FMO DATABASE

FMODB ID: 8GQMY

Calculation Name: 1C7G-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate

Ligand 3-letter code: PLP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1C7G

Chain ID: A

ChEMBL ID:

UniProt ID: P31011

Base Structure: X-ray

Registration Date: 2025-09-02

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	456
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8904974.779275
FMO2-HF: Nuclear repulsion	8721341.254675
FMO2-HF: Total energy	-183633.524599
FMO2-MP2: Total energy	-184157.670483

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:1:MET)

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

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.
-115.817	-111.696	0.181	-1.959	-2.343	-0.016

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.851 / q_NPA : 0.928

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	3	TYR	0	-0.053	-0.057	2.997	-20.335	-16.286	0.182	-1.949	-2.282	-0.016
327	A	327	ASP	-1	-0.824	-0.885	4.481	-54.009	-53.937	-0.001	-0.010	-0.061	0.000
4	A	4	PRO	0	-0.001	0.026	5.865	2.686	2.686	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.062	0.023	9.607	0.145	0.145	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.833	-0.929	12.590	-21.601	-21.601	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.043	-0.002	14.616	0.921	0.921	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.031	-0.029	17.128	1.110	1.110	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.951	0.975	19.972	12.187	12.187	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.051	0.027	20.890	0.198	0.198	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.915	0.964	23.958	10.562	10.562	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.015	-0.018	27.192	0.337	0.337	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.014	0.004	25.490	-0.466	-0.466	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.913	-0.944	27.086	-10.471	-10.471	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.060	-0.027	28.008	-0.222	-0.222	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.035	0.015	26.370	0.211	0.211	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.009	-0.006	29.782	0.059	0.059	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.030	0.000	25.392	-0.151	-0.151	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.020	-0.003	30.242	0.169	0.169	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.011	-0.047	30.946	-0.366	-0.366	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.872	0.900	29.644	10.417	10.417	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.845	-0.926	32.054	-8.857	-8.857	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.903	-0.929	34.787	-8.721	-8.721	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.871	0.955	27.709	11.353	11.353	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.006	-0.006	32.957	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.940	0.983	34.812	8.294	8.294	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.880	0.938	34.308	8.677	8.677	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.023	0.022	30.483	0.097	0.097	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.002	0.005	34.839	0.057	0.057	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.883	-0.932	38.439	-7.882	-7.882	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.002	-0.002	35.288	0.189	0.189	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.011	-0.006	37.118	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.017	-0.013	34.195	-0.096	-0.096	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.002	-0.012	33.274	-0.581	-0.581	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.001	-0.010	27.852	0.229	0.229	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.013	-0.026	30.504	-0.144	-0.144	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.033	0.003	32.841	0.173	0.173	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.015	0.022	30.075	0.166	0.166	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.047	-0.031	33.351	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.039	0.009	30.796	-0.294	-0.294	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.925	0.943	30.883	8.556	8.556	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.856	-0.906	32.680	-8.795	-8.795	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.025	0.000	26.462	-0.129	-0.129	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.010	0.012	21.576	0.114	0.114	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.025	0.008	19.470	-0.275	-0.275	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.786	-0.878	23.249	-11.648	-11.648	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.050	0.028	18.516	-0.452	-0.452	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.014	0.028	22.244	-0.177	-0.177	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.039	-0.030	24.054	-0.067	-0.067	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.694	-0.784	20.825	-14.075	-14.075	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.022	-0.015	22.783	0.178	0.178	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.012	-0.043	26.398	0.397	0.397	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.027	-0.014	24.264	0.281	0.281	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.005	0.007	22.785	-0.942	-0.942	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.059	0.046	23.023	0.609	0.609	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.023	0.003	24.374	-0.286	-0.286	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.034	-0.056	25.947	0.096	0.096	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.861	-0.953	27.162	-10.447	-10.447	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.871	0.940	29.207	11.110	11.110	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.004	0.006	27.121	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	TRP	0	0.029	0.002	30.067	0.483	0.483	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.017	-0.003	33.205	0.300	0.300	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.033	0.004	34.527	0.280	0.280	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.072	-0.038	34.155	0.247	0.247	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.052	-0.020	36.829	0.281	0.281	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.049	-0.011	38.480	0.237	0.237	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.037	0.014	41.363	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.825	-0.894	42.131	-6.713	-6.713	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.836	-0.917	42.561	-7.638	-7.638	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.013	0.008	45.765	0.134	0.134	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.023	0.006	47.284	-0.122	-0.122	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.005	-0.013	48.701	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.006	0.003	47.924	0.061	0.061	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.010	-0.004	43.765	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.802	-0.917	43.121	-7.416	-7.416	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.053	-0.036	39.278	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.015	0.005	39.150	-0.258	-0.258	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.023	0.014	40.083	-0.172	-0.172	0.000	0.000	0.000	0.000
79	A	79	HIS	1	0.769	0.849	37.212	7.875	7.875	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.009	0.017	34.106	-0.292	-0.292	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.832	-0.910	35.766	-7.809	-7.809	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.896	0.943	35.799	8.568	8.568	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.041	-0.025	31.628	-0.161	-0.161	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.010	0.000	32.553	-0.275	-0.275	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.807	0.893	33.494	7.763	7.763	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.857	-0.881	32.190	-9.659	-9.659	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	-0.024	27.869	-0.203	-0.203	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.007	-0.026	27.244	-0.345	-0.345	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.055	0.043	31.151	0.038	0.038	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.029	-0.004	32.139	0.278	0.278	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.863	0.916	36.515	7.290	7.290	0.000	0.000	0.000	0.000
92	A	92	HIS	1	0.783	0.889	39.798	7.514	7.514	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.060	0.022	36.080	-0.211	-0.211	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.004	0.002	39.115	0.251	0.251	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.004	0.015	37.960	-0.253	-0.253	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.020	-0.007	36.479	0.146	0.146	0.000	0.000	0.000	0.000
97	A	97	HIS	1	0.908	0.922	36.762	7.878	7.878	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.022	-0.039	32.774	-0.415	-0.415	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.080	0.060	32.539	0.191	0.191	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.918	0.961	32.221	9.557	9.557	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.036	0.031	35.977	0.200	0.200	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.002	0.010	35.590	0.193	0.193	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.778	-0.892	32.871	-9.379	-9.379	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.042	-0.005	37.339	0.154	0.154	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.017	0.003	40.910	0.147	0.147	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.034	0.018	36.959	0.140	0.140	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.037	-0.036	39.459	0.070	0.070	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.020	-0.005	41.769	0.102	0.102	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.047	-0.005	43.900	0.178	0.178	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.007	-0.004	41.827	0.102	0.102	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.061	-0.010	40.994	-0.034	-0.034	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.906	0.966	45.101	6.810	6.810	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.013	-0.015	47.596	-0.093	-0.093	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.013	0.004	47.973	0.124	0.124	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.031	-0.006	45.042	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.016	-0.006	41.265	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.009	0.001	36.805	0.036	0.036	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.010	0.011	36.178	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.052	0.023	32.359	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.013	0.012	25.954	0.484	0.484	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.021	-0.004	25.416	-0.538	-0.538	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.007	0.007	29.322	0.315	0.315	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.020	-0.005	28.124	-0.391	-0.391	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.013	-0.018	30.406	0.377	0.377	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.102	-0.077	33.166	0.184	0.184	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.022	0.026	31.527	0.364	0.364	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.901	0.943	34.511	8.929	8.929	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.018	-0.007	36.261	0.262	0.262	0.000	0.000	0.000	0.000
129	A	129	HIS	0	0.010	-0.015	37.518	0.405	0.405	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.069	0.026	35.022	0.210	0.210	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.835	-0.897	39.709	-7.968	-7.968	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.792	0.916	42.370	7.653	7.653	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.009	-0.017	43.712	0.054	0.054	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.014	0.013	45.494	0.114	0.114	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.011	0.016	42.019	0.088	0.088	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.039	-0.023	41.458	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.002	-0.002	32.614	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.030	-0.017	36.580	0.092	0.092	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.813	-0.919	30.680	-10.771	-10.771	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.008	-0.009	32.116	0.192	0.192	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.028	-0.001	25.956	-0.159	-0.159	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.810	0.912	22.784	13.825	13.825	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.808	-0.912	26.523	-10.626	-10.626	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.850	-0.923	22.301	-12.714	-12.714	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.032	-0.014	22.676	-0.639	-0.639	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.075	-0.035	23.780	-0.248	-0.248	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.874	-0.921	22.414	-13.703	-13.703	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.015	-0.017	21.047	-0.640	-0.640	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.001	-0.009	18.728	-0.891	-0.891	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.021	0.004	17.752	-0.953	-0.953	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.010	0.000	11.236	0.041	0.041	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.039	0.017	15.442	0.043	0.043	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.031	0.017	14.684	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.016	-0.002	16.163	0.933	0.933	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.800	0.887	18.180	17.321	17.321	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.001	0.000	20.554	0.621	0.621	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.763	-0.870	22.934	-13.114	-13.114	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.012	-0.016	25.053	0.173	0.173	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.805	-0.906	28.868	-10.158	-10.158	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.044	0.008	30.479	0.357	0.357	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.018	-0.008	32.528	0.580	0.580	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.805	0.915	30.717	10.545	10.545	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.014	0.013	34.516	0.262	0.262	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.064	0.013	36.462	0.264	0.264	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.108	-0.054	38.449	0.339	0.339	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.008	-0.009	37.996	0.225	0.225	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.019	-0.003	39.322	0.198	0.198	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.864	0.954	42.199	7.721	7.721	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.938	-0.985	43.251	-6.995	-6.995	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.840	0.930	44.053	7.180	7.180	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.074	0.066	46.181	0.147	0.147	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.009	-0.004	44.586	-0.138	-0.138	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.875	-0.946	45.525	-6.661	-6.661	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.075	-0.035	47.054	0.075	0.075	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.008	-0.001	40.398	-0.132	-0.132	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.049	-0.006	42.236	0.049	0.049	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.013	-0.033	36.278	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.021	0.015	33.411	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	179	CYS	0	-0.079	-0.039	33.406	-0.096	-0.096	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.017	0.016	27.104	-0.161	-0.161	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.023	-0.018	26.659	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.039	0.022	23.506	-0.417	-0.417	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.000	-0.001	18.361	0.437	0.437	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.030	0.025	21.736	0.535	0.535	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.036	-0.039	22.001	-0.732	-0.732	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.047	-0.033	22.638	-0.340	-0.340	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.093	0.045	21.789	0.034	0.034	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.007	0.009	19.001	-0.681	-0.681	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.044	-0.030	17.936	-0.765	-0.765	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.033	-0.017	16.398	-1.480	-1.480	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.009	0.008	16.209	0.989	0.989	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.033	-0.012	19.270	0.109	0.109	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.017	-0.001	21.388	-0.196	-0.196	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.056	-0.030	22.308	0.671	0.671	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.034	-0.017	24.232	0.633	0.633	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.023	-0.004	25.382	0.565	0.565	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.006	-0.006	23.723	0.511	0.511	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.841	0.924	26.295	11.750	11.750	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.061	0.030	29.974	0.397	0.397	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.029	-0.024	30.508	0.388	0.388	0.000	0.000	0.000	0.000
201	A	201	HIS	0	-0.038	-0.020	32.575	0.464	0.464	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.912	-0.961	33.417	-9.051	-9.051	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.042	-0.002	35.708	0.327	0.327	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.005	-0.015	36.837	0.259	0.259	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.016	0.000	38.337	0.343	0.343	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.046	-0.032	40.101	0.261	0.261	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.052	-0.033	41.263	0.185	0.185	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.005	0.011	43.156	0.133	0.133	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.066	-0.030	39.643	0.052	0.052	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.904	0.954	39.810	7.285	7.285	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.018	0.017	33.317	-0.136	-0.136	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.023	-0.015	34.944	0.099	0.099	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.015	-0.010	28.189	-0.088	-0.088	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.856	-0.920	28.514	-10.895	-10.895	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.044	0.001	27.302	-0.442	-0.442	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.106	-0.074	26.192	-0.494	-0.494	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.712	0.838	20.493	13.994	13.994	0.000	0.000	0.000	0.000
218	A	218	CYS	0	0.053	0.028	21.395	-0.692	-0.692	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.025	0.009	19.625	-0.230	-0.230	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.739	-0.875	16.880	-17.572	-17.572	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.017	-0.014	16.882	-0.795	-0.795	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.037	0.020	18.674	-0.269	-0.269	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.053	-0.053	9.283	-0.178	-0.178	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.001	-0.022	12.166	-0.959	-0.959	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.001	0.005	15.138	-0.474	-0.474	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.825	0.908	14.980	17.779	17.779	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.810	-0.830	8.821	-33.182	-33.182	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.053	-0.050	11.128	0.288	0.288	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.784	-0.877	14.425	-13.610	-13.610	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.000	-0.005	18.160	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.025	-0.015	19.541	0.770	0.770	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.040	-0.060	18.996	0.444	0.444	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.799	-0.887	15.542	-16.628	-16.628	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.058	-0.038	16.766	-0.744	-0.744	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.010	0.029	19.462	0.533	0.533	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.042	-0.043	19.686	-0.924	-0.924	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.056	0.017	16.653	0.065	0.065	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.962	0.976	20.749	11.414	11.414	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.830	-0.890	24.434	-11.562	-11.562	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.007	0.017	19.358	0.327	0.327	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.000	-0.013	22.749	0.266	0.266	0.000	0.000	0.000	0.000
242	A	242	HIS	0	-0.024	-0.012	25.045	0.577	0.577	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.718	-0.801	26.427	-11.362	-11.362	0.000	0.000	0.000	0.000
244	A	244	MET	0	0.006	0.007	23.301	0.041	0.041	0.000	0.000	0.000	0.000
245	A	245	PHE	0	-0.020	-0.019	27.117	0.189	0.189	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.067	-0.032	30.309	0.397	0.397	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.010	-0.016	28.346	0.405	0.405	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.014	0.001	32.340	0.138	0.138	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.816	-0.907	34.220	-8.046	-8.046	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.022	-0.047	35.744	0.255	0.255	0.000	0.000	0.000	0.000
251	A	251	CYS	0	-0.077	-0.009	31.109	-0.204	-0.204	0.000	0.000	0.000	0.000
252	A	252	THR	0	0.033	0.029	32.123	0.332	0.332	0.000	0.000	0.000	0.000
253	A	253	MET	0	0.028	0.033	26.138	-0.383	-0.383	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.026	-0.050	28.800	0.453	0.453	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.046	-0.003	28.052	-0.420	-0.420	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.854	0.953	27.469	9.878	9.878	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.908	0.982	23.781	11.572	11.572	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.704	-0.861	20.948	-15.170	-15.170	0.000	0.000	0.000	0.000
259	A	259	CYS	0	-0.112	-0.008	23.444	-0.132	-0.132	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.015	0.017	21.193	0.319	0.319	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.049	0.046	25.143	0.240	0.240	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.006	-0.029	27.779	-0.114	-0.114	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.045	-0.035	30.044	0.087	0.087	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.089	0.036	32.268	-0.137	-0.137	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.073	-0.059	32.156	-0.430	-0.430	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.031	0.019	31.225	0.173	0.173	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.001	0.011	34.699	-0.248	-0.248	0.000	0.000	0.000	0.000
268	A	268	CYS	0	-0.046	-0.015	34.487	0.151	0.151	0.000	0.000	0.000	0.000
269	A	269	MET	0	0.000	0.013	37.064	-0.043	-0.043	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.085	0.026	37.050	0.099	0.099	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.837	-0.912	40.769	-6.924	-6.924	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.765	-0.869	44.014	-7.048	-7.048	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.864	-0.922	47.134	-6.335	-6.335	0.000	0.000	0.000	0.000
274	A	274	MET	0	-0.017	-0.009	40.769	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	PHE	0	0.023	-0.008	43.633	-0.043	-0.043	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.083	-0.052	45.273	0.045	0.045	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.051	0.030	47.971	0.073	0.073	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.005	-0.007	43.579	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.879	0.933	45.685	6.552	6.552	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.933	-0.953	47.572	-5.975	-5.975	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.019	-0.012	45.435	0.011	0.011	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.010	-0.013	43.230	-0.063	-0.063	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.009	0.005	45.766	-0.043	-0.043	0.000	0.000	0.000	0.000
284	A	284	VAL	0	-0.018	-0.007	48.827	0.046	0.046	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.098	-0.050	44.464	0.024	0.024	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.860	-0.899	40.316	-8.151	-8.151	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.046	0.018	44.098	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	288	MET	0	0.005	0.012	46.552	0.011	0.011	0.000	0.000	0.000	0.000
289	A	289	PRO	0	0.011	-0.006	44.748	-0.168	-0.168	0.000	0.000	0.000	0.000
290	A	290	SER	0	-0.041	-0.031	43.836	-0.143	-0.143	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.013	-0.011	42.448	-0.082	-0.082	0.000	0.000	0.000	0.000
292	A	292	GLY	0	-0.005	0.014	41.410	-0.182	-0.182	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.012	0.002	40.790	-0.182	-0.182	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.110	-0.050	35.674	-0.180	-0.180	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.018	0.014	39.544	0.184	0.184	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.046	0.014	39.492	-0.195	-0.195	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.944	0.957	38.189	7.725	7.725	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.897	-0.954	35.421	-8.962	-8.962	0.000	0.000	0.000	0.000
299	A	299	MET	0	-0.056	-0.012	34.659	-0.325	-0.325	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.799	-0.852	35.256	-8.701	-8.701	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.011	0.002	32.025	-0.299	-0.299	0.000	0.000	0.000	0.000
302	A	302	MET	0	-0.032	-0.009	30.617	-0.545	-0.545	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.001	0.006	30.573	-0.315	-0.315	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.025	-0.013	29.275	-0.255	-0.255	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.037	0.013	27.045	-0.365	-0.365	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.009	-0.022	25.850	-0.564	-0.564	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.801	0.863	26.247	9.697	9.697	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.784	-0.851	24.085	-12.351	-12.351	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.016	-0.006	21.798	-0.679	-0.679	0.000	0.000	0.000	0.000
310	A	310	MET	0	-0.038	-0.015	20.990	-0.599	-0.599	0.000	0.000	0.000	0.000
311	A	311	GLN	0	-0.072	-0.031	18.927	0.216	0.216	0.000	0.000	0.000	0.000
312	A	312	TYR	0	0.003	-0.018	10.949	0.135	0.135	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.796	-0.908	14.161	-18.502	-18.502	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.001	0.006	14.325	-1.240	-1.240	0.000	0.000	0.000	0.000
315	A	315	ILE	0	0.003	0.004	15.376	-0.820	-0.820	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.791	-0.870	9.654	-30.311	-30.311	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.058	-0.029	10.699	-1.714	-1.714	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.766	0.888	11.537	17.207	17.207	0.000	0.000	0.000	0.000
319	A	319	VAL	0	0.015	-0.001	10.273	-0.196	-0.196	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.822	0.890	6.059	35.569	35.569	0.000	0.000	0.000	0.000
321	A	321	GLN	0	-0.030	-0.013	7.585	-2.290	-2.290	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.018	-0.013	10.269	0.073	0.073	0.000	0.000	0.000	0.000
323	A	323	ARG	1	0.803	0.865	5.824	37.802	37.802	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.016	-0.023	6.075	-1.881	-1.881	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.017	-0.001	7.212	0.906	0.906	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.013	-0.005	10.212	1.256	1.256	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.856	0.912	7.675	26.869	26.869	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.044	-0.019	9.869	2.258	2.258	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.763	0.847	8.000	32.828	32.828	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.973	-0.978	7.547	-34.396	-34.396	0.000	0.000	0.000	0.000
332	A	332	ALA	0	-0.030	-0.013	10.669	1.731	1.731	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.008	-0.003	13.909	1.688	1.688	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.031	-0.021	15.513	1.587	1.587	0.000	0.000	0.000	0.000
335	A	335	PRO	0	-0.064	-0.012	16.267	-0.847	-0.847	0.000	0.000	0.000	0.000
336	A	336	ILE	0	-0.001	-0.009	12.583	0.678	0.678	0.000	0.000	0.000	0.000
337	A	337	VAL	0	-0.051	-0.025	17.197	0.412	0.412	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.801	-0.850	12.656	-26.358	-26.358	0.000	0.000	0.000	0.000
339	A	339	PRO	0	-0.012	0.002	12.307	1.233	1.233	0.000	0.000	0.000	0.000
340	A	340	THR	0	-0.015	-0.020	10.498	0.441	0.441	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.024	0.032	12.366	-0.881	-0.881	0.000	0.000	0.000	0.000
342	A	342	GLY	0	-0.032	-0.016	13.418	-1.335	-1.335	0.000	0.000	0.000	0.000
343	A	343	HIS	0	-0.014	-0.014	15.188	-0.889	-0.889	0.000	0.000	0.000	0.000
344	A	344	ALA	0	-0.029	-0.029	16.227	0.644	0.644	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.031	0.043	12.960	-0.794	-0.794	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.010	-0.014	15.751	1.398	1.398	0.000	0.000	0.000	0.000
347	A	347	LEU	0	0.045	0.027	17.451	-0.629	-0.629	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.814	-0.915	19.743	-12.751	-12.751	0.000	0.000	0.000	0.000
349	A	349	ALA	0	0.029	-0.005	22.177	0.013	0.013	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.816	0.892	24.980	11.128	11.128	0.000	0.000	0.000	0.000
351	A	351	ARG	1	0.890	0.929	19.041	15.484	15.484	0.000	0.000	0.000	0.000
352	A	352	PHE	0	0.004	0.008	20.199	-0.114	-0.114	0.000	0.000	0.000	0.000
353	A	353	CYS	0	-0.052	-0.025	24.151	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.029	0.019	26.776	0.377	0.377	0.000	0.000	0.000	0.000
355	A	355	HIS	0	-0.024	-0.011	29.490	0.185	0.185	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.057	-0.010	31.294	0.366	0.366	0.000	0.000	0.000	0.000
357	A	357	THR	0	-0.003	-0.011	32.759	-0.120	-0.120	0.000	0.000	0.000	0.000
358	A	358	GLN	0	0.003	-0.030	31.448	0.100	0.100	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.846	-0.934	33.929	-8.424	-8.424	0.000	0.000	0.000	0.000
360	A	360	GLN	0	0.035	0.048	35.456	0.079	0.079	0.000	0.000	0.000	0.000
361	A	361	PHE	0	-0.018	-0.006	33.321	-0.120	-0.120	0.000	0.000	0.000	0.000
362	A	362	PRO	0	0.066	0.037	28.990	-0.143	-0.143	0.000	0.000	0.000	0.000
363	A	363	ALA	0	-0.014	-0.009	27.233	-0.348	-0.348	0.000	0.000	0.000	0.000
364	A	364	GLN	0	-0.018	-0.014	27.914	-0.197	-0.197	0.000	0.000	0.000	0.000
365	A	365	SER	0	0.034	-0.001	30.336	-0.092	-0.092	0.000	0.000	0.000	0.000
366	A	366	LEU	0	0.009	0.019	22.982	-0.089	-0.089	0.000	0.000	0.000	0.000
367	A	367	ALA	0	-0.020	-0.017	25.695	-0.304	-0.304	0.000	0.000	0.000	0.000
368	A	368	ALA	0	0.009	-0.001	26.734	-0.075	-0.075	0.000	0.000	0.000	0.000
369	A	369	SER	0	0.002	-0.017	27.194	0.142	0.142	0.000	0.000	0.000	0.000
370	A	370	ILE	0	0.011	0.006	21.749	-0.129	-0.129	0.000	0.000	0.000	0.000
371	A	371	TYR	0	-0.025	-0.003	24.943	-0.058	-0.058	0.000	0.000	0.000	0.000
372	A	372	MET	0	-0.009	0.003	27.057	0.198	0.198	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.821	-0.889	25.073	-11.185	-11.185	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.036	-0.040	21.496	-0.154	-0.154	0.000	0.000	0.000	0.000
375	A	375	GLY	0	-0.008	0.001	24.395	-0.109	-0.109	0.000	0.000	0.000	0.000
376	A	376	VAL	0	-0.005	-0.008	20.620	0.158	0.158	0.000	0.000	0.000	0.000
377	A	377	ARG	1	0.786	0.872	23.898	11.083	11.083	0.000	0.000	0.000	0.000
378	A	378	SER	0	0.034	0.023	22.505	-0.286	-0.286	0.000	0.000	0.000	0.000
379	A	379	MET	0	-0.018	0.000	24.147	0.777	0.777	0.000	0.000	0.000	0.000
380	A	380	GLU	-1	-0.738	-0.828	25.219	-10.887	-10.887	0.000	0.000	0.000	0.000
381	A	381	ARG	1	0.826	0.889	25.504	11.167	11.167	0.000	0.000	0.000	0.000
382	A	382	GLY	0	0.096	0.054	27.262	-0.397	-0.397	0.000	0.000	0.000	0.000
383	A	383	ILE	0	-0.018	-0.009	29.818	0.253	0.253	0.000	0.000	0.000	0.000
384	A	384	VAL	0	-0.003	0.034	32.896	0.346	0.346	0.000	0.000	0.000	0.000
385	A	385	SER	0	-0.057	-0.074	30.976	0.300	0.300	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.029	-0.001	32.871	0.131	0.131	0.000	0.000	0.000	0.000
387	A	387	GLY	0	-0.024	0.012	34.366	0.238	0.238	0.000	0.000	0.000	0.000
388	A	388	ARG	1	0.794	0.854	37.876	7.350	7.350	0.000	0.000	0.000	0.000
389	A	389	SER	0	0.026	0.026	41.037	0.113	0.113	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.930	0.948	43.328	6.945	6.945	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.946	-0.961	46.027	-6.819	-6.819	0.000	0.000	0.000	0.000
392	A	392	THR	0	0.000	-0.022	45.284	0.170	0.170	0.000	0.000	0.000	0.000
393	A	393	GLY	0	0.032	0.035	46.572	0.054	0.054	0.000	0.000	0.000	0.000
394	A	394	GLU	-1	-0.897	-0.927	43.607	-7.124	-7.124	0.000	0.000	0.000	0.000
395	A	395	ASN	0	0.011	0.005	38.447	-0.065	-0.065	0.000	0.000	0.000	0.000
396	A	396	HIS	0	-0.002	-0.015	36.799	0.198	0.198	0.000	0.000	0.000	0.000
397	A	397	ARG	1	0.863	0.928	35.164	8.154	8.154	0.000	0.000	0.000	0.000
398	A	398	PRO	0	-0.019	0.015	30.625	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	399	LYS	1	1.047	0.998	28.877	10.379	10.379	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.009	0.022	24.182	-0.161	-0.161	0.000	0.000	0.000	0.000
401	A	401	GLU	-1	-0.726	-0.862	26.477	-10.120	-10.120	0.000	0.000	0.000	0.000
402	A	402	THR	0	-0.033	-0.030	22.840	-0.453	-0.453	0.000	0.000	0.000	0.000
403	A	403	VAL	0	0.018	0.011	22.451	0.545	0.545	0.000	0.000	0.000	0.000
404	A	404	ARG	1	0.795	0.893	20.638	12.652	12.652	0.000	0.000	0.000	0.000
405	A	405	LEU	0	0.033	0.009	16.594	0.713	0.713	0.000	0.000	0.000	0.000
406	A	406	THR	0	-0.041	-0.033	17.677	-0.759	-0.759	0.000	0.000	0.000	0.000
407	A	407	ILE	0	0.037	0.021	14.730	0.603	0.603	0.000	0.000	0.000	0.000
408	A	408	PRO	0	-0.011	-0.004	18.059	-0.095	-0.095	0.000	0.000	0.000	0.000
409	A	409	ARG	1	0.751	0.876	18.631	14.084	14.084	0.000	0.000	0.000	0.000
410	A	410	ARG	1	0.823	0.875	18.281	14.388	14.388	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.012	0.017	19.567	0.333	0.333	0.000	0.000	0.000	0.000
412	A	412	TYR	0	-0.025	-0.010	17.317	0.483	0.483	0.000	0.000	0.000	0.000
413	A	413	THR	0	0.050	0.018	15.375	-0.702	-0.702	0.000	0.000	0.000	0.000
414	A	414	TYR	0	0.005	-0.025	8.245	-0.600	-0.600	0.000	0.000	0.000	0.000
415	A	415	ALA	0	0.054	0.033	12.622	-0.060	-0.060	0.000	0.000	0.000	0.000
416	A	416	HIS	0	-0.012	0.007	15.504	0.275	0.275	0.000	0.000	0.000	0.000
417	A	417	MET	0	-0.009	-0.008	12.191	0.702	0.702	0.000	0.000	0.000	0.000
418	A	418	ASP	-1	-0.778	-0.863	12.160	-25.413	-25.413	0.000	0.000	0.000	0.000
419	A	419	VAL	0	-0.010	0.004	14.523	0.699	0.699	0.000	0.000	0.000	0.000
420	A	420	VAL	0	-0.015	-0.009	16.205	0.754	0.754	0.000	0.000	0.000	0.000
421	A	421	ALA	0	0.010	0.006	13.481	0.454	0.454	0.000	0.000	0.000	0.000
422	A	422	ASP	-1	-0.806	-0.901	14.544	-20.337	-20.337	0.000	0.000	0.000	0.000
423	A	423	GLY	0	-0.017	-0.012	17.100	0.884	0.884	0.000	0.000	0.000	0.000
424	A	424	ILE	0	-0.019	-0.010	17.580	0.819	0.819	0.000	0.000	0.000	0.000
425	A	425	ILE	0	0.027	0.018	13.860	0.671	0.671	0.000	0.000	0.000	0.000
426	A	426	LYS	1	0.926	0.976	18.487	13.040	13.040	0.000	0.000	0.000	0.000
427	A	427	LEU	0	-0.027	-0.015	21.648	0.702	0.702	0.000	0.000	0.000	0.000
428	A	428	TYR	0	-0.007	0.000	19.190	0.882	0.882	0.000	0.000	0.000	0.000
429	A	429	GLN	0	-0.043	-0.038	18.620	0.911	0.911	0.000	0.000	0.000	0.000
430	A	430	HIS	1	0.804	0.906	23.201	12.818	12.818	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.953	0.988	24.838	12.509	12.509	0.000	0.000	0.000	0.000
432	A	432	GLU	-1	-0.884	-0.944	27.177	-11.261	-11.261	0.000	0.000	0.000	0.000
433	A	433	ASP	-1	-0.898	-0.944	30.227	-9.997	-9.997	0.000	0.000	0.000	0.000
434	A	434	ILE	0	-0.097	-0.043	26.301	0.172	0.172	0.000	0.000	0.000	0.000
435	A	435	ARG	1	0.885	0.933	30.940	8.476	8.476	0.000	0.000	0.000	0.000
436	A	436	GLY	0	0.040	0.029	33.469	-0.250	-0.250	0.000	0.000	0.000	0.000
437	A	437	LEU	0	-0.029	-0.013	33.479	0.119	0.119	0.000	0.000	0.000	0.000
438	A	438	THR	0	0.033	0.017	36.757	0.048	0.048	0.000	0.000	0.000	0.000
439	A	439	PHE	0	-0.028	-0.025	38.493	-0.099	-0.099	0.000	0.000	0.000	0.000
440	A	440	VAL	0	-0.013	-0.008	41.414	0.163	0.163	0.000	0.000	0.000	0.000
441	A	441	TYR	0	-0.035	-0.020	42.625	0.256	0.256	0.000	0.000	0.000	0.000
442	A	442	GLU	-1	-0.777	-0.859	41.462	-7.865	-7.865	0.000	0.000	0.000	0.000
443	A	443	PRO	0	-0.028	0.007	41.555	0.199	0.199	0.000	0.000	0.000	0.000
444	A	444	LYS	1	0.955	0.964	43.265	6.524	6.524	0.000	0.000	0.000	0.000
445	A	445	GLN	0	0.031	0.013	42.645	-0.102	-0.102	0.000	0.000	0.000	0.000
446	A	446	LEU	0	0.005	-0.007	37.122	-0.036	-0.036	0.000	0.000	0.000	0.000
447	A	447	ARG	1	0.797	0.891	37.010	8.207	8.207	0.000	0.000	0.000	0.000
448	A	448	PHE	0	0.067	0.020	33.149	-0.015	-0.015	0.000	0.000	0.000	0.000
449	A	449	PHE	0	-0.046	-0.012	34.566	-0.162	-0.162	0.000	0.000	0.000	0.000
450	A	450	THR	0	-0.005	-0.014	36.173	0.113	0.113	0.000	0.000	0.000	0.000
451	A	451	ALA	0	-0.029	-0.004	38.122	0.204	0.204	0.000	0.000	0.000	0.000
452	A	452	ARG	1	0.826	0.915	38.202	7.637	7.637	0.000	0.000	0.000	0.000
453	A	453	PHE	0	0.000	-0.018	35.705	0.130	0.130	0.000	0.000	0.000	0.000
454	A	454	ASP	-1	-0.846	-0.926	39.176	-7.775	-7.775	0.000	0.000	0.000	0.000
455	A	455	PHE	0	-0.074	-0.042	33.506	-0.115	-0.115	0.000	0.000	0.000	0.000
456	A	456	ILE	-1	-0.861	-0.903	38.419	-7.981	-7.981	0.000	0.000	0.000	0.000

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