	70	ILE	0	0.002	0.005	26.425	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	71	LYS	1	0.827	0.915	29.845	9.768	9.768	0.000	0.000	0.000	0.000
66	A	72	ALA	0	0.037	0.025	33.098	0.120	0.120	0.000	0.000	0.000	0.000
67	A	73	ALA	0	0.011	-0.001	29.622	0.088	0.088	0.000	0.000	0.000	0.000
68	A	74	GLU	-1	-0.874	-0.928	30.611	-9.762	-9.762	0.000	0.000	0.000	0.000
69	A	75	GLN	0	0.024	0.013	31.699	0.082	0.082	0.000	0.000	0.000	0.000
70	A	76	GLN	0	-0.021	-0.001	34.371	0.341	0.341	0.000	0.000	0.000	0.000
71	A	77	PHE	0	-0.005	-0.030	27.729	0.063	0.063	0.000	0.000	0.000	0.000
72	A	78	ASN	0	-0.072	-0.044	32.184	0.024	0.024	0.000	0.000	0.000	0.000
73	A	79	THR	0	-0.064	-0.014	35.054	0.321	0.321	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.055	-0.043	36.754	0.183	0.183	0.000	0.000	0.000	0.000
75	A	81	PRO	0	0.035	0.035	31.836	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	82	PHE	0	-0.024	-0.024	32.631	-0.255	-0.255	0.000	0.000	0.000	0.000
77	A	83	TYR	0	-0.023	-0.020	34.629	0.299	0.299	0.000	0.000	0.000	0.000
78	A	84	HIS	0	0.036	0.029	37.327	-0.131	-0.131	0.000	0.000	0.000	0.000
79	A	85	LEU	0	0.023	0.010	39.323	0.161	0.161	0.000	0.000	0.000	0.000
80	A	86	LEU	0	0.034	0.023	40.088	0.166	0.166	0.000	0.000	0.000	0.000
81	A	87	ASN	0	-0.036	-0.036	43.847	0.083	0.083	0.000	0.000	0.000	0.000
82	A	88	HIS	0	0.024	0.002	47.292	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	89	LYS	1	0.877	0.972	44.092	7.025	7.025	0.000	0.000	0.000	0.000
84	A	90	SER	0	0.051	0.015	44.109	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	91	HIS	0	0.015	0.008	39.196	0.104	0.104	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.926	0.960	43.482	6.851	6.851	0.000	0.000	0.000	0.000
87	A	93	PRO	0	0.025	0.017	38.841	0.099	0.099	0.000	0.000	0.000	0.000
88	A	94	SER	0	-0.042	-0.027	40.865	0.030	0.030	0.000	0.000	0.000	0.000
89	A	95	ILE	0	-0.009	0.001	41.821	0.069	0.069	0.000	0.000	0.000	0.000
90	A	96	GLU	-1	-0.773	-0.886	43.534	-7.060	-7.060	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.052	-0.008	38.204	0.013	0.013	0.000	0.000	0.000	0.000
92	A	98	ALA	0	-0.021	-0.019	42.282	0.024	0.024	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-0.925	-0.964	44.672	-6.406	-6.406	0.000	0.000	0.000	0.000
94	A	100	LYS	1	0.825	0.897	42.204	7.238	7.238	0.000	0.000	0.000	0.000
95	A	101	LEU	0	-0.022	-0.034	40.310	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	ILE	0	-0.042	-0.012	44.539	0.017	0.017	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.917	-0.962	48.231	-6.005	-6.005	0.000	0.000	0.000	0.000
98	A	104	MET	0	-0.066	-0.005	42.192	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	105	ALA	0	-0.019	-0.003	46.930	-0.083	-0.083	0.000	0.000	0.000	0.000
100	A	106	PRO	0	-0.059	-0.032	46.457	0.123	0.123	0.000	0.000	0.000	0.000
101	A	107	VAL	0	-0.018	-0.013	49.367	0.142	0.142	0.000	0.000	0.000	0.000
102	A	108	PRO	0	0.004	-0.007	51.148	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	109	MET	0	-0.014	0.018	47.188	0.006	0.006	0.000	0.000	0.000	0.000
104	A	110	SER	0	-0.022	0.002	51.021	0.068	0.068	0.000	0.000	0.000	0.000
105	A	111	LYS	1	0.852	0.920	48.415	6.156	6.156	0.000	0.000	0.000	0.000
106	A	112	VAL	0	0.049	0.030	42.429	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	113	PHE	0	-0.018	-0.008	40.294	0.045	0.045	0.000	0.000	0.000	0.000
108	A	114	PHE	0	0.031	0.014	37.918	-0.130	-0.130	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.050	-0.016	35.046	0.085	0.085	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.017	-0.029	30.275	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	117	SER	0	-0.017	-0.018	29.815	-0.245	-0.245	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.100	0.025	31.669	0.280	0.280	0.000	0.000	0.000	0.000
113	A	119	SER	0	0.016	0.023	30.958	0.188	0.188	0.000	0.000	0.000	0.000
114	A	120	GLU	-1	-0.757	-0.851	32.449	-9.635	-9.635	0.000	0.000	0.000	0.000
115	A	121	ALA	0	-0.027	0.020	34.891	0.291	0.291	0.000	0.000	0.000	0.000
116	A	122	ASN	0	0.032	-0.024	36.260	0.462	0.462	0.000	0.000	0.000	0.000
117	A	123	ASP	-1	-0.896	-0.907	36.358	-8.347	-8.347	0.000	0.000	0.000	0.000
118	A	124	THR	0	-0.001	-0.025	38.452	0.209	0.209	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.019	0.016	40.742	0.233	0.233	0.000	0.000	0.000	0.000
120	A	126	VAL	0	0.004	0.013	41.281	0.203	0.203	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.863	0.925	40.671	7.987	7.987	0.000	0.000	0.000	0.000
122	A	128	PHE	0	0.001	-0.011	44.169	0.169	0.169	0.000	0.000	0.000	0.000
123	A	129	VAL	0	0.043	0.028	46.504	0.191	0.191	0.000	0.000	0.000	0.000
124	A	130	TRP	0	-0.051	-0.040	44.004	0.135	0.135	0.000	0.000	0.000	0.000
125	A	131	TYR	0	0.000	-0.005	48.381	0.146	0.146	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.055	0.033	50.246	0.139	0.139	0.000	0.000	0.000	0.000
127	A	133	ASN	0	-0.001	-0.016	52.109	0.218	0.218	0.000	0.000	0.000	0.000
128	A	134	ASN	0	-0.029	-0.013	51.708	0.158	0.158	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.005	0.013	54.572	0.107	0.107	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.046	-0.021	56.138	0.124	0.124	0.000	0.000	0.000	0.000
131	A	137	GLY	0	0.012	0.018	58.506	0.092	0.092	0.000	0.000	0.000	0.000
132	A	138	LYS	1	0.833	0.912	56.667	5.590	5.590	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.036	0.013	55.314	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	140	ALA	0	0.017	0.004	54.248	-0.123	-0.123	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.811	0.938	53.805	5.649	5.649	0.000	0.000	0.000	0.000
136	A	142	LYS	1	0.781	0.878	49.349	6.112	6.112	0.000	0.000	0.000	0.000
137	A	143	LYS	1	0.846	0.933	48.184	5.891	5.891	0.000	0.000	0.000	0.000
138	A	144	PHE	0	0.007	0.006	44.145	0.064	0.064	0.000	0.000	0.000	0.000
139	A	145	ILE	0	0.002	0.005	45.967	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	146	SER	0	-0.013	-0.021	40.518	0.029	0.029	0.000	0.000	0.000	0.000
141	A	147	ARG	1	0.900	0.933	41.059	7.476	7.476	0.000	0.000	0.000	0.000
142	A	148	VAL	0	0.026	0.012	39.582	-0.243	-0.243	0.000	0.000	0.000	0.000
143	A	149	ASN	0	-0.027	-0.049	36.384	0.004	0.004	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.018	0.033	36.104	-0.171	-0.171	0.000	0.000	0.000	0.000
145	A	151	TYR	0	-0.062	-0.047	28.467	-0.130	-0.130	0.000	0.000	0.000	0.000
146	A	152	HIS	0	-0.024	-0.039	34.795	0.202	0.202	0.000	0.000	0.000	0.000
147	A	153	GLY	0	0.018	0.005	31.808	0.034	0.034	0.000	0.000	0.000	0.000
148	A	154	VAL	0	0.022	0.002	27.554	0.045	0.045	0.000	0.000	0.000	0.000
149	A	155	THR	0	-0.045	-0.027	30.605	-0.159	-0.159	0.000	0.000	0.000	0.000
150	A	156	VAL	0	0.057	0.022	32.835	0.110	0.110	0.000	0.000	0.000	0.000
151	A	157	ALA	0	0.038	0.039	35.232	0.176	0.176	0.000	0.000	0.000	0.000
152	A	158	SER	0	0.005	-0.027	34.207	0.011	0.011	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.010	0.015	32.491	0.038	0.038	0.000	0.000	0.000	0.000
154	A	160	SER	0	-0.001	-0.005	34.406	0.088	0.088	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.021	0.002	37.977	0.184	0.184	0.000	0.000	0.000	0.000
156	A	162	THR	0	-0.042	-0.001	32.796	0.154	0.154	0.000	0.000	0.000	0.000
157	A	163	GLY	0	0.053	0.038	36.193	0.097	0.097	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.018	0.005	31.607	0.055	0.055	0.000	0.000	0.000	0.000
159	A	165	PRO	0	0.082	0.019	33.189	-0.262	-0.262	0.000	0.000	0.000	0.000
160	A	166	GLY	0	-0.035	-0.011	29.660	-0.075	-0.075	0.000	0.000	0.000	0.000
161	A	167	ASN	0	-0.012	0.002	28.877	-0.656	-0.656	0.000	0.000	0.000	0.000
162	A	168	GLN	0	0.004	-0.008	30.716	0.137	0.137	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.956	0.968	31.470	9.636	9.636	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.012	-0.007	30.723	-0.314	-0.314	0.000	0.000	0.000	0.000
165	A	171	PHE	0	-0.043	-0.017	26.601	-0.293	-0.293	0.000	0.000	0.000	0.000
166	A	172	ASP	-1	-0.944	-0.962	32.425	-8.736	-8.736	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.071	-0.006	33.784	0.182	0.182	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.014	-0.016	37.084	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	175	LEU	0	0.025	0.005	39.023	0.115	0.115	0.000	0.000	0.000	0.000
170	A	176	PRO	0	0.018	-0.009	41.259	0.118	0.118	0.000	0.000	0.000	0.000
171	A	177	GLY	0	-0.007	0.000	45.078	0.008	0.008	0.000	0.000	0.000	0.000
172	A	178	PHE	0	-0.037	-0.017	40.960	0.035	0.035	0.000	0.000	0.000	0.000
173	A	179	LEU	0	-0.024	-0.002	44.000	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	180	HIS	0	-0.030	-0.008	39.294	0.094	0.094	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.001	-0.001	44.249	0.135	0.135	0.000	0.000	0.000	0.000
176	A	182	GLY	0	0.027	-0.003	44.433	-0.208	-0.208	0.000	0.000	0.000	0.000
177	A	183	CYS	0	-0.057	-0.002	40.411	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	184	PRO	0	0.003	0.001	42.579	0.108	0.108	0.000	0.000	0.000	0.000
179	A	185	HIS	0	-0.019	-0.045	39.275	0.005	0.005	0.000	0.000	0.000	0.000
180	A	186	HIS	0	-0.023	-0.026	43.410	-0.087	-0.087	0.000	0.000	0.000	0.000
181	A	187	TYR	0	0.056	0.029	40.268	0.144	0.144	0.000	0.000	0.000	0.000
182	A	188	ARG	1	0.785	0.883	38.106	7.814	7.814	0.000	0.000	0.000	0.000
183	A	189	PHE	0	-0.006	-0.004	41.231	0.010	0.010	0.000	0.000	0.000	0.000
184	A	190	ALA	0	-0.004	0.022	46.415	0.141	0.141	0.000	0.000	0.000	0.000
185	A	191	LEU	0	-0.018	-0.020	49.632	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	192	ALA	0	0.005	-0.010	52.515	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	193	GLY	0	0.008	0.005	53.957	0.107	0.107	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.777	-0.835	52.546	-5.868	-5.868	0.000	0.000	0.000	0.000
189	A	195	SER	0	0.064	0.038	53.308	-0.131	-0.131	0.000	0.000	0.000	0.000
190	A	196	GLU	-1	-0.780	-0.890	49.684	-6.327	-6.327	0.000	0.000	0.000	0.000
191	A	197	GLU	-1	-0.808	-0.887	52.242	-5.781	-5.781	0.000	0.000	0.000	0.000
192	A	198	HIS	0	-0.005	-0.007	55.311	0.085	0.085	0.000	0.000	0.000	0.000
193	A	199	PHE	0	0.020	0.020	46.628	0.003	0.003	0.000	0.000	0.000	0.000
194	A	200	ALA	0	-0.003	-0.003	51.832	-0.061	-0.061	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.862	-0.925	52.762	-5.449	-5.449	0.000	0.000	0.000	0.000
196	A	202	ARG	1	0.739	0.833	50.373	6.086	6.086	0.000	0.000	0.000	0.000
197	A	203	LEU	0	0.003	0.004	47.890	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	204	ALA	0	-0.006	0.006	51.644	-0.042	-0.042	0.000	0.000	0.000	0.000
199	A	205	VAL	0	-0.007	-0.011	54.185	0.044	0.044	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.865	-0.928	48.701	-6.460	-6.460	0.000	0.000	0.000	0.000
201	A	207	LEU	0	-0.006	0.002	50.058	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	208	GLU	-1	-0.792	-0.859	52.617	-5.273	-5.273	0.000	0.000	0.000	0.000
203	A	209	GLN	0	-0.010	-0.014	55.828	0.061	0.061	0.000	0.000	0.000	0.000
204	A	210	LYS	1	0.886	0.960	48.898	6.367	6.367	0.000	0.000	0.000	0.000
205	A	211	ILE	0	0.000	-0.012	53.129	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	212	LEU	0	-0.034	-0.022	54.862	0.048	0.048	0.000	0.000	0.000	0.000
207	A	213	ALA	0	-0.040	-0.019	55.138	0.048	0.048	0.000	0.000	0.000	0.000
208	A	214	GLU	-1	-0.845	-0.912	50.993	-6.259	-6.259	0.000	0.000	0.000	0.000
209	A	215	GLY	0	0.056	0.053	54.797	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	216	PRO	0	0.016	0.010	56.100	-0.104	-0.104	0.000	0.000	0.000	0.000
211	A	217	GLU	-1	-0.912	-0.961	56.528	-5.499	-5.499	0.000	0.000	0.000	0.000
212	A	218	THR	0	-0.043	-0.047	53.744	-0.100	-0.100	0.000	0.000	0.000	0.000
213	A	219	ILE	0	-0.016	0.002	50.842	-0.156	-0.156	0.000	0.000	0.000	0.000
214	A	220	ALA	0	-0.018	-0.004	49.363	0.108	0.108	0.000	0.000	0.000	0.000
215	A	221	ALA	0	-0.006	-0.017	47.280	0.064	0.064	0.000	0.000	0.000	0.000
216	A	222	PHE	0	0.005	0.008	46.965	-0.055	-0.055	0.000	0.000	0.000	0.000
217	A	223	ILE	0	-0.029	-0.011	40.442	0.018	0.018	0.000	0.000	0.000	0.000
218	A	224	GLY	0	0.025	-0.008	41.599	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	225	GLU	-1	-0.800	-0.882	35.765	-8.533	-8.533	0.000	0.000	0.000	0.000
220	A	226	PRO	0	-0.036	0.000	40.175	0.115	0.115	0.000	0.000	0.000	0.000
221	A	227	LEU	0	0.041	0.018	37.590	0.184	0.184	0.000	0.000	0.000	0.000
222	A	228	MET	0	-0.053	-0.010	37.119	-0.141	-0.141	0.000	0.000	0.000	0.000
223	A	229	GLY	0	0.029	0.017	34.236	-0.038	-0.038	0.000	0.000	0.000	0.000
224	A	230	ALA	0	0.035	-0.006	30.466	-0.104	-0.104	0.000	0.000	0.000	0.000
225	A	231	GLY	0	-0.011	0.001	31.740	-0.161	-0.161	0.000	0.000	0.000	0.000
226	A	232	GLY	0	0.017	-0.006	33.534	0.170	0.170	0.000	0.000	0.000	0.000
227	A	233	VAL	0	0.013	-0.004	33.560	0.132	0.132	0.000	0.000	0.000	0.000
228	A	234	ILE	0	-0.032	-0.007	36.154	0.193	0.193	0.000	0.000	0.000	0.000
229	A	235	VAL	0	0.003	-0.001	39.475	0.041	0.041	0.000	0.000	0.000	0.000
230	A	236	PRO	0	-0.029	0.002	42.384	0.057	0.057	0.000	0.000	0.000	0.000
231	A	237	PRO	0	-0.010	0.010	45.442	0.050	0.050	0.000	0.000	0.000	0.000
232	A	238	ARG	1	0.864	0.875	48.735	6.027	6.027	0.000	0.000	0.000	0.000
233	A	239	THR	0	-0.036	-0.035	51.731	0.099	0.099	0.000	0.000	0.000	0.000
234	A	240	TYR	0	0.049	0.034	46.538	0.004	0.004	0.000	0.000	0.000	0.000
235	A	241	TRP	0	0.043	-0.002	44.136	0.105	0.105	0.000	0.000	0.000	0.000
236	A	242	GLU	-1	-0.883	-0.912	50.579	-5.431	-5.431	0.000	0.000	0.000	0.000
237	A	243	LYS	1	0.832	0.907	54.307	5.649	5.649	0.000	0.000	0.000	0.000
238	A	244	ILE	0	0.039	0.020	49.187	0.066	0.066	0.000	0.000	0.000	0.000
239	A	245	GLN	0	0.033	0.011	51.522	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	246	LYS	1	0.838	0.918	53.777	5.429	5.429	0.000	0.000	0.000	0.000
241	A	247	VAL	0	-0.006	0.004	54.849	0.078	0.078	0.000	0.000	0.000	0.000
242	A	248	CYS	0	-0.029	-0.014	51.904	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	249	ARG	1	0.812	0.872	52.602	5.969	5.969	0.000	0.000	0.000	0.000
244	A	250	LYS	1	0.816	0.901	57.456	5.253	5.253	0.000	0.000	0.000	0.000
245	A	251	TYR	0	-0.027	-0.042	56.785	0.118	0.118	0.000	0.000	0.000	0.000
246	A	252	ASP	-1	-0.855	-0.915	57.316	-5.599	-5.599	0.000	0.000	0.000	0.000
247	A	253	ILE	0	-0.034	0.005	51.322	-0.072	-0.072	0.000	0.000	0.000	0.000
248	A	254	LEU	0	-0.015	-0.005	50.015	0.012	0.012	0.000	0.000	0.000	0.000
249	A	255	VAL	0	0.001	-0.006	48.492	-0.104	-0.104	0.000	0.000	0.000	0.000
250	A	256	ILE	0	-0.004	-0.010	43.033	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	257	ALA	0	0.039	0.022	43.855	-0.060	-0.060	0.000	0.000	0.000	0.000
252	A	258	ASP	-1	-0.801	-0.902	37.351	-8.523	-8.523	0.000	0.000	0.000	0.000
253	A	259	GLU	-1	-0.708	-0.861	39.254	-7.442	-7.442	0.000	0.000	0.000	0.000
254	A	260	VAL	0	-0.064	-0.019	33.024	-0.183	-0.183	0.000	0.000	0.000	0.000
255	A	261	ILE	0	-0.005	-0.014	31.918	-0.260	-0.260	0.000	0.000	0.000	0.000
256	A	262	CYS	0	-0.041	-0.009	34.811	0.038	0.038	0.000	0.000	0.000	0.000
257	A	263	GLY	0	0.054	0.034	37.787	0.168	0.168	0.000	0.000	0.000	0.000
258	A	264	PHE	0	0.004	-0.021	36.671	-0.274	-0.274	0.000	0.000	0.000	0.000
259	A	265	GLY	0	0.073	0.029	37.813	-0.164	-0.164	0.000	0.000	0.000	0.000
260	A	266	ARG	1	0.738	0.873	32.145	9.180	9.180	0.000	0.000	0.000	0.000
261	A	267	THR	0	0.002	-0.038	37.597	-0.064	-0.064	0.000	0.000	0.000	0.000
262	A	268	GLY	0	0.003	0.002	40.713	0.149	0.149	0.000	0.000	0.000	0.000
263	A	269	GLN	0	-0.015	-0.002	42.634	0.220	0.220	0.000	0.000	0.000	0.000
264	A	270	MET	0	0.032	0.032	42.239	-0.267	-0.267	0.000	0.000	0.000	0.000
265	A	271	PHE	0	0.001	-0.009	41.424	-0.216	-0.216	0.000	0.000	0.000	0.000
266	A	272	GLY	0	0.055	0.020	42.225	0.132	0.132	0.000	0.000	0.000	0.000
267	A	273	SER	0	-0.041	-0.070	43.324	0.170	0.170	0.000	0.000	0.000	0.000
268	A	274	GLN	0	0.009	0.006	46.398	0.036	0.036	0.000	0.000	0.000	0.000
269	A	275	THR	0	-0.052	-0.002	44.281	0.080	0.080	0.000	0.000	0.000	0.000
270	A	276	PHE	0	0.003	-0.013	42.695	0.055	0.055	0.000	0.000	0.000	0.000
271	A	277	GLY	0	0.004	0.020	48.142	0.086	0.086	0.000	0.000	0.000	0.000
272	A	278	ILE	0	-0.044	-0.019	45.862	0.090	0.090	0.000	0.000	0.000	0.000
273	A	279	GLN	0	-0.030	-0.029	50.029	0.033	0.033	0.000	0.000	0.000	0.000
274	A	280	PRO	0	-0.017	-0.004	47.052	0.078	0.078	0.000	0.000	0.000	0.000
275	A	281	ASP	-1	-0.779	-0.874	49.475	-6.011	-6.011	0.000	0.000	0.000	0.000
276	A	282	ILE	0	-0.022	-0.018	44.194	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	283	MET	0	-0.009	0.013	43.186	0.026	0.026	0.000	0.000	0.000	0.000
278	A	284	VAL	0	-0.001	0.010	37.471	-0.036	-0.036	0.000	0.000	0.000	0.000
279	A	285	LEU	0	0.011	0.011	37.677	-0.057	-0.057	0.000	0.000	0.000	0.000
280	A	286	SER	0	0.012	-0.040	32.258	-0.225	-0.225	0.000	0.000	0.000	0.000
281	A	287	LYS	1	0.828	0.921	28.435	10.776	10.776	0.000	0.000	0.000	0.000
282	A	288	GLN	0	0.072	0.039	31.163	-0.331	-0.331	0.000	0.000	0.000	0.000
283	A	289	LEU	0	-0.038	-0.001	33.113	0.100	0.100	0.000	0.000	0.000	0.000
284	A	290	SER	0	0.000	-0.020	30.394	0.143	0.143	0.000	0.000	0.000	0.000
285	A	291	SER	0	-0.008	0.002	29.166	-0.259	-0.259	0.000	0.000	0.000	0.000
286	A	292	SER	0	0.011	-0.009	25.809	-0.274	-0.274	0.000	0.000	0.000	0.000
287	A	293	TYR	0	-0.055	-0.033	25.940	-0.464	-0.464	0.000	0.000	0.000	0.000
288	A	294	GLN	0	-0.048	-0.029	26.676	-0.029	-0.029	0.000	0.000	0.000	0.000
289	A	295	PRO	0	-0.016	0.002	26.203	0.266	0.266	0.000	0.000	0.000	0.000
290	A	296	ILE	0	0.028	0.016	28.947	0.230	0.230	0.000	0.000	0.000	0.000
291	A	297	ALA	0	-0.029	0.009	32.680	-0.096	-0.096	0.000	0.000	0.000	0.000
292	A	298	ALA	0	0.002	0.001	35.210	0.093	0.093	0.000	0.000	0.000	0.000
293	A	299	ILE	0	-0.019	0.004	39.013	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	300	LEU	0	0.014	0.011	41.854	0.072	0.072	0.000	0.000	0.000	0.000
295	A	301	ILE	0	0.028	0.007	45.212	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	302	ASN	0	0.101	0.042	48.276	0.073	0.073	0.000	0.000	0.000	0.000
297	A	303	ALA	0	0.024	-0.003	51.912	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	304	PRO	0	-0.009	-0.007	54.989	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	305	VAL	0	0.015	0.009	49.072	0.002	0.002	0.000	0.000	0.000	0.000
300	A	306	PHE	0	-0.014	-0.012	50.943	-0.078	-0.078	0.000	0.000	0.000	0.000
301	A	307	GLU	-1	-0.853	-0.935	52.477	-5.704	-5.704	0.000	0.000	0.000	0.000
302	A	308	GLY	0	0.058	0.031	55.737	0.018	0.018	0.000	0.000	0.000	0.000
303	A	309	ILE	0	-0.055	-0.036	48.559	-0.050	-0.050	0.000	0.000	0.000	0.000
304	A	310	ALA	0	-0.010	0.002	52.474	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	311	ASP	-1	-0.854	-0.920	54.213	-5.489	-5.489	0.000	0.000	0.000	0.000
306	A	312	GLN	0	-0.052	-0.030	52.626	0.092	0.092	0.000	0.000	0.000	0.000
307	A	313	SER	0	-0.099	-0.060	51.400	-0.044	-0.044	0.000	0.000	0.000	0.000
308	A	314	GLN	0	-0.021	-0.005	52.943	0.038	0.038	0.000	0.000	0.000	0.000
309	A	315	ALA	0	-0.020	-0.012	56.386	0.037	0.037	0.000	0.000	0.000	0.000
310	A	316	LEU	0	-0.060	-0.029	52.250	0.016	0.016	0.000	0.000	0.000	0.000
311	A	317	GLY	0	-0.036	-0.001	53.125	-0.108	-0.108	0.000	0.000	0.000	0.000
312	A	318	ALA	0	-0.016	-0.019	49.208	-0.037	-0.037	0.000	0.000	0.000	0.000
313	A	319	LEU	0	0.027	0.020	45.780	0.011	0.011	0.000	0.000	0.000	0.000
314	A	320	GLY	0	-0.027	0.000	46.219	-0.122	-0.122	0.000	0.000	0.000	0.000
315	A	321	HIS	0	-0.037	-0.036	39.154	-0.069	-0.069	0.000	0.000	0.000	0.000
316	A	322	GLY	0	0.041	0.025	40.248	0.131	0.131	0.000	0.000	0.000	0.000
317	A	323	PHE	0	0.005	0.008	34.485	-0.117	-0.117	0.000	0.000	0.000	0.000
318	A	324	THR	0	-0.001	-0.010	33.189	0.176	0.176	0.000	0.000	0.000	0.000
319	A	325	GLY	0	0.032	0.017	32.986	0.043	0.043	0.000	0.000	0.000	0.000
320	A	326	SER	0	-0.038	-0.034	33.962	-0.037	-0.037	0.000	0.000	0.000	0.000
321	A	327	GLY	0	0.046	0.019	36.873	0.205	0.205	0.000	0.000	0.000	0.000
322	A	328	HIS	0	0.048	0.019	30.893	0.329	0.329	0.000	0.000	0.000	0.000
323	A	329	PRO	0	-0.017	0.022	35.370	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	330	VAL	0	0.028	0.010	30.494	0.117	0.117	0.000	0.000	0.000	0.000
325	A	331	ALA	0	0.016	0.001	31.756	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	332	THR	0	-0.016	-0.032	32.929	0.142	0.142	0.000	0.000	0.000	0.000
327	A	333	ALA	0	0.020	0.015	35.692	0.163	0.163	0.000	0.000	0.000	0.000
328	A	334	VAL	0	-0.010	-0.007	30.429	0.079	0.079	0.000	0.000	0.000	0.000
329	A	335	ALA	0	0.008	0.000	33.872	0.023	0.023	0.000	0.000	0.000	0.000
330	A	336	LEU	0	-0.039	-0.009	35.477	0.126	0.126	0.000	0.000	0.000	0.000
331	A	337	GLU	-1	-0.803	-0.893	35.885	-7.887	-7.887	0.000	0.000	0.000	0.000
332	A	338	ASN	0	0.000	-0.002	33.310	-0.119	-0.119	0.000	0.000	0.000	0.000
333	A	339	LEU	0	0.002	-0.013	35.744	0.093	0.093	0.000	0.000	0.000	0.000
334	A	340	LYS	1	0.876	0.953	39.019	7.804	7.804	0.000	0.000	0.000	0.000
335	A	341	ILE	0	-0.009	0.005	35.152	0.082	0.082	0.000	0.000	0.000	0.000
336	A	342	ILE	0	-0.015	-0.011	35.537	0.055	0.055	0.000	0.000	0.000	0.000
337	A	343	GLU	-1	-0.860	-0.909	39.118	-6.957	-6.957	0.000	0.000	0.000	0.000
338	A	344	GLU	-1	-0.823	-0.887	41.475	-7.370	-7.370	0.000	0.000	0.000	0.000
339	A	345	GLU	-1	-0.955	-0.980	37.962	-7.688	-7.688	0.000	0.000	0.000	0.000
340	A	346	SER	0	-0.023	-0.007	41.042	0.026	0.026	0.000	0.000	0.000	0.000
341	A	347	LEU	0	0.003	-0.009	35.949	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	348	VAL	0	-0.025	-0.009	39.708	-0.098	-0.098	0.000	0.000	0.000	0.000
343	A	349	GLU	-1	-0.931	-0.960	41.794	-6.640	-6.640	0.000	0.000	0.000	0.000
344	A	350	HIS	0	0.002	-0.005	36.924	0.205	0.205	0.000	0.000	0.000	0.000
345	A	351	ALA	0	0.025	0.006	37.895	-0.073	-0.073	0.000	0.000	0.000	0.000
346	A	352	ALA	0	-0.007	-0.002	39.120	-0.059	-0.059	0.000	0.000	0.000	0.000
347	A	353	GLN	0	0.000	0.010	42.257	0.041	0.041	0.000	0.000	0.000	0.000
348	A	354	MET	0	0.017	0.011	36.769	-0.068	-0.068	0.000	0.000	0.000	0.000
349	A	355	GLY	0	0.023	0.006	38.207	-0.141	-0.141	0.000	0.000	0.000	0.000
350	A	356	GLN	0	-0.099	-0.050	39.270	0.030	0.030	0.000	0.000	0.000	0.000
351	A	357	LEU	0	0.020	0.034	39.236	0.029	0.029	0.000	0.000	0.000	0.000
352	A	358	LEU	0	0.001	0.004	33.722	-0.056	-0.056	0.000	0.000	0.000	0.000
353	A	359	ARG	1	0.874	0.938	37.394	7.403	7.403	0.000	0.000	0.000	0.000
354	A	360	SER	0	-0.052	-0.046	39.783	0.050	0.050	0.000	0.000	0.000	0.000
355	A	361	GLY	0	0.019	0.006	38.327	0.066	0.066	0.000	0.000	0.000	0.000
356	A	362	LEU	0	-0.003	-0.010	33.940	-0.035	-0.035	0.000	0.000	0.000	0.000
357	A	363	GLN	0	0.015	0.006	37.957	-0.086	-0.086	0.000	0.000	0.000	0.000
358	A	364	HIS	0	-0.029	-0.010	40.229	0.180	0.180	0.000	0.000	0.000	0.000
359	A	365	PHE	0	-0.007	-0.007	36.713	0.026	0.026	0.000	0.000	0.000	0.000
360	A	366	ILE	0	-0.012	0.000	39.996	-0.064	-0.064	0.000	0.000	0.000	0.000
361	A	367	ASP	-1	-0.910	-0.948	42.540	-6.611	-6.611	0.000	0.000	0.000	0.000
362	A	368	HIS	0	0.006	0.010	36.544	0.135	0.135	0.000	0.000	0.000	0.000
363	A	369	PRO	0	0.003	-0.011	39.596	0.019	0.019	0.000	0.000	0.000	0.000
364	A	370	LEU	0	0.031	0.018	34.472	0.021	0.021	0.000	0.000	0.000	0.000
365	A	371	VAL	0	-0.033	-0.005	37.017	-0.169	-0.169	0.000	0.000	0.000	0.000
366	A	372	GLY	0	-0.007	-0.001	38.618	0.222	0.222	0.000	0.000	0.000	0.000
367	A	373	GLU	-1	-0.821	-0.899	39.277	-7.253	-7.253	0.000	0.000	0.000	0.000
368	A	374	ILE	0	0.012	0.017	38.526	-0.262	-0.262	0.000	0.000	0.000	0.000
369	A	375	ARG	1	0.721	0.840	36.044	8.411	8.411	0.000	0.000	0.000	0.000
370	A	376	GLY	0	0.042	0.003	38.281	-0.265	-0.265	0.000	0.000	0.000	0.000
371	A	377	CYS	0	-0.089	-0.034	39.379	0.277	0.277	0.000	0.000	0.000	0.000
372	A	378	GLY	0	0.051	0.036	39.432	-0.171	-0.171	0.000	0.000	0.000	0.000
373	A	379	LEU	0	-0.011	0.012	34.404	0.031	0.031	0.000	0.000	0.000	0.000
374	A	380	ILE	0	-0.008	-0.006	33.472	-0.331	-0.331	0.000	0.000	0.000	0.000
375	A	381	ALA	0	-0.003	-0.022	34.444	0.308	0.308	0.000	0.000	0.000	0.000
376	A	382	ALA	0	0.002	-0.002	33.771	-0.337	-0.337	0.000	0.000	0.000	0.000
377	A	383	VAL	0	-0.001	0.016	33.844	0.299	0.299	0.000	0.000	0.000	0.000
378	A	384	GLU	-1	-0.791	-0.871	33.873	-8.528	-8.528	0.000	0.000	0.000	0.000
379	A	385	LEU	0	-0.003	-0.001	32.069	0.213	0.213	0.000	0.000	0.000	0.000
380	A	386	VAL	0	-0.077	-0.041	35.563	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	387	GLY	0	0.016	-0.006	37.482	-0.084	-0.084	0.000	0.000	0.000	0.000
382	A	388	ASP	-1	-0.790	-0.866	38.129	-6.803	-6.803	0.000	0.000	0.000	0.000
383	A	389	ARG	1	0.849	0.915	41.862	7.086	7.086	0.000	0.000	0.000	0.000
384	A	390	VAL	0	-0.082	-0.027	43.718	0.099	0.099	0.000	0.000	0.000	0.000
385	A	391	SER	0	-0.083	-0.084	43.974	0.019	0.019	0.000	0.000	0.000	0.000
386	A	392	LYS	1	0.852	0.934	42.021	6.774	6.774	0.000	0.000	0.000	0.000
387	A	393	ALA	0	0.044	0.040	40.364	-0.181	-0.181	0.000	0.000	0.000	0.000
388	A	394	PRO	0	0.033	0.017	34.745	-0.045	-0.045	0.000	0.000	0.000	0.000
389	A	395	TYR	0	0.089	0.034	31.162	0.248	0.248	0.000	0.000	0.000	0.000
390	A	396	GLN	0	-0.051	-0.021	31.551	-0.202	-0.202	0.000	0.000	0.000	0.000
391	A	397	ALA	0	-0.014	-0.007	31.555	0.196	0.196	0.000	0.000	0.000	0.000
392	A	398	LEU	0	-0.006	0.005	32.141	-0.177	-0.177	0.000	0.000	0.000	0.000
393	A	399	GLY	0	-0.019	-0.012	29.174	-0.202	-0.202	0.000	0.000	0.000	0.000
394	A	400	THR	0	-0.078	-0.043	27.921	-0.514	-0.514	0.000	0.000	0.000	0.000
395	A	401	LEU	0	0.010	0.004	28.162	-0.291	-0.291	0.000	0.000	0.000	0.000
396	A	402	GLY	0	0.015	0.016	28.747	-0.170	-0.170	0.000	0.000	0.000	0.000
397	A	403	ARG	1	0.945	0.963	19.360	13.392	13.392	0.000	0.000	0.000	0.000
398	A	404	TYR	0	-0.029	-0.003	23.767	-0.529	-0.529	0.000	0.000	0.000	0.000
399	A	405	MET	0	0.030	0.027	24.927	-0.291	-0.291	0.000	0.000	0.000	0.000
400	A	406	ALA	0	0.013	0.006	23.296	-0.132	-0.132	0.000	0.000	0.000	0.000
401	A	407	GLY	0	0.002	0.008	20.716	-0.410	-0.410	0.000	0.000	0.000	0.000
402	A	408	ARG	1	0.817	0.885	21.212	11.976	11.976	0.000	0.000	0.000	0.000
403	A	409	ALA	0	0.025	0.014	23.807	0.011	0.011	0.000	0.000	0.000	0.000
404	A	410	GLN	0	-0.009	0.004	16.149	0.005	0.005	0.000	0.000	0.000	0.000
405	A	411	GLU	-1	-0.926	-0.960	18.788	-15.500	-15.500	0.000	0.000	0.000	0.000
406	A	412	HIS	0	-0.036	-0.023	20.712	-0.176	-0.176	0.000	0.000	0.000	0.000
407	A	413	GLY	0	0.038	0.025	20.727	0.317	0.317	0.000	0.000	0.000	0.000
408	A	414	MET	0	-0.085	-0.034	21.805	0.491	0.491	0.000	0.000	0.000	0.000
409	A	415	ILE	0	0.018	0.021	18.129	-0.193	-0.193	0.000	0.000	0.000	0.000
410	A	416	THR	0	-0.026	-0.041	22.301	0.493	0.493	0.000	0.000	0.000	0.000
411	A	417	LEU	0	0.010	-0.005	23.900	-0.460	-0.460	0.000	0.000	0.000	0.000
412	A	418	ALA	0	0.029	0.015	25.312	0.415	0.415	0.000	0.000	0.000	0.000
413	A	419	MET	0	-0.084	-0.010	27.137	-0.123	-0.123	0.000	0.000	0.000	0.000
414	A	420	GLY	0	0.029	0.018	29.507	0.363	0.363	0.000	0.000	0.000	0.000
415	A	421	ASP	-1	-0.736	-0.891	29.812	-9.810	-9.810	0.000	0.000	0.000	0.000
416	A	422	ALA	0	-0.007	0.008	32.084	0.152	0.152	0.000	0.000	0.000	0.000
417	A	423	VAL	0	0.000	0.004	27.990	-0.333	-0.333	0.000	0.000	0.000	0.000
418	A	424	ALA	0	0.007	-0.007	29.076	0.361	0.361	0.000	0.000	0.000	0.000
419	A	425	PHE	0	0.041	0.018	29.320	-0.306	-0.306	0.000	0.000	0.000	0.000
420	A	426	CYS	0	-0.057	-0.022	29.827	0.423	0.423	0.000	0.000	0.000	0.000
421	A	427	PRO	0	0.059	0.054	28.967	-0.233	-0.233	0.000	0.000	0.000	0.000
422	A	428	PRO	0	0.008	0.008	27.795	0.301	0.301	0.000	0.000	0.000	0.000
423	A	429	LEU	0	-0.014	-0.006	30.643	0.137	0.137	0.000	0.000	0.000	0.000
424	A	430	ILE	0	-0.031	-0.010	29.797	0.181	0.181	0.000	0.000	0.000	0.000
425	A	431	VAL	0	-0.044	0.010	31.444	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	432	ASN	0	0.050	0.019	32.851	0.441	0.441	0.000	0.000	0.000	0.000
427	A	433	GLU	-1	-0.847	-0.948	34.824	-7.574	-7.574	0.000	0.000	0.000	0.000
428	A	434	GLN	0	-0.012	-0.003	34.032	-0.060	-0.060	0.000	0.000	0.000	0.000
429	A	435	GLU	-1	-0.860	-0.943	29.954	-9.960	-9.960	0.000	0.000	0.000	0.000
430	A	436	VAL	0	0.004	0.002	31.434	-0.232	-0.232	0.000	0.000	0.000	0.000
431	A	437	GLY	0	0.029	0.015	33.719	-0.031	-0.031	0.000	0.000	0.000	0.000
432	A	438	MET	0	-0.056	-0.027	29.127	-0.207	-0.207	0.000	0.000	0.000	0.000
433	A	439	ILE	0	-0.002	-0.004	28.782	-0.297	-0.297	0.000	0.000	0.000	0.000
434	A	440	VAL	0	-0.009	-0.002	30.374	-0.109	-0.109	0.000	0.000	0.000	0.000
435	A	441	GLU	-1	-0.878	-0.942	30.409	-9.245	-9.245	0.000	0.000	0.000	0.000
436	A	442	ARG	1	0.874	0.919	24.216	11.221	11.221	0.000	0.000	0.000	0.000
437	A	443	PHE	0	0.003	-0.003	28.169	-0.240	-0.240	0.000	0.000	0.000	0.000
438	A	444	ALA	0	0.020	0.011	30.331	0.000	0.000	0.000	0.000	0.000	0.000
439	A	445	ARG	1	0.929	0.968	28.461	10.076	10.076	0.000	0.000	0.000	0.000
440	A	446	ALA	0	0.016	0.010	27.069	-0.159	-0.159	0.000	0.000	0.000	0.000
441	A	447	LEU	0	0.003	0.005	28.399	-0.046	-0.046	0.000	0.000	0.000	0.000
442	A	448	ASP	-1	-0.920	-0.936	31.501	-9.041	-9.041	0.000	0.000	0.000	0.000
443	A	449	ASP	-1	-0.772	-0.854	26.472	-10.990	-10.990	0.000	0.000	0.000	0.000
444	A	450	THR	0	-0.048	-0.062	29.364	-0.159	-0.159	0.000	0.000	0.000	0.000
445	A	451	THR	0	-0.050	-0.045	30.586	0.224	0.224	0.000	0.000	0.000	0.000
446	A	452	GLN	0	-0.024	-0.019	31.365	0.238	0.238	0.000	0.000	0.000	0.000
447	A	453	TRP	0	-0.089	-0.036	27.090	-0.067	-0.067	0.000	0.000	0.000	0.000
448	A	454	VAL	0	-0.086	-0.039	30.872	-0.048	-0.048	0.000	0.000	0.000	0.000
449	A	455	GLY	-1	-0.943	-0.953	33.817	-7.940	-7.940	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)