FMO DATABASE

FMODB ID: NL9KQ

Calculation Name: 1V54-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cardiolipin | heme-a | (7r,17e,20e)-4-hydroxy-n,n,n-trimethyl-9-oxo-7-[(palmitoyloxy)methyl]-3,5,8-trioxa-4-phosphahexacosa-17,20-dien-1-aminium 4-oxide | tristearoylglycerol | (1s)-2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(stearoyloxy)methyl]ethyl (5e,8e,11e,14e)-icosa-5,8,11,14-tetraenoate | (1r)-2-{[{[(2s)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl (11e)-octadec-11-enoate | decyl-beta-d-maltopyranoside | cholic acid | phosphothreonine | n-acetyl-serine | n-formylmethionine | dinuclear copper ion | copper (ii) ion | zinc ion | unknown atom or ion

Ligand 3-letter code: CDL | HEA | PSC | TGL | PEK | PGV | DMU | CHD | TPO | SAC | FME | CUA | CU | ZN | UNX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V54

Chain ID: A

ChEMBL ID:

UniProt ID: P00396

Base Structure: X-ray

Registration Date: 2025-10-05

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	514
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10676087.257523
FMO2-HF: Nuclear repulsion	10473362.75064
FMO2-HF: Total energy	-202724.506882
FMO2-MP2: Total energy	-203304.057159

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.
-21.798	-17.539	0.21	-1.559	-2.911	-0.007

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 : 0.890 / q_NPA : 0.929

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	ILE	0	0.081	0.044	3.871	2.912	4.609	-0.008	-0.640	-1.049	-0.001
4	A	4	ASN	0	-0.012	-0.018	2.897	0.303	2.416	0.219	-0.808	-1.525	-0.006
5	A	5	ARG	1	0.833	0.912	4.125	39.130	39.579	-0.001	-0.111	-0.337	0.000
6	A	6	TRP	0	0.016	0.004	5.742	5.319	5.319	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.016	0.011	7.914	3.021	3.021	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.067	-0.037	6.588	2.421	2.421	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.041	0.036	8.947	0.693	0.693	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.057	-0.047	9.529	2.327	2.327	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.042	0.022	10.804	1.296	1.296	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.002	-0.023	12.563	-0.553	-0.553	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.843	0.931	13.849	18.999	18.999	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.749	-0.843	9.358	-30.102	-30.102	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.010	-0.011	12.880	0.522	0.522	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.040	0.021	15.105	0.786	0.786	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.044	-0.042	14.011	1.094	1.094	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.038	-0.015	11.859	0.410	0.410	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.015	0.013	15.882	0.703	0.703	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.017	0.007	19.283	0.791	0.791	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.047	-0.015	14.770	0.590	0.590	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.011	0.000	19.039	0.520	0.520	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.058	0.029	20.775	0.623	0.623	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.011	-0.012	22.173	0.658	0.658	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.027	-0.011	21.928	0.486	0.486	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.037	0.012	23.960	0.515	0.515	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.037	0.019	26.581	0.513	0.513	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.067	-0.013	26.294	0.592	0.592	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.005	0.008	27.396	0.427	0.427	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.049	0.017	30.100	0.370	0.370	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.005	-0.025	31.739	0.433	0.433	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.005	0.008	32.851	0.345	0.345	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.010	0.000	33.407	0.285	0.285	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.041	-0.032	36.348	0.320	0.320	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.010	-0.016	36.060	0.250	0.250	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.007	0.007	37.378	0.217	0.217	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.017	0.002	40.113	0.213	0.213	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.839	0.895	42.325	7.117	7.117	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.023	0.013	42.898	0.170	0.170	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.753	-0.867	44.728	-6.667	-6.667	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.012	0.000	46.724	0.138	0.138	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.025	-0.011	48.171	0.099	0.099	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.085	-0.044	49.061	0.127	0.127	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.015	0.011	52.486	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.015	0.003	54.904	0.016	0.016	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.038	-0.028	50.464	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.118	-0.049	45.260	0.030	0.030	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.074	-0.047	42.722	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.011	-0.020	46.350	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.834	-0.911	48.675	-6.640	-6.640	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.787	-0.896	47.901	-6.569	-6.569	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.056	-0.014	43.496	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.002	-0.001	42.410	-0.231	-0.231	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.030	0.022	42.744	-0.230	-0.230	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.025	-0.053	43.079	-0.254	-0.254	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.012	0.034	38.446	-0.197	-0.197	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.016	0.000	38.501	-0.303	-0.303	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.016	-0.010	38.630	-0.215	-0.215	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.064	-0.045	37.724	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.007	0.003	34.531	-0.211	-0.211	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.031	-0.013	34.450	-0.398	-0.398	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.000	0.005	35.093	-0.206	-0.206	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.057	0.014	33.185	-0.168	-0.168	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.012	0.000	29.440	-0.347	-0.347	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.031	-0.017	30.429	-0.474	-0.474	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.015	0.004	31.875	-0.178	-0.178	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.030	-0.003	29.649	-0.255	-0.255	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.033	-0.015	26.523	-0.525	-0.525	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.017	0.010	26.083	-0.486	-0.486	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.037	0.005	27.463	-0.315	-0.315	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.003	0.014	28.520	-0.273	-0.273	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.010	-0.005	23.453	-0.371	-0.371	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.028	0.016	23.733	-0.537	-0.537	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.061	-0.019	25.187	-0.174	-0.174	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.006	0.001	26.257	-0.081	-0.081	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.022	0.005	22.604	-0.297	-0.297	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.029	0.008	21.054	-0.816	-0.816	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.013	-0.020	21.852	-0.383	-0.383	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.026	0.019	24.270	0.045	0.045	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.006	-0.001	19.025	0.078	0.078	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.005	0.000	16.163	-0.170	-0.170	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.031	-0.015	20.579	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.000	0.006	23.836	0.277	0.277	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.032	0.006	20.036	0.467	0.467	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.021	0.023	19.021	0.299	0.299	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.067	-0.030	22.939	0.525	0.525	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.043	-0.027	25.425	0.575	0.575	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.008	0.000	24.075	0.284	0.284	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.020	-0.001	22.282	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.019	-0.009	17.453	-0.283	-0.283	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.782	-0.882	15.130	-20.055	-20.055	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.052	-0.030	17.994	1.099	1.099	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.023	-0.005	19.195	-0.442	-0.442	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.039	-0.019	19.733	-0.158	-0.158	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.038	0.038	14.575	-0.239	-0.239	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.988	0.969	14.146	17.859	17.859	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.036	-0.009	15.419	-0.210	-0.210	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.005	-0.009	17.040	0.632	0.632	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.016	0.004	12.515	-0.171	-0.171	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.025	-0.008	15.779	-0.176	-0.176	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.018	-0.019	18.262	0.402	0.402	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.003	0.032	15.484	0.569	0.569	0.000	0.000	0.000	0.000
103	A	103	TRP	0	-0.004	-0.021	12.364	0.734	0.734	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.002	0.002	17.843	0.277	0.277	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.016	0.012	21.203	0.675	0.675	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.012	-0.005	18.278	0.526	0.526	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.005	-0.001	20.156	0.531	0.531	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.006	-0.004	23.227	0.575	0.575	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.042	0.022	24.790	0.520	0.520	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.000	0.000	23.243	0.385	0.385	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.012	-0.002	26.160	0.403	0.403	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.038	0.032	29.057	0.394	0.394	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.007	0.007	26.789	0.326	0.326	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.008	0.008	29.732	0.328	0.328	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.080	-0.059	31.487	0.396	0.396	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.048	-0.045	33.447	0.272	0.272	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.037	-0.014	31.476	0.149	0.149	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.034	-0.005	34.630	0.123	0.123	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.891	-0.951	37.288	-7.692	-7.692	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.026	-0.004	41.025	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.025	0.023	38.817	0.045	0.045	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.008	-0.015	38.210	0.169	0.169	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.015	0.014	40.103	-0.109	-0.109	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.045	-0.037	41.627	0.130	0.130	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.006	0.013	42.519	0.151	0.151	0.000	0.000	0.000	0.000
126	A	126	TRP	0	0.020	-0.010	37.395	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.023	-0.005	39.489	-0.118	-0.118	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.026	-0.010	38.834	0.054	0.054	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.053	0.040	42.297	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.001	0.041	45.640	0.035	0.035	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.053	-0.012	47.910	0.060	0.060	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.007	0.022	46.670	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.033	0.007	43.132	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.028	0.016	44.224	-0.146	-0.146	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.011	-0.021	45.437	0.066	0.066	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.003	0.005	46.420	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.042	-0.014	48.643	0.078	0.078	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.023	0.022	42.537	-0.181	-0.181	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.039	0.034	44.106	-0.131	-0.131	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.038	0.017	41.976	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.036	0.006	36.622	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.017	0.021	36.891	-0.164	-0.164	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.039	0.019	36.862	-0.219	-0.219	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.756	-0.838	37.007	-8.257	-8.257	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.035	-0.015	31.587	-0.275	-0.275	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.004	-0.013	32.586	-0.331	-0.331	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.019	-0.004	34.079	-0.182	-0.182	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.035	0.006	30.649	-0.203	-0.203	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.060	-0.037	29.288	-0.353	-0.353	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.050	0.032	29.529	-0.367	-0.367	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.015	-0.009	30.907	-0.294	-0.294	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.044	-0.016	24.774	-0.245	-0.245	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.034	0.018	26.427	-0.432	-0.432	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.050	0.029	28.004	-0.093	-0.093	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.008	-0.010	25.519	-0.080	-0.080	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.056	-0.044	22.922	-0.142	-0.142	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.032	0.008	24.854	-0.334	-0.334	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.005	0.004	27.322	0.093	0.093	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.008	-0.012	23.620	0.053	0.053	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.047	0.019	23.592	-0.269	-0.269	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.015	-0.009	24.579	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.033	0.012	26.279	0.153	0.153	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.013	0.000	20.162	0.134	0.134	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.019	0.020	23.167	0.063	0.063	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.012	0.006	26.263	0.190	0.190	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.019	-0.021	25.708	0.307	0.307	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.004	-0.023	23.159	-0.081	-0.081	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.023	-0.009	25.543	0.156	0.156	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.015	-0.005	28.705	0.366	0.366	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.041	-0.027	26.504	0.518	0.518	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.059	0.000	20.711	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.863	0.940	25.906	9.389	9.389	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.037	0.013	27.687	0.101	0.101	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.014	-0.004	29.416	0.260	0.260	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.000	0.009	32.454	0.245	0.245	0.000	0.000	0.000	0.000
176	A	176	MET	0	-0.065	-0.004	29.748	0.141	0.141	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.017	-0.015	33.827	-0.079	-0.079	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.072	0.023	32.080	-0.102	-0.102	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.012	-0.006	35.873	-0.100	-0.100	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.051	0.051	35.069	0.087	0.087	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.018	0.000	31.546	-0.275	-0.275	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.043	0.023	30.473	0.306	0.306	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.020	0.001	33.118	-0.096	-0.096	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.018	0.004	26.589	0.137	0.137	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.071	0.049	28.292	-0.107	-0.107	0.000	0.000	0.000	0.000
186	A	186	TRP	0	0.012	-0.007	30.488	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.040	-0.031	32.346	0.018	0.018	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.033	0.035	27.095	0.061	0.061	0.000	0.000	0.000	0.000
189	A	189	MET	0	0.011	0.010	30.590	-0.098	-0.098	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.013	-0.014	31.782	0.092	0.092	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.020	-0.010	31.406	0.162	0.162	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.011	0.003	29.559	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.007	-0.009	31.412	0.021	0.021	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.008	0.012	34.779	0.159	0.159	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.004	0.020	29.414	0.082	0.082	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.035	-0.020	31.453	0.018	0.018	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.019	-0.007	33.541	0.095	0.095	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.029	-0.021	36.285	0.142	0.142	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.006	0.006	31.252	0.098	0.098	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.011	-0.008	34.840	0.017	0.017	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.002	0.012	36.763	0.115	0.115	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.034	0.027	35.132	0.142	0.142	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.004	-0.004	34.752	0.056	0.056	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.002	0.021	36.575	0.040	0.040	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.054	0.024	39.954	0.117	0.117	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.007	-0.016	34.830	0.129	0.129	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.030	-0.030	37.419	-0.109	-0.109	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.020	0.000	39.299	0.126	0.126	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.021	0.023	41.232	0.132	0.132	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.016	0.001	36.568	0.060	0.060	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.004	-0.017	40.648	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.742	-0.831	43.157	-6.685	-6.685	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.669	0.800	40.962	7.830	7.830	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.088	-0.064	40.267	0.076	0.076	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.068	-0.040	41.470	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.047	-0.012	45.173	0.157	0.157	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.027	-0.025	46.461	0.066	0.066	0.000	0.000	0.000	0.000
218	A	218	THR	0	0.025	0.005	48.680	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.043	-0.021	45.525	0.115	0.115	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.048	-0.054	44.499	0.043	0.043	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.829	-0.908	50.188	-5.992	-5.992	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.013	-0.009	52.748	0.050	0.050	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.048	-0.012	56.091	0.115	0.115	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.010	-0.008	55.132	0.080	0.080	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.066	-0.032	55.630	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.007	0.016	52.835	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.855	-0.947	52.302	-5.921	-5.921	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.021	-0.023	50.452	-0.148	-0.148	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.012	-0.015	50.053	-0.162	-0.162	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.012	0.015	48.639	-0.100	-0.100	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.015	-0.017	41.911	-0.158	-0.158	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.008	0.002	45.733	-0.151	-0.151	0.000	0.000	0.000	0.000
233	A	233	HIS	0	0.060	0.031	46.778	-0.191	-0.191	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.024	-0.008	43.699	-0.129	-0.129	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.000	0.008	39.537	-0.201	-0.201	0.000	0.000	0.000	0.000
236	A	236	TRP	0	0.011	-0.022	41.997	-0.268	-0.268	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.022	-0.004	42.231	-0.061	-0.061	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.006	0.001	35.086	-0.121	-0.121	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.002	-0.014	39.553	-0.109	-0.109	0.000	0.000	0.000	0.000
240	A	240	HIS	1	0.786	0.876	40.815	7.301	7.301	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.011	-0.005	38.956	-0.070	-0.070	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.816	-0.919	34.135	-9.688	-9.688	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.017	-0.017	36.732	-0.176	-0.176	0.000	0.000	0.000	0.000
244	A	244	TYR	-1	-0.842	-0.910	38.608	-7.421	-7.421	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.025	-0.011	32.402	-0.195	-0.195	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.034	-0.011	32.780	-0.305	-0.305	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.030	-0.010	34.612	-0.053	-0.053	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.006	0.013	35.408	0.020	0.020	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.043	0.013	30.398	0.019	0.019	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.046	0.016	32.527	-0.117	-0.117	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.008	-0.016	34.203	0.093	0.093	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.035	0.032	33.583	0.167	0.167	0.000	0.000	0.000	0.000
253	A	253	MET	0	-0.029	-0.012	29.477	-0.075	-0.075	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.026	0.018	32.615	0.048	0.048	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.029	-0.025	36.101	0.270	0.270	0.000	0.000	0.000	0.000
256	A	256	HIS	0	0.015	0.023	31.162	0.223	0.223	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.023	-0.006	31.952	0.081	0.081	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.022	-0.001	34.881	0.114	0.114	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.014	-0.006	36.652	0.280	0.280	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.020	-0.018	31.733	0.156	0.156	0.000	0.000	0.000	0.000
261	A	261	TYR	0	0.010	0.000	31.829	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.009	-0.003	37.732	0.254	0.254	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.025	-0.006	39.107	0.208	0.208	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.805	0.893	39.791	7.196	7.196	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.887	0.941	38.061	7.109	7.109	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.849	-0.926	37.873	-7.532	-7.532	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.014	0.012	37.816	0.124	0.124	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.005	-0.010	40.527	0.113	0.113	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.042	0.016	43.754	-0.063	-0.063	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.026	-0.025	36.351	0.106	0.106	0.000	0.000	0.000	0.000
271	A	271	MET	0	0.066	0.021	41.790	-0.151	-0.151	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.030	0.021	43.726	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	MET	0	0.034	0.047	40.640	-0.028	-0.028	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.040	0.022	38.442	-0.137	-0.137	0.000	0.000	0.000	0.000
275	A	275	TRP	0	0.011	0.007	40.756	-0.081	-0.081	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.015	0.013	43.620	0.024	0.024	0.000	0.000	0.000	0.000
277	A	277	MET	0	-0.051	-0.018	36.701	-0.058	-0.058	0.000	0.000	0.000	0.000
278	A	278	MET	0	0.002	0.005	39.639	-0.102	-0.102	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.034	-0.018	41.454	0.088	0.088	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.018	-0.007	41.728	0.075	0.075	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.016	0.001	40.388	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.019	-0.014	41.165	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.009	-0.009	44.038	0.061	0.061	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.033	0.008	43.254	0.090	0.090	0.000	0.000	0.000	0.000
285	A	285	PHE	0	-0.006	-0.009	38.738	-0.072	-0.072	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.044	-0.011	44.533	0.077	0.077	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.003	0.008	46.803	0.174	0.174	0.000	0.000	0.000	0.000
288	A	288	TRP	0	0.004	-0.014	46.184	0.050	0.050	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.050	0.017	47.542	-0.034	-0.034	0.000	0.000	0.000	0.000
290	A	290	HIS	0	0.000	-0.013	47.661	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	291	HIS	0	-0.039	0.001	45.465	-0.053	-0.053	0.000	0.000	0.000	0.000
292	A	292	MET	0	-0.012	0.000	49.352	-0.078	-0.078	0.000	0.000	0.000	0.000
293	A	293	PHE	0	-0.002	0.006	52.235	0.135	0.135	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.012	-0.009	54.880	0.113	0.113	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.054	-0.016	53.101	0.087	0.087	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.012	0.014	56.525	0.029	0.029	0.000	0.000	0.000	0.000
297	A	297	MET	0	-0.031	-0.005	54.362	0.019	0.019	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.844	-0.916	59.173	-5.196	-5.196	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.025	-0.025	60.775	-0.083	-0.083	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.859	-0.927	61.814	-5.103	-5.103	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.006	0.000	56.571	-0.073	-0.073	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.893	0.945	57.259	5.258	5.258	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.027	0.032	57.916	-0.068	-0.068	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.034	-0.022	51.790	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	PHE	0	0.018	0.009	50.609	-0.060	-0.060	0.000	0.000	0.000	0.000
306	A	306	THR	0	-0.017	0.009	53.615	-0.098	-0.098	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.040	-0.035	55.131	-0.039	-0.039	0.000	0.000	0.000	0.000
308	A	308	ALA	0	-0.017	-0.015	52.064	-0.045	-0.045	0.000	0.000	0.000	0.000
309	A	309	THR	0	0.021	-0.004	49.567	-0.168	-0.168	0.000	0.000	0.000	0.000
310	A	310	MET	0	-0.020	-0.008	50.878	-0.060	-0.060	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.029	0.000	51.270	-0.019	-0.019	0.000	0.000	0.000	0.000
312	A	312	ILE	0	0.046	0.024	46.096	-0.035	-0.035	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.024	0.018	48.157	-0.132	-0.132	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.008	0.008	50.192	-0.030	-0.030	0.000	0.000	0.000	0.000
315	A	315	PRO	0	-0.029	-0.006	45.799	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.006	-0.020	44.704	-0.179	-0.179	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.035	0.015	46.395	-0.077	-0.077	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.014	-0.001	46.778	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.811	0.896	39.672	7.867	7.867	0.000	0.000	0.000	0.000
320	A	320	VAL	0	0.017	0.016	44.467	-0.086	-0.086	0.000	0.000	0.000	0.000
321	A	321	PHE	0	0.017	-0.009	46.099	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.010	-0.009	44.713	0.068	0.068	0.000	0.000	0.000	0.000
323	A	323	TRP	0	-0.016	-0.009	39.367	-0.040	-0.040	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.019	0.008	43.723	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.002	0.001	46.959	0.061	0.061	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.067	-0.039	40.735	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	327	LEU	0	0.000	0.015	42.725	-0.049	-0.049	0.000	0.000	0.000	0.000
328	A	328	HIS	0	0.005	0.006	45.138	0.012	0.012	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.003	0.002	47.770	-0.056	-0.056	0.000	0.000	0.000	0.000
330	A	330	GLY	0	-0.020	-0.003	44.708	-0.063	-0.063	0.000	0.000	0.000	0.000
331	A	331	ASN	0	-0.037	-0.017	42.353	0.190	0.190	0.000	0.000	0.000	0.000
332	A	332	ILE	0	-0.023	-0.008	42.011	-0.210	-0.210	0.000	0.000	0.000	0.000
333	A	333	LYS	1	0.982	0.999	36.191	8.496	8.496	0.000	0.000	0.000	0.000
334	A	334	TRP	0	0.043	0.014	38.752	-0.248	-0.248	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.024	-0.023	34.400	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	336	PRO	0	0.025	0.000	32.725	0.171	0.171	0.000	0.000	0.000	0.000
337	A	337	ALA	0	0.010	0.012	32.189	0.076	0.076	0.000	0.000	0.000	0.000
338	A	338	MET	0	-0.001	0.013	34.078	0.023	0.023	0.000	0.000	0.000	0.000
339	A	339	MET	0	-0.030	-0.007	37.724	0.161	0.161	0.000	0.000	0.000	0.000
340	A	340	TRP	0	0.036	0.024	33.063	0.205	0.205	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.034	0.010	36.867	0.097	0.097	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.008	-0.010	38.339	0.172	0.172	0.000	0.000	0.000	0.000
343	A	343	GLY	0	-0.008	-0.004	40.757	0.176	0.176	0.000	0.000	0.000	0.000
344	A	344	PHE	0	-0.014	-0.003	37.722	0.121	0.121	0.000	0.000	0.000	0.000
345	A	345	ILE	0	0.004	-0.001	40.362	0.127	0.127	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.018	0.012	43.310	0.152	0.152	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.001	-0.002	41.698	0.115	0.115	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.051	0.017	41.208	0.041	0.041	0.000	0.000	0.000	0.000
349	A	349	THR	0	-0.016	-0.019	43.322	0.096	0.096	0.000	0.000	0.000	0.000
350	A	350	VAL	0	-0.024	-0.003	46.889	0.134	0.134	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.056	0.025	45.235	0.100	0.100	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.007	0.004	46.321	0.033	0.033	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.031	-0.023	47.521	0.113	0.113	0.000	0.000	0.000	0.000
354	A	354	THR	0	-0.001	-0.009	48.994	0.076	0.076	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.049	0.024	48.766	0.060	0.060	0.000	0.000	0.000	0.000
356	A	356	ILE	0	-0.027	-0.019	49.672	0.077	0.077	0.000	0.000	0.000	0.000
357	A	357	VAL	0	-0.044	-0.013	52.681	0.133	0.133	0.000	0.000	0.000	0.000
358	A	358	LEU	0	0.017	0.001	49.876	0.091	0.091	0.000	0.000	0.000	0.000
359	A	359	ALA	0	0.002	0.010	52.346	0.028	0.028	0.000	0.000	0.000	0.000
360	A	360	ASN	0	-0.054	-0.027	53.674	0.153	0.153	0.000	0.000	0.000	0.000
361	A	361	SER	0	0.014	0.004	57.146	0.075	0.075	0.000	0.000	0.000	0.000
362	A	362	SER	0	-0.032	-0.022	58.014	0.068	0.068	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.016	-0.012	58.592	0.057	0.057	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.837	-0.931	53.922	-6.098	-6.098	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.039	-0.018	56.670	-0.046	-0.046	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.028	-0.014	59.271	0.020	0.020	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.030	0.000	54.507	-0.040	-0.040	0.000	0.000	0.000	0.000
368	A	368	HIS	0	0.074	0.042	50.537	-0.142	-0.142	0.000	0.000	0.000	0.000
369	A	369	ASP	-1	-0.923	-0.974	50.237	-6.495	-6.495	0.000	0.000	0.000	0.000
370	A	370	THR	0	0.010	0.018	52.040	-0.021	-0.021	0.000	0.000	0.000	0.000
371	A	371	TYR	0	-0.009	-0.033	46.892	-0.216	-0.216	0.000	0.000	0.000	0.000
372	A	372	TYR	0	0.029	0.022	49.809	-0.105	-0.105	0.000	0.000	0.000	0.000
373	A	373	VAL	0	-0.006	0.001	47.221	-0.119	-0.119	0.000	0.000	0.000	0.000
374	A	374	VAL	0	-0.020	-0.003	44.690	-0.178	-0.178	0.000	0.000	0.000	0.000
375	A	375	ALA	0	0.033	0.026	45.161	-0.186	-0.186	0.000	0.000	0.000	0.000
376	A	376	HIS	0	-0.008	-0.002	45.829	-0.196	-0.196	0.000	0.000	0.000	0.000
377	A	377	PHE	0	0.011	0.001	41.321	-0.124	-0.124	0.000	0.000	0.000	0.000
378	A	378	HIS	0	-0.033	-0.028	40.003	-0.437	-0.437	0.000	0.000	0.000	0.000
379	A	379	TYR	0	0.008	-0.009	41.242	-0.113	-0.113	0.000	0.000	0.000	0.000
380	A	380	VAL	0	-0.007	0.002	41.463	-0.126	-0.126	0.000	0.000	0.000	0.000
381	A	381	LEU	0	0.002	0.009	36.598	-0.233	-0.233	0.000	0.000	0.000	0.000
382	A	382	SER	0	-0.001	-0.014	36.967	-0.236	-0.236	0.000	0.000	0.000	0.000
383	A	383	MET	0	-0.062	0.006	38.079	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	384	GLY	0	0.038	0.012	37.989	-0.155	-0.155	0.000	0.000	0.000	0.000
385	A	385	ALA	0	0.030	0.002	34.268	-0.183	-0.183	0.000	0.000	0.000	0.000
386	A	386	VAL	0	0.022	0.016	33.097	-0.340	-0.340	0.000	0.000	0.000	0.000
387	A	387	PHE	0	-0.017	-0.008	33.166	-0.205	-0.205	0.000	0.000	0.000	0.000
388	A	388	ALA	0	-0.027	0.000	33.961	-0.123	-0.123	0.000	0.000	0.000	0.000
389	A	389	ILE	0	-0.003	0.009	28.275	-0.289	-0.289	0.000	0.000	0.000	0.000
390	A	390	MET	0	-0.017	0.000	28.725	-0.451	-0.451	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.020	-0.006	30.461	-0.124	-0.124	0.000	0.000	0.000	0.000
392	A	392	GLY	0	0.008	-0.005	29.218	-0.062	-0.062	0.000	0.000	0.000	0.000
393	A	393	PHE	0	-0.003	-0.004	22.667	-0.291	-0.291	0.000	0.000	0.000	0.000
394	A	394	VAL	0	-0.030	-0.032	26.191	-0.277	-0.277	0.000	0.000	0.000	0.000
395	A	395	HIS	1	0.822	0.933	28.537	10.361	10.361	0.000	0.000	0.000	0.000
396	A	396	TRP	0	-0.005	-0.036	24.285	0.179	0.179	0.000	0.000	0.000	0.000
397	A	397	PHE	0	0.031	0.027	21.034	-0.531	-0.531	0.000	0.000	0.000	0.000
398	A	398	PRO	0	-0.005	-0.004	21.708	-0.575	-0.575	0.000	0.000	0.000	0.000
399	A	399	LEU	0	-0.019	0.002	21.182	-0.338	-0.338	0.000	0.000	0.000	0.000
400	A	400	PHE	0	-0.020	-0.032	18.742	-0.516	-0.516	0.000	0.000	0.000	0.000
401	A	401	SER	0	-0.037	-0.021	17.107	-0.965	-0.965	0.000	0.000	0.000	0.000
402	A	402	GLY	0	0.039	0.033	17.752	-0.584	-0.584	0.000	0.000	0.000	0.000
403	A	403	TYR	0	-0.013	-0.012	17.496	0.211	0.211	0.000	0.000	0.000	0.000
404	A	404	THR	0	0.006	-0.003	22.209	0.131	0.131	0.000	0.000	0.000	0.000
405	A	405	LEU	0	0.051	0.036	25.060	-0.011	-0.011	0.000	0.000	0.000	0.000
406	A	406	ASN	0	0.022	0.014	27.314	0.489	0.489	0.000	0.000	0.000	0.000
407	A	407	ASP	-1	-0.809	-0.932	30.537	-9.012	-9.012	0.000	0.000	0.000	0.000
408	A	408	THR	0	-0.005	-0.001	33.166	0.296	0.296	0.000	0.000	0.000	0.000
409	A	409	TRP	0	0.038	0.007	32.023	0.191	0.191	0.000	0.000	0.000	0.000
410	A	410	ALA	0	0.026	0.015	31.297	0.057	0.057	0.000	0.000	0.000	0.000
411	A	411	LYS	1	0.835	0.925	33.170	8.438	8.438	0.000	0.000	0.000	0.000
412	A	412	ILE	0	0.000	0.006	36.631	0.172	0.172	0.000	0.000	0.000	0.000
413	A	413	HIS	0	-0.012	-0.018	32.239	0.008	0.008	0.000	0.000	0.000	0.000
414	A	414	PHE	0	0.021	0.012	35.479	0.099	0.099	0.000	0.000	0.000	0.000
415	A	415	ALA	0	-0.003	-0.001	37.082	0.144	0.144	0.000	0.000	0.000	0.000
416	A	416	ILE	0	-0.018	-0.009	37.637	0.162	0.162	0.000	0.000	0.000	0.000
417	A	417	MET	0	0.030	0.019	34.226	0.153	0.153	0.000	0.000	0.000	0.000
418	A	418	PHE	0	-0.019	-0.004	38.517	0.120	0.120	0.000	0.000	0.000	0.000
419	A	419	VAL	0	0.012	0.006	41.497	0.164	0.164	0.000	0.000	0.000	0.000
420	A	420	GLY	0	0.030	0.022	41.100	0.132	0.132	0.000	0.000	0.000	0.000
421	A	421	VAL	0	0.049	0.025	38.847	0.112	0.112	0.000	0.000	0.000	0.000
422	A	422	ASN	0	-0.025	-0.022	41.929	0.220	0.220	0.000	0.000	0.000	0.000
423	A	423	MET	0	-0.033	-0.001	45.478	0.139	0.139	0.000	0.000	0.000	0.000
424	A	424	THR	0	-0.025	-0.020	42.249	0.080	0.080	0.000	0.000	0.000	0.000
425	A	425	PHE	0	0.028	0.009	40.590	0.101	0.101	0.000	0.000	0.000	0.000
426	A	426	PHE	0	-0.014	0.013	46.208	0.131	0.131	0.000	0.000	0.000	0.000
427	A	427	PRO	0	0.018	-0.005	48.896	0.129	0.129	0.000	0.000	0.000	0.000
428	A	428	GLN	0	0.017	-0.001	45.212	0.076	0.076	0.000	0.000	0.000	0.000
429	A	429	HIS	0	0.002	0.006	49.089	0.006	0.006	0.000	0.000	0.000	0.000
430	A	430	PHE	0	-0.022	-0.004	52.772	0.099	0.099	0.000	0.000	0.000	0.000
431	A	431	LEU	0	-0.006	0.022	51.210	0.104	0.104	0.000	0.000	0.000	0.000
432	A	432	GLY	0	-0.005	-0.003	53.610	0.050	0.050	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.019	-0.018	54.482	0.079	0.079	0.000	0.000	0.000	0.000
434	A	434	SER	0	-0.068	-0.045	57.757	0.095	0.095	0.000	0.000	0.000	0.000
435	A	435	GLY	0	0.032	0.025	57.854	0.067	0.067	0.000	0.000	0.000	0.000
436	A	436	MET	0	-0.028	0.024	51.214	0.004	0.004	0.000	0.000	0.000	0.000
437	A	437	PRO	0	0.018	0.008	53.670	-0.109	-0.109	0.000	0.000	0.000	0.000
438	A	438	ARG	1	0.919	0.954	44.794	6.884	6.884	0.000	0.000	0.000	0.000
439	A	439	ARG	1	0.857	0.920	44.394	7.122	7.122	0.000	0.000	0.000	0.000
440	A	440	TYR	0	0.013	0.030	48.211	0.007	0.007	0.000	0.000	0.000	0.000
441	A	441	SER	0	-0.015	-0.028	48.939	-0.046	-0.046	0.000	0.000	0.000	0.000
442	A	442	ASP	-1	-0.781	-0.876	49.935	-5.936	-5.936	0.000	0.000	0.000	0.000
443	A	443	TYR	0	-0.102	-0.081	51.460	0.067	0.067	0.000	0.000	0.000	0.000
444	A	444	PRO	0	0.013	0.006	55.785	0.057	0.057	0.000	0.000	0.000	0.000
445	A	445	ASP	-1	-0.825	-0.909	58.753	-5.346	-5.346	0.000	0.000	0.000	0.000
446	A	446	ALA	0	-0.036	-0.010	59.646	-0.037	-0.037	0.000	0.000	0.000	0.000
447	A	447	TYR	0	-0.049	-0.041	55.483	-0.029	-0.029	0.000	0.000	0.000	0.000
448	A	448	THR	0	0.048	0.006	55.149	-0.152	-0.152	0.000	0.000	0.000	0.000
449	A	449	MET	0	-0.029	0.004	54.447	-0.107	-0.107	0.000	0.000	0.000	0.000
450	A	450	TRP	0	0.035	-0.006	53.291	-0.127	-0.127	0.000	0.000	0.000	0.000
451	A	451	ASN	0	0.055	0.016	50.508	-0.291	-0.291	0.000	0.000	0.000	0.000
452	A	452	THR	0	0.033	0.020	49.577	-0.142	-0.142	0.000	0.000	0.000	0.000
453	A	453	ILE	0	-0.025	-0.024	49.497	-0.136	-0.136	0.000	0.000	0.000	0.000
454	A	454	SER	0	-0.048	-0.031	46.768	-0.175	-0.175	0.000	0.000	0.000	0.000
455	A	455	SER	0	0.041	-0.005	45.339	-0.174	-0.174	0.000	0.000	0.000	0.000
456	A	456	MET	0	-0.011	0.012	44.620	-0.162	-0.162	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.027	0.006	44.396	-0.137	-0.137	0.000	0.000	0.000	0.000
458	A	458	SER	0	0.021	0.004	40.844	-0.234	-0.234	0.000	0.000	0.000	0.000
459	A	459	PHE	0	0.055	0.020	39.681	-0.278	-0.278	0.000	0.000	0.000	0.000
460	A	460	ILE	0	-0.035	0.006	39.877	-0.176	-0.176	0.000	0.000	0.000	0.000
461	A	461	SER	0	0.007	-0.019	37.882	-0.184	-0.184	0.000	0.000	0.000	0.000
462	A	462	LEU	0	0.006	0.008	34.291	-0.291	-0.291	0.000	0.000	0.000	0.000
463	A	463	THR	0	-0.036	-0.028	34.939	-0.259	-0.259	0.000	0.000	0.000	0.000
464	A	464	ALA	0	-0.015	-0.004	35.349	-0.178	-0.178	0.000	0.000	0.000	0.000
465	A	465	VAL	0	0.024	0.011	30.412	-0.291	-0.291	0.000	0.000	0.000	0.000
466	A	466	MET	0	-0.007	-0.010	30.487	-0.403	-0.403	0.000	0.000	0.000	0.000
467	A	467	LEU	0	-0.016	-0.002	30.559	-0.268	-0.268	0.000	0.000	0.000	0.000
468	A	468	MET	0	-0.009	-0.002	26.721	-0.176	-0.176	0.000	0.000	0.000	0.000
469	A	469	VAL	0	0.027	0.009	24.923	-0.415	-0.415	0.000	0.000	0.000	0.000
470	A	470	PHE	0	-0.004	0.003	25.692	-0.417	-0.417	0.000	0.000	0.000	0.000
471	A	471	ILE	0	-0.013	-0.015	27.042	-0.195	-0.195	0.000	0.000	0.000	0.000
472	A	472	ILE	0	-0.002	0.001	21.839	-0.255	-0.255	0.000	0.000	0.000	0.000
473	A	473	TRP	0	-0.014	-0.002	22.158	-0.312	-0.312	0.000	0.000	0.000	0.000
474	A	474	GLU	-1	-0.758	-0.837	23.136	-11.058	-11.058	0.000	0.000	0.000	0.000
475	A	475	ALA	0	-0.015	0.003	23.326	0.013	0.013	0.000	0.000	0.000	0.000
476	A	476	PHE	0	-0.025	-0.021	17.091	-0.325	-0.325	0.000	0.000	0.000	0.000
477	A	477	ALA	0	-0.070	-0.018	20.066	-0.474	-0.474	0.000	0.000	0.000	0.000
478	A	478	SER	0	-0.036	-0.055	22.565	-0.009	-0.009	0.000	0.000	0.000	0.000
479	A	479	LYS	1	0.878	0.967	16.617	16.310	16.310	0.000	0.000	0.000	0.000
480	A	480	ARG	1	0.765	0.835	22.440	11.139	11.139	0.000	0.000	0.000	0.000
481	A	481	GLU	-1	-0.892	-0.949	19.661	-14.493	-14.493	0.000	0.000	0.000	0.000
482	A	482	VAL	0	-0.057	-0.028	23.034	0.646	0.646	0.000	0.000	0.000	0.000
483	A	483	LEU	0	-0.001	0.017	24.090	-0.187	-0.187	0.000	0.000	0.000	0.000
484	A	484	THR	0	-0.046	-0.040	26.735	0.088	0.088	0.000	0.000	0.000	0.000
485	A	485	VAL	0	-0.018	-0.004	26.713	0.052	0.052	0.000	0.000	0.000	0.000
486	A	486	ASP	-1	-0.840	-0.905	29.664	-8.593	-8.593	0.000	0.000	0.000	0.000
487	A	487	LEU	0	-0.002	-0.014	31.960	-0.248	-0.248	0.000	0.000	0.000	0.000
488	A	488	THR	0	0.015	0.020	28.656	0.064	0.064	0.000	0.000	0.000	0.000
489	A	489	THR	0	-0.021	-0.012	30.485	-0.182	-0.182	0.000	0.000	0.000	0.000
490	A	490	THR	0	-0.028	-0.018	33.056	0.130	0.130	0.000	0.000	0.000	0.000
491	A	491	ASN	0	-0.084	-0.037	29.808	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	492	LEU	0	0.049	0.024	25.965	-0.180	-0.180	0.000	0.000	0.000	0.000
493	A	493	GLU	-1	-0.779	-0.894	23.954	-11.404	-11.404	0.000	0.000	0.000	0.000
494	A	494	TRP	0	-0.033	-0.028	23.187	-0.616	-0.616	0.000	0.000	0.000	0.000
495	A	495	LEU	0	-0.053	-0.018	24.587	-0.119	-0.119	0.000	0.000	0.000	0.000
496	A	496	ASN	0	-0.021	-0.011	19.814	-0.235	-0.235	0.000	0.000	0.000	0.000
497	A	497	GLY	0	0.027	0.025	20.116	-0.632	-0.632	0.000	0.000	0.000	0.000
498	A	498	CYS	0	-0.079	-0.025	20.236	0.181	0.181	0.000	0.000	0.000	0.000
499	A	499	PRO	0	0.026	0.023	15.319	0.296	0.296	0.000	0.000	0.000	0.000
500	A	500	PRO	0	-0.006	0.003	17.370	-0.045	-0.045	0.000	0.000	0.000	0.000
501	A	501	PRO	0	0.003	0.000	14.113	-1.140	-1.140	0.000	0.000	0.000	0.000
502	A	502	TYR	0	-0.054	-0.034	8.212	-0.256	-0.256	0.000	0.000	0.000	0.000
503	A	503	HIS	0	0.019	0.033	9.730	0.629	0.629	0.000	0.000	0.000	0.000
504	A	504	THR	0	0.050	0.020	13.551	0.264	0.264	0.000	0.000	0.000	0.000
505	A	505	PHE	0	-0.006	-0.010	17.354	-0.018	-0.018	0.000	0.000	0.000	0.000
506	A	506	GLU	-1	-0.929	-0.963	14.094	-18.068	-18.068	0.000	0.000	0.000	0.000
507	A	507	GLU	-1	-0.957	-0.960	18.505	-11.254	-11.254	0.000	0.000	0.000	0.000
508	A	508	PRO	0	-0.012	-0.009	21.999	-0.081	-0.081	0.000	0.000	0.000	0.000
509	A	509	THR	0	0.009	-0.007	24.154	0.280	0.280	0.000	0.000	0.000	0.000
510	A	510	TYR	0	-0.022	-0.013	27.110	0.168	0.168	0.000	0.000	0.000	0.000
511	A	511	VAL	0	-0.023	-0.023	30.305	0.127	0.127	0.000	0.000	0.000	0.000
512	A	512	ASN	0	-0.017	0.006	33.199	0.018	0.018	0.000	0.000	0.000	0.000
513	A	513	LEU	0	0.009	0.003	36.784	-0.009	-0.009	0.000	0.000	0.000	0.000
514	A	514	LYS	0	0.022	0.024	38.735	0.648	0.648	0.000	0.000	0.000	0.000

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