FMO DATABASE

FMODB ID: J4K29

Calculation Name: 1E6V-B-Xray547

Preferred Name:

Target Type:

Ligand Name: factor 430 | coenzyme b | 1-thioethanesulfonic acid

Ligand 3-letter code: F43 | TP7 | COM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1E6V

Chain ID: B

ChEMBL ID:

UniProt ID: Q49605

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	436
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7533758.601408
FMO2-HF: Nuclear repulsion	7364446.97658
FMO2-HF: Total energy	-169311.624829
FMO2-MP2: Total energy	-169794.670793

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:ASP)

Summations of interaction energy for fragment #1(A:7:ASP)

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.
-93.197	-90.186	28.653	-15.124	-16.538	0.053

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.015

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	VAL	0	-0.015	0.001	3.866	3.118	5.275	-0.017	-1.018	-1.122	-0.003
18	A	24	PRO	0	-0.002	0.002	4.028	-3.101	-2.990	-0.001	-0.065	-0.044	0.000
19	A	25	ILE	0	0.026	-0.007	1.983	4.007	6.163	4.639	-2.372	-4.423	0.004
20	A	26	GLU	-1	-0.906	-0.974	1.990	-44.429	-43.379	5.691	-3.671	-3.070	-0.050
230	A	236	ARG	1	0.772	0.841	1.737	-63.364	-67.874	18.076	-7.081	-6.485	0.095
234	A	240	LEU	0	0.017	0.012	2.850	-3.824	-2.025	0.267	-0.913	-1.153	0.007
293	A	299	ASP	-1	-0.775	-0.877	5.044	22.044	22.166	-0.001	0.000	-0.120	0.000
296	A	302	LEU	0	0.033	0.026	4.947	-2.109	-1.983	-0.001	-0.004	-0.121	0.000
4	A	10	ASP	-1	-0.795	-0.876	6.180	-3.508	-3.508	0.000	0.000	0.000	0.000
5	A	11	LEU	0	-0.056	-0.044	9.216	0.667	0.667	0.000	0.000	0.000	0.000
6	A	12	TYR	0	-0.015	-0.006	12.240	0.175	0.175	0.000	0.000	0.000	0.000
7	A	13	ASP	-1	-0.750	-0.856	15.791	-0.750	-0.750	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.879	-0.959	19.134	-0.403	-0.403	0.000	0.000	0.000	0.000
9	A	15	ARG	1	0.788	0.882	21.714	0.590	0.590	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.002	0.011	19.386	0.080	0.080	0.000	0.000	0.000	0.000
11	A	17	ASN	0	-0.130	-0.077	19.612	0.055	0.055	0.000	0.000	0.000	0.000
12	A	18	CYS	0	0.001	0.010	15.306	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.052	-0.035	15.690	0.100	0.100	0.000	0.000	0.000	0.000
14	A	20	ALA	0	-0.033	-0.021	12.808	-0.122	-0.122	0.000	0.000	0.000	0.000
15	A	21	GLU	-1	-0.891	-0.938	12.370	-2.425	-2.425	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.908	-0.971	7.561	-5.541	-5.541	0.000	0.000	0.000	0.000
17	A	23	VAL	0	-0.016	0.004	7.720	-1.166	-1.166	0.000	0.000	0.000	0.000
21	A	27	VAL	0	-0.054	-0.013	5.714	2.616	2.616	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.013	-0.003	6.944	1.386	1.386	0.000	0.000	0.000	0.000
23	A	29	SER	0	0.013	0.009	9.640	1.070	1.070	0.000	0.000	0.000	0.000
24	A	30	PRO	0	0.011	0.000	11.267	-0.137	-0.137	0.000	0.000	0.000	0.000
25	A	31	MET	0	-0.066	-0.027	13.946	0.128	0.128	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.817	0.922	9.603	5.046	5.046	0.000	0.000	0.000	0.000
27	A	33	ASN	0	0.041	0.015	12.981	0.407	0.407	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.888	-0.951	14.509	-1.291	-1.291	0.000	0.000	0.000	0.000
29	A	35	ALA	0	0.016	0.012	17.700	0.249	0.249	0.000	0.000	0.000	0.000
30	A	36	ILE	0	-0.035	-0.016	14.410	0.231	0.231	0.000	0.000	0.000	0.000
31	A	37	GLN	0	-0.026	-0.012	17.042	0.098	0.098	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.003	0.006	20.303	0.144	0.144	0.000	0.000	0.000	0.000
33	A	39	ILE	0	0.027	0.018	20.338	0.127	0.127	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.028	-0.019	21.047	0.135	0.135	0.000	0.000	0.000	0.000
35	A	41	ASN	0	-0.048	-0.032	23.833	0.116	0.116	0.000	0.000	0.000	0.000
36	A	42	ASP	-1	-0.780	-0.895	26.314	-0.631	-0.631	0.000	0.000	0.000	0.000
37	A	43	ILE	0	-0.043	-0.025	24.605	0.079	0.079	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.881	0.954	26.919	0.464	0.464	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.791	0.881	29.918	0.609	0.609	0.000	0.000	0.000	0.000
40	A	46	THR	0	-0.021	0.006	31.039	0.008	0.008	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.068	-0.037	33.460	0.029	0.029	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.024	0.026	36.423	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	49	VAL	0	-0.012	-0.021	38.368	0.021	0.021	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.803	-0.905	42.141	-0.118	-0.118	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.028	0.020	44.705	0.011	0.011	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.765	-0.879	47.816	-0.098	-0.098	0.000	0.000	0.000	0.000
47	A	53	GLY	0	-0.017	-0.003	47.803	0.010	0.010	0.000	0.000	0.000	0.000
48	A	54	ILE	0	-0.032	-0.031	46.678	0.010	0.010	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.791	-0.883	50.228	-0.100	-0.100	0.000	0.000	0.000	0.000
50	A	56	ASN	0	-0.063	-0.031	51.914	0.011	0.011	0.000	0.000	0.000	0.000
51	A	57	ALA	0	-0.031	-0.015	51.513	0.009	0.009	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.008	-0.006	53.588	0.007	0.007	0.000	0.000	0.000	0.000
53	A	59	GLN	0	0.092	0.046	56.181	0.004	0.004	0.000	0.000	0.000	0.000
54	A	60	ASN	0	-0.102	-0.055	56.361	0.009	0.009	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.058	0.033	57.639	0.008	0.008	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.066	-0.025	53.763	0.006	0.006	0.000	0.000	0.000	0.000
57	A	63	VAL	0	0.036	0.030	52.403	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	64	GLY	0	-0.014	-0.018	50.133	0.008	0.008	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.065	0.022	49.382	0.009	0.009	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.902	0.931	45.945	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.017	0.013	50.463	0.008	0.008	0.000	0.000	0.000	0.000
62	A	68	MET	0	-0.091	-0.033	53.628	0.000	0.000	0.000	0.000	0.000	0.000
63	A	69	LYS	1	0.870	0.912	55.482	0.021	0.021	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.032	-0.001	57.072	0.006	0.006	0.000	0.000	0.000	0.000
65	A	71	PRO	0	-0.047	-0.032	60.405	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	72	GLY	0	-0.051	-0.021	63.822	0.001	0.001	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.786	0.870	60.750	0.046	0.046	0.000	0.000	0.000	0.000
68	A	74	GLU	-1	-0.795	-0.889	60.923	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	75	MET	0	-0.048	-0.017	58.874	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	76	ASP	-1	-0.915	-0.956	59.277	-0.070	-0.070	0.000	0.000	0.000	0.000
71	A	77	VAL	0	-0.036	-0.021	56.619	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.888	-0.932	56.947	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	79	ILE	0	-0.033	-0.028	50.758	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	80	VAL	0	-0.034	-0.025	50.309	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.909	-0.956	51.710	-0.139	-0.139	0.000	0.000	0.000	0.000
76	A	82	ASN	0	-0.093	-0.050	53.676	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	83	ALA	0	-0.003	0.010	48.024	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.904	-0.967	48.550	-0.228	-0.228	0.000	0.000	0.000	0.000
79	A	85	ALA	0	0.013	0.008	49.274	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	86	ILE	0	-0.016	-0.014	47.745	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	87	ALA	0	-0.001	0.001	45.063	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.869	-0.930	45.842	-0.264	-0.264	0.000	0.000	0.000	0.000
83	A	89	GLU	-1	-0.869	-0.936	47.595	-0.222	-0.222	0.000	0.000	0.000	0.000
84	A	90	ILE	0	-0.042	-0.016	43.080	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.815	-0.912	42.749	-0.348	-0.348	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.809	0.893	43.972	0.218	0.218	0.000	0.000	0.000	0.000
87	A	93	MET	0	-0.090	-0.022	45.829	0.005	0.005	0.000	0.000	0.000	0.000
88	A	94	ILE	0	-0.067	-0.038	39.309	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	95	ARG	1	0.823	0.934	39.187	0.381	0.381	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.088	-0.040	38.345	0.017	0.017	0.000	0.000	0.000	0.000
91	A	97	TYR	0	-0.088	-0.066	36.348	0.003	0.003	0.000	0.000	0.000	0.000
92	A	98	GLN	0	0.008	-0.009	40.448	0.003	0.003	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.950	-0.967	37.667	-0.483	-0.483	0.000	0.000	0.000	0.000
94	A	100	ASP	-1	-0.728	-0.835	35.525	-0.473	-0.473	0.000	0.000	0.000	0.000
95	A	101	ASP	-1	-0.746	-0.844	31.335	-0.588	-0.588	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.076	-0.055	34.518	0.013	0.013	0.000	0.000	0.000	0.000
97	A	103	ASN	0	-0.057	-0.042	35.724	0.010	0.010	0.000	0.000	0.000	0.000
98	A	104	VAL	0	-0.029	-0.021	38.023	0.013	0.013	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.823	-0.891	37.928	-0.368	-0.368	0.000	0.000	0.000	0.000
100	A	106	PRO	0	0.015	0.001	41.794	0.008	0.008	0.000	0.000	0.000	0.000
101	A	107	MET	0	-0.006	-0.002	37.100	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	108	TYR	0	-0.081	-0.063	38.597	0.021	0.021	0.000	0.000	0.000	0.000
103	A	109	ASP	-1	-0.944	-0.977	45.196	-0.155	-0.155	0.000	0.000	0.000	0.000
104	A	110	GLY	0	0.093	0.049	47.374	0.010	0.010	0.000	0.000	0.000	0.000
105	A	111	LYS	1	0.872	0.951	46.586	0.136	0.136	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.741	0.842	41.556	0.142	0.142	0.000	0.000	0.000	0.000
107	A	113	LEU	0	0.016	0.020	42.445	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	114	LEU	0	0.014	0.018	35.119	0.011	0.011	0.000	0.000	0.000	0.000
109	A	115	VAL	0	-0.015	-0.016	38.333	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	116	GLN	0	0.004	-0.007	31.984	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	117	LEU	0	-0.011	-0.007	34.935	0.002	0.002	0.000	0.000	0.000	0.000
112	A	118	PRO	0	0.018	0.037	34.161	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	119	SER	0	0.043	-0.037	29.912	0.014	0.014	0.000	0.000	0.000	0.000
114	A	120	GLU	-1	-0.924	-0.963	31.603	-0.592	-0.592	0.000	0.000	0.000	0.000
115	A	121	ARG	1	0.810	0.906	34.191	0.329	0.329	0.000	0.000	0.000	0.000
116	A	122	VAL	0	-0.002	0.010	28.940	0.032	0.032	0.000	0.000	0.000	0.000
117	A	123	LYS	1	0.836	0.911	29.483	0.659	0.659	0.000	0.000	0.000	0.000
118	A	124	VAL	0	-0.058	-0.014	30.978	0.006	0.006	0.000	0.000	0.000	0.000
119	A	125	MET	0	-0.068	-0.015	31.993	0.048	0.048	0.000	0.000	0.000	0.000
120	A	126	ALA	0	-0.038	-0.023	31.242	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.874	-0.952	31.019	-0.124	-0.124	0.000	0.000	0.000	0.000
122	A	128	PRO	0	0.025	0.000	29.153	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	129	TYR	0	0.067	0.035	31.199	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	130	SER	0	0.012	0.001	34.211	0.004	0.004	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.068	0.036	34.957	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	132	THR	0	0.018	0.007	36.096	0.009	0.009	0.000	0.000	0.000	0.000
127	A	133	LEU	0	-0.046	-0.014	38.530	0.010	0.010	0.000	0.000	0.000	0.000
128	A	134	GLN	0	-0.008	-0.009	36.863	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.081	0.048	39.245	0.002	0.002	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.052	0.022	41.235	0.007	0.007	0.000	0.000	0.000	0.000
131	A	137	MET	0	-0.064	-0.053	43.754	0.019	0.019	0.000	0.000	0.000	0.000
132	A	138	ALA	0	0.043	0.033	44.442	0.007	0.007	0.000	0.000	0.000	0.000
133	A	139	VAL	0	0.033	0.018	44.491	0.004	0.004	0.000	0.000	0.000	0.000
134	A	140	VAL	0	-0.055	-0.034	47.234	0.009	0.009	0.000	0.000	0.000	0.000
135	A	141	HIS	0	-0.005	-0.015	48.803	0.010	0.010	0.000	0.000	0.000	0.000
136	A	142	ALA	0	0.020	0.019	49.348	0.004	0.004	0.000	0.000	0.000	0.000
137	A	143	ILE	0	0.029	0.009	50.046	0.004	0.004	0.000	0.000	0.000	0.000
138	A	144	ILE	0	-0.094	-0.044	53.215	0.008	0.008	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.903	-0.962	55.163	-0.131	-0.131	0.000	0.000	0.000	0.000
140	A	146	VAL	0	-0.053	-0.008	53.115	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	147	CYS	0	-0.058	-0.029	55.953	0.001	0.001	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.964	-0.970	58.136	-0.104	-0.104	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.031	-0.006	56.932	0.008	0.008	0.000	0.000	0.000	0.000
144	A	150	ASP	-1	-0.834	-0.915	59.982	-0.077	-0.077	0.000	0.000	0.000	0.000
145	A	151	MET	0	0.006	-0.007	60.675	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	152	TRP	0	-0.107	-0.064	60.884	0.004	0.004	0.000	0.000	0.000	0.000
147	A	153	ASP	-1	-0.793	-0.883	60.610	-0.054	-0.054	0.000	0.000	0.000	0.000
148	A	154	ALA	0	0.053	0.039	56.510	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	ASN	0	-0.101	-0.070	55.267	0.001	0.001	0.000	0.000	0.000	0.000
150	A	156	MET	0	-0.007	0.011	54.608	0.004	0.004	0.000	0.000	0.000	0.000
151	A	157	VAL	0	0.092	0.056	51.855	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	LYS	1	0.865	0.949	47.418	0.092	0.092	0.000	0.000	0.000	0.000
153	A	159	ALA	0	-0.012	-0.013	49.690	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	ALA	0	0.031	0.020	50.373	0.006	0.006	0.000	0.000	0.000	0.000
155	A	161	VAL	0	0.006	0.024	45.725	0.000	0.000	0.000	0.000	0.000	0.000
156	A	162	PHE	0	0.010	-0.014	42.560	0.001	0.001	0.000	0.000	0.000	0.000
157	A	163	GLY	0	0.019	0.020	46.322	0.010	0.010	0.000	0.000	0.000	0.000
158	A	164	ARG	1	0.844	0.920	48.063	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	165	TYR	0	-0.009	0.043	42.590	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	PRO	0	-0.022	-0.024	46.773	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	167	GLN	0	-0.040	-0.018	47.833	0.007	0.007	0.000	0.000	0.000	0.000
162	A	168	THR	0	-0.079	-0.057	45.607	0.013	0.013	0.000	0.000	0.000	0.000
163	A	169	ILE	0	0.015	-0.005	40.841	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	170	ASP	-1	-0.754	-0.880	40.488	0.006	0.006	0.000	0.000	0.000	0.000
165	A	171	TYR	0	0.009	0.003	39.582	0.011	0.011	0.000	0.000	0.000	0.000
166	A	172	PHE	0	-0.052	-0.025	43.615	0.002	0.002	0.000	0.000	0.000	0.000
167	A	173	GLY	0	-0.003	-0.022	45.356	0.000	0.000	0.000	0.000	0.000	0.000
168	A	174	GLY	0	0.012	0.017	45.472	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	175	ASN	0	-0.077	-0.044	44.315	0.008	0.008	0.000	0.000	0.000	0.000
170	A	176	VAL	0	0.004	0.010	39.778	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	177	ALA	0	-0.020	-0.012	37.079	0.019	0.019	0.000	0.000	0.000	0.000
172	A	178	SER	0	0.011	-0.001	32.987	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	179	MET	0	0.015	0.007	27.412	0.036	0.036	0.000	0.000	0.000	0.000
174	A	180	LEU	0	0.003	0.015	27.848	0.040	0.040	0.000	0.000	0.000	0.000
175	A	181	ASP	-1	-0.793	-0.910	31.398	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	182	VAL	0	-0.002	-0.011	33.687	0.018	0.018	0.000	0.000	0.000	0.000
177	A	183	PRO	0	0.053	0.051	33.231	0.027	0.027	0.000	0.000	0.000	0.000
178	A	184	MET	0	-0.062	-0.035	34.044	0.025	0.025	0.000	0.000	0.000	0.000
179	A	185	LYS	1	0.759	0.867	35.043	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	186	GLN	0	-0.054	-0.018	29.527	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.842	-0.923	29.642	0.335	0.335	0.000	0.000	0.000	0.000
182	A	188	GLY	0	-0.021	-0.018	29.212	0.054	0.054	0.000	0.000	0.000	0.000
183	A	189	VAL	0	0.015	-0.005	26.804	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	190	GLY	0	0.074	0.039	24.577	0.053	0.053	0.000	0.000	0.000	0.000
185	A	191	TYR	0	-0.035	-0.018	24.343	0.035	0.035	0.000	0.000	0.000	0.000
186	A	192	ALA	0	0.026	0.020	26.706	0.001	0.001	0.000	0.000	0.000	0.000
187	A	193	LEU	0	0.039	0.010	21.878	0.005	0.005	0.000	0.000	0.000	0.000
188	A	194	ARG	1	0.822	0.909	21.955	-0.456	-0.456	0.000	0.000	0.000	0.000
189	A	195	ASN	0	-0.056	-0.031	25.327	0.071	0.071	0.000	0.000	0.000	0.000
190	A	196	ILE	0	0.023	0.021	25.380	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	197	MET	0	-0.079	-0.025	27.622	0.033	0.033	0.000	0.000	0.000	0.000
192	A	198	VAL	0	0.060	0.029	26.380	-0.040	-0.040	0.000	0.000	0.000	0.000
193	A	199	ASN	0	-0.016	-0.033	28.467	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	200	HIS	0	0.062	0.052	29.947	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	201	ILE	0	-0.019	0.007	24.248	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	202	VAL	0	-0.002	0.012	27.330	-0.045	-0.045	0.000	0.000	0.000	0.000
197	A	203	ALA	0	-0.026	-0.007	29.074	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	204	ALA	0	0.014	0.012	28.341	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	205	THR	0	-0.004	-0.024	24.557	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	206	ARG	1	0.742	0.847	27.753	0.264	0.264	0.000	0.000	0.000	0.000
201	A	207	LYS	1	0.815	0.889	30.180	0.031	0.031	0.000	0.000	0.000	0.000
202	A	208	ASN	0	0.036	0.032	25.104	0.052	0.052	0.000	0.000	0.000	0.000
203	A	209	THR	0	0.016	-0.008	24.043	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	210	MET	0	0.007	0.006	19.658	0.040	0.040	0.000	0.000	0.000	0.000
205	A	211	GLN	0	0.095	0.053	20.684	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	212	ALA	0	0.008	0.017	22.267	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	213	VAL	0	-0.054	-0.034	18.088	0.040	0.040	0.000	0.000	0.000	0.000
208	A	214	CYS	0	-0.003	0.020	16.741	0.020	0.020	0.000	0.000	0.000	0.000
209	A	215	LEU	0	0.049	0.023	18.533	0.001	0.001	0.000	0.000	0.000	0.000
210	A	216	ALA	0	-0.005	-0.010	20.795	0.011	0.011	0.000	0.000	0.000	0.000
211	A	217	ALA	0	0.004	-0.005	15.641	0.077	0.077	0.000	0.000	0.000	0.000
212	A	218	THR	0	-0.002	0.002	16.246	0.043	0.043	0.000	0.000	0.000	0.000
213	A	219	LEU	0	0.008	0.028	17.297	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	220	GLN	0	0.004	0.011	18.678	0.032	0.032	0.000	0.000	0.000	0.000
215	A	221	GLN	0	0.059	0.027	13.820	0.159	0.159	0.000	0.000	0.000	0.000
216	A	222	THR	0	0.019	-0.005	15.916	-0.072	-0.072	0.000	0.000	0.000	0.000
217	A	223	ALA	0	0.021	0.005	17.606	0.018	0.018	0.000	0.000	0.000	0.000
218	A	224	MET	0	-0.062	0.007	15.704	0.131	0.131	0.000	0.000	0.000	0.000
219	A	225	PHE	0	0.042	0.009	10.815	0.095	0.095	0.000	0.000	0.000	0.000
220	A	226	GLU	-1	-0.976	-0.982	16.971	-0.147	-0.147	0.000	0.000	0.000	0.000
221	A	227	MET	0	-0.102	-0.060	20.663	0.023	0.023	0.000	0.000	0.000	0.000
222	A	228	GLY	0	-0.026	0.001	18.493	0.056	0.056	0.000	0.000	0.000	0.000
223	A	229	ASP	-1	-0.851	-0.908	17.373	1.043	1.043	0.000	0.000	0.000	0.000
224	A	230	ALA	0	-0.041	-0.023	12.952	0.391	0.391	0.000	0.000	0.000	0.000
225	A	231	LEU	0	0.047	0.015	13.745	-0.379	-0.379	0.000	0.000	0.000	0.000
226	A	232	GLY	0	0.014	0.004	12.919	0.360	0.360	0.000	0.000	0.000	0.000
227	A	233	PRO	0	-0.072	-0.044	10.991	0.373	0.373	0.000	0.000	0.000	0.000
228	A	234	PHE	0	0.002	0.002	11.103	0.821	0.821	0.000	0.000	0.000	0.000
229	A	235	GLU	-1	-0.943	-0.960	8.999	-0.727	-0.727	0.000	0.000	0.000	0.000
231	A	237	LEU	0	-0.011	0.010	6.720	0.371	0.371	0.000	0.000	0.000	0.000
232	A	238	HIS	0	-0.061	-0.053	9.321	-0.351	-0.351	0.000	0.000	0.000	0.000
233	A	239	LEU	0	-0.023	-0.002	6.181	-0.171	-0.171	0.000	0.000	0.000	0.000
235	A	241	GLY	0	0.024	-0.008	6.457	-0.948	-0.948	0.000	0.000	0.000	0.000
236	A	242	TYR	0	-0.052	-0.031	10.032	-0.265	-0.265	0.000	0.000	0.000	0.000
237	A	243	ALA	0	0.046	0.033	7.472	-0.193	-0.193	0.000	0.000	0.000	0.000
238	A	244	TYR	0	-0.023	-0.058	6.089	0.366	0.366	0.000	0.000	0.000	0.000
239	A	245	GLN	0	-0.107	-0.064	10.934	-0.146	-0.146	0.000	0.000	0.000	0.000
240	A	246	GLY	0	-0.029	-0.023	13.403	-0.102	-0.102	0.000	0.000	0.000	0.000
241	A	247	LEU	0	0.004	-0.005	11.058	-0.125	-0.125	0.000	0.000	0.000	0.000
242	A	248	ASN	0	-0.022	-0.016	13.263	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	249	ALA	0	0.074	0.042	8.708	-0.114	-0.114	0.000	0.000	0.000	0.000
244	A	250	ASP	-1	-0.807	-0.880	8.258	0.456	0.456	0.000	0.000	0.000	0.000
245	A	251	ASN	0	0.004	0.008	11.250	0.237	0.237	0.000	0.000	0.000	0.000
246	A	252	MET	0	-0.055	-0.005	12.555	0.250	0.250	0.000	0.000	0.000	0.000
247	A	253	VAL	0	-0.004	-0.010	14.569	0.119	0.119	0.000	0.000	0.000	0.000
248	A	254	TYR	0	-0.038	-0.006	17.306	0.058	0.058	0.000	0.000	0.000	0.000
249	A	255	ASP	-1	-0.857	-0.941	17.796	0.039	0.039	0.000	0.000	0.000	0.000
250	A	256	ILE	0	-0.077	-0.021	16.901	0.043	0.043	0.000	0.000	0.000	0.000
251	A	257	VAL	0	0.044	0.013	20.541	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	258	LYS	1	0.917	0.971	22.704	0.053	0.053	0.000	0.000	0.000	0.000
253	A	259	LYS	1	0.759	0.876	20.513	-0.623	-0.623	0.000	0.000	0.000	0.000
254	A	260	HIS	0	0.012	0.004	22.964	-0.040	-0.040	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.004	0.008	26.376	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	262	LYS	1	0.856	0.922	28.221	-0.188	-0.188	0.000	0.000	0.000	0.000
257	A	263	GLU	-1	-0.946	-0.973	30.651	0.277	0.277	0.000	0.000	0.000	0.000
258	A	264	GLY	0	-0.006	0.015	28.163	0.028	0.028	0.000	0.000	0.000	0.000
259	A	265	THR	0	-0.037	-0.035	28.201	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	266	VAL	0	0.055	0.020	25.353	0.033	0.033	0.000	0.000	0.000	0.000
261	A	267	GLY	0	0.048	0.032	25.101	0.084	0.084	0.000	0.000	0.000	0.000
262	A	268	THR	0	-0.052	-0.036	25.649	0.053	0.053	0.000	0.000	0.000	0.000
263	A	269	VAL	0	-0.009	0.002	20.985	0.045	0.045	0.000	0.000	0.000	0.000
264	A	270	VAL	0	0.017	0.013	21.113	0.117	0.117	0.000	0.000	0.000	0.000
265	A	271	ARG	1	0.782	0.852	20.795	-1.131	-1.131	0.000	0.000	0.000	0.000
266	A	272	GLU	-1	-0.793	-0.874	19.207	0.884	0.884	0.000	0.000	0.000	0.000
267	A	273	VAL	0	0.008	0.009	15.614	0.075	0.075	0.000	0.000	0.000	0.000
268	A	274	VAL	0	-0.010	0.001	16.263	0.318	0.318	0.000	0.000	0.000	0.000
269	A	275	GLU	-1	-0.851	-0.919	17.516	1.419	1.419	0.000	0.000	0.000	0.000
270	A	276	ARG	1	0.912	0.950	14.415	-0.884	-0.884	0.000	0.000	0.000	0.000
271	A	277	ALA	0	0.039	0.017	12.742	0.225	0.225	0.000	0.000	0.000	0.000
272	A	278	LEU	0	-0.081	-0.037	13.443	0.376	0.376	0.000	0.000	0.000	0.000
273	A	279	GLU	-1	-0.983	-0.985	16.219	1.224	1.224	0.000	0.000	0.000	0.000
274	A	280	ASP	-1	-0.831	-0.891	10.723	2.090	2.090	0.000	0.000	0.000	0.000
275	A	281	GLY	0	-0.035	-0.011	10.896	0.672	0.672	0.000	0.000	0.000	0.000
276	A	282	VAL	0	0.000	0.012	8.543	0.641	0.641	0.000	0.000	0.000	0.000
277	A	283	ILE	0	-0.035	-0.025	10.563	0.333	0.333	0.000	0.000	0.000	0.000
278	A	284	GLU	-1	-0.802	-0.868	14.000	2.532	2.532	0.000	0.000	0.000	0.000
279	A	285	VAL	0	-0.022	-0.020	17.012	-0.048	-0.048	0.000	0.000	0.000	0.000
280	A	286	LYS	1	0.883	0.948	19.101	-2.187	-2.187	0.000	0.000	0.000	0.000
281	A	287	GLU	-1	-0.925	-0.979	21.167	1.345	1.345	0.000	0.000	0.000	0.000
282	A	288	GLU	-1	-0.924	-0.942	24.978	1.052	1.052	0.000	0.000	0.000	0.000
283	A	289	LEU	0	0.005	0.011	27.634	-0.075	-0.075	0.000	0.000	0.000	0.000
284	A	290	PRO	0	-0.049	-0.056	30.183	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	291	SER	0	-0.021	-0.003	32.536	-0.043	-0.043	0.000	0.000	0.000	0.000
286	A	292	PHE	0	0.008	0.013	25.368	-0.029	-0.029	0.000	0.000	0.000	0.000
287	A	293	LYS	1	0.874	0.931	23.767	-1.161	-1.161	0.000	0.000	0.000	0.000
288	A	294	VAL	0	0.043	0.035	22.046	0.025	0.025	0.000	0.000	0.000	0.000
289	A	295	TYR	0	0.044	0.018	18.106	-0.061	-0.061	0.000	0.000	0.000	0.000
290	A	296	LYS	1	0.753	0.866	15.791	-2.975	-2.975	0.000	0.000	0.000	0.000
291	A	297	ALA	0	0.042	0.023	11.671	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	298	ASN	0	-0.115	-0.072	10.842	-0.551	-0.551	0.000	0.000	0.000	0.000
294	A	300	MET	0	-0.030	-0.013	8.185	-0.954	-0.954	0.000	0.000	0.000	0.000
295	A	301	ASP	-1	-0.828	-0.919	5.891	9.994	9.994	0.000	0.000	0.000	0.000
297	A	303	TRP	0	0.033	0.013	6.972	-2.059	-2.059	0.000	0.000	0.000	0.000
298	A	304	ASN	0	0.015	0.001	10.563	-1.461	-1.461	0.000	0.000	0.000	0.000
299	A	305	ALA	0	-0.016	-0.002	8.591	-0.969	-0.969	0.000	0.000	0.000	0.000
300	A	306	TYR	0	-0.025	-0.057	8.749	-0.738	-0.738	0.000	0.000	0.000	0.000
301	A	307	ALA	0	-0.017	0.000	12.243	-0.653	-0.653	0.000	0.000	0.000	0.000
302	A	308	ALA	0	0.007	-0.007	13.477	-0.469	-0.469	0.000	0.000	0.000	0.000
303	A	309	ALA	0	0.053	0.021	13.427	-0.385	-0.385	0.000	0.000	0.000	0.000
304	A	310	GLY	0	0.031	0.005	15.303	-0.275	-0.275	0.000	0.000	0.000	0.000
305	A	311	LEU	0	-0.046	-0.011	18.125	-0.201	-0.201	0.000	0.000	0.000	0.000
306	A	312	VAL	0	0.004	-0.001	17.839	-0.146	-0.146	0.000	0.000	0.000	0.000
307	A	313	ALA	0	0.028	0.009	19.410	-0.125	-0.125	0.000	0.000	0.000	0.000
308	A	314	ALA	0	0.004	0.002	21.202	-0.088	-0.088	0.000	0.000	0.000	0.000
309	A	315	VAL	0	-0.028	-0.010	23.487	-0.069	-0.069	0.000	0.000	0.000	0.000
310	A	316	MET	0	-0.033	-0.017	21.880	-0.056	-0.056	0.000	0.000	0.000	0.000
311	A	317	VAL	0	-0.021	0.000	24.811	-0.058	-0.058	0.000	0.000	0.000	0.000
312	A	318	ASN	0	-0.033	-0.020	27.222	-0.068	-0.068	0.000	0.000	0.000	0.000
313	A	319	GLN	0	0.033	0.021	28.675	0.011	0.011	0.000	0.000	0.000	0.000
314	A	320	GLY	0	0.025	0.032	29.047	-0.043	-0.043	0.000	0.000	0.000	0.000
315	A	321	ALA	0	-0.019	-0.009	30.275	-0.043	-0.043	0.000	0.000	0.000	0.000
316	A	322	ALA	0	-0.037	-0.024	33.008	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	323	ARG	1	0.861	0.936	32.240	-0.115	-0.115	0.000	0.000	0.000	0.000
318	A	324	ALA	0	0.048	0.030	34.184	-0.024	-0.024	0.000	0.000	0.000	0.000
319	A	325	ALA	0	0.001	-0.003	31.624	0.034	0.034	0.000	0.000	0.000	0.000
320	A	326	GLN	0	-0.015	-0.028	31.708	0.024	0.024	0.000	0.000	0.000	0.000
321	A	327	GLY	0	0.004	0.008	32.786	0.021	0.021	0.000	0.000	0.000	0.000
322	A	328	VAL	0	0.031	0.017	26.743	0.045	0.045	0.000	0.000	0.000	0.000
323	A	329	SER	0	-0.040	-0.009	27.963	0.063	0.063	0.000	0.000	0.000	0.000
324	A	330	ALA	0	0.043	0.013	29.186	0.057	0.057	0.000	0.000	0.000	0.000
325	A	331	THR	0	-0.039	-0.040	25.380	0.048	0.048	0.000	0.000	0.000	0.000
326	A	332	ILE	0	0.014	-0.003	23.103	0.078	0.078	0.000	0.000	0.000	0.000
327	A	333	LEU	0	-0.028	0.005	24.559	0.107	0.107	0.000	0.000	0.000	0.000
328	A	334	TYR	0	0.005	-0.017	26.072	0.052	0.052	0.000	0.000	0.000	0.000
329	A	335	TYR	0	-0.012	-0.012	17.753	-0.039	-0.039	0.000	0.000	0.000	0.000
330	A	336	ASN	0	-0.019	-0.026	20.377	0.269	0.269	0.000	0.000	0.000	0.000
331	A	337	ASP	-1	-0.853	-0.914	22.793	1.013	1.013	0.000	0.000	0.000	0.000
332	A	338	LEU	0	-0.025	-0.019	25.370	0.028	0.028	0.000	0.000	0.000	0.000
333	A	339	LEU	0	0.000	0.005	17.495	0.040	0.040	0.000	0.000	0.000	0.000
334	A	340	GLU	-1	-0.831	-0.893	20.955	1.785	1.785	0.000	0.000	0.000	0.000
335	A	341	TYR	0	-0.052	-0.032	22.380	0.039	0.039	0.000	0.000	0.000	0.000
336	A	342	GLU	-1	-0.902	-0.914	22.813	1.062	1.062	0.000	0.000	0.000	0.000
337	A	343	THR	0	-0.048	-0.046	18.874	0.104	0.104	0.000	0.000	0.000	0.000
338	A	344	GLY	0	-0.032	-0.022	21.556	0.035	0.035	0.000	0.000	0.000	0.000
339	A	345	LEU	0	-0.065	-0.022	15.345	0.109	0.109	0.000	0.000	0.000	0.000
340	A	346	PRO	0	-0.027	-0.022	17.108	-0.126	-0.126	0.000	0.000	0.000	0.000
341	A	347	GLY	0	0.038	0.019	17.113	0.254	0.254	0.000	0.000	0.000	0.000
342	A	348	VAL	0	-0.016	-0.012	15.954	0.193	0.193	0.000	0.000	0.000	0.000
343	A	349	ASP	-1	-0.790	-0.877	15.882	1.353	1.353	0.000	0.000	0.000	0.000
344	A	350	PHE	0	-0.016	-0.006	12.635	-0.236	-0.236	0.000	0.000	0.000	0.000
345	A	351	GLY	0	0.093	0.065	18.348	-0.156	-0.156	0.000	0.000	0.000	0.000
346	A	352	ARG	1	0.829	0.901	17.326	-1.945	-1.945	0.000	0.000	0.000	0.000
347	A	353	ALA	0	0.014	0.022	19.968	-0.173	-0.173	0.000	0.000	0.000	0.000
348	A	354	GLU	-1	-0.863	-0.936	22.025	0.951	0.951	0.000	0.000	0.000	0.000
349	A	355	GLY	0	-0.007	-0.007	24.812	-0.108	-0.108	0.000	0.000	0.000	0.000
350	A	356	THR	0	-0.034	-0.038	24.485	-0.116	-0.116	0.000	0.000	0.000	0.000
351	A	357	ALA	0	0.010	0.016	26.157	-0.092	-0.092	0.000	0.000	0.000	0.000
352	A	358	VAL	0	0.015	0.030	27.959	-0.078	-0.078	0.000	0.000	0.000	0.000
353	A	359	GLY	0	0.004	0.005	30.487	-0.057	-0.057	0.000	0.000	0.000	0.000
354	A	360	PHE	0	0.032	0.003	28.123	-0.054	-0.054	0.000	0.000	0.000	0.000
355	A	361	SER	0	0.010	0.012	31.273	-0.049	-0.049	0.000	0.000	0.000	0.000
356	A	362	PHE	0	-0.026	-0.008	33.494	-0.045	-0.045	0.000	0.000	0.000	0.000
357	A	363	PHE	0	-0.040	-0.019	34.635	-0.035	-0.035	0.000	0.000	0.000	0.000
358	A	364	SER	0	0.047	-0.005	33.918	-0.023	-0.023	0.000	0.000	0.000	0.000
359	A	365	HIS	0	-0.083	-0.026	34.915	-0.036	-0.036	0.000	0.000	0.000	0.000
360	A	366	SER	0	-0.058	-0.046	39.070	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	367	ILE	0	0.000	-0.012	41.563	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	368	TYR	0	-0.036	-0.015	40.981	-0.014	-0.014	0.000	0.000	0.000	0.000
363	A	369	GLY	0	0.016	0.012	39.879	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	370	GLY	0	-0.018	-0.003	36.249	0.015	0.015	0.000	0.000	0.000	0.000
365	A	371	GLY	0	-0.011	-0.007	36.891	-0.029	-0.029	0.000	0.000	0.000	0.000
366	A	372	GLY	0	0.049	0.026	36.158	0.024	0.024	0.000	0.000	0.000	0.000
367	A	373	PRO	0	0.006	-0.027	30.692	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	374	GLY	0	0.058	0.027	30.835	0.009	0.009	0.000	0.000	0.000	0.000
369	A	375	ILE	0	-0.034	-0.013	32.019	-0.026	-0.026	0.000	0.000	0.000	0.000
370	A	376	PHE	0	-0.038	-0.012	29.453	0.003	0.003	0.000	0.000	0.000	0.000
371	A	377	HIS	0	0.056	0.025	27.009	-0.021	-0.021	0.000	0.000	0.000	0.000
372	A	378	GLY	0	0.063	0.040	24.639	0.058	0.058	0.000	0.000	0.000	0.000
373	A	379	ASN	0	-0.010	-0.009	25.437	0.065	0.065	0.000	0.000	0.000	0.000
374	A	380	HIS	0	0.037	0.032	28.665	0.008	0.008	0.000	0.000	0.000	0.000
375	A	381	ILE	0	0.015	0.009	29.833	0.055	0.055	0.000	0.000	0.000	0.000
376	A	382	VAL	0	-0.054	-0.019	31.059	0.045	0.045	0.000	0.000	0.000	0.000
377	A	383	THR	0	-0.013	-0.040	26.668	0.041	0.041	0.000	0.000	0.000	0.000
378	A	384	ARG	1	0.781	0.920	25.624	-0.389	-0.389	0.000	0.000	0.000	0.000
379	A	385	HIS	0	-0.047	-0.019	24.812	0.076	0.076	0.000	0.000	0.000	0.000
380	A	386	SER	0	-0.066	-0.045	20.160	0.080	0.080	0.000	0.000	0.000	0.000
381	A	387	LYS	1	0.826	0.873	17.763	-1.103	-1.103	0.000	0.000	0.000	0.000
382	A	388	GLY	0	0.042	0.004	16.972	0.134	0.134	0.000	0.000	0.000	0.000
383	A	389	PHE	0	0.010	0.009	12.764	-0.136	-0.136	0.000	0.000	0.000	0.000
384	A	390	ALA	0	0.036	0.018	17.910	-0.040	-0.040	0.000	0.000	0.000	0.000
385	A	391	ILE	0	-0.020	-0.010	21.510	-0.060	-0.060	0.000	0.000	0.000	0.000
386	A	392	PRO	0	0.036	0.025	17.963	-0.064	-0.064	0.000	0.000	0.000	0.000
387	A	393	PRO	0	0.051	0.019	19.716	-0.078	-0.078	0.000	0.000	0.000	0.000
388	A	394	VAL	0	-0.009	-0.004	22.616	-0.052	-0.052	0.000	0.000	0.000	0.000
389	A	395	ALA	0	0.010	0.008	23.353	-0.046	-0.046	0.000	0.000	0.000	0.000
390	A	396	ALA	0	0.034	0.017	23.037	-0.053	-0.053	0.000	0.000	0.000	0.000
391	A	397	ALA	0	-0.016	-0.016	25.055	-0.029	-0.029	0.000	0.000	0.000	0.000
392	A	398	MET	0	-0.071	-0.031	28.288	-0.013	-0.013	0.000	0.000	0.000	0.000
393	A	399	ALA	0	-0.002	0.012	27.340	-0.029	-0.029	0.000	0.000	0.000	0.000
394	A	400	LEU	0	-0.053	-0.014	26.783	-0.020	-0.020	0.000	0.000	0.000	0.000
395	A	401	ASP	-1	-0.781	-0.855	30.699	0.147	0.147	0.000	0.000	0.000	0.000
396	A	402	ALA	0	-0.033	-0.024	33.994	-0.028	-0.028	0.000	0.000	0.000	0.000
397	A	403	GLY	0	-0.027	-0.007	37.139	-0.015	-0.015	0.000	0.000	0.000	0.000
398	A	404	THR	0	-0.108	-0.082	36.945	0.011	0.011	0.000	0.000	0.000	0.000
399	A	405	GLN	0	-0.050	-0.026	35.273	0.014	0.014	0.000	0.000	0.000	0.000
400	A	406	MET	0	0.024	0.013	38.728	-0.021	-0.021	0.000	0.000	0.000	0.000
401	A	407	PHE	0	-0.029	-0.024	38.262	-0.014	-0.014	0.000	0.000	0.000	0.000
402	A	408	SER	0	0.066	0.045	36.276	0.011	0.011	0.000	0.000	0.000	0.000
403	A	409	PRO	0	0.040	0.021	32.788	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	410	GLU	-1	-0.796	-0.887	35.303	-0.033	-0.033	0.000	0.000	0.000	0.000
405	A	411	VAL	0	-0.058	-0.014	38.731	-0.008	-0.008	0.000	0.000	0.000	0.000
406	A	412	THR	0	-0.095	-0.069	36.392	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	413	SER	0	0.024	-0.024	33.728	-0.013	-0.013	0.000	0.000	0.000	0.000
408	A	414	LYS	1	0.941	0.993	36.068	0.070	0.070	0.000	0.000	0.000	0.000
409	A	415	LEU	0	0.003	0.004	38.139	-0.013	-0.013	0.000	0.000	0.000	0.000
410	A	416	ILE	0	-0.004	0.010	31.650	-0.022	-0.022	0.000	0.000	0.000	0.000
411	A	417	GLY	0	0.014	0.006	33.962	-0.027	-0.027	0.000	0.000	0.000	0.000
412	A	418	ASP	-1	-0.914	-0.948	34.974	-0.170	-0.170	0.000	0.000	0.000	0.000
413	A	419	VAL	0	0.010	0.000	36.340	-0.017	-0.017	0.000	0.000	0.000	0.000
414	A	420	PHE	0	-0.001	-0.014	30.580	-0.017	-0.017	0.000	0.000	0.000	0.000
415	A	421	GLY	0	-0.001	0.004	31.263	-0.036	-0.036	0.000	0.000	0.000	0.000
416	A	422	GLU	-1	-0.855	-0.901	32.344	-0.314	-0.314	0.000	0.000	0.000	0.000
417	A	423	ILE	0	-0.031	-0.001	29.189	-0.026	-0.026	0.000	0.000	0.000	0.000
418	A	424	ASP	-1	-0.776	-0.869	27.746	-0.573	-0.573	0.000	0.000	0.000	0.000
419	A	425	GLU	-1	-0.857	-0.931	24.371	-0.772	-0.772	0.000	0.000	0.000	0.000
420	A	426	PHE	0	-0.044	-0.038	24.196	0.002	0.002	0.000	0.000	0.000	0.000
421	A	427	ARG	1	0.710	0.834	26.054	0.548	0.548	0.000	0.000	0.000	0.000
422	A	428	GLU	-1	-0.924	-0.973	24.063	-0.530	-0.530	0.000	0.000	0.000	0.000
423	A	429	PRO	0	0.032	0.014	20.010	-0.105	-0.105	0.000	0.000	0.000	0.000
424	A	430	MET	0	0.012	-0.012	17.438	-0.132	-0.132	0.000	0.000	0.000	0.000
425	A	431	LYS	1	0.897	0.989	17.651	0.795	0.795	0.000	0.000	0.000	0.000
426	A	432	TYR	0	0.021	0.013	19.088	-0.188	-0.188	0.000	0.000	0.000	0.000
427	A	433	ILE	0	-0.005	-0.003	14.188	-0.169	-0.169	0.000	0.000	0.000	0.000
428	A	434	THR	0	-0.022	-0.027	13.801	-0.402	-0.402	0.000	0.000	0.000	0.000
429	A	435	GLU	-1	-0.895	-0.961	15.100	-1.754	-1.754	0.000	0.000	0.000	0.000
430	A	436	ALA	0	0.025	0.016	16.406	-0.211	-0.211	0.000	0.000	0.000	0.000
431	A	437	ALA	0	-0.023	-0.017	11.069	-0.324	-0.324	0.000	0.000	0.000	0.000
432	A	438	ALA	0	0.011	0.004	11.670	-0.826	-0.826	0.000	0.000	0.000	0.000
433	A	439	GLU	-1	-1.012	-1.004	13.863	-2.214	-2.214	0.000	0.000	0.000	0.000
434	A	440	GLU	-1	-0.808	-0.921	11.826	-2.939	-2.939	0.000	0.000	0.000	0.000
435	A	441	ALA	0	-0.090	-0.035	10.118	-0.658	-0.658	0.000	0.000	0.000	0.000
436	A	442	LYS	0	-0.069	-0.014	11.340	-0.226	-0.226	0.000	0.000	0.000	0.000

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