FMO DATABASE

FMODB ID: YNVY2

Calculation Name: 1PXY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PXY

Chain ID: A

ChEMBL ID:

UniProt ID: Q7G188

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	470
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8962248.163906
FMO2-HF: Nuclear repulsion	8774829.593451
FMO2-HF: Total energy	-187418.570455
FMO2-MP2: Total energy	-187965.642224

3D Structure

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:124:SER)

Summations of interaction energy for fragment #1(A:124: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.
1.102	3.373	0	-0.929	-1.342	0.001

Interaction energy analysis for fragmet #1(A:124:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.002

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	126	LYS	1	0.833	0.919	3.476	-1.786	0.145	0.003	-0.882	-1.053	0.001
4	A	127	GLY	0	0.040	0.032	4.424	0.427	0.584	-0.001	-0.025	-0.131	0.000
5	A	128	PRO	0	0.041	0.011	4.734	0.698	0.813	-0.001	-0.013	-0.101	0.000
6	A	129	PHE	0	-0.006	-0.007	7.230	0.495	0.495	0.000	0.000	0.000	0.000
7	A	130	VAL	0	-0.001	0.011	8.919	0.234	0.234	0.000	0.000	0.000	0.000
8	A	131	GLN	0	0.040	0.020	10.261	0.207	0.207	0.000	0.000	0.000	0.000
9	A	132	HIS	0	0.012	0.019	11.728	0.049	0.049	0.000	0.000	0.000	0.000
10	A	133	ILE	0	0.000	-0.010	12.714	0.094	0.094	0.000	0.000	0.000	0.000
11	A	134	ASN	0	-0.008	-0.012	14.141	0.099	0.099	0.000	0.000	0.000	0.000
12	A	135	ARG	1	0.783	0.862	15.808	0.358	0.358	0.000	0.000	0.000	0.000
13	A	136	TYR	0	-0.003	0.003	16.917	0.025	0.025	0.000	0.000	0.000	0.000
14	A	137	LEU	0	-0.013	-0.004	18.690	0.030	0.030	0.000	0.000	0.000	0.000
15	A	138	GLY	0	0.046	0.032	20.375	0.023	0.023	0.000	0.000	0.000	0.000
16	A	139	ASP	-1	-0.821	-0.914	21.785	-0.131	-0.131	0.000	0.000	0.000	0.000
17	A	140	ASP	-1	-0.772	-0.854	24.044	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	141	PRO	0	-0.054	-0.039	25.831	0.005	0.005	0.000	0.000	0.000	0.000
19	A	142	PHE	0	-0.039	-0.008	24.760	0.006	0.006	0.000	0.000	0.000	0.000
20	A	143	LEU	0	0.013	-0.024	20.507	0.007	0.007	0.000	0.000	0.000	0.000
21	A	144	LYS	1	0.867	0.939	22.567	0.073	0.073	0.000	0.000	0.000	0.000
22	A	145	GLN	0	-0.007	0.018	24.557	0.001	0.001	0.000	0.000	0.000	0.000
23	A	146	PHE	0	-0.064	-0.042	20.883	0.015	0.015	0.000	0.000	0.000	0.000
24	A	147	LEU	0	-0.038	0.011	17.196	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	148	PRO	0	-0.008	-0.004	16.820	0.005	0.005	0.000	0.000	0.000	0.000
26	A	149	LEU	0	-0.009	-0.018	13.875	0.035	0.035	0.000	0.000	0.000	0.000
27	A	150	ASP	-1	-0.751	-0.884	12.661	-0.145	-0.145	0.000	0.000	0.000	0.000
28	A	151	PRO	0	-0.031	-0.008	8.317	0.051	0.051	0.000	0.000	0.000	0.000
29	A	152	HIS	0	0.011	0.007	8.022	0.066	0.066	0.000	0.000	0.000	0.000
30	A	153	SER	0	-0.027	-0.021	9.568	0.175	0.175	0.000	0.000	0.000	0.000
31	A	154	ASN	0	0.021	-0.005	10.021	0.077	0.077	0.000	0.000	0.000	0.000
32	A	155	GLN	0	0.071	0.035	11.987	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	156	LEU	0	0.023	0.022	9.630	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	157	TYR	0	-0.011	-0.020	7.422	0.007	0.007	0.000	0.000	0.000	0.000
35	A	158	GLU	-1	-0.803	-0.885	13.895	0.191	0.191	0.000	0.000	0.000	0.000
36	A	159	LEU	0	0.000	0.006	16.793	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	160	VAL	0	-0.027	-0.011	15.238	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	161	LYS	1	0.836	0.920	17.663	-0.215	-0.215	0.000	0.000	0.000	0.000
39	A	162	ASP	-1	-0.770	-0.873	20.503	0.054	0.054	0.000	0.000	0.000	0.000
40	A	163	GLY	0	0.023	0.013	21.430	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	164	VAL	0	-0.007	-0.014	22.199	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	165	LEU	0	0.003	0.018	16.021	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	166	LEU	0	0.066	0.013	15.097	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	167	CYS	0	-0.070	-0.021	19.157	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	168	LYS	1	0.848	0.897	22.112	0.043	0.043	0.000	0.000	0.000	0.000
46	A	169	LEU	0	-0.003	-0.003	14.762	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	170	ILE	0	-0.006	-0.007	19.437	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	171	ASN	0	-0.043	-0.045	21.160	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	172	VAL	0	-0.029	-0.014	19.398	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	173	ALA	0	-0.050	-0.020	18.736	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	174	VAL	0	-0.004	-0.013	20.577	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	175	PRO	0	0.033	0.032	24.188	0.016	0.016	0.000	0.000	0.000	0.000
53	A	176	GLY	0	-0.009	0.001	26.985	0.003	0.003	0.000	0.000	0.000	0.000
54	A	177	THR	0	-0.062	-0.034	24.998	0.007	0.007	0.000	0.000	0.000	0.000
55	A	178	ILE	0	-0.062	-0.034	24.547	0.009	0.009	0.000	0.000	0.000	0.000
56	A	179	ASP	-1	-0.761	-0.861	28.736	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	180	GLU	-1	-0.784	-0.892	26.484	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	181	ARG	1	0.796	0.879	30.224	0.028	0.028	0.000	0.000	0.000	0.000
59	A	182	ALA	0	-0.008	-0.002	31.854	0.004	0.004	0.000	0.000	0.000	0.000
60	A	183	ILE	0	-0.040	-0.002	26.250	0.006	0.006	0.000	0.000	0.000	0.000
61	A	184	ASN	0	-0.057	-0.020	29.544	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	185	THR	0	0.038	0.011	28.043	0.004	0.004	0.000	0.000	0.000	0.000
63	A	186	LYS	1	0.832	0.906	29.887	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	187	ARG	1	0.920	0.936	29.302	0.009	0.009	0.000	0.000	0.000	0.000
65	A	188	VAL	0	0.024	0.022	29.006	0.004	0.004	0.000	0.000	0.000	0.000
66	A	189	LEU	0	-0.025	0.003	26.968	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	190	ASN	0	-0.014	-0.013	29.992	0.004	0.004	0.000	0.000	0.000	0.000
68	A	191	PRO	0	0.051	0.016	29.053	0.001	0.001	0.000	0.000	0.000	0.000
69	A	192	TRP	0	0.038	0.016	29.300	0.004	0.004	0.000	0.000	0.000	0.000
70	A	193	GLU	-1	-0.761	-0.869	30.642	0.023	0.023	0.000	0.000	0.000	0.000
71	A	194	ARG	1	0.825	0.899	24.089	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	195	ASN	0	0.050	0.038	26.024	0.008	0.008	0.000	0.000	0.000	0.000
73	A	196	GLU	-1	-0.849	-0.916	27.257	0.021	0.021	0.000	0.000	0.000	0.000
74	A	197	ASN	0	0.005	-0.002	25.178	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	198	HIS	0	0.002	0.002	20.579	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	199	THR	0	-0.044	-0.027	23.694	0.002	0.002	0.000	0.000	0.000	0.000
77	A	200	LEU	0	-0.018	-0.002	26.358	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	201	CYS	0	-0.021	0.010	20.587	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	202	LEU	0	0.037	0.008	19.969	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	203	ASN	0	-0.045	-0.031	22.695	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	204	SER	0	-0.024	-0.029	24.390	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	205	ALA	0	0.024	0.009	19.636	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	206	LYS	1	0.877	0.938	21.551	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	207	ALA	0	-0.040	-0.017	23.624	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	208	VAL	0	0.007	0.010	20.744	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	209	GLY	0	-0.010	-0.005	21.830	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	210	CYS	0	-0.047	0.000	17.517	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	211	SER	0	0.009	0.005	16.973	0.015	0.015	0.000	0.000	0.000	0.000
89	A	212	VAL	0	0.030	0.001	16.902	0.020	0.020	0.000	0.000	0.000	0.000
90	A	213	VAL	0	0.006	-0.003	18.998	0.011	0.011	0.000	0.000	0.000	0.000
91	A	214	ASN	0	-0.040	-0.008	15.720	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	215	ILE	0	-0.022	-0.007	15.003	0.028	0.028	0.000	0.000	0.000	0.000
93	A	216	GLY	0	0.043	0.027	19.070	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	217	THR	0	-0.031	-0.055	20.791	0.016	0.016	0.000	0.000	0.000	0.000
95	A	218	GLN	0	0.060	0.015	22.103	0.004	0.004	0.000	0.000	0.000	0.000
96	A	219	ASP	-1	-0.799	-0.883	17.120	0.200	0.200	0.000	0.000	0.000	0.000
97	A	220	LEU	0	-0.022	-0.006	16.059	0.043	0.043	0.000	0.000	0.000	0.000
98	A	221	ALA	0	-0.022	-0.007	18.339	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	222	GLU	-1	-0.845	-0.900	18.445	0.194	0.194	0.000	0.000	0.000	0.000
100	A	223	GLY	0	0.004	0.017	15.814	0.012	0.012	0.000	0.000	0.000	0.000
101	A	224	ARG	1	0.778	0.838	13.706	-0.136	-0.136	0.000	0.000	0.000	0.000
102	A	225	PRO	0	0.052	0.030	8.562	0.001	0.001	0.000	0.000	0.000	0.000
103	A	226	HIS	0	0.032	0.004	8.410	0.256	0.256	0.000	0.000	0.000	0.000
104	A	227	LEU	0	-0.005	0.002	9.433	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	228	VAL	0	0.009	0.008	11.181	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	229	LEU	0	-0.021	-0.011	4.766	-0.160	-0.092	-0.001	-0.009	-0.057	0.000
107	A	230	GLY	0	0.036	0.025	8.740	-0.204	-0.204	0.000	0.000	0.000	0.000
108	A	231	LEU	0	-0.007	-0.001	10.321	-0.136	-0.136	0.000	0.000	0.000	0.000
109	A	232	ILE	0	0.007	-0.005	10.544	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	233	SER	0	0.012	0.009	8.002	-0.128	-0.128	0.000	0.000	0.000	0.000
111	A	234	GLN	0	-0.060	-0.033	10.254	-0.117	-0.117	0.000	0.000	0.000	0.000
112	A	235	LEU	0	0.044	0.020	13.734	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	236	ILE	0	0.002	0.008	11.610	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	237	LYS	1	0.869	0.935	13.244	0.376	0.376	0.000	0.000	0.000	0.000
115	A	238	ILE	0	-0.019	-0.018	14.915	0.010	0.010	0.000	0.000	0.000	0.000
116	A	239	GLN	0	0.059	0.042	17.529	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	240	LEU	0	-0.025	-0.002	14.975	0.004	0.004	0.000	0.000	0.000	0.000
118	A	241	LEU	0	-0.057	-0.037	17.261	0.009	0.009	0.000	0.000	0.000	0.000
119	A	242	ALA	0	0.060	0.040	20.445	0.022	0.022	0.000	0.000	0.000	0.000
120	A	243	ASP	-1	-0.809	-0.911	23.156	-0.129	-0.129	0.000	0.000	0.000	0.000
121	A	244	LEU	0	-0.088	-0.049	22.274	0.010	0.010	0.000	0.000	0.000	0.000
122	A	245	ASN	0	-0.085	-0.059	26.079	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	246	LEU	0	-0.021	-0.007	28.666	0.009	0.009	0.000	0.000	0.000	0.000
124	A	247	LYS	1	0.841	0.958	26.847	0.150	0.150	0.000	0.000	0.000	0.000
125	A	248	LYS	1	0.902	0.945	31.600	0.093	0.093	0.000	0.000	0.000	0.000
126	A	266	LEU	0	0.049	0.013	31.434	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	267	ARG	1	0.950	0.980	30.776	0.069	0.069	0.000	0.000	0.000	0.000
128	A	268	LEU	0	-0.027	-0.021	27.478	0.000	0.000	0.000	0.000	0.000	0.000
129	A	269	PRO	0	0.081	0.031	22.569	0.000	0.000	0.000	0.000	0.000	0.000
130	A	270	PRO	0	0.094	0.058	21.418	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	271	GLU	-1	-0.752	-0.869	16.932	-0.300	-0.300	0.000	0.000	0.000	0.000
132	A	272	LYS	1	0.875	0.918	19.663	0.225	0.225	0.000	0.000	0.000	0.000
133	A	273	VAL	0	-0.034	-0.010	24.280	0.011	0.011	0.000	0.000	0.000	0.000
134	A	274	LEU	0	0.006	0.024	20.244	0.013	0.013	0.000	0.000	0.000	0.000
135	A	275	LEU	0	0.043	0.029	21.587	0.009	0.009	0.000	0.000	0.000	0.000
136	A	276	LYS	1	0.916	0.966	24.721	0.113	0.113	0.000	0.000	0.000	0.000
137	A	277	TRP	0	-0.052	-0.025	24.495	0.010	0.010	0.000	0.000	0.000	0.000
138	A	278	MET	0	0.058	0.038	22.796	0.006	0.006	0.000	0.000	0.000	0.000
139	A	279	ASN	0	-0.026	-0.041	26.909	0.015	0.015	0.000	0.000	0.000	0.000
140	A	280	PHE	0	-0.047	-0.022	29.492	0.012	0.012	0.000	0.000	0.000	0.000
141	A	281	HIS	1	0.845	0.938	29.369	0.134	0.134	0.000	0.000	0.000	0.000
142	A	282	LEU	0	0.040	0.023	26.411	0.007	0.007	0.000	0.000	0.000	0.000
143	A	283	LYS	1	0.938	0.962	30.994	0.099	0.099	0.000	0.000	0.000	0.000
144	A	284	LYS	1	0.890	0.951	34.325	0.091	0.091	0.000	0.000	0.000	0.000
145	A	285	GLY	0	0.067	0.045	33.352	0.004	0.004	0.000	0.000	0.000	0.000
146	A	286	GLY	0	0.002	0.013	34.421	0.001	0.001	0.000	0.000	0.000	0.000
147	A	287	TYR	0	0.029	0.013	26.160	0.005	0.005	0.000	0.000	0.000	0.000
148	A	288	LYS	1	0.874	0.918	32.314	0.081	0.081	0.000	0.000	0.000	0.000
149	A	289	LYS	1	0.857	0.933	25.656	0.135	0.135	0.000	0.000	0.000	0.000
150	A	290	THR	0	-0.044	-0.018	28.406	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	291	VAL	0	-0.016	-0.010	23.193	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	292	SER	0	-0.084	-0.058	24.007	0.004	0.004	0.000	0.000	0.000	0.000
153	A	293	ASN	0	-0.053	-0.039	18.969	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	294	PHE	0	0.032	-0.003	16.071	0.012	0.012	0.000	0.000	0.000	0.000
155	A	295	SER	0	0.063	0.025	15.040	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	296	ALA	0	0.033	0.018	16.690	0.012	0.012	0.000	0.000	0.000	0.000
157	A	297	ASP	-1	-0.767	-0.873	19.821	-0.152	-0.152	0.000	0.000	0.000	0.000
158	A	298	LEU	0	-0.064	-0.038	17.886	0.009	0.009	0.000	0.000	0.000	0.000
159	A	299	LYS	1	0.910	0.974	16.730	0.150	0.150	0.000	0.000	0.000	0.000
160	A	300	ASP	-1	-0.772	-0.871	19.319	-0.137	-0.137	0.000	0.000	0.000	0.000
161	A	301	ALA	0	0.048	0.024	20.646	0.011	0.011	0.000	0.000	0.000	0.000
162	A	302	GLN	0	0.019	0.011	22.027	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	303	ALA	0	-0.038	-0.016	23.310	0.004	0.004	0.000	0.000	0.000	0.000
164	A	304	TYR	0	0.009	-0.028	16.928	0.003	0.003	0.000	0.000	0.000	0.000
165	A	305	ALA	0	0.090	0.051	23.542	0.005	0.005	0.000	0.000	0.000	0.000
166	A	306	PHE	0	-0.015	-0.007	26.408	0.009	0.009	0.000	0.000	0.000	0.000
167	A	307	LEU	0	-0.061	-0.032	23.890	0.007	0.007	0.000	0.000	0.000	0.000
168	A	308	LEU	0	0.034	0.009	22.840	0.005	0.005	0.000	0.000	0.000	0.000
169	A	309	ASN	0	0.032	0.004	27.224	0.013	0.013	0.000	0.000	0.000	0.000
170	A	310	VAL	0	-0.074	-0.024	30.518	0.008	0.008	0.000	0.000	0.000	0.000
171	A	311	LEU	0	-0.091	-0.040	27.149	0.005	0.005	0.000	0.000	0.000	0.000
172	A	312	ALA	0	0.035	0.020	28.963	0.002	0.002	0.000	0.000	0.000	0.000
173	A	313	PRO	0	0.033	0.035	30.973	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	314	GLU	-1	-0.801	-0.886	32.979	-0.106	-0.106	0.000	0.000	0.000	0.000
175	A	315	HIS	0	-0.014	-0.018	29.492	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	316	CYS	0	-0.037	-0.006	30.158	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	317	ASP	-1	-0.777	-0.887	29.349	-0.100	-0.100	0.000	0.000	0.000	0.000
178	A	318	PRO	0	0.012	0.015	30.987	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	319	ALA	0	0.052	0.037	29.694	0.002	0.002	0.000	0.000	0.000	0.000
180	A	320	THR	0	-0.066	-0.056	26.554	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	321	LEU	0	-0.063	-0.027	28.829	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	322	ASP	-1	-0.862	-0.925	31.843	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	323	ALA	0	-0.023	0.018	26.565	0.004	0.004	0.000	0.000	0.000	0.000
184	A	324	LYS	1	0.774	0.875	28.506	0.071	0.071	0.000	0.000	0.000	0.000
185	A	325	ASP	-1	-0.815	-0.917	22.516	-0.098	-0.098	0.000	0.000	0.000	0.000
186	A	326	PRO	0	-0.039	-0.030	21.004	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	327	LEU	0	0.024	0.009	16.622	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	328	GLU	-1	-0.793	-0.885	20.294	-0.098	-0.098	0.000	0.000	0.000	0.000
189	A	329	ARG	1	0.801	0.890	23.518	0.111	0.111	0.000	0.000	0.000	0.000
190	A	330	ALA	0	-0.017	-0.012	18.288	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	331	GLU	-1	-0.877	-0.943	18.037	-0.277	-0.277	0.000	0.000	0.000	0.000
192	A	332	LEU	0	0.006	0.018	20.505	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	333	VAL	0	-0.029	-0.014	20.253	0.000	0.000	0.000	0.000	0.000	0.000
194	A	334	LEU	0	-0.021	-0.011	16.097	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	335	SER	0	-0.002	-0.005	20.201	0.000	0.000	0.000	0.000	0.000	0.000
196	A	336	HIS	0	-0.093	-0.047	23.193	0.004	0.004	0.000	0.000	0.000	0.000
197	A	337	ALA	0	0.014	-0.018	21.071	0.005	0.005	0.000	0.000	0.000	0.000
198	A	338	GLU	-1	-0.782	-0.837	20.574	-0.262	-0.262	0.000	0.000	0.000	0.000
199	A	339	ARG	1	0.788	0.882	23.209	0.133	0.133	0.000	0.000	0.000	0.000
200	A	340	MET	0	-0.051	-0.014	25.291	0.010	0.010	0.000	0.000	0.000	0.000
201	A	341	ASN	0	-0.044	-0.023	25.176	0.008	0.008	0.000	0.000	0.000	0.000
202	A	342	CYS	0	-0.037	0.019	20.833	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	343	LYS	1	0.886	0.944	19.110	0.179	0.179	0.000	0.000	0.000	0.000
204	A	344	ARG	1	0.804	0.891	16.217	0.276	0.276	0.000	0.000	0.000	0.000
205	A	345	TYR	0	-0.043	-0.056	10.454	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	346	LEU	0	-0.049	0.010	10.948	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	347	THR	0	0.012	-0.033	10.998	0.168	0.168	0.000	0.000	0.000	0.000
208	A	348	ALA	0	0.048	0.006	13.288	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	349	GLU	-1	-0.890	-0.951	11.665	-0.081	-0.081	0.000	0.000	0.000	0.000
210	A	350	GLU	-1	-0.813	-0.891	8.572	-1.063	-1.063	0.000	0.000	0.000	0.000
211	A	351	ILE	0	-0.049	-0.012	11.521	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	352	VAL	0	0.017	0.017	15.129	0.020	0.020	0.000	0.000	0.000	0.000
213	A	353	GLU	-1	-0.880	-0.934	12.315	-0.062	-0.062	0.000	0.000	0.000	0.000
214	A	354	GLY	0	-0.088	-0.032	13.540	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	355	SER	0	0.043	0.010	8.254	0.006	0.006	0.000	0.000	0.000	0.000
216	A	356	SER	0	0.009	0.001	11.034	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	357	THR	0	-0.034	-0.019	7.490	0.165	0.165	0.000	0.000	0.000	0.000
218	A	358	LEU	0	0.050	0.027	6.871	0.067	0.067	0.000	0.000	0.000	0.000
219	A	359	ASN	0	0.028	0.018	11.214	0.162	0.162	0.000	0.000	0.000	0.000
220	A	360	LEU	0	-0.061	-0.018	14.170	0.067	0.067	0.000	0.000	0.000	0.000
221	A	361	ALA	0	0.015	0.003	13.204	0.065	0.065	0.000	0.000	0.000	0.000
222	A	362	PHE	0	0.058	0.034	15.078	0.063	0.063	0.000	0.000	0.000	0.000
223	A	363	VAL	0	0.005	-0.016	16.743	0.058	0.058	0.000	0.000	0.000	0.000
224	A	364	ALA	0	-0.029	-0.017	18.250	0.039	0.039	0.000	0.000	0.000	0.000
225	A	365	GLN	0	0.001	-0.015	16.668	0.000	0.000	0.000	0.000	0.000	0.000
226	A	366	ILE	0	0.013	0.009	20.288	0.031	0.031	0.000	0.000	0.000	0.000
227	A	367	PHE	0	-0.066	-0.045	23.048	0.030	0.030	0.000	0.000	0.000	0.000
228	A	368	HIS	0	-0.048	-0.051	21.204	0.031	0.031	0.000	0.000	0.000	0.000
229	A	369	GLU	-1	-0.890	-0.931	24.033	-0.176	-0.176	0.000	0.000	0.000	0.000
230	A	370	ARG	1	0.795	0.867	25.885	0.146	0.146	0.000	0.000	0.000	0.000
231	A	371	ASN	0	0.060	0.039	28.537	0.008	0.008	0.000	0.000	0.000	0.000
232	A	372	GLY	0	0.071	0.034	29.419	0.003	0.003	0.000	0.000	0.000	0.000
233	A	373	LEU	0	-0.053	-0.022	31.640	0.005	0.005	0.000	0.000	0.000	0.000
234	A	374	ASN	0	0.064	0.044	34.789	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	388	ASP	-1	-0.907	-0.961	42.779	-0.041	-0.041	0.000	0.000	0.000	0.000
236	A	389	VAL	0	0.058	0.031	39.126	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	390	GLU	-1	-0.871	-0.940	38.973	-0.035	-0.035	0.000	0.000	0.000	0.000
238	A	391	THR	0	-0.050	-0.032	38.518	0.001	0.001	0.000	0.000	0.000	0.000
239	A	392	CYS	0	-0.027	-0.029	33.878	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	393	ARG	1	0.772	0.855	34.202	0.033	0.033	0.000	0.000	0.000	0.000
241	A	394	ASP	-1	-0.848	-0.926	34.545	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	395	GLU	-1	-0.841	-0.905	30.837	-0.057	-0.057	0.000	0.000	0.000	0.000
243	A	396	ARG	1	0.917	0.951	29.417	0.044	0.044	0.000	0.000	0.000	0.000
244	A	397	CYS	0	-0.057	-0.024	30.128	0.003	0.003	0.000	0.000	0.000	0.000
245	A	398	TYR	0	-0.017	-0.048	31.421	0.004	0.004	0.000	0.000	0.000	0.000
246	A	399	ARG	1	0.873	0.938	25.262	0.073	0.073	0.000	0.000	0.000	0.000
247	A	400	LEU	0	-0.039	-0.013	25.239	0.001	0.001	0.000	0.000	0.000	0.000
248	A	401	TRP	0	0.008	0.017	27.007	0.005	0.005	0.000	0.000	0.000	0.000
249	A	402	ILE	0	0.041	0.014	27.899	0.005	0.005	0.000	0.000	0.000	0.000
250	A	403	ASN	0	-0.024	-0.012	23.484	0.008	0.008	0.000	0.000	0.000	0.000
251	A	404	SER	0	-0.065	-0.041	23.645	0.006	0.006	0.000	0.000	0.000	0.000
252	A	405	LEU	0	-0.046	-0.020	25.754	0.007	0.007	0.000	0.000	0.000	0.000
253	A	406	GLY	0	0.009	0.015	24.514	0.003	0.003	0.000	0.000	0.000	0.000
254	A	407	ILE	0	-0.070	-0.016	25.146	0.002	0.002	0.000	0.000	0.000	0.000
255	A	408	ASP	-1	-0.848	-0.909	23.448	0.012	0.012	0.000	0.000	0.000	0.000
256	A	409	SER	0	-0.106	-0.086	23.074	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	410	TYR	0	-0.049	-0.031	21.057	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	411	VAL	0	-0.056	-0.028	23.516	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	412	ASN	0	-0.025	-0.025	23.098	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	413	ASN	0	-0.033	-0.041	25.828	0.002	0.002	0.000	0.000	0.000	0.000
261	A	414	VAL	0	0.046	0.023	29.649	0.002	0.002	0.000	0.000	0.000	0.000
262	A	415	PHE	0	-0.044	-0.027	32.114	0.004	0.004	0.000	0.000	0.000	0.000
263	A	416	GLU	-1	-0.831	-0.913	31.845	-0.048	-0.048	0.000	0.000	0.000	0.000
264	A	417	ASP	-1	-0.784	-0.880	27.763	-0.065	-0.065	0.000	0.000	0.000	0.000
265	A	418	VAL	0	0.018	0.013	30.648	0.003	0.003	0.000	0.000	0.000	0.000
266	A	419	ARG	1	0.786	0.896	33.477	0.045	0.045	0.000	0.000	0.000	0.000
267	A	420	ASN	0	-0.045	-0.039	31.248	0.005	0.005	0.000	0.000	0.000	0.000
268	A	421	GLY	0	0.055	-0.001	35.202	0.003	0.003	0.000	0.000	0.000	0.000
269	A	422	TRP	0	-0.004	-0.009	29.112	0.002	0.002	0.000	0.000	0.000	0.000
270	A	423	ILE	0	0.054	0.027	28.179	0.003	0.003	0.000	0.000	0.000	0.000
271	A	424	LEU	0	0.015	-0.002	31.510	0.002	0.002	0.000	0.000	0.000	0.000
272	A	425	LEU	0	-0.039	-0.004	34.774	0.002	0.002	0.000	0.000	0.000	0.000
273	A	426	GLU	-1	-0.722	-0.837	27.899	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	427	VAL	0	-0.022	-0.009	31.617	0.003	0.003	0.000	0.000	0.000	0.000
275	A	428	LEU	0	-0.026	-0.016	33.270	0.002	0.002	0.000	0.000	0.000	0.000
276	A	429	ASP	-1	-0.796	-0.902	34.054	0.007	0.007	0.000	0.000	0.000	0.000
277	A	430	LYS	1	0.786	0.878	27.036	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	431	VAL	0	-0.056	-0.021	33.129	0.002	0.002	0.000	0.000	0.000	0.000
279	A	432	SER	0	-0.028	-0.019	35.989	0.001	0.001	0.000	0.000	0.000	0.000
280	A	433	PRO	0	0.032	0.020	35.478	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	434	SER	0	-0.032	-0.009	37.336	0.001	0.001	0.000	0.000	0.000	0.000
282	A	435	SER	0	-0.059	-0.020	39.080	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	436	VAL	0	-0.034	-0.010	36.615	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	437	ASN	0	0.012	0.003	38.855	0.002	0.002	0.000	0.000	0.000	0.000
285	A	438	TRP	0	0.020	-0.029	32.978	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	439	LYS	1	0.928	0.981	37.615	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	440	HIS	0	-0.059	-0.023	40.083	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	441	ALA	0	0.018	0.012	36.826	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	442	SER	0	-0.020	-0.008	36.038	0.001	0.001	0.000	0.000	0.000	0.000
290	A	443	LYS	1	0.972	0.986	26.567	0.025	0.025	0.000	0.000	0.000	0.000
291	A	444	PRO	0	0.003	0.018	28.552	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	445	PRO	0	0.028	0.008	27.595	0.001	0.001	0.000	0.000	0.000	0.000
293	A	446	ILE	0	0.014	0.016	30.231	0.003	0.003	0.000	0.000	0.000	0.000
294	A	447	LYS	1	0.981	0.987	34.062	0.033	0.033	0.000	0.000	0.000	0.000
295	A	448	MET	0	0.022	-0.006	36.212	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	449	PRO	0	0.045	0.017	39.298	0.000	0.000	0.000	0.000	0.000	0.000
297	A	450	PHE	0	0.049	0.023	41.316	0.000	0.000	0.000	0.000	0.000	0.000
298	A	451	ARG	1	0.907	0.917	38.128	0.016	0.016	0.000	0.000	0.000	0.000
299	A	452	LYS	1	0.897	0.982	35.685	0.036	0.036	0.000	0.000	0.000	0.000
300	A	453	VAL	0	0.037	0.015	38.988	0.001	0.001	0.000	0.000	0.000	0.000
301	A	454	GLU	-1	-0.832	-0.888	40.516	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	455	ASN	0	0.026	0.009	35.580	0.004	0.004	0.000	0.000	0.000	0.000
303	A	456	CYS	0	-0.031	0.009	39.210	0.001	0.001	0.000	0.000	0.000	0.000
304	A	457	ASN	0	0.018	-0.008	40.847	0.001	0.001	0.000	0.000	0.000	0.000
305	A	458	GLN	0	-0.055	-0.018	40.449	0.002	0.002	0.000	0.000	0.000	0.000
306	A	459	VAL	0	0.030	0.014	38.167	0.001	0.001	0.000	0.000	0.000	0.000
307	A	460	ILE	0	-0.016	-0.009	41.008	0.001	0.001	0.000	0.000	0.000	0.000
308	A	461	LYS	1	0.914	0.973	44.358	0.006	0.006	0.000	0.000	0.000	0.000
309	A	462	ILE	0	0.059	0.033	40.647	0.001	0.001	0.000	0.000	0.000	0.000
310	A	463	GLY	0	0.036	0.019	43.508	0.001	0.001	0.000	0.000	0.000	0.000
311	A	464	LYS	1	0.895	0.956	44.262	0.012	0.012	0.000	0.000	0.000	0.000
312	A	465	GLN	0	-0.046	-0.027	46.403	0.000	0.000	0.000	0.000	0.000	0.000
313	A	466	LEU	0	-0.026	-0.007	41.601	0.001	0.001	0.000	0.000	0.000	0.000
314	A	467	LYS	1	0.874	0.941	46.171	0.003	0.003	0.000	0.000	0.000	0.000
315	A	468	PHE	0	0.014	0.018	41.361	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	469	SER	0	-0.018	-0.011	47.069	0.000	0.000	0.000	0.000	0.000	0.000
317	A	470	LEU	0	0.002	-0.013	44.371	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	471	VAL	0	0.020	-0.001	48.554	0.000	0.000	0.000	0.000	0.000	0.000
319	A	472	ASN	0	-0.027	-0.025	50.814	0.000	0.000	0.000	0.000	0.000	0.000
320	A	473	VAL	0	0.009	0.036	46.884	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	474	ALA	0	-0.012	-0.016	47.552	0.002	0.002	0.000	0.000	0.000	0.000
322	A	475	GLY	0	0.021	-0.001	43.643	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	476	ASN	0	-0.020	-0.026	42.872	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	477	ASP	-1	-0.750	-0.870	43.752	-0.023	-0.023	0.000	0.000	0.000	0.000
325	A	478	ILE	0	0.014	0.004	38.166	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	479	VAL	0	0.005	0.009	39.149	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	480	GLN	0	-0.033	-0.021	39.927	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	481	GLY	0	0.015	0.029	39.141	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	482	ASN	0	-0.040	-0.039	39.979	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	483	LYS	1	0.929	0.955	36.665	0.048	0.048	0.000	0.000	0.000	0.000
331	A	484	LYS	1	0.985	1.000	40.806	0.025	0.025	0.000	0.000	0.000	0.000
332	A	485	LEU	0	0.007	0.008	42.259	0.001	0.001	0.000	0.000	0.000	0.000
333	A	486	ILE	0	-0.005	-0.002	36.520	0.001	0.001	0.000	0.000	0.000	0.000
334	A	487	LEU	0	0.022	0.012	37.268	0.001	0.001	0.000	0.000	0.000	0.000
335	A	488	GLY	0	0.003	0.006	39.804	0.002	0.002	0.000	0.000	0.000	0.000
336	A	489	LEU	0	-0.016	-0.007	39.679	0.002	0.002	0.000	0.000	0.000	0.000
337	A	490	LEU	0	0.016	0.006	34.453	0.002	0.002	0.000	0.000	0.000	0.000
338	A	491	TRP	0	0.033	0.021	37.883	0.002	0.002	0.000	0.000	0.000	0.000
339	A	492	GLN	0	-0.060	-0.030	40.064	0.003	0.003	0.000	0.000	0.000	0.000
340	A	493	LEU	0	0.019	0.013	36.828	0.002	0.002	0.000	0.000	0.000	0.000
341	A	494	MET	0	-0.001	0.013	34.040	0.002	0.002	0.000	0.000	0.000	0.000
342	A	495	ARG	1	0.814	0.865	37.549	0.009	0.009	0.000	0.000	0.000	0.000
343	A	496	PHE	0	0.026	0.004	40.179	0.002	0.002	0.000	0.000	0.000	0.000
344	A	497	HIS	0	0.080	0.033	32.929	0.001	0.001	0.000	0.000	0.000	0.000
345	A	498	MET	0	-0.034	-0.003	37.569	0.002	0.002	0.000	0.000	0.000	0.000
346	A	499	LEU	0	-0.020	-0.014	38.961	0.002	0.002	0.000	0.000	0.000	0.000
347	A	500	GLN	0	0.019	-0.020	40.072	0.001	0.001	0.000	0.000	0.000	0.000
348	A	501	LEU	0	-0.016	0.003	34.756	0.002	0.002	0.000	0.000	0.000	0.000
349	A	502	LEU	0	-0.025	-0.017	39.023	0.002	0.002	0.000	0.000	0.000	0.000
350	A	503	LYN	0	-0.012	0.031	42.018	0.001	0.001	0.000	0.000	0.000	0.000
351	A	504	SER	0	-0.041	-0.029	39.681	0.002	0.002	0.000	0.000	0.000	0.000
352	A	505	LEU	0	-0.011	-0.003	38.856	0.002	0.002	0.000	0.000	0.000	0.000
353	A	506	ARG	0	0.080	0.054	42.746	0.001	0.001	0.000	0.000	0.000	0.000
354	A	507	SER	0	0.003	-0.011	46.094	0.001	0.001	0.000	0.000	0.000	0.000
355	A	508	ARG	1	0.856	0.928	42.451	-0.019	-0.019	0.000	0.000	0.000	0.000
356	A	509	THR	0	0.000	0.000	43.794	0.002	0.002	0.000	0.000	0.000	0.000
357	A	510	LEU	0	-0.033	-0.017	45.436	0.000	0.000	0.000	0.000	0.000	0.000
358	A	511	GLY	0	0.013	-0.008	46.216	0.000	0.000	0.000	0.000	0.000	0.000
359	A	512	LYN	0	-0.051	-0.030	48.105	0.000	0.000	0.000	0.000	0.000	0.000
360	A	513	GLU	-1	-0.962	-0.979	48.981	0.003	0.003	0.000	0.000	0.000	0.000
361	A	514	MET	0	-0.019	0.027	45.144	0.000	0.000	0.000	0.000	0.000	0.000
362	A	515	THR	0	-0.020	-0.039	47.998	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	516	ASP	-1	-0.783	-0.883	47.216	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	517	ALA	0	0.032	0.011	48.288	0.000	0.000	0.000	0.000	0.000	0.000
365	A	518	ASP	-1	-0.792	-0.869	48.825	0.002	0.002	0.000	0.000	0.000	0.000
366	A	519	ILE	0	-0.015	-0.014	44.151	0.001	0.001	0.000	0.000	0.000	0.000
367	A	520	LEU	0	-0.028	0.011	47.191	0.000	0.000	0.000	0.000	0.000	0.000
368	A	521	SER	0	0.037	0.020	49.647	0.000	0.000	0.000	0.000	0.000	0.000
369	A	522	TRP	0	-0.016	-0.018	43.297	0.000	0.000	0.000	0.000	0.000	0.000
370	A	523	ALA	0	0.037	0.018	46.485	0.000	0.000	0.000	0.000	0.000	0.000
371	A	524	ASN	0	0.002	-0.001	47.970	0.000	0.000	0.000	0.000	0.000	0.000
372	A	525	ARG	1	0.915	0.958	50.871	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	526	LYS	1	0.878	0.944	45.436	-0.007	-0.007	0.000	0.000	0.000	0.000
374	A	527	VAL	0	0.026	0.022	47.972	0.001	0.001	0.000	0.000	0.000	0.000
375	A	528	ARG	1	0.891	0.934	49.857	0.000	0.000	0.000	0.000	0.000	0.000
376	A	529	THR	0	-0.074	-0.043	49.828	0.001	0.001	0.000	0.000	0.000	0.000
377	A	530	MET	0	0.000	0.031	47.039	0.001	0.001	0.000	0.000	0.000	0.000
378	A	531	GLY	0	0.012	0.007	51.531	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	532	ARG	1	0.874	0.943	50.437	0.003	0.003	0.000	0.000	0.000	0.000
380	A	533	LYS	1	0.981	0.966	54.209	0.002	0.002	0.000	0.000	0.000	0.000
381	A	534	LEU	0	-0.004	0.030	49.693	0.000	0.000	0.000	0.000	0.000	0.000
382	A	535	GLN	0	-0.041	-0.034	52.784	0.002	0.002	0.000	0.000	0.000	0.000
383	A	536	ILE	0	-0.013	0.003	48.239	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	537	GLU	-1	-0.869	-0.932	52.565	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	538	SER	0	-0.032	-0.028	51.584	0.000	0.000	0.000	0.000	0.000	0.000
386	A	539	PHE	0	0.035	-0.010	46.062	0.000	0.000	0.000	0.000	0.000	0.000
387	A	540	LYS	1	0.981	0.983	47.144	0.014	0.014	0.000	0.000	0.000	0.000
388	A	541	ASP	-1	-0.815	-0.863	49.784	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	542	LYS	1	1.040	0.997	49.958	0.014	0.014	0.000	0.000	0.000	0.000
390	A	543	SER	0	-0.002	-0.007	50.571	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	544	LEU	0	-0.034	-0.008	45.724	0.000	0.000	0.000	0.000	0.000	0.000
392	A	545	SER	0	-0.009	0.006	45.717	0.000	0.000	0.000	0.000	0.000	0.000
393	A	546	SER	0	-0.011	-0.013	45.521	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	547	GLY	0	0.035	0.012	43.496	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	548	LEU	0	0.036	0.002	44.208	0.002	0.002	0.000	0.000	0.000	0.000
396	A	549	PHE	0	0.029	0.019	46.163	0.002	0.002	0.000	0.000	0.000	0.000
397	A	550	PHE	0	0.043	0.012	41.482	0.001	0.001	0.000	0.000	0.000	0.000
398	A	551	LEU	0	0.034	0.027	40.409	0.002	0.002	0.000	0.000	0.000	0.000
399	A	552	ASN	0	-0.020	-0.033	43.264	0.003	0.003	0.000	0.000	0.000	0.000
400	A	553	LEU	0	-0.040	-0.004	43.145	0.002	0.002	0.000	0.000	0.000	0.000
401	A	554	LEU	0	0.001	-0.009	37.965	0.002	0.002	0.000	0.000	0.000	0.000
402	A	555	TRP	0	0.018	0.018	41.483	0.002	0.002	0.000	0.000	0.000	0.000
403	A	556	ALA	0	0.012	-0.006	43.458	0.001	0.001	0.000	0.000	0.000	0.000
404	A	557	VAL	0	-0.083	-0.032	39.944	0.001	0.001	0.000	0.000	0.000	0.000
405	A	558	GLU	-1	-0.808	-0.900	37.565	0.019	0.019	0.000	0.000	0.000	0.000
406	A	559	PRO	0	0.008	0.009	40.403	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	560	ARG	1	0.845	0.910	35.839	-0.022	-0.022	0.000	0.000	0.000	0.000
408	A	561	VAL	0	-0.011	0.003	35.053	0.000	0.000	0.000	0.000	0.000	0.000
409	A	562	VAL	0	-0.044	-0.017	37.438	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	563	ASN	0	0.059	0.038	38.552	0.001	0.001	0.000	0.000	0.000	0.000
411	A	564	TRP	0	0.047	-0.019	40.816	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	565	ASN	0	-0.042	-0.017	42.473	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	566	LEU	0	-0.044	-0.005	36.965	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	567	VAL	0	-0.062	-0.012	40.943	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	568	THR	0	-0.001	-0.002	43.281	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	569	LYS	1	0.822	0.893	45.634	0.017	0.017	0.000	0.000	0.000	0.000
417	A	570	GLY	0	-0.013	-0.020	47.233	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	571	GLU	-1	-0.829	-0.885	48.776	-0.016	-0.016	0.000	0.000	0.000	0.000
419	A	572	THR	0	0.044	-0.003	47.510	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	573	ASP	-1	-0.836	-0.916	45.475	-0.026	-0.026	0.000	0.000	0.000	0.000
421	A	574	ASP	-1	-0.885	-0.940	42.864	-0.034	-0.034	0.000	0.000	0.000	0.000
422	A	575	GLU	-1	-0.783	-0.876	42.270	-0.021	-0.021	0.000	0.000	0.000	0.000
423	A	576	LYS	1	0.784	0.888	43.119	0.024	0.024	0.000	0.000	0.000	0.000
424	A	577	ARG	1	0.865	0.904	33.958	0.044	0.044	0.000	0.000	0.000	0.000
425	A	578	LEU	0	0.011	0.026	37.757	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	579	ASN	0	-0.008	-0.014	38.510	0.001	0.001	0.000	0.000	0.000	0.000
427	A	580	ALA	0	-0.002	0.001	38.952	0.002	0.002	0.000	0.000	0.000	0.000
428	A	581	THR	0	-0.019	-0.029	33.389	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	582	TYR	0	0.019	0.023	34.292	0.001	0.001	0.000	0.000	0.000	0.000
430	A	583	ILE	0	-0.032	-0.004	35.588	0.003	0.003	0.000	0.000	0.000	0.000
431	A	584	VAL	0	0.003	0.003	31.864	0.003	0.003	0.000	0.000	0.000	0.000
432	A	585	SER	0	0.017	0.006	31.214	0.002	0.002	0.000	0.000	0.000	0.000
433	A	586	VAL	0	-0.004	-0.007	31.879	0.005	0.005	0.000	0.000	0.000	0.000
434	A	587	ALA	0	0.021	0.003	34.243	0.004	0.004	0.000	0.000	0.000	0.000
435	A	588	ARG	1	0.867	0.938	28.187	0.025	0.025	0.000	0.000	0.000	0.000
436	A	589	LYS	1	0.817	0.904	29.802	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	590	LEU	0	-0.019	-0.001	30.845	0.006	0.006	0.000	0.000	0.000	0.000
438	A	591	GLY	0	0.032	0.016	30.434	0.004	0.004	0.000	0.000	0.000	0.000
439	A	592	CYS	0	-0.089	-0.020	30.894	0.000	0.000	0.000	0.000	0.000	0.000
440	A	593	SER	0	0.042	0.032	28.658	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	594	VAL	0	-0.025	-0.008	30.138	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	595	PHE	0	0.072	0.025	26.761	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	596	LEU	0	-0.015	0.008	31.629	-0.005	-0.005	0.000	0.000	0.000	0.000
444	A	597	LEU	0	-0.012	0.002	32.529	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	598	PRO	0	0.030	0.006	33.575	0.003	0.003	0.000	0.000	0.000	0.000
446	A	599	GLU	-1	-0.719	-0.861	36.033	-0.040	-0.040	0.000	0.000	0.000	0.000
447	A	600	ASP	-1	-0.819	-0.892	37.114	-0.030	-0.030	0.000	0.000	0.000	0.000
448	A	601	ILE	0	-0.056	-0.030	38.067	0.003	0.003	0.000	0.000	0.000	0.000
449	A	602	VAL	0	-0.010	0.001	41.154	0.002	0.002	0.000	0.000	0.000	0.000
450	A	603	GLU	-1	-0.802	-0.873	42.397	-0.032	-0.032	0.000	0.000	0.000	0.000
451	A	604	VAL	0	-0.068	-0.019	44.572	0.001	0.001	0.000	0.000	0.000	0.000
452	A	605	ASN	0	0.030	0.006	40.200	0.003	0.003	0.000	0.000	0.000	0.000
453	A	606	GLN	0	0.002	-0.026	42.749	0.002	0.002	0.000	0.000	0.000	0.000
454	A	607	LYS	1	0.915	0.973	41.402	0.021	0.021	0.000	0.000	0.000	0.000
455	A	608	MET	0	0.039	0.022	37.305	0.001	0.001	0.000	0.000	0.000	0.000
456	A	609	ILE	0	-0.004	0.020	39.745	0.002	0.002	0.000	0.000	0.000	0.000
457	A	610	LEU	0	-0.036	0.015	42.241	0.002	0.002	0.000	0.000	0.000	0.000
458	A	611	ILE	0	0.035	0.005	36.549	0.002	0.002	0.000	0.000	0.000	0.000
459	A	612	LEU	0	0.002	0.011	37.006	0.002	0.002	0.000	0.000	0.000	0.000
460	A	613	THR	0	-0.001	-0.025	38.668	0.002	0.002	0.000	0.000	0.000	0.000
461	A	614	ALA	0	-0.006	-0.006	40.349	0.002	0.002	0.000	0.000	0.000	0.000
462	A	615	SER	0	0.065	0.018	35.310	0.003	0.003	0.000	0.000	0.000	0.000
463	A	616	ILE	0	-0.042	-0.032	37.527	0.003	0.003	0.000	0.000	0.000	0.000
464	A	617	MET	0	-0.032	0.001	39.416	0.002	0.002	0.000	0.000	0.000	0.000
465	A	618	TYR	0	0.021	-0.002	34.626	0.002	0.002	0.000	0.000	0.000	0.000
466	A	619	TRP	0	0.039	0.019	31.182	0.003	0.003	0.000	0.000	0.000	0.000
467	A	620	SER	0	0.001	0.003	37.306	0.002	0.002	0.000	0.000	0.000	0.000
468	A	621	LEU	0	-0.082	-0.041	40.732	0.001	0.001	0.000	0.000	0.000	0.000
469	A	622	GLN	0	0.034	0.025	35.853	0.001	0.001	0.000	0.000	0.000	0.000
470	A	623	ARG	1	0.791	0.903	34.688	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:124:SER)