FMO DATABASE

FMODB ID: GRV21

Calculation Name: 4IL1-D-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4IL1

Chain ID: D

ChEMBL ID:

UniProt ID: P0DP29

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	528
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10796396.495964
FMO2-HF: Nuclear repulsion	10580335.100136
FMO2-HF: Total energy	-216061.395828
FMO2-MP2: Total energy	-216682.401224

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:163:SER)

Summations of interaction energy for fragment #1(A:163:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-93.721	-92.087	-0.002	-0.818	-0.815	-0.001

Interaction energy analysis for fragmet #1(A:163:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.906

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	165	PRO	0	0.002	0.009	3.570	-8.133	-6.499	-0.002	-0.818	-0.815	-0.001
4	A	166	LEU	0	0.034	0.017	6.145	0.862	0.862	0.000	0.000	0.000	0.000
5	A	167	GLU	-1	-0.906	-0.939	8.137	-20.700	-20.700	0.000	0.000	0.000	0.000
6	A	168	MET	0	0.015	0.000	11.160	0.833	0.833	0.000	0.000	0.000	0.000
7	A	169	CYS	0	-0.072	-0.029	14.785	0.479	0.479	0.000	0.000	0.000	0.000
8	A	170	SER	0	0.013	-0.001	17.792	0.637	0.637	0.000	0.000	0.000	0.000
9	A	171	HIS	1	0.830	0.917	19.887	13.151	13.151	0.000	0.000	0.000	0.000
10	A	172	PHE	0	-0.013	0.004	19.022	0.797	0.797	0.000	0.000	0.000	0.000
11	A	173	ASP	-1	-0.822	-0.899	19.270	-15.705	-15.705	0.000	0.000	0.000	0.000
12	A	174	ALA	0	0.041	-0.008	14.261	-0.627	-0.627	0.000	0.000	0.000	0.000
13	A	175	ASP	-1	-0.890	-0.921	15.128	-17.034	-17.034	0.000	0.000	0.000	0.000
14	A	176	GLU	-1	-0.882	-0.956	17.538	-14.059	-14.059	0.000	0.000	0.000	0.000
15	A	177	ILE	0	0.061	0.034	13.279	-0.191	-0.191	0.000	0.000	0.000	0.000
16	A	178	LYS	1	0.902	0.953	10.164	25.914	25.914	0.000	0.000	0.000	0.000
17	A	179	ARG	1	0.793	0.873	15.008	14.554	14.554	0.000	0.000	0.000	0.000
18	A	180	LEU	0	0.006	0.012	17.286	0.368	0.368	0.000	0.000	0.000	0.000
19	A	181	GLY	0	0.068	0.028	13.794	0.008	0.008	0.000	0.000	0.000	0.000
20	A	182	LYS	1	0.837	0.914	14.624	15.572	15.572	0.000	0.000	0.000	0.000
21	A	183	ARG	1	0.925	0.973	16.776	14.201	14.201	0.000	0.000	0.000	0.000
22	A	184	PHE	0	0.045	0.037	13.001	0.272	0.272	0.000	0.000	0.000	0.000
23	A	185	LYS	1	0.975	0.964	10.405	26.596	26.596	0.000	0.000	0.000	0.000
24	A	186	LYS	1	0.807	0.917	15.516	13.429	13.429	0.000	0.000	0.000	0.000
25	A	187	LEU	0	0.007	-0.002	18.982	0.710	0.710	0.000	0.000	0.000	0.000
26	A	188	ASP	-1	-0.764	-0.868	13.990	-20.451	-20.451	0.000	0.000	0.000	0.000
27	A	189	LEU	0	-0.039	-0.018	17.333	-0.343	-0.343	0.000	0.000	0.000	0.000
28	A	190	ASP	-1	-0.865	-0.910	17.520	-17.385	-17.385	0.000	0.000	0.000	0.000
29	A	191	ASN	0	-0.145	-0.066	13.482	-1.483	-1.483	0.000	0.000	0.000	0.000
30	A	192	SER	0	-0.026	-0.016	12.564	-2.282	-2.282	0.000	0.000	0.000	0.000
31	A	193	GLY	0	-0.089	-0.050	10.667	-2.062	-2.062	0.000	0.000	0.000	0.000
32	A	194	SER	0	-0.087	-0.088	11.608	-0.569	-0.569	0.000	0.000	0.000	0.000
33	A	195	LEU	0	-0.023	-0.001	14.901	0.604	0.604	0.000	0.000	0.000	0.000
34	A	196	SER	0	0.083	0.042	18.400	0.853	0.853	0.000	0.000	0.000	0.000
35	A	197	VAL	0	0.008	-0.011	21.150	0.309	0.309	0.000	0.000	0.000	0.000
36	A	198	GLU	-1	-0.964	-0.988	24.762	-11.150	-11.150	0.000	0.000	0.000	0.000
37	A	199	GLU	0	-0.027	-0.030	18.662	0.243	0.243	0.000	0.000	0.000	0.000
38	A	200	PHE	0	-0.005	-0.007	21.095	0.131	0.131	0.000	0.000	0.000	0.000
39	A	201	MET	0	-0.026	-0.010	24.822	0.358	0.358	0.000	0.000	0.000	0.000
40	A	202	SER	0	-0.013	0.004	25.537	0.345	0.345	0.000	0.000	0.000	0.000
41	A	203	LEU	0	-0.043	-0.007	25.276	0.049	0.049	0.000	0.000	0.000	0.000
42	A	204	PRO	0	-0.013	-0.002	28.507	0.228	0.228	0.000	0.000	0.000	0.000
43	A	205	GLU	-1	-0.826	-0.918	31.368	-9.768	-9.768	0.000	0.000	0.000	0.000
44	A	206	LEU	0	-0.053	-0.018	27.055	0.137	0.137	0.000	0.000	0.000	0.000
45	A	207	GLN	0	-0.044	-0.025	31.293	0.082	0.082	0.000	0.000	0.000	0.000
46	A	208	GLN	0	-0.028	-0.013	33.335	0.099	0.099	0.000	0.000	0.000	0.000
47	A	209	ASN	0	-0.007	-0.008	32.837	0.299	0.299	0.000	0.000	0.000	0.000
48	A	210	PRO	0	0.004	-0.009	33.532	-0.247	-0.247	0.000	0.000	0.000	0.000
49	A	211	LEU	0	-0.009	0.002	32.829	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	212	VAL	0	0.042	0.027	27.876	-0.294	-0.294	0.000	0.000	0.000	0.000
51	A	213	GLN	0	-0.005	0.002	28.500	-0.254	-0.254	0.000	0.000	0.000	0.000
52	A	214	ARG	1	0.774	0.864	29.806	9.982	9.982	0.000	0.000	0.000	0.000
53	A	215	VAL	0	0.025	-0.006	25.747	-0.230	-0.230	0.000	0.000	0.000	0.000
54	A	216	ILE	0	-0.001	0.009	23.370	-0.402	-0.402	0.000	0.000	0.000	0.000
55	A	217	ASP	-1	-0.774	-0.871	23.893	-11.726	-11.726	0.000	0.000	0.000	0.000
56	A	218	ILE	0	-0.088	-0.046	25.779	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	219	PHE	0	-0.048	-0.037	21.026	-0.190	-0.190	0.000	0.000	0.000	0.000
58	A	220	ASP	-1	-0.773	-0.863	20.675	-14.816	-14.816	0.000	0.000	0.000	0.000
59	A	221	THR	0	-0.127	-0.082	19.182	0.584	0.584	0.000	0.000	0.000	0.000
60	A	222	ASP	0	-0.070	-0.043	16.982	-0.151	-0.151	0.000	0.000	0.000	0.000
61	A	223	GLY	0	-0.022	0.002	20.102	0.335	0.335	0.000	0.000	0.000	0.000
62	A	224	ASN	0	-0.070	-0.043	17.123	0.809	0.809	0.000	0.000	0.000	0.000
63	A	225	GLY	0	-0.013	-0.006	21.448	0.169	0.169	0.000	0.000	0.000	0.000
64	A	226	GLU	-1	-0.923	-0.938	17.993	-16.146	-16.146	0.000	0.000	0.000	0.000
65	A	227	VAL	0	-0.025	-0.003	17.901	0.092	0.092	0.000	0.000	0.000	0.000
66	A	228	ASP	-1	-0.762	-0.866	12.693	-22.641	-22.641	0.000	0.000	0.000	0.000
67	A	229	PHE	0	-0.032	-0.031	10.244	0.480	0.480	0.000	0.000	0.000	0.000
68	A	230	LYS	1	0.786	0.883	12.295	20.600	20.600	0.000	0.000	0.000	0.000
69	A	231	GLU	-1	-0.727	-0.843	13.681	-15.745	-15.745	0.000	0.000	0.000	0.000
70	A	232	PHE	0	-0.016	-0.004	16.149	1.138	1.138	0.000	0.000	0.000	0.000
71	A	233	ILE	0	-0.043	-0.021	14.460	1.123	1.123	0.000	0.000	0.000	0.000
72	A	234	GLU	-1	-0.759	-0.890	16.711	-16.998	-16.998	0.000	0.000	0.000	0.000
73	A	235	GLY	0	0.003	0.015	19.169	0.956	0.956	0.000	0.000	0.000	0.000
74	A	236	VAL	0	0.002	-0.004	20.945	0.772	0.772	0.000	0.000	0.000	0.000
75	A	237	SER	0	-0.006	0.005	20.802	0.662	0.662	0.000	0.000	0.000	0.000
76	A	238	GLN	0	-0.074	-0.042	22.260	1.163	1.163	0.000	0.000	0.000	0.000
77	A	239	PHE	0	0.025	0.009	25.387	0.353	0.353	0.000	0.000	0.000	0.000
78	A	240	SER	0	-0.023	-0.003	24.029	0.462	0.462	0.000	0.000	0.000	0.000
79	A	241	VAL	0	-0.043	-0.020	27.107	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	242	LYS	1	0.946	0.950	27.545	11.514	11.514	0.000	0.000	0.000	0.000
81	A	243	GLY	0	0.020	0.009	31.011	0.245	0.245	0.000	0.000	0.000	0.000
82	A	244	ASP	-1	-0.881	-0.930	31.319	-9.927	-9.927	0.000	0.000	0.000	0.000
83	A	245	LYS	1	0.997	0.974	34.049	7.731	7.731	0.000	0.000	0.000	0.000
84	A	246	GLU	-1	-0.884	-0.925	32.442	-9.472	-9.472	0.000	0.000	0.000	0.000
85	A	247	GLN	0	0.002	-0.010	27.065	-0.391	-0.391	0.000	0.000	0.000	0.000
86	A	248	LYS	1	0.923	0.971	30.908	9.715	9.715	0.000	0.000	0.000	0.000
87	A	249	LEU	0	0.035	0.014	33.266	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	250	ARG	1	0.925	0.967	30.229	9.854	9.854	0.000	0.000	0.000	0.000
89	A	251	PHE	0	0.013	0.003	26.577	-0.114	-0.114	0.000	0.000	0.000	0.000
90	A	252	ALA	0	0.007	0.002	30.666	0.023	0.023	0.000	0.000	0.000	0.000
91	A	253	PHE	0	-0.032	-0.008	33.688	0.068	0.068	0.000	0.000	0.000	0.000
92	A	254	ARG	1	0.937	0.963	26.590	11.636	11.636	0.000	0.000	0.000	0.000
93	A	255	ILE	0	-0.007	0.016	31.425	-0.110	-0.110	0.000	0.000	0.000	0.000
94	A	256	TYR	0	-0.013	-0.036	33.410	0.036	0.036	0.000	0.000	0.000	0.000
95	A	257	ASP	-1	-0.817	-0.917	33.408	-9.312	-9.312	0.000	0.000	0.000	0.000
96	A	258	MET	0	-0.063	-0.025	32.574	-0.200	-0.200	0.000	0.000	0.000	0.000
97	A	259	ASP	0	-0.019	-0.005	31.739	-0.123	-0.123	0.000	0.000	0.000	0.000
98	A	260	LYS	1	0.850	0.941	25.631	11.716	11.716	0.000	0.000	0.000	0.000
99	A	261	ASP	-1	-0.881	-0.943	30.950	-8.881	-8.881	0.000	0.000	0.000	0.000
100	A	262	GLY	0	-0.046	-0.022	33.710	0.097	0.097	0.000	0.000	0.000	0.000
101	A	263	TYR	0	-0.061	-0.054	34.849	0.198	0.198	0.000	0.000	0.000	0.000
102	A	264	ILE	0	-0.009	0.022	37.356	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	265	SER	0	-0.017	-0.050	39.103	0.334	0.334	0.000	0.000	0.000	0.000
104	A	266	ASN	0	0.017	-0.016	41.581	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	267	GLY	0	0.019	0.006	42.725	0.046	0.046	0.000	0.000	0.000	0.000
106	A	268	GLU	-1	-0.749	-0.828	36.249	-8.600	-8.600	0.000	0.000	0.000	0.000
107	A	269	LEU	0	0.037	0.026	39.562	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	270	PHE	0	-0.016	-0.016	41.481	0.026	0.026	0.000	0.000	0.000	0.000
109	A	271	GLN	0	-0.017	-0.018	38.299	0.068	0.068	0.000	0.000	0.000	0.000
110	A	272	VAL	0	0.025	0.006	36.109	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	273	LEU	0	-0.001	0.001	38.674	0.006	0.006	0.000	0.000	0.000	0.000
112	A	274	LYS	1	0.821	0.891	41.897	6.926	6.926	0.000	0.000	0.000	0.000
113	A	275	MET	0	-0.074	-0.029	35.143	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	276	MET	0	-0.010	0.005	38.171	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	277	VAL	0	-0.023	-0.002	40.450	0.110	0.110	0.000	0.000	0.000	0.000
116	A	278	GLY	0	0.050	0.033	43.308	0.164	0.164	0.000	0.000	0.000	0.000
117	A	279	ASN	0	-0.040	-0.040	44.609	0.054	0.054	0.000	0.000	0.000	0.000
118	A	280	ASN	0	-0.012	0.002	47.861	0.166	0.166	0.000	0.000	0.000	0.000
119	A	281	LEU	0	-0.008	0.006	48.829	0.124	0.124	0.000	0.000	0.000	0.000
120	A	282	LYS	1	0.959	0.976	50.098	5.633	5.633	0.000	0.000	0.000	0.000
121	A	283	ASP	-1	-0.795	-0.892	48.651	-6.610	-6.610	0.000	0.000	0.000	0.000
122	A	284	THR	0	-0.002	-0.014	50.355	-0.049	-0.049	0.000	0.000	0.000	0.000
123	A	285	GLN	0	0.014	0.011	52.812	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	286	LEU	0	0.029	0.024	45.154	0.028	0.028	0.000	0.000	0.000	0.000
125	A	287	GLN	0	0.017	-0.018	48.069	-0.085	-0.085	0.000	0.000	0.000	0.000
126	A	288	GLN	0	0.022	0.012	49.991	0.016	0.016	0.000	0.000	0.000	0.000
127	A	289	ILE	0	-0.007	0.010	48.949	0.055	0.055	0.000	0.000	0.000	0.000
128	A	290	VAL	0	0.020	0.025	45.679	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	291	ASP	-1	-0.748	-0.871	48.135	-6.346	-6.346	0.000	0.000	0.000	0.000
130	A	292	LYS	1	0.797	0.875	50.733	5.768	5.768	0.000	0.000	0.000	0.000
131	A	293	THR	0	-0.017	0.003	46.404	0.040	0.040	0.000	0.000	0.000	0.000
132	A	294	ILE	0	0.005	0.000	44.889	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	295	ILE	0	-0.049	-0.021	48.343	0.021	0.021	0.000	0.000	0.000	0.000
134	A	296	ASN	0	-0.034	-0.012	51.280	0.146	0.146	0.000	0.000	0.000	0.000
135	A	297	ALA	0	0.013	0.018	46.069	0.004	0.004	0.000	0.000	0.000	0.000
136	A	298	ASP	-1	-0.773	-0.890	47.172	-6.769	-6.769	0.000	0.000	0.000	0.000
137	A	299	LYS	1	0.728	0.847	48.073	6.650	6.650	0.000	0.000	0.000	0.000
138	A	300	ASP	-1	-0.892	-0.912	45.765	-6.935	-6.935	0.000	0.000	0.000	0.000
139	A	301	GLY	0	-0.041	-0.016	49.019	0.101	0.101	0.000	0.000	0.000	0.000
140	A	302	ASP	-1	-0.841	-0.911	44.031	-7.195	-7.195	0.000	0.000	0.000	0.000
141	A	303	GLY	0	-0.029	-0.008	46.781	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	304	ARG	1	0.728	0.857	39.238	7.761	7.761	0.000	0.000	0.000	0.000
143	A	305	ILE	0	-0.011	0.002	41.492	0.095	0.095	0.000	0.000	0.000	0.000
144	A	306	SER	0	0.074	0.024	39.526	-0.264	-0.264	0.000	0.000	0.000	0.000
145	A	307	PHE	0	0.006	-0.013	35.206	0.040	0.040	0.000	0.000	0.000	0.000
146	A	308	GLU	-1	-0.887	-0.940	38.296	-7.614	-7.614	0.000	0.000	0.000	0.000
147	A	309	GLU	0	-0.014	-0.020	41.371	0.058	0.058	0.000	0.000	0.000	0.000
148	A	310	PHE	0	0.007	0.002	37.397	0.093	0.093	0.000	0.000	0.000	0.000
149	A	311	CYS	0	-0.059	-0.046	38.957	0.009	0.009	0.000	0.000	0.000	0.000
150	A	312	ALA	0	-0.051	-0.005	41.492	0.083	0.083	0.000	0.000	0.000	0.000
151	A	313	VAL	0	-0.054	-0.022	44.276	0.185	0.185	0.000	0.000	0.000	0.000
152	A	314	VAL	0	-0.040	-0.005	40.275	0.057	0.057	0.000	0.000	0.000	0.000
153	A	315	GLY	0	0.016	-0.022	43.476	0.022	0.022	0.000	0.000	0.000	0.000
154	A	316	GLY	-1	-1.024	-0.978	42.982	-7.386	-7.386	0.000	0.000	0.000	0.000
155	A	348	ASP	0	-0.053	-0.029	46.338	0.085	0.085	0.000	0.000	0.000	0.000
156	A	349	ARG	1	0.931	0.934	37.642	8.227	8.227	0.000	0.000	0.000	0.000
157	A	350	VAL	0	0.007	0.019	44.017	-0.072	-0.072	0.000	0.000	0.000	0.000
158	A	351	VAL	0	0.024	0.022	44.917	0.079	0.079	0.000	0.000	0.000	0.000
159	A	352	LYS	1	0.783	0.888	47.953	6.394	6.394	0.000	0.000	0.000	0.000
160	A	353	ALA	0	0.019	0.021	51.733	0.014	0.014	0.000	0.000	0.000	0.000
161	A	354	VAL	0	-0.049	-0.022	54.175	0.121	0.121	0.000	0.000	0.000	0.000
162	A	355	PRO	0	-0.014	-0.020	55.722	-0.051	-0.051	0.000	0.000	0.000	0.000
163	A	356	PHE	0	0.028	0.027	50.973	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	357	PRO	0	-0.002	0.003	54.940	0.093	0.093	0.000	0.000	0.000	0.000
165	A	358	PRO	0	-0.046	-0.025	56.978	-0.066	-0.066	0.000	0.000	0.000	0.000
166	A	359	SER	0	0.033	0.006	55.411	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	360	HIS	0	-0.061	-0.031	57.681	-0.087	-0.087	0.000	0.000	0.000	0.000
168	A	361	ARG	1	0.909	0.960	60.226	5.290	5.290	0.000	0.000	0.000	0.000
169	A	362	LEU	0	-0.022	0.001	63.249	0.048	0.048	0.000	0.000	0.000	0.000
170	A	363	THR	0	0.038	-0.015	66.946	0.060	0.060	0.000	0.000	0.000	0.000
171	A	364	ALA	0	0.016	-0.015	69.079	0.047	0.047	0.000	0.000	0.000	0.000
172	A	365	LYS	1	0.971	0.983	72.300	4.470	4.470	0.000	0.000	0.000	0.000
173	A	366	GLU	-1	-0.787	-0.841	67.832	-4.749	-4.749	0.000	0.000	0.000	0.000
174	A	367	VAL	0	0.011	0.010	70.550	0.030	0.030	0.000	0.000	0.000	0.000
175	A	368	PHE	0	-0.012	0.000	73.423	0.026	0.026	0.000	0.000	0.000	0.000
176	A	369	ASP	-1	-0.863	-0.926	76.954	-3.993	-3.993	0.000	0.000	0.000	0.000
177	A	370	ASN	0	-0.033	-0.038	80.020	-0.042	-0.042	0.000	0.000	0.000	0.000
178	A	371	ASP	-1	-0.849	-0.904	82.300	-3.707	-3.707	0.000	0.000	0.000	0.000
179	A	372	GLY	0	-0.041	-0.014	81.224	0.034	0.034	0.000	0.000	0.000	0.000
180	A	373	LYS	1	0.832	0.915	80.972	3.756	3.756	0.000	0.000	0.000	0.000
181	A	374	PRO	0	0.014	0.018	76.719	-0.036	-0.036	0.000	0.000	0.000	0.000
182	A	375	ARG	1	0.910	0.938	74.782	4.328	4.328	0.000	0.000	0.000	0.000
183	A	376	VAL	0	0.005	-0.017	75.068	-0.072	-0.072	0.000	0.000	0.000	0.000
184	A	377	ASP	-1	-0.930	-0.954	74.786	-4.320	-4.320	0.000	0.000	0.000	0.000
185	A	378	ILE	0	0.021	0.001	70.782	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	379	LEU	0	-0.005	0.006	70.318	-0.081	-0.081	0.000	0.000	0.000	0.000
187	A	380	LYS	1	0.970	0.983	69.902	4.325	4.325	0.000	0.000	0.000	0.000
188	A	381	ALA	0	-0.026	-0.010	69.306	-0.073	-0.073	0.000	0.000	0.000	0.000
189	A	382	HIS	0	-0.030	-0.009	63.397	-0.062	-0.062	0.000	0.000	0.000	0.000
190	A	383	LEU	0	0.025	0.016	65.024	-0.084	-0.084	0.000	0.000	0.000	0.000
191	A	384	MET	0	-0.032	-0.016	65.103	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	385	LYS	1	0.845	0.929	61.988	4.903	4.903	0.000	0.000	0.000	0.000
193	A	386	GLU	-1	-0.780	-0.893	58.271	-5.668	-5.668	0.000	0.000	0.000	0.000
194	A	387	GLY	0	0.011	0.025	60.701	-0.077	-0.077	0.000	0.000	0.000	0.000
195	A	388	ARG	1	0.947	0.969	56.635	5.654	5.654	0.000	0.000	0.000	0.000
196	A	389	LEU	0	0.028	0.009	63.212	0.011	0.011	0.000	0.000	0.000	0.000
197	A	390	GLU	-1	-0.859	-0.945	64.212	-4.960	-4.960	0.000	0.000	0.000	0.000
198	A	391	GLU	-1	-0.819	-0.889	64.282	-4.944	-4.944	0.000	0.000	0.000	0.000
199	A	392	SER	0	0.004	0.002	66.363	0.058	0.058	0.000	0.000	0.000	0.000
200	A	393	VAL	0	-0.006	-0.003	69.082	0.086	0.086	0.000	0.000	0.000	0.000
201	A	394	ALA	0	0.025	0.010	67.785	0.064	0.064	0.000	0.000	0.000	0.000
202	A	395	LEU	0	0.027	0.012	68.634	0.066	0.066	0.000	0.000	0.000	0.000
203	A	396	ARG	1	0.808	0.927	71.590	4.239	4.239	0.000	0.000	0.000	0.000
204	A	397	ILE	0	0.005	0.003	71.834	0.061	0.061	0.000	0.000	0.000	0.000
205	A	398	ILE	0	0.025	0.009	70.106	0.062	0.062	0.000	0.000	0.000	0.000
206	A	399	THR	0	-0.021	-0.040	74.663	0.073	0.073	0.000	0.000	0.000	0.000
207	A	400	GLU	-1	-0.811	-0.885	77.070	-4.052	-4.052	0.000	0.000	0.000	0.000
208	A	401	GLY	0	0.044	0.025	78.327	0.061	0.061	0.000	0.000	0.000	0.000
209	A	402	ALA	0	0.006	0.006	78.096	0.051	0.051	0.000	0.000	0.000	0.000
210	A	403	SER	0	-0.113	-0.076	80.062	0.065	0.065	0.000	0.000	0.000	0.000
211	A	404	ILE	0	0.004	0.025	82.885	0.061	0.061	0.000	0.000	0.000	0.000
212	A	405	LEU	0	0.033	0.014	79.928	0.049	0.049	0.000	0.000	0.000	0.000
213	A	406	ARG	1	0.926	0.960	80.527	4.012	4.012	0.000	0.000	0.000	0.000
214	A	407	GLN	0	-0.073	-0.040	85.333	0.075	0.075	0.000	0.000	0.000	0.000
215	A	408	GLU	-1	-0.835	-0.894	86.056	-3.714	-3.714	0.000	0.000	0.000	0.000
216	A	409	LYS	1	0.830	0.891	88.973	3.427	3.427	0.000	0.000	0.000	0.000
217	A	410	ASN	0	0.003	-0.004	88.452	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	411	LEU	0	0.004	0.022	88.814	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	412	LEU	0	0.005	-0.004	86.914	0.038	0.038	0.000	0.000	0.000	0.000
220	A	413	ASP	-1	-0.811	-0.893	91.457	-3.395	-3.395	0.000	0.000	0.000	0.000
221	A	414	ILE	0	-0.023	-0.007	88.968	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	415	ASP	-1	-0.848	-0.915	93.322	-3.341	-3.341	0.000	0.000	0.000	0.000
223	A	416	ALA	0	-0.021	0.001	93.638	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	417	PRO	0	-0.036	-0.034	92.399	0.036	0.036	0.000	0.000	0.000	0.000
225	A	418	VAL	0	-0.044	-0.024	88.205	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	419	THR	0	-0.016	0.001	83.410	0.016	0.016	0.000	0.000	0.000	0.000
227	A	420	VAL	0	-0.009	-0.006	85.010	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	421	CYS	0	-0.049	-0.019	79.695	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	422	GLY	0	0.079	0.027	79.409	0.026	0.026	0.000	0.000	0.000	0.000
230	A	423	ASP	-1	-0.833	-0.927	74.332	-4.288	-4.288	0.000	0.000	0.000	0.000
231	A	424	ILE	0	-0.044	-0.028	71.527	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	425	HIS	1	0.826	0.904	69.359	4.444	4.444	0.000	0.000	0.000	0.000
233	A	426	GLY	0	0.080	0.042	67.238	-0.072	-0.072	0.000	0.000	0.000	0.000
234	A	427	GLN	0	-0.060	-0.046	66.652	-0.075	-0.075	0.000	0.000	0.000	0.000
235	A	428	PHE	0	0.021	-0.017	67.010	0.066	0.066	0.000	0.000	0.000	0.000
236	A	429	PHE	0	0.005	-0.012	63.639	0.061	0.061	0.000	0.000	0.000	0.000
237	A	430	ASP	-1	-0.778	-0.885	68.373	-4.666	-4.666	0.000	0.000	0.000	0.000
238	A	431	LEU	0	0.015	0.009	70.978	0.080	0.080	0.000	0.000	0.000	0.000
239	A	432	MET	0	-0.052	-0.028	70.329	0.081	0.081	0.000	0.000	0.000	0.000
240	A	433	LYS	1	0.844	0.924	72.630	4.374	4.374	0.000	0.000	0.000	0.000
241	A	434	LEU	0	-0.002	0.002	74.410	0.066	0.066	0.000	0.000	0.000	0.000
242	A	435	PHE	0	0.031	-0.002	75.919	0.065	0.065	0.000	0.000	0.000	0.000
243	A	436	GLU	-1	-0.911	-0.923	75.896	-4.219	-4.219	0.000	0.000	0.000	0.000
244	A	437	VAL	0	-0.048	-0.018	78.021	0.061	0.061	0.000	0.000	0.000	0.000
245	A	438	GLY	0	0.023	0.009	80.497	0.067	0.067	0.000	0.000	0.000	0.000
246	A	439	GLY	0	0.000	0.011	81.987	0.067	0.067	0.000	0.000	0.000	0.000
247	A	440	SER	0	-0.001	-0.005	81.905	-0.052	-0.052	0.000	0.000	0.000	0.000
248	A	441	PRO	0	0.046	0.023	80.207	0.048	0.048	0.000	0.000	0.000	0.000
249	A	442	ALA	0	0.014	0.036	83.509	0.045	0.045	0.000	0.000	0.000	0.000
250	A	443	ASN	0	-0.024	-0.024	85.773	0.016	0.016	0.000	0.000	0.000	0.000
251	A	444	THR	0	-0.033	-0.016	85.762	0.047	0.047	0.000	0.000	0.000	0.000
252	A	445	ARG	1	0.854	0.933	86.618	3.469	3.469	0.000	0.000	0.000	0.000
253	A	446	TYR	0	-0.046	-0.057	81.610	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	447	LEU	0	0.014	0.008	85.082	0.020	0.020	0.000	0.000	0.000	0.000
255	A	448	PHE	0	0.010	-0.001	78.302	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	449	LEU	0	0.025	0.006	81.696	0.019	0.019	0.000	0.000	0.000	0.000
257	A	450	GLY	0	0.016	0.024	77.919	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	451	ASP	-1	-0.784	-0.880	73.243	-4.337	-4.337	0.000	0.000	0.000	0.000
259	A	452	TYR	0	-0.046	-0.057	73.325	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	453	VAL	0	-0.024	-0.014	68.770	-0.066	-0.066	0.000	0.000	0.000	0.000
261	A	454	ASP	-1	-0.731	-0.880	66.456	-4.796	-4.796	0.000	0.000	0.000	0.000
262	A	455	ARG	1	0.784	0.900	65.162	4.787	4.787	0.000	0.000	0.000	0.000
263	A	456	GLY	0	0.067	0.040	63.735	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	457	TYR	0	-0.012	-0.003	58.541	0.028	0.028	0.000	0.000	0.000	0.000
265	A	458	PHE	0	0.011	0.000	60.424	-0.055	-0.055	0.000	0.000	0.000	0.000
266	A	459	SER	0	0.083	0.035	64.752	0.129	0.129	0.000	0.000	0.000	0.000
267	A	460	ILE	0	-0.025	-0.010	64.393	0.088	0.088	0.000	0.000	0.000	0.000
268	A	461	GLU	-1	-0.805	-0.898	63.598	-5.004	-5.004	0.000	0.000	0.000	0.000
269	A	462	CYS	0	-0.060	-0.016	68.052	0.087	0.087	0.000	0.000	0.000	0.000
270	A	463	VAL	0	0.025	0.018	70.570	0.075	0.075	0.000	0.000	0.000	0.000
271	A	464	LEU	0	-0.002	0.001	67.927	0.072	0.072	0.000	0.000	0.000	0.000
272	A	465	TYR	0	-0.002	-0.006	71.966	0.075	0.075	0.000	0.000	0.000	0.000
273	A	466	LEU	0	0.005	0.003	73.648	0.070	0.070	0.000	0.000	0.000	0.000
274	A	467	TRP	0	0.005	0.007	75.220	0.065	0.065	0.000	0.000	0.000	0.000
275	A	468	ALA	0	-0.013	-0.008	75.276	0.057	0.057	0.000	0.000	0.000	0.000
276	A	469	LEU	0	-0.012	-0.015	77.244	0.067	0.067	0.000	0.000	0.000	0.000
277	A	470	LYS	1	0.733	0.862	79.656	3.870	3.870	0.000	0.000	0.000	0.000
278	A	471	ILE	0	-0.015	-0.018	78.231	0.056	0.056	0.000	0.000	0.000	0.000
279	A	472	LEU	0	-0.043	-0.013	80.596	0.046	0.046	0.000	0.000	0.000	0.000
280	A	473	TYR	0	-0.011	-0.012	81.525	0.064	0.064	0.000	0.000	0.000	0.000
281	A	474	PRO	0	0.032	0.018	85.263	0.024	0.024	0.000	0.000	0.000	0.000
282	A	475	LYS	1	0.937	0.964	86.617	3.505	3.505	0.000	0.000	0.000	0.000
283	A	476	THR	0	-0.009	-0.003	87.278	0.040	0.040	0.000	0.000	0.000	0.000
284	A	477	LEU	0	0.030	0.030	80.723	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	478	PHE	0	-0.006	-0.004	84.881	0.005	0.005	0.000	0.000	0.000	0.000
286	A	479	LEU	0	0.006	0.001	78.535	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	480	LEU	0	-0.005	0.017	82.191	0.025	0.025	0.000	0.000	0.000	0.000
288	A	481	ARG	1	0.784	0.877	77.032	4.079	4.079	0.000	0.000	0.000	0.000
289	A	482	GLY	0	0.067	0.041	77.164	0.043	0.043	0.000	0.000	0.000	0.000
290	A	483	ASN	0	0.010	-0.003	73.907	0.040	0.040	0.000	0.000	0.000	0.000
291	A	484	HIS	0	-0.058	-0.059	69.336	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	485	GLU	-1	-0.810	-0.883	72.360	-4.431	-4.431	0.000	0.000	0.000	0.000
293	A	486	CYS	0	-0.070	-0.033	73.242	0.061	0.061	0.000	0.000	0.000	0.000
294	A	487	ARG	1	0.827	0.861	70.730	4.266	4.266	0.000	0.000	0.000	0.000
295	A	488	HIS	0	-0.036	-0.026	69.535	-0.082	-0.082	0.000	0.000	0.000	0.000
296	A	489	LEU	0	-0.028	-0.020	69.315	-0.051	-0.051	0.000	0.000	0.000	0.000
297	A	490	THR	0	-0.009	-0.009	67.421	-0.099	-0.099	0.000	0.000	0.000	0.000
298	A	491	GLU	-1	-0.905	-0.938	64.499	-5.006	-5.006	0.000	0.000	0.000	0.000
299	A	492	TYR	0	-0.030	-0.008	63.748	-0.097	-0.097	0.000	0.000	0.000	0.000
300	A	493	PHE	0	-0.051	-0.023	63.359	-0.081	-0.081	0.000	0.000	0.000	0.000
301	A	494	THR	0	-0.012	-0.009	60.401	-0.048	-0.048	0.000	0.000	0.000	0.000
302	A	495	PHE	0	0.039	-0.001	62.303	-0.059	-0.059	0.000	0.000	0.000	0.000
303	A	496	LYS	1	0.896	0.950	62.972	4.976	4.976	0.000	0.000	0.000	0.000
304	A	497	GLN	0	0.014	0.013	55.403	0.015	0.015	0.000	0.000	0.000	0.000
305	A	498	GLU	-1	-0.734	-0.860	59.576	-5.131	-5.131	0.000	0.000	0.000	0.000
306	A	499	CYS	0	-0.086	-0.045	61.158	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	500	LYS	1	0.853	0.947	58.300	5.364	5.364	0.000	0.000	0.000	0.000
308	A	501	ILE	0	-0.013	0.001	54.360	-0.067	-0.067	0.000	0.000	0.000	0.000
309	A	502	LYS	1	0.681	0.820	57.460	5.179	5.179	0.000	0.000	0.000	0.000
310	A	503	TYR	0	-0.059	-0.035	60.336	0.085	0.085	0.000	0.000	0.000	0.000
311	A	504	SER	0	0.041	0.001	60.830	-0.053	-0.053	0.000	0.000	0.000	0.000
312	A	505	GLU	-1	-0.807	-0.916	62.494	-5.083	-5.083	0.000	0.000	0.000	0.000
313	A	506	ARG	1	0.932	0.961	64.201	4.845	4.845	0.000	0.000	0.000	0.000
314	A	507	VAL	0	-0.018	-0.018	65.820	0.087	0.087	0.000	0.000	0.000	0.000
315	A	508	TYR	0	0.045	0.008	65.636	0.047	0.047	0.000	0.000	0.000	0.000
316	A	509	ASP	-1	-0.858	-0.936	67.635	-4.694	-4.694	0.000	0.000	0.000	0.000
317	A	510	ALA	0	-0.039	-0.019	70.219	0.081	0.081	0.000	0.000	0.000	0.000
318	A	511	CYS	0	-0.058	-0.038	69.973	0.071	0.071	0.000	0.000	0.000	0.000
319	A	512	MET	0	-0.029	0.013	69.813	0.067	0.067	0.000	0.000	0.000	0.000
320	A	513	ASP	-1	-0.832	-0.914	73.345	-4.234	-4.234	0.000	0.000	0.000	0.000
321	A	514	ALA	0	-0.045	-0.021	75.366	0.080	0.080	0.000	0.000	0.000	0.000
322	A	515	PHE	0	-0.025	-0.026	71.706	0.049	0.049	0.000	0.000	0.000	0.000
323	A	516	ASP	-1	-0.763	-0.843	77.178	-4.144	-4.144	0.000	0.000	0.000	0.000
324	A	517	CYS	0	-0.086	-0.047	79.616	0.077	0.077	0.000	0.000	0.000	0.000
325	A	518	LEU	0	-0.029	0.009	77.652	0.052	0.052	0.000	0.000	0.000	0.000
326	A	519	PRO	0	-0.035	-0.008	82.009	0.016	0.016	0.000	0.000	0.000	0.000
327	A	520	LEU	0	0.008	-0.005	83.713	-0.043	-0.043	0.000	0.000	0.000	0.000
328	A	521	ALA	0	-0.003	0.002	85.700	-0.013	-0.013	0.000	0.000	0.000	0.000
329	A	522	ALA	0	-0.011	-0.006	88.091	0.008	0.008	0.000	0.000	0.000	0.000
330	A	523	LEU	0	0.016	0.021	90.251	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	524	MET	0	-0.026	-0.005	90.894	0.021	0.021	0.000	0.000	0.000	0.000
332	A	525	ASN	0	0.040	-0.018	93.537	0.013	0.013	0.000	0.000	0.000	0.000
333	A	526	GLN	0	-0.027	-0.011	96.769	0.039	0.039	0.000	0.000	0.000	0.000
334	A	527	GLN	0	0.046	0.062	96.945	0.012	0.012	0.000	0.000	0.000	0.000
335	A	528	PHE	0	0.041	0.005	92.294	0.000	0.000	0.000	0.000	0.000	0.000
336	A	529	LEU	0	0.018	0.029	90.674	0.001	0.001	0.000	0.000	0.000	0.000
337	A	530	CYS	0	-0.072	-0.026	87.734	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	531	VAL	0	0.043	0.011	85.339	0.005	0.005	0.000	0.000	0.000	0.000
339	A	532	HIS	1	0.799	0.918	76.989	4.149	4.149	0.000	0.000	0.000	0.000
340	A	533	GLY	0	0.060	0.037	82.150	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	534	GLY	0	-0.015	-0.013	82.880	0.019	0.019	0.000	0.000	0.000	0.000
342	A	535	LEU	0	0.015	0.017	86.678	0.018	0.018	0.000	0.000	0.000	0.000
343	A	536	SER	0	-0.006	-0.041	88.040	-0.030	-0.030	0.000	0.000	0.000	0.000
344	A	537	PRO	0	-0.020	-0.007	89.493	0.041	0.041	0.000	0.000	0.000	0.000
345	A	538	GLU	-1	-0.897	-0.959	89.825	-3.582	-3.582	0.000	0.000	0.000	0.000
346	A	539	ILE	0	-0.106	-0.044	89.573	0.017	0.017	0.000	0.000	0.000	0.000
347	A	540	ASN	0	0.033	0.024	93.614	-0.011	-0.011	0.000	0.000	0.000	0.000
348	A	541	THR	0	-0.026	-0.032	96.974	0.028	0.028	0.000	0.000	0.000	0.000
349	A	542	LEU	0	0.038	0.003	94.765	-0.043	-0.043	0.000	0.000	0.000	0.000
350	A	543	ASP	-1	-0.863	-0.931	95.680	-3.289	-3.289	0.000	0.000	0.000	0.000
351	A	544	ASP	-1	-0.804	-0.891	94.650	-3.375	-3.375	0.000	0.000	0.000	0.000
352	A	545	ILE	0	0.030	0.012	90.099	-0.032	-0.032	0.000	0.000	0.000	0.000
353	A	546	ARG	1	0.812	0.897	91.628	3.293	3.293	0.000	0.000	0.000	0.000
354	A	547	LYS	1	0.869	0.947	94.041	3.355	3.355	0.000	0.000	0.000	0.000
355	A	548	LEU	0	-0.026	0.007	88.387	-0.014	-0.014	0.000	0.000	0.000	0.000
356	A	549	ASP	-1	-0.807	-0.887	86.694	-3.782	-3.782	0.000	0.000	0.000	0.000
357	A	550	ARG	1	0.813	0.864	84.675	3.764	3.764	0.000	0.000	0.000	0.000
358	A	551	PHE	0	-0.045	0.002	83.014	-0.047	-0.047	0.000	0.000	0.000	0.000
359	A	552	LYS	1	0.849	0.914	80.386	3.813	3.813	0.000	0.000	0.000	0.000
360	A	553	GLU	-1	-0.709	-0.831	74.255	-4.391	-4.391	0.000	0.000	0.000	0.000
361	A	554	PRO	0	-0.010	-0.004	76.887	0.052	0.052	0.000	0.000	0.000	0.000
362	A	555	PRO	0	-0.041	-0.009	78.588	-0.049	-0.049	0.000	0.000	0.000	0.000
363	A	556	ALA	0	0.012	-0.017	78.328	-0.017	-0.017	0.000	0.000	0.000	0.000
364	A	557	TYR	0	0.022	0.005	79.720	0.007	0.007	0.000	0.000	0.000	0.000
365	A	558	GLY	0	0.077	0.043	83.318	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	559	PRO	0	0.003	-0.002	85.884	-0.041	-0.041	0.000	0.000	0.000	0.000
367	A	560	MET	0	-0.011	-0.002	83.098	-0.024	-0.024	0.000	0.000	0.000	0.000
368	A	561	CYS	0	-0.051	0.004	80.284	-0.046	-0.046	0.000	0.000	0.000	0.000
369	A	562	ASP	-1	-0.692	-0.814	82.356	-3.823	-3.823	0.000	0.000	0.000	0.000
370	A	563	ILE	0	-0.044	0.003	84.580	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	564	LEU	0	-0.052	-0.028	79.469	-0.014	-0.014	0.000	0.000	0.000	0.000
372	A	565	TRP	0	0.041	-0.007	73.560	-0.056	-0.056	0.000	0.000	0.000	0.000
373	A	566	SER	0	-0.014	0.001	80.556	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	567	ASP	-1	-0.742	-0.849	79.899	-4.108	-4.108	0.000	0.000	0.000	0.000
375	A	568	PRO	0	-0.030	-0.004	83.224	0.050	0.050	0.000	0.000	0.000	0.000
376	A	569	LEU	0	0.018	0.006	84.049	-0.044	-0.044	0.000	0.000	0.000	0.000
377	A	570	GLU	-1	-0.950	-0.974	80.215	-4.027	-4.027	0.000	0.000	0.000	0.000
378	A	571	ASP	-1	-0.937	-0.972	83.860	-3.705	-3.705	0.000	0.000	0.000	0.000
379	A	572	PHE	0	-0.016	-0.003	87.114	0.064	0.064	0.000	0.000	0.000	0.000
380	A	573	GLY	0	-0.076	-0.057	89.088	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	574	ASN	0	-0.066	-0.034	89.710	0.084	0.084	0.000	0.000	0.000	0.000
382	A	575	GLU	-1	-0.720	-0.845	90.557	-3.536	-3.536	0.000	0.000	0.000	0.000
383	A	576	LYS	1	0.919	0.940	92.159	3.395	3.395	0.000	0.000	0.000	0.000
384	A	577	THR	0	-0.018	0.010	90.066	0.036	0.036	0.000	0.000	0.000	0.000
385	A	578	GLN	0	0.016	-0.012	89.639	-0.013	-0.013	0.000	0.000	0.000	0.000
386	A	579	GLU	-1	-0.899	-0.932	92.462	-3.419	-3.419	0.000	0.000	0.000	0.000
387	A	580	HIS	0	-0.071	-0.014	93.119	-0.053	-0.053	0.000	0.000	0.000	0.000
388	A	581	PHE	0	0.050	0.003	89.091	-0.029	-0.029	0.000	0.000	0.000	0.000
389	A	582	THR	0	-0.002	0.007	87.070	0.002	0.002	0.000	0.000	0.000	0.000
390	A	583	HIS	0	0.025	0.009	79.873	0.010	0.010	0.000	0.000	0.000	0.000
391	A	584	ASN	0	0.031	0.027	79.582	-0.055	-0.055	0.000	0.000	0.000	0.000
392	A	585	THR	0	-0.004	-0.010	78.412	-0.056	-0.056	0.000	0.000	0.000	0.000
393	A	586	VAL	0	-0.005	0.017	74.778	-0.074	-0.074	0.000	0.000	0.000	0.000
394	A	587	ARG	1	0.769	0.840	74.826	4.171	4.171	0.000	0.000	0.000	0.000
395	A	588	GLY	0	-0.024	-0.010	75.562	-0.056	-0.056	0.000	0.000	0.000	0.000
396	A	589	CYS	0	-0.067	-0.012	77.081	0.000	0.000	0.000	0.000	0.000	0.000
397	A	590	SER	0	0.013	-0.030	79.636	0.051	0.051	0.000	0.000	0.000	0.000
398	A	591	TYR	0	-0.005	-0.012	82.583	-0.012	-0.012	0.000	0.000	0.000	0.000
399	A	592	PHE	0	-0.018	-0.008	80.317	-0.034	-0.034	0.000	0.000	0.000	0.000
400	A	593	TYR	0	0.000	-0.019	85.506	0.060	0.060	0.000	0.000	0.000	0.000
401	A	594	SER	0	0.022	-0.026	88.506	-0.019	-0.019	0.000	0.000	0.000	0.000
402	A	595	TYR	0	-0.038	-0.060	91.248	0.033	0.033	0.000	0.000	0.000	0.000
403	A	596	PRO	0	0.006	-0.004	93.616	0.028	0.028	0.000	0.000	0.000	0.000
404	A	597	ALA	0	0.044	0.041	92.786	0.029	0.029	0.000	0.000	0.000	0.000
405	A	598	VAL	0	-0.017	-0.011	91.114	0.014	0.014	0.000	0.000	0.000	0.000
406	A	599	CYS	0	-0.066	-0.042	94.286	0.023	0.023	0.000	0.000	0.000	0.000
407	A	600	ASP	-1	-0.860	-0.908	97.817	-3.230	-3.230	0.000	0.000	0.000	0.000
408	A	601	PHE	0	0.027	0.012	94.785	0.024	0.024	0.000	0.000	0.000	0.000
409	A	602	LEU	0	-0.049	-0.023	95.020	0.014	0.014	0.000	0.000	0.000	0.000
410	A	603	GLN	0	-0.046	-0.025	98.320	0.018	0.018	0.000	0.000	0.000	0.000
411	A	604	HIS	0	-0.026	-0.004	100.492	0.042	0.042	0.000	0.000	0.000	0.000
412	A	605	ASN	0	-0.039	-0.035	98.286	0.018	0.018	0.000	0.000	0.000	0.000
413	A	606	ASN	0	-0.082	-0.022	100.727	0.020	0.020	0.000	0.000	0.000	0.000
414	A	607	LEU	0	-0.029	-0.008	95.682	-0.012	-0.012	0.000	0.000	0.000	0.000
415	A	608	LEU	0	-0.054	-0.028	96.955	0.018	0.018	0.000	0.000	0.000	0.000
416	A	609	SER	0	-0.054	-0.062	92.762	-0.021	-0.021	0.000	0.000	0.000	0.000
417	A	610	ILE	0	0.011	0.014	88.909	0.006	0.006	0.000	0.000	0.000	0.000
418	A	611	LEU	0	-0.041	-0.023	87.519	-0.024	-0.024	0.000	0.000	0.000	0.000
419	A	612	ARG	1	0.755	0.840	81.449	3.937	3.937	0.000	0.000	0.000	0.000
420	A	613	ALA	0	-0.050	-0.024	79.545	-0.014	-0.014	0.000	0.000	0.000	0.000
421	A	614	HIS	0	0.025	0.028	76.514	0.006	0.006	0.000	0.000	0.000	0.000
422	A	615	GLU	-1	-0.795	-0.875	76.505	-4.095	-4.095	0.000	0.000	0.000	0.000
423	A	616	ALA	0	0.008	0.009	73.168	0.037	0.037	0.000	0.000	0.000	0.000
424	A	617	GLN	0	-0.047	-0.035	75.225	0.057	0.057	0.000	0.000	0.000	0.000
425	A	618	ASP	-1	-0.854	-0.924	74.954	-4.326	-4.326	0.000	0.000	0.000	0.000
426	A	619	ALA	0	-0.008	-0.001	76.112	-0.018	-0.018	0.000	0.000	0.000	0.000
427	A	620	GLY	0	0.045	0.029	77.515	0.041	0.041	0.000	0.000	0.000	0.000
428	A	621	TYR	0	-0.040	-0.035	78.376	0.039	0.039	0.000	0.000	0.000	0.000
429	A	622	ARG	1	0.945	0.983	81.825	3.901	3.901	0.000	0.000	0.000	0.000
430	A	623	MET	0	-0.025	0.003	84.023	0.029	0.029	0.000	0.000	0.000	0.000
431	A	624	TYR	0	0.049	0.031	83.348	-0.019	-0.019	0.000	0.000	0.000	0.000
432	A	625	ARG	1	0.888	0.954	89.553	3.405	3.405	0.000	0.000	0.000	0.000
433	A	626	LYS	1	0.907	0.970	93.031	3.394	3.394	0.000	0.000	0.000	0.000
434	A	627	SER	0	0.095	0.060	95.918	0.018	0.018	0.000	0.000	0.000	0.000
435	A	628	GLN	0	-0.023	-0.024	98.598	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	629	THR	0	0.013	0.014	101.787	0.018	0.018	0.000	0.000	0.000	0.000
437	A	630	THR	0	0.042	0.018	99.201	0.015	0.015	0.000	0.000	0.000	0.000
438	A	631	GLY	0	0.020	0.027	99.999	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	632	PHE	0	0.007	-0.010	92.829	-0.031	-0.031	0.000	0.000	0.000	0.000
440	A	633	PRO	0	-0.014	-0.016	91.531	0.017	0.017	0.000	0.000	0.000	0.000
441	A	634	SER	0	0.023	0.017	93.317	-0.009	-0.009	0.000	0.000	0.000	0.000
442	A	635	LEU	0	0.031	0.024	87.000	0.001	0.001	0.000	0.000	0.000	0.000
443	A	636	ILE	0	-0.029	-0.028	86.136	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	637	THR	0	0.013	0.019	81.014	-0.015	-0.015	0.000	0.000	0.000	0.000
445	A	638	ILE	0	-0.052	-0.030	81.174	0.004	0.004	0.000	0.000	0.000	0.000
446	A	639	PHE	0	0.043	0.014	72.543	-0.023	-0.023	0.000	0.000	0.000	0.000
447	A	640	SER	0	-0.023	-0.030	76.606	0.013	0.013	0.000	0.000	0.000	0.000
448	A	641	ALA	0	0.034	0.033	71.172	-0.025	-0.025	0.000	0.000	0.000	0.000
449	A	642	PRO	0	-0.037	-0.003	70.624	0.007	0.007	0.000	0.000	0.000	0.000
450	A	643	ASN	0	-0.046	-0.032	64.717	-0.041	-0.041	0.000	0.000	0.000	0.000
451	A	644	TYR	0	0.044	0.033	67.026	-0.098	-0.098	0.000	0.000	0.000	0.000
452	A	645	LEU	0	-0.009	-0.017	63.934	-0.036	-0.036	0.000	0.000	0.000	0.000
453	A	646	ASP	-1	-0.847	-0.897	61.731	-5.282	-5.282	0.000	0.000	0.000	0.000
454	A	647	VAL	0	-0.032	-0.014	61.688	-0.030	-0.030	0.000	0.000	0.000	0.000
455	A	648	TYR	0	-0.047	-0.036	64.471	0.061	0.061	0.000	0.000	0.000	0.000
456	A	649	ASN	0	-0.049	-0.031	67.627	-0.006	-0.006	0.000	0.000	0.000	0.000
457	A	650	ASN	0	0.004	0.024	69.127	-0.019	-0.019	0.000	0.000	0.000	0.000
458	A	651	LYS	1	0.894	0.945	72.213	4.210	4.210	0.000	0.000	0.000	0.000
459	A	652	ALA	0	0.017	0.036	74.579	0.001	0.001	0.000	0.000	0.000	0.000
460	A	653	ALA	0	-0.014	-0.029	76.191	0.039	0.039	0.000	0.000	0.000	0.000
461	A	654	VAL	0	0.002	0.015	79.750	-0.026	-0.026	0.000	0.000	0.000	0.000
462	A	655	LEU	0	0.010	0.011	82.178	0.031	0.031	0.000	0.000	0.000	0.000
463	A	656	LYS	1	0.829	0.906	84.633	3.800	3.800	0.000	0.000	0.000	0.000
464	A	657	TYR	0	-0.019	-0.029	88.093	0.028	0.028	0.000	0.000	0.000	0.000
465	A	658	GLU	-1	-0.879	-0.961	91.631	-3.529	-3.529	0.000	0.000	0.000	0.000
466	A	659	ASN	0	-0.016	-0.008	94.081	0.026	0.026	0.000	0.000	0.000	0.000
467	A	660	ASN	0	-0.012	0.000	97.494	0.023	0.023	0.000	0.000	0.000	0.000
468	A	661	VAL	0	-0.008	0.001	93.123	0.007	0.007	0.000	0.000	0.000	0.000
469	A	662	MET	0	-0.007	0.001	89.904	-0.030	-0.030	0.000	0.000	0.000	0.000
470	A	663	ASN	0	-0.009	0.002	88.064	-0.024	-0.024	0.000	0.000	0.000	0.000
471	A	664	ILE	0	0.027	0.017	83.877	-0.024	-0.024	0.000	0.000	0.000	0.000
472	A	665	ARG	1	0.920	0.967	80.784	3.927	3.927	0.000	0.000	0.000	0.000
473	A	666	GLN	0	0.004	-0.016	79.193	-0.030	-0.030	0.000	0.000	0.000	0.000
474	A	667	PHE	0	-0.077	-0.041	74.001	0.018	0.018	0.000	0.000	0.000	0.000
475	A	668	ASN	0	0.032	0.011	72.182	0.009	0.009	0.000	0.000	0.000	0.000
476	A	669	CYS	0	0.034	0.019	68.031	0.012	0.012	0.000	0.000	0.000	0.000
477	A	670	SER	0	-0.032	-0.015	68.485	0.024	0.024	0.000	0.000	0.000	0.000
478	A	671	PRO	0	-0.031	-0.023	63.359	-0.049	-0.049	0.000	0.000	0.000	0.000
479	A	672	HIS	1	0.808	0.883	61.081	5.248	5.248	0.000	0.000	0.000	0.000
480	A	673	PRO	0	-0.029	0.000	58.412	-0.057	-0.057	0.000	0.000	0.000	0.000
481	A	674	TYR	0	0.006	0.009	52.350	0.115	0.115	0.000	0.000	0.000	0.000
482	A	675	TRP	0	0.040	0.008	54.963	-0.069	-0.069	0.000	0.000	0.000	0.000
483	A	676	LEU	0	0.014	0.025	48.715	0.036	0.036	0.000	0.000	0.000	0.000
484	A	677	PRO	0	0.020	-0.002	52.563	0.095	0.095	0.000	0.000	0.000	0.000
485	A	678	ASN	0	0.002	-0.007	54.155	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	679	PHE	0	-0.028	-0.014	55.306	-0.007	-0.007	0.000	0.000	0.000	0.000
487	A	680	MET	0	-0.040	0.006	49.123	-0.089	-0.089	0.000	0.000	0.000	0.000
488	A	681	ASP	-1	-0.731	-0.864	46.167	-6.970	-6.970	0.000	0.000	0.000	0.000
489	A	682	VAL	0	0.030	0.007	44.366	-0.064	-0.064	0.000	0.000	0.000	0.000
490	A	683	PHE	0	0.020	0.024	40.401	-0.158	-0.158	0.000	0.000	0.000	0.000
491	A	684	THR	0	-0.031	-0.035	42.822	-0.128	-0.128	0.000	0.000	0.000	0.000
492	A	685	TRP	0	-0.023	-0.028	44.924	-0.045	-0.045	0.000	0.000	0.000	0.000
493	A	686	SER	0	-0.026	-0.011	41.225	-0.102	-0.102	0.000	0.000	0.000	0.000
494	A	687	LEU	0	0.022	0.004	38.695	-0.188	-0.188	0.000	0.000	0.000	0.000
495	A	688	PRO	0	0.005	0.007	38.970	-0.229	-0.229	0.000	0.000	0.000	0.000
496	A	689	PHE	0	0.046	0.024	38.979	-0.167	-0.167	0.000	0.000	0.000	0.000
497	A	690	VAL	0	0.021	-0.002	34.965	-0.215	-0.215	0.000	0.000	0.000	0.000
498	A	691	GLY	0	0.018	0.010	35.121	-0.288	-0.288	0.000	0.000	0.000	0.000
499	A	692	GLU	-1	-0.898	-0.927	34.901	-8.203	-8.203	0.000	0.000	0.000	0.000
500	A	693	LYS	1	0.808	0.894	35.100	8.080	8.080	0.000	0.000	0.000	0.000
501	A	694	VAL	0	0.010	0.006	30.395	-0.294	-0.294	0.000	0.000	0.000	0.000
502	A	695	THR	0	-0.043	-0.035	30.240	-0.431	-0.431	0.000	0.000	0.000	0.000
503	A	696	GLU	-1	-0.878	-0.939	31.093	-8.909	-8.909	0.000	0.000	0.000	0.000
504	A	697	MET	0	-0.013	0.010	25.535	-0.079	-0.079	0.000	0.000	0.000	0.000
505	A	698	LEU	0	-0.015	-0.009	24.769	-0.437	-0.437	0.000	0.000	0.000	0.000
506	A	699	VAL	0	-0.024	-0.016	26.950	-0.286	-0.286	0.000	0.000	0.000	0.000
507	A	700	ASN	0	-0.069	-0.038	28.841	0.241	0.241	0.000	0.000	0.000	0.000
508	A	701	VAL	0	-0.011	0.001	22.307	-0.343	-0.343	0.000	0.000	0.000	0.000
509	A	702	LEU	0	-0.036	-0.019	24.628	-0.393	-0.393	0.000	0.000	0.000	0.000
510	A	703	ASN	-1	-0.879	-0.943	23.809	-12.893	-12.893	0.000	0.000	0.000	0.000
511	A	793	PHE	1	0.808	0.906	67.670	4.727	4.727	0.000	0.000	0.000	0.000
512	A	794	GLU	-1	-0.742	-0.886	68.801	-4.575	-4.575	0.000	0.000	0.000	0.000
513	A	795	GLU	-1	-0.870	-0.939	68.374	-4.531	-4.531	0.000	0.000	0.000	0.000
514	A	796	ALA	0	-0.011	0.007	66.429	-0.053	-0.053	0.000	0.000	0.000	0.000
515	A	797	LYS	1	0.991	0.994	67.388	4.272	4.272	0.000	0.000	0.000	0.000
516	A	798	GLY	0	-0.001	-0.001	69.392	0.029	0.029	0.000	0.000	0.000	0.000
517	A	799	LEU	0	-0.040	-0.021	62.481	-0.027	-0.027	0.000	0.000	0.000	0.000
518	A	800	ASP	-1	-0.732	-0.851	65.800	-4.867	-4.867	0.000	0.000	0.000	0.000
519	A	801	ARG	1	0.861	0.921	67.456	4.727	4.727	0.000	0.000	0.000	0.000
520	A	802	ILE	0	-0.021	-0.004	64.917	0.057	0.057	0.000	0.000	0.000	0.000
521	A	803	ASN	0	-0.043	-0.039	64.139	-0.024	-0.024	0.000	0.000	0.000	0.000
522	A	804	GLU	-1	-0.883	-0.923	68.150	-4.458	-4.458	0.000	0.000	0.000	0.000
523	A	805	ARG	1	0.874	0.939	70.835	4.506	4.506	0.000	0.000	0.000	0.000
524	A	806	MET	0	-0.002	0.000	71.560	-0.028	-0.028	0.000	0.000	0.000	0.000
525	A	807	PRO	0	0.002	0.006	68.094	-0.014	-0.014	0.000	0.000	0.000	0.000
526	A	808	PRO	0	-0.011	0.000	67.139	0.075	0.075	0.000	0.000	0.000	0.000
527	A	809	ARG	1	0.922	0.962	69.674	4.210	4.210	0.000	0.000	0.000	0.000
528	A	810	ARG	0	0.060	0.039	67.440	0.331	0.331	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:163:SER)