FMO DATABASE

FMODB ID: 164QZ

Calculation Name: 4E68-A-Xray372

Preferred Name: Signal transducer and activator of transcription 3

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4E68

Chain ID: A

ChEMBL ID: CHEMBL5402

UniProt ID: P42227

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptH
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	559
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10913793.092642
FMO2-HF: Nuclear repulsion	10686117.880305
FMO2-HF: Total energy	-227675.212337
FMO2-MP2: Total energy	-228329.685133

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:136:VAL)

Summations of interaction energy for fragment #1(A:136:VAL)

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.
-4.673	-2.176	0.036	-1.066	-1.468	-0.004

Interaction energy analysis for fragmet #1(A:136:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.024

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	138	THR	0	0.050	0.038	3.263	-2.273	0.128	0.037	-1.062	-1.377	-0.004
4	A	139	GLU	-1	-0.866	-0.955	5.312	-0.477	-0.381	-0.001	-0.004	-0.091	0.000
5	A	140	LYS	1	0.885	0.914	8.188	0.768	0.768	0.000	0.000	0.000	0.000
6	A	141	GLN	0	-0.049	-0.050	5.711	-0.340	-0.340	0.000	0.000	0.000	0.000
7	A	142	GLN	0	-0.014	0.005	5.218	0.558	0.558	0.000	0.000	0.000	0.000
8	A	143	MET	0	0.005	0.000	9.238	0.208	0.208	0.000	0.000	0.000	0.000
9	A	144	LEU	0	-0.010	0.017	12.030	0.097	0.097	0.000	0.000	0.000	0.000
10	A	145	GLU	-1	-0.880	-0.937	11.010	0.328	0.328	0.000	0.000	0.000	0.000
11	A	146	GLN	0	-0.002	0.005	13.099	0.057	0.057	0.000	0.000	0.000	0.000
12	A	147	HIS	0	0.001	-0.010	15.112	0.008	0.008	0.000	0.000	0.000	0.000
13	A	148	LEU	0	-0.016	-0.013	15.228	0.032	0.032	0.000	0.000	0.000	0.000
14	A	149	GLN	0	-0.021	-0.009	14.449	0.019	0.019	0.000	0.000	0.000	0.000
15	A	150	ASP	-1	-0.868	-0.934	18.765	-0.073	-0.073	0.000	0.000	0.000	0.000
16	A	151	VAL	0	-0.069	-0.042	21.036	0.007	0.007	0.000	0.000	0.000	0.000
17	A	152	ARG	1	0.916	0.971	20.950	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	153	LYS	1	0.898	0.940	22.833	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	154	ARG	1	0.962	0.982	24.739	0.043	0.043	0.000	0.000	0.000	0.000
20	A	155	VAL	0	-0.014	0.015	26.247	0.000	0.000	0.000	0.000	0.000	0.000
21	A	156	GLN	0	0.007	-0.008	24.285	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	157	ASP	-1	-0.840	-0.922	28.697	0.014	0.014	0.000	0.000	0.000	0.000
23	A	158	LEU	0	-0.025	-0.028	30.579	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	159	GLU	-1	-0.845	-0.915	31.574	0.053	0.053	0.000	0.000	0.000	0.000
25	A	160	GLN	0	0.013	0.011	33.031	0.003	0.003	0.000	0.000	0.000	0.000
26	A	161	LYS	1	0.839	0.902	34.745	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	162	MET	0	-0.005	0.009	36.039	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	163	LYS	1	0.951	0.989	37.441	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	164	VAL	0	-0.042	-0.032	39.085	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	165	VAL	0	0.012	-0.003	40.696	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	166	GLU	-1	-0.925	-0.962	41.906	0.035	0.035	0.000	0.000	0.000	0.000
32	A	167	ASN	0	0.038	0.020	42.542	0.001	0.001	0.000	0.000	0.000	0.000
33	A	168	LEU	0	-0.009	0.011	45.317	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	169	GLN	0	-0.018	-0.015	46.608	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	170	ASP	-1	-0.900	-0.949	47.196	0.028	0.028	0.000	0.000	0.000	0.000
36	A	171	ASP	-1	-0.919	-0.964	49.562	0.020	0.020	0.000	0.000	0.000	0.000
37	A	172	PHE	0	-0.068	-0.050	51.181	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	173	ASP	-1	-0.919	-0.962	52.173	0.018	0.018	0.000	0.000	0.000	0.000
39	A	174	PHE	0	-0.001	-0.005	53.879	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	175	ASN	0	-0.004	-0.023	55.260	0.000	0.000	0.000	0.000	0.000	0.000
41	A	176	TYR	0	-0.016	0.000	57.002	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	177	LYS	1	0.908	0.954	55.758	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	178	THR	0	-0.012	-0.003	59.441	0.000	0.000	0.000	0.000	0.000	0.000
44	A	179	LEU	0	-0.032	-0.017	61.543	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	180	LYS	1	0.976	0.975	63.233	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	181	SER	0	-0.090	-0.020	64.135	0.000	0.000	0.000	0.000	0.000	0.000
47	A	182	GLN	0	0.003	-0.009	66.277	0.000	0.000	0.000	0.000	0.000	0.000
48	A	183	GLY	0	-0.054	-0.003	68.393	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	184	ASP	-1	-0.994	-0.994	69.396	0.009	0.009	0.000	0.000	0.000	0.000
50	A	194	SER	0	0.048	0.009	71.102	0.000	0.000	0.000	0.000	0.000	0.000
51	A	195	VAL	0	0.049	0.024	69.247	0.000	0.000	0.000	0.000	0.000	0.000
52	A	196	THR	0	0.001	0.017	66.124	0.000	0.000	0.000	0.000	0.000	0.000
53	A	197	ARG	1	0.996	0.976	65.213	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	198	GLN	0	-0.031	-0.011	60.803	0.000	0.000	0.000	0.000	0.000	0.000
55	A	199	LYS	1	1.006	1.006	59.380	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	200	MET	0	0.065	0.049	60.007	0.001	0.001	0.000	0.000	0.000	0.000
57	A	201	GLN	0	0.007	0.001	58.572	0.000	0.000	0.000	0.000	0.000	0.000
58	A	202	GLN	0	-0.007	-0.019	55.011	0.000	0.000	0.000	0.000	0.000	0.000
59	A	203	LEU	0	-0.008	-0.003	55.528	0.000	0.000	0.000	0.000	0.000	0.000
60	A	204	GLU	-1	-0.915	-0.964	55.483	0.001	0.001	0.000	0.000	0.000	0.000
61	A	205	GLN	0	-0.020	-0.019	53.497	0.000	0.000	0.000	0.000	0.000	0.000
62	A	206	MET	0	-0.012	0.012	51.212	0.000	0.000	0.000	0.000	0.000	0.000
63	A	207	LEU	0	0.016	0.025	50.339	0.000	0.000	0.000	0.000	0.000	0.000
64	A	208	THR	0	-0.008	-0.006	50.246	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	209	ALA	0	-0.004	0.001	47.308	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	210	LEU	0	0.008	-0.004	46.152	0.000	0.000	0.000	0.000	0.000	0.000
67	A	211	ASP	-1	-0.770	-0.845	45.663	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	212	GLN	0	0.017	0.004	42.248	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	213	MET	0	-0.028	-0.012	41.770	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	214	ARG	1	0.874	0.926	40.883	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	215	ARG	1	0.823	0.906	41.321	0.008	0.008	0.000	0.000	0.000	0.000
72	A	216	SER	0	-0.033	0.005	37.795	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	217	ILE	0	0.027	0.010	36.783	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	218	VAL	0	0.004	0.005	36.299	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	219	SER	0	-0.057	-0.020	36.892	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	220	GLU	-1	-0.887	-0.964	32.507	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	221	LEU	0	0.004	0.007	31.924	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	222	ALA	0	0.001	0.005	32.000	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	223	GLY	0	0.011	0.003	31.090	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	224	LEU	0	-0.023	-0.020	26.100	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	225	LEU	0	0.007	-0.003	27.409	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	226	SER	0	0.036	0.021	28.281	0.000	0.000	0.000	0.000	0.000	0.000
83	A	227	ALA	0	-0.037	0.002	24.149	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	228	MET	0	-0.037	-0.026	23.733	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	229	GLU	-1	-0.870	-0.946	23.674	-0.044	-0.044	0.000	0.000	0.000	0.000
86	A	230	TYR	0	-0.057	-0.016	20.503	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	231	VAL	0	0.048	0.013	18.300	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	232	GLN	0	0.008	-0.004	19.080	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	233	LYS	1	0.972	0.992	20.024	0.091	0.091	0.000	0.000	0.000	0.000
90	A	234	THR	0	0.013	0.022	15.281	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	235	LEU	0	-0.030	-0.024	14.547	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	236	THR	0	-0.057	-0.062	15.818	0.013	0.013	0.000	0.000	0.000	0.000
93	A	237	ASP	-1	-0.915	-0.945	18.088	-0.088	-0.088	0.000	0.000	0.000	0.000
94	A	238	GLU	-1	-0.903	-0.914	15.253	-0.355	-0.355	0.000	0.000	0.000	0.000
95	A	239	GLU	-1	-0.791	-0.886	9.614	-0.740	-0.740	0.000	0.000	0.000	0.000
96	A	240	LEU	0	-0.037	-0.011	12.238	0.039	0.039	0.000	0.000	0.000	0.000
97	A	241	ALA	0	-0.003	-0.001	14.621	0.036	0.036	0.000	0.000	0.000	0.000
98	A	242	ASP	-1	-0.882	-0.938	11.112	-0.520	-0.520	0.000	0.000	0.000	0.000
99	A	243	TRP	0	-0.137	-0.074	10.690	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	244	LYS	1	0.961	0.972	12.271	0.022	0.022	0.000	0.000	0.000	0.000
101	A	245	ARG	1	0.832	0.919	14.421	0.176	0.176	0.000	0.000	0.000	0.000
102	A	246	ARG	1	0.960	0.975	8.384	0.226	0.226	0.000	0.000	0.000	0.000
103	A	247	GLN	0	-0.007	0.007	12.841	0.020	0.020	0.000	0.000	0.000	0.000
104	A	248	GLN	0	-0.022	-0.011	15.216	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	249	ILE	0	0.015	0.010	14.075	0.012	0.012	0.000	0.000	0.000	0.000
106	A	250	ALA	0	0.015	0.015	13.560	0.011	0.011	0.000	0.000	0.000	0.000
107	A	251	CYS	0	-0.093	-0.046	15.465	0.023	0.023	0.000	0.000	0.000	0.000
108	A	252	ILE	0	-0.068	-0.038	18.986	0.004	0.004	0.000	0.000	0.000	0.000
109	A	253	GLY	0	0.058	0.027	18.680	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	254	GLY	0	0.008	0.007	15.513	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	255	PRO	0	-0.027	-0.030	10.825	0.069	0.069	0.000	0.000	0.000	0.000
112	A	256	PRO	0	0.030	0.015	10.697	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	257	ASN	0	-0.064	-0.016	5.175	-0.514	-0.514	0.000	0.000	0.000	0.000
114	A	258	ILE	0	0.088	0.031	8.565	-0.171	-0.171	0.000	0.000	0.000	0.000
115	A	259	CYS	0	-0.040	-0.004	8.288	-0.167	-0.167	0.000	0.000	0.000	0.000
116	A	260	LEU	0	0.040	0.002	9.719	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	261	ASP	-1	-0.838	-0.917	10.700	0.978	0.978	0.000	0.000	0.000	0.000
118	A	262	ARG	1	0.928	0.970	5.746	-1.544	-1.544	0.000	0.000	0.000	0.000
119	A	263	LEU	0	0.062	0.024	10.459	-0.150	-0.150	0.000	0.000	0.000	0.000
120	A	264	GLU	-1	-0.749	-0.836	12.838	0.376	0.376	0.000	0.000	0.000	0.000
121	A	265	ASN	0	0.001	0.010	12.040	-0.139	-0.139	0.000	0.000	0.000	0.000
122	A	266	TRP	0	-0.030	-0.028	8.547	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	267	ILE	0	-0.006	-0.019	15.198	-0.051	-0.051	0.000	0.000	0.000	0.000
124	A	268	THR	0	0.017	-0.009	18.029	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	269	SER	0	0.015	0.031	17.642	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	270	LEU	0	0.007	0.006	19.340	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	271	ALA	0	0.021	0.003	21.219	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	272	GLU	-1	-0.878	-0.943	22.171	0.191	0.191	0.000	0.000	0.000	0.000
129	A	273	SER	0	-0.060	-0.034	22.487	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	274	GLN	0	0.012	-0.007	24.735	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	275	LEU	0	0.004	0.002	27.312	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	276	GLN	0	-0.039	-0.011	28.199	0.003	0.003	0.000	0.000	0.000	0.000
133	A	277	THR	0	0.023	-0.014	28.424	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	278	ARG	1	0.901	0.945	30.944	-0.050	-0.050	0.000	0.000	0.000	0.000
135	A	279	GLN	0	-0.089	-0.056	32.756	0.000	0.000	0.000	0.000	0.000	0.000
136	A	280	GLN	0	0.019	0.025	31.098	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	281	ILE	0	0.006	0.000	34.042	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	282	LYS	1	0.945	0.965	35.992	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	283	LYS	1	0.929	0.987	38.554	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	284	LEU	0	-0.017	-0.018	38.242	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	285	GLU	-1	-0.948	-0.985	41.540	0.021	0.021	0.000	0.000	0.000	0.000
142	A	286	GLU	-1	-0.913	-0.951	42.994	0.036	0.036	0.000	0.000	0.000	0.000
143	A	287	LEU	0	-0.040	-0.023	42.228	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	288	GLN	0	-0.004	-0.005	45.855	0.000	0.000	0.000	0.000	0.000	0.000
145	A	289	GLN	0	-0.033	-0.015	47.301	0.000	0.000	0.000	0.000	0.000	0.000
146	A	290	LYS	1	0.925	0.984	47.871	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	291	VAL	0	-0.010	0.006	49.906	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	292	SER	0	-0.025	-0.029	49.960	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	293	TYR	0	-0.038	-0.041	48.424	0.001	0.001	0.000	0.000	0.000	0.000
150	A	294	LYS	1	0.983	0.982	52.636	0.005	0.005	0.000	0.000	0.000	0.000
151	A	295	GLY	0	0.004	-0.005	50.962	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	296	ASP	-1	-0.760	-0.871	47.203	0.004	0.004	0.000	0.000	0.000	0.000
153	A	297	PRO	0	0.012	0.000	43.556	0.000	0.000	0.000	0.000	0.000	0.000
154	A	298	ILE	0	0.013	-0.006	42.908	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	299	VAL	0	-0.046	-0.027	44.245	0.000	0.000	0.000	0.000	0.000	0.000
156	A	300	GLN	0	-0.080	-0.032	45.080	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	301	HIS	0	0.020	0.013	40.373	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	302	ARG	1	0.984	1.010	40.206	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	303	PRO	0	-0.012	-0.009	39.803	0.002	0.002	0.000	0.000	0.000	0.000
160	A	304	MET	0	0.058	0.033	37.661	0.001	0.001	0.000	0.000	0.000	0.000
161	A	305	LEU	0	-0.027	-0.007	35.422	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	306	GLU	-1	-0.889	-0.974	35.146	0.030	0.030	0.000	0.000	0.000	0.000
163	A	307	GLU	-1	-0.931	-0.957	35.515	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	308	ARG	1	0.875	0.937	32.024	0.031	0.031	0.000	0.000	0.000	0.000
165	A	309	ILE	0	-0.003	0.005	29.074	0.001	0.001	0.000	0.000	0.000	0.000
166	A	310	VAL	0	-0.044	-0.029	30.759	0.008	0.008	0.000	0.000	0.000	0.000
167	A	311	GLU	-1	-0.892	-0.940	30.766	0.004	0.004	0.000	0.000	0.000	0.000
168	A	312	LEU	0	-0.047	-0.018	25.891	0.001	0.001	0.000	0.000	0.000	0.000
169	A	313	PHE	0	0.094	0.045	26.587	0.005	0.005	0.000	0.000	0.000	0.000
170	A	314	ARG	1	0.856	0.919	27.415	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	315	ASN	0	-0.003	-0.020	26.261	0.009	0.009	0.000	0.000	0.000	0.000
172	A	316	LEU	0	-0.040	-0.001	20.443	0.000	0.000	0.000	0.000	0.000	0.000
173	A	317	MET	0	-0.008	-0.013	23.210	0.020	0.020	0.000	0.000	0.000	0.000
174	A	318	LYS	1	0.914	0.956	24.784	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	319	SER	0	-0.043	-0.011	20.892	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	320	ALA	0	-0.002	0.010	20.166	0.010	0.010	0.000	0.000	0.000	0.000
177	A	321	PHE	0	-0.027	0.011	21.081	0.034	0.034	0.000	0.000	0.000	0.000
178	A	322	VAL	0	0.004	-0.003	17.887	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	323	VAL	0	0.011	0.002	21.105	0.017	0.017	0.000	0.000	0.000	0.000
180	A	324	GLU	-1	-0.849	-0.908	17.142	0.396	0.396	0.000	0.000	0.000	0.000
181	A	325	ARG	1	0.874	0.931	18.242	-0.225	-0.225	0.000	0.000	0.000	0.000
182	A	326	GLN	0	0.114	0.052	20.190	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	327	PRO	0	-0.018	-0.001	22.843	0.009	0.009	0.000	0.000	0.000	0.000
184	A	328	CYS	0	0.031	0.038	24.612	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	329	MET	0	0.006	0.019	26.733	0.004	0.004	0.000	0.000	0.000	0.000
186	A	330	PRO	0	-0.003	0.001	27.779	0.002	0.002	0.000	0.000	0.000	0.000
187	A	331	MET	0	-0.020	-0.013	28.677	0.002	0.002	0.000	0.000	0.000	0.000
188	A	332	HIS	0	-0.031	-0.017	28.766	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	333	PRO	0	0.046	0.028	23.808	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	334	ASP	-1	-0.833	-0.917	22.793	0.122	0.122	0.000	0.000	0.000	0.000
191	A	335	ARG	1	0.813	0.906	24.157	-0.059	-0.059	0.000	0.000	0.000	0.000
192	A	336	PRO	0	0.035	0.016	21.601	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	337	LEU	0	-0.005	-0.022	22.747	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	338	VAL	0	0.044	0.032	26.730	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	339	ILE	0	-0.017	-0.014	29.449	0.009	0.009	0.000	0.000	0.000	0.000
196	A	340	LYS	1	0.920	0.971	32.533	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	341	THR	0	-0.007	-0.019	35.923	0.003	0.003	0.000	0.000	0.000	0.000
198	A	342	GLY	0	-0.066	-0.035	38.708	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	343	VAL	0	-0.046	-0.010	34.291	0.002	0.002	0.000	0.000	0.000	0.000
200	A	344	GLN	0	0.048	0.033	33.987	0.007	0.007	0.000	0.000	0.000	0.000
201	A	345	PHE	0	0.002	-0.005	29.261	0.001	0.001	0.000	0.000	0.000	0.000
202	A	346	THR	0	-0.052	-0.014	26.546	0.007	0.007	0.000	0.000	0.000	0.000
203	A	347	THR	0	-0.017	-0.028	24.777	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	348	LYS	1	0.899	0.954	20.690	-0.331	-0.331	0.000	0.000	0.000	0.000
205	A	349	VAL	0	0.014	0.016	22.615	0.002	0.002	0.000	0.000	0.000	0.000
206	A	350	ARG	1	0.839	0.898	15.512	-0.470	-0.470	0.000	0.000	0.000	0.000
207	A	351	LEU	0	0.015	0.008	21.686	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	352	LEU	0	-0.046	-0.041	16.143	0.017	0.017	0.000	0.000	0.000	0.000
209	A	353	VAL	0	0.036	0.027	19.470	0.012	0.012	0.000	0.000	0.000	0.000
210	A	354	LYS	1	0.889	0.951	17.360	-0.465	-0.465	0.000	0.000	0.000	0.000
211	A	355	PHE	0	0.038	0.008	22.222	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	356	PRO	0	0.029	-0.005	25.083	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	357	GLU	-1	-0.896	-0.955	27.642	0.142	0.142	0.000	0.000	0.000	0.000
214	A	358	LEU	0	-0.035	-0.009	27.488	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	359	ASN	0	0.055	0.017	29.222	0.005	0.005	0.000	0.000	0.000	0.000
216	A	360	TYR	0	-0.078	-0.044	30.232	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	361	GLN	0	0.001	0.018	32.147	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	362	LEU	0	-0.013	0.002	28.759	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	363	LYS	1	0.953	0.975	32.373	-0.078	-0.078	0.000	0.000	0.000	0.000
220	A	364	ILE	0	0.012	0.012	28.785	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	365	LYS	1	0.945	0.961	32.061	-0.056	-0.056	0.000	0.000	0.000	0.000
222	A	366	VAL	0	0.016	0.021	31.038	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	367	CYS	0	-0.098	-0.040	33.042	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	368	ILE	0	0.032	0.003	33.307	0.003	0.003	0.000	0.000	0.000	0.000
225	A	369	ASP	-1	-0.808	-0.879	34.728	0.025	0.025	0.000	0.000	0.000	0.000
226	A	370	LYS	1	0.909	0.937	34.692	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	371	ASP	-1	-0.832	-0.899	37.084	0.013	0.013	0.000	0.000	0.000	0.000
228	A	372	SER	0	0.032	0.000	36.629	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	373	GLY	0	-0.112	-0.053	38.670	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	374	ASP	-1	-0.920	-0.975	40.939	0.010	0.010	0.000	0.000	0.000	0.000
231	A	375	VAL	0	-0.033	-0.007	43.278	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	376	ALA	0	-0.031	-0.018	41.376	0.000	0.000	0.000	0.000	0.000	0.000
233	A	377	ALA	0	0.023	0.009	38.077	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	378	LEU	0	-0.013	0.018	36.714	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	379	ARG	1	0.962	0.968	40.194	0.001	0.001	0.000	0.000	0.000	0.000
236	A	380	GLY	0	-0.041	-0.025	43.508	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	381	SER	0	0.035	0.032	39.736	0.000	0.000	0.000	0.000	0.000	0.000
238	A	382	ARG	1	0.779	0.885	37.568	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	383	LYS	1	0.909	0.980	40.422	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	384	PHE	0	-0.018	-0.016	37.942	0.002	0.002	0.000	0.000	0.000	0.000
241	A	385	ASN	0	-0.028	-0.013	39.546	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	386	ILE	0	0.031	0.015	33.583	0.001	0.001	0.000	0.000	0.000	0.000
243	A	387	LEU	0	-0.055	-0.032	37.737	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	388	GLY	0	0.061	0.025	37.560	0.004	0.004	0.000	0.000	0.000	0.000
245	A	389	THR	0	-0.050	-0.034	36.088	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	390	ASN	0	0.045	0.017	35.133	0.005	0.005	0.000	0.000	0.000	0.000
247	A	391	THR	0	-0.051	-0.013	34.804	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	392	LYS	1	0.942	0.962	30.640	-0.148	-0.148	0.000	0.000	0.000	0.000
249	A	393	VAL	0	-0.021	0.001	32.225	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	394	MET	0	-0.036	0.002	25.431	0.006	0.006	0.000	0.000	0.000	0.000
251	A	395	ASN	0	-0.020	-0.012	27.692	0.003	0.003	0.000	0.000	0.000	0.000
252	A	396	MET	0	-0.031	0.003	24.211	0.007	0.007	0.000	0.000	0.000	0.000
253	A	397	GLU	-1	-0.859	-0.927	25.878	0.203	0.203	0.000	0.000	0.000	0.000
254	A	398	GLU	-1	-0.982	-0.999	22.049	0.387	0.387	0.000	0.000	0.000	0.000
255	A	399	SER	0	-0.027	-0.007	22.906	0.021	0.021	0.000	0.000	0.000	0.000
256	A	400	ASN	0	0.101	0.027	18.026	0.009	0.009	0.000	0.000	0.000	0.000
257	A	401	ASN	0	-0.038	0.004	14.526	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	402	GLY	0	-0.020	-0.002	18.775	-0.030	-0.030	0.000	0.000	0.000	0.000
259	A	403	SER	0	-0.049	-0.055	18.451	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	404	LEU	0	-0.010	0.009	21.200	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	405	SER	0	0.004	-0.009	22.096	0.003	0.003	0.000	0.000	0.000	0.000
262	A	406	ALA	0	0.031	0.011	24.081	-0.017	-0.017	0.000	0.000	0.000	0.000
263	A	407	GLU	-1	-0.875	-0.948	25.192	0.221	0.221	0.000	0.000	0.000	0.000
264	A	408	PHE	0	-0.033	-0.013	27.119	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	409	LYS	1	0.984	0.971	28.617	-0.175	-0.175	0.000	0.000	0.000	0.000
266	A	410	HIS	0	-0.076	-0.061	31.221	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	411	LEU	0	0.019	0.042	30.998	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	412	THR	0	0.011	-0.005	34.399	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	413	LEU	0	0.032	0.039	33.923	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	414	ARG	1	0.953	0.959	37.778	-0.044	-0.044	0.000	0.000	0.000	0.000
271	A	415	GLU	-1	-0.919	-0.957	41.416	0.021	0.021	0.000	0.000	0.000	0.000
272	A	416	GLN	0	0.020	0.009	42.968	0.002	0.002	0.000	0.000	0.000	0.000
273	A	417	ARG	1	0.935	0.957	44.972	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	418	CYS	0	-0.016	-0.021	48.307	0.001	0.001	0.000	0.000	0.000	0.000
275	A	419	GLY	0	0.062	0.049	49.499	0.001	0.001	0.000	0.000	0.000	0.000
276	A	420	ASN	0	-0.035	-0.032	50.185	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	421	GLY	0	0.043	0.011	48.940	0.001	0.001	0.000	0.000	0.000	0.000
278	A	422	GLY	0	0.025	0.005	49.539	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	423	ARG	1	0.913	0.954	46.969	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	424	ALA	0	-0.005	0.011	47.148	0.000	0.000	0.000	0.000	0.000	0.000
281	A	425	ASN	0	0.021	0.004	47.555	0.000	0.000	0.000	0.000	0.000	0.000
282	A	426	CYS	0	0.018	0.008	45.822	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	427	ASP	-1	-0.857	-0.930	42.922	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	428	ALA	0	-0.091	-0.043	44.516	0.001	0.001	0.000	0.000	0.000	0.000
285	A	429	SER	0	-0.037	-0.013	42.896	0.001	0.001	0.000	0.000	0.000	0.000
286	A	430	LEU	0	0.017	0.016	36.880	0.001	0.001	0.000	0.000	0.000	0.000
287	A	431	ILE	0	0.025	0.028	38.136	0.004	0.004	0.000	0.000	0.000	0.000
288	A	432	VAL	0	0.066	0.009	38.763	0.001	0.001	0.000	0.000	0.000	0.000
289	A	433	THR	0	-0.044	-0.029	35.252	0.002	0.002	0.000	0.000	0.000	0.000
290	A	434	GLU	-1	-0.829	-0.899	34.328	-0.021	-0.021	0.000	0.000	0.000	0.000
291	A	435	GLU	-1	-0.730	-0.831	35.027	0.009	0.009	0.000	0.000	0.000	0.000
292	A	436	LEU	0	-0.056	-0.029	30.112	0.004	0.004	0.000	0.000	0.000	0.000
293	A	437	HIS	1	0.718	0.816	32.165	-0.022	-0.022	0.000	0.000	0.000	0.000
294	A	438	LEU	0	0.055	0.032	28.421	0.001	0.001	0.000	0.000	0.000	0.000
295	A	439	ILE	0	-0.005	0.003	29.046	0.001	0.001	0.000	0.000	0.000	0.000
296	A	440	THR	0	-0.005	0.000	28.886	0.000	0.000	0.000	0.000	0.000	0.000
297	A	441	PHE	0	-0.035	-0.037	26.709	0.006	0.006	0.000	0.000	0.000	0.000
298	A	442	GLU	-1	-0.849	-0.935	29.822	0.046	0.046	0.000	0.000	0.000	0.000
299	A	443	THR	0	-0.030	-0.035	29.979	0.007	0.007	0.000	0.000	0.000	0.000
300	A	444	GLU	-1	-0.884	-0.933	32.599	0.051	0.051	0.000	0.000	0.000	0.000
301	A	445	VAL	0	-0.013	-0.006	29.645	0.007	0.007	0.000	0.000	0.000	0.000
302	A	446	TYR	0	0.012	0.001	33.130	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	447	HIS	0	0.018	-0.001	30.383	0.004	0.004	0.000	0.000	0.000	0.000
304	A	448	GLN	0	0.031	0.010	32.192	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	449	GLY	0	0.025	0.017	35.887	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	450	LEU	0	-0.040	-0.003	33.019	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	451	LYS	1	0.959	1.003	35.739	-0.038	-0.038	0.000	0.000	0.000	0.000
308	A	452	ILE	0	-0.063	-0.025	30.014	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	453	ASP	-1	-0.846	-0.909	32.922	0.052	0.052	0.000	0.000	0.000	0.000
310	A	454	LEU	0	-0.048	-0.038	27.144	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	455	GLU	-1	-0.901	-0.962	28.652	0.036	0.036	0.000	0.000	0.000	0.000
312	A	456	THR	0	-0.017	0.000	23.587	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	457	HIS	0	-0.035	-0.036	25.564	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	458	SER	0	-0.039	-0.026	24.501	0.004	0.004	0.000	0.000	0.000	0.000
315	A	459	LEU	0	-0.005	0.004	20.175	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	460	PRO	0	0.005	0.002	24.708	0.009	0.009	0.000	0.000	0.000	0.000
317	A	461	VAL	0	-0.017	0.001	27.366	0.003	0.003	0.000	0.000	0.000	0.000
318	A	462	VAL	0	0.016	0.020	29.580	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	463	VAL	0	-0.029	-0.003	32.259	0.007	0.007	0.000	0.000	0.000	0.000
320	A	464	ILE	0	0.009	0.015	34.402	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	465	SER	0	-0.004	-0.018	37.217	0.004	0.004	0.000	0.000	0.000	0.000
322	A	466	ASN	0	0.007	-0.019	39.804	0.003	0.003	0.000	0.000	0.000	0.000
323	A	467	ILE	0	0.062	0.023	34.411	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	468	CYS	0	-0.019	-0.003	36.872	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	469	GLN	0	0.103	0.059	37.548	0.000	0.000	0.000	0.000	0.000	0.000
326	A	470	MET	0	0.000	0.004	31.081	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	471	PRO	0	0.020	0.024	32.525	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	472	ASN	0	0.038	-0.001	32.476	0.000	0.000	0.000	0.000	0.000	0.000
329	A	473	ALA	0	0.020	0.012	32.387	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	474	TRP	0	-0.028	-0.025	23.096	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	475	ALA	0	0.014	0.027	28.089	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	476	SER	0	0.001	-0.037	29.139	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	477	ILE	0	-0.007	0.001	24.519	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	478	LEU	0	-0.034	-0.012	23.872	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	479	TRP	0	-0.010	-0.013	24.400	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	480	TYR	0	-0.070	-0.058	24.396	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	481	ASN	0	0.005	-0.013	20.777	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	482	MET	0	-0.024	0.014	20.907	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	483	LEU	0	-0.040	-0.021	21.802	-0.023	-0.023	0.000	0.000	0.000	0.000
340	A	484	THR	0	0.002	0.017	23.343	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	485	ASN	0	0.036	0.016	19.737	0.023	0.023	0.000	0.000	0.000	0.000
342	A	486	ASN	0	0.016	0.015	21.552	0.017	0.017	0.000	0.000	0.000	0.000
343	A	487	PRO	0	0.044	0.049	22.540	0.006	0.006	0.000	0.000	0.000	0.000
344	A	488	LYS	1	0.975	0.986	24.379	0.035	0.035	0.000	0.000	0.000	0.000
345	A	489	ASN	0	0.001	0.008	28.107	0.005	0.005	0.000	0.000	0.000	0.000
346	A	490	VAL	0	0.059	0.010	30.085	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	491	ASN	0	0.039	0.021	32.588	0.005	0.005	0.000	0.000	0.000	0.000
348	A	492	PHE	0	-0.023	-0.005	27.897	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	493	PHE	0	0.015	-0.005	30.330	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	494	THR	0	-0.022	0.011	34.614	0.002	0.002	0.000	0.000	0.000	0.000
351	A	495	LYS	1	0.920	0.945	35.704	0.061	0.061	0.000	0.000	0.000	0.000
352	A	496	PRO	0	-0.028	0.014	32.623	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	497	PRO	0	0.000	0.012	28.601	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	498	ILE	0	-0.022	-0.031	31.049	0.006	0.006	0.000	0.000	0.000	0.000
355	A	499	GLY	0	0.046	0.038	27.594	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	500	THR	0	0.016	0.007	24.679	0.009	0.009	0.000	0.000	0.000	0.000
357	A	501	TRP	0	0.067	0.000	26.452	0.006	0.006	0.000	0.000	0.000	0.000
358	A	502	ASP	-1	-0.861	-0.918	22.198	-0.188	-0.188	0.000	0.000	0.000	0.000
359	A	503	GLN	0	0.027	-0.001	21.563	0.012	0.012	0.000	0.000	0.000	0.000
360	A	504	VAL	0	0.016	-0.004	22.557	0.011	0.011	0.000	0.000	0.000	0.000
361	A	505	ALA	0	0.009	-0.003	23.935	0.016	0.016	0.000	0.000	0.000	0.000
362	A	506	GLU	-1	-0.927	-0.956	16.260	-0.255	-0.255	0.000	0.000	0.000	0.000
363	A	507	VAL	0	0.001	-0.005	20.885	0.021	0.021	0.000	0.000	0.000	0.000
364	A	508	LEU	0	-0.029	-0.029	22.169	0.023	0.023	0.000	0.000	0.000	0.000
365	A	509	SER	0	0.028	0.018	20.798	0.023	0.023	0.000	0.000	0.000	0.000
366	A	510	TRP	0	0.039	0.028	15.998	0.028	0.028	0.000	0.000	0.000	0.000
367	A	511	GLN	0	-0.062	-0.029	20.596	0.037	0.037	0.000	0.000	0.000	0.000
368	A	512	PHE	0	0.021	0.015	23.483	0.012	0.012	0.000	0.000	0.000	0.000
369	A	513	SER	0	-0.047	0.025	19.148	0.003	0.003	0.000	0.000	0.000	0.000
370	A	514	SER	0	-0.003	0.016	19.725	0.021	0.021	0.000	0.000	0.000	0.000
371	A	515	THR	0	-0.054	-0.044	21.560	0.009	0.009	0.000	0.000	0.000	0.000
372	A	516	THR	0	-0.116	-0.098	23.900	0.001	0.001	0.000	0.000	0.000	0.000
373	A	517	LYN	0	-0.008	0.008	22.320	0.002	0.002	0.000	0.000	0.000	0.000
374	A	518	ARG	1	0.973	0.976	21.258	0.018	0.018	0.000	0.000	0.000	0.000
375	A	519	GLY	0	0.031	0.024	21.357	0.001	0.001	0.000	0.000	0.000	0.000
376	A	520	LEU	0	-0.020	-0.008	22.746	0.007	0.007	0.000	0.000	0.000	0.000
377	A	521	SER	0	-0.032	-0.011	23.664	-0.016	-0.016	0.000	0.000	0.000	0.000
378	A	522	ILE	0	0.076	0.009	23.487	0.005	0.005	0.000	0.000	0.000	0.000
379	A	523	GLU	-1	-0.909	-0.955	26.830	-0.061	-0.061	0.000	0.000	0.000	0.000
380	A	524	GLN	0	0.007	0.029	27.585	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	525	LEU	0	-0.009	-0.005	24.169	0.003	0.003	0.000	0.000	0.000	0.000
382	A	526	THR	0	0.123	0.026	28.353	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	527	THR	0	-0.065	-0.055	30.386	0.001	0.001	0.000	0.000	0.000	0.000
384	A	528	LEU	0	-0.079	-0.034	29.384	0.008	0.008	0.000	0.000	0.000	0.000
385	A	529	ALA	0	-0.028	-0.022	30.151	0.002	0.002	0.000	0.000	0.000	0.000
386	A	530	GLU	-1	-0.944	-0.940	31.940	-0.055	-0.055	0.000	0.000	0.000	0.000
387	A	531	LYS	1	0.805	0.926	35.429	0.032	0.032	0.000	0.000	0.000	0.000
388	A	532	LEU	0	-0.062	-0.037	32.063	0.004	0.004	0.000	0.000	0.000	0.000
389	A	533	LEU	0	-0.061	-0.050	32.837	0.000	0.000	0.000	0.000	0.000	0.000
390	A	534	GLY	0	-0.008	0.021	36.747	0.000	0.000	0.000	0.000	0.000	0.000
391	A	535	PRO	0	0.032	-0.010	37.619	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	536	GLY	0	0.028	0.023	36.868	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	537	VAL	0	-0.004	-0.006	33.937	0.000	0.000	0.000	0.000	0.000	0.000
394	A	538	ASN	0	-0.015	-0.013	28.820	-0.007	-0.007	0.000	0.000	0.000	0.000
395	A	539	TYR	0	0.053	0.012	29.578	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	540	SER	0	-0.033	0.013	25.516	0.001	0.001	0.000	0.000	0.000	0.000
397	A	541	GLY	0	0.060	0.025	26.821	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	542	CYS	0	-0.074	-0.029	28.826	0.007	0.007	0.000	0.000	0.000	0.000
399	A	543	GLN	0	0.008	-0.004	30.296	0.005	0.005	0.000	0.000	0.000	0.000
400	A	544	ILE	0	0.005	0.011	30.019	0.008	0.008	0.000	0.000	0.000	0.000
401	A	545	THR	0	0.029	0.015	31.595	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	546	TRP	0	0.066	0.022	30.805	0.000	0.000	0.000	0.000	0.000	0.000
403	A	547	ALA	0	-0.006	0.002	33.807	0.004	0.004	0.000	0.000	0.000	0.000
404	A	548	LYS	1	0.932	0.980	35.030	0.056	0.056	0.000	0.000	0.000	0.000
405	A	549	PHE	0	0.003	0.004	28.682	0.002	0.002	0.000	0.000	0.000	0.000
406	A	550	CYS	0	-0.046	-0.051	33.233	0.008	0.008	0.000	0.000	0.000	0.000
407	A	551	LYS	1	0.860	0.946	35.197	0.025	0.025	0.000	0.000	0.000	0.000
408	A	552	GLU	-1	-0.905	-0.951	37.821	-0.030	-0.030	0.000	0.000	0.000	0.000
409	A	553	ASN	0	-0.086	-0.050	39.278	0.001	0.001	0.000	0.000	0.000	0.000
410	A	554	MET	0	0.014	0.021	38.294	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	555	ALA	0	-0.003	-0.009	41.156	0.002	0.002	0.000	0.000	0.000	0.000
412	A	556	GLY	0	0.037	0.030	43.857	0.001	0.001	0.000	0.000	0.000	0.000
413	A	557	LYS	1	0.897	0.949	42.496	0.029	0.029	0.000	0.000	0.000	0.000
414	A	558	GLY	0	0.062	0.044	45.220	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	559	PHE	0	-0.048	-0.040	39.801	0.003	0.003	0.000	0.000	0.000	0.000
416	A	560	SER	0	0.039	0.025	37.018	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	561	PHE	0	0.063	0.008	30.659	0.004	0.004	0.000	0.000	0.000	0.000
418	A	562	TRP	0	0.019	0.015	27.867	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	563	VAL	0	0.000	0.001	33.156	0.005	0.005	0.000	0.000	0.000	0.000
420	A	564	TRP	0	-0.007	-0.017	34.370	0.002	0.002	0.000	0.000	0.000	0.000
421	A	565	LEU	0	0.024	0.004	29.247	0.003	0.003	0.000	0.000	0.000	0.000
422	A	566	ASP	-1	-0.878	-0.948	31.248	0.022	0.022	0.000	0.000	0.000	0.000
423	A	567	ASN	0	0.032	-0.002	32.307	0.010	0.010	0.000	0.000	0.000	0.000
424	A	568	ILE	0	-0.051	-0.006	32.168	0.004	0.004	0.000	0.000	0.000	0.000
425	A	569	ILE	0	0.000	-0.012	27.353	0.005	0.005	0.000	0.000	0.000	0.000
426	A	570	ASP	-1	-0.908	-0.946	30.727	0.046	0.046	0.000	0.000	0.000	0.000
427	A	571	LEU	0	-0.006	-0.020	32.822	0.005	0.005	0.000	0.000	0.000	0.000
428	A	572	VAL	0	-0.051	-0.001	29.806	0.002	0.002	0.000	0.000	0.000	0.000
429	A	573	LYS	1	0.968	0.981	29.857	-0.058	-0.058	0.000	0.000	0.000	0.000
430	A	574	LYS	1	0.837	0.912	32.110	-0.038	-0.038	0.000	0.000	0.000	0.000
431	A	575	TYR	0	0.045	0.025	35.351	0.001	0.001	0.000	0.000	0.000	0.000
432	A	576	ILE	0	-0.021	-0.022	33.959	0.000	0.000	0.000	0.000	0.000	0.000
433	A	577	LEU	0	0.067	0.049	28.383	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	578	ALA	0	-0.021	-0.008	30.648	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	579	LEU	0	0.011	-0.006	31.172	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	580	TRP	0	0.006	0.021	26.281	-0.008	-0.008	0.000	0.000	0.000	0.000
437	A	581	ASN	0	0.002	-0.019	27.656	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	582	GLU	-1	-0.926	-0.970	23.969	0.033	0.033	0.000	0.000	0.000	0.000
439	A	583	GLY	0	-0.083	-0.036	26.524	-0.008	-0.008	0.000	0.000	0.000	0.000
440	A	584	TYR	0	-0.010	0.013	28.540	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	585	ILE	0	0.014	-0.011	31.190	0.000	0.000	0.000	0.000	0.000	0.000
442	A	586	MET	0	0.049	0.039	31.185	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	587	GLY	0	-0.043	-0.032	32.139	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	588	PHE	0	-0.034	-0.028	30.462	0.003	0.003	0.000	0.000	0.000	0.000
445	A	589	ILE	0	0.113	0.079	33.667	-0.005	-0.005	0.000	0.000	0.000	0.000
446	A	590	SER	0	0.046	0.037	36.402	0.005	0.005	0.000	0.000	0.000	0.000
447	A	591	LYS	1	0.992	0.963	39.479	0.020	0.020	0.000	0.000	0.000	0.000
448	A	592	GLU	-1	-0.965	-0.966	41.775	-0.045	-0.045	0.000	0.000	0.000	0.000
449	A	593	ARG	1	1.040	1.017	35.000	0.060	0.060	0.000	0.000	0.000	0.000
450	A	594	GLU	-1	-0.961	-0.982	39.588	-0.023	-0.023	0.000	0.000	0.000	0.000
451	A	595	ARG	1	0.974	0.971	40.827	0.029	0.029	0.000	0.000	0.000	0.000
452	A	596	ALA	0	-0.020	0.022	40.088	0.002	0.002	0.000	0.000	0.000	0.000
453	A	597	ILE	0	0.009	-0.017	39.652	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	598	LEU	0	0.035	0.022	42.165	0.000	0.000	0.000	0.000	0.000	0.000
455	A	599	SER	0	-0.040	-0.011	45.267	0.001	0.001	0.000	0.000	0.000	0.000
456	A	600	THR	0	-0.107	-0.051	41.570	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	601	LYS	1	0.916	0.969	38.645	0.035	0.035	0.000	0.000	0.000	0.000
458	A	602	PRO	0	0.030	0.018	43.968	0.001	0.001	0.000	0.000	0.000	0.000
459	A	603	PRO	0	0.053	0.010	46.335	0.000	0.000	0.000	0.000	0.000	0.000
460	A	604	GLY	0	-0.024	-0.033	47.172	0.001	0.001	0.000	0.000	0.000	0.000
461	A	605	THR	0	0.013	0.002	41.964	0.001	0.001	0.000	0.000	0.000	0.000
462	A	606	PHE	0	-0.008	0.018	39.546	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	607	LEU	0	0.035	0.009	37.252	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	608	LEU	0	-0.021	0.008	36.025	0.002	0.002	0.000	0.000	0.000	0.000
465	A	609	ARG	1	0.945	0.993	35.913	0.018	0.018	0.000	0.000	0.000	0.000
466	A	610	PHE	0	0.040	0.022	32.320	0.005	0.005	0.000	0.000	0.000	0.000
467	A	611	SER	0	-0.066	-0.027	37.861	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	612	GLU	-1	-0.910	-0.961	38.938	-0.030	-0.030	0.000	0.000	0.000	0.000
469	A	613	SER	0	-0.085	-0.051	40.504	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	614	SER	0	0.024	0.013	42.192	0.002	0.002	0.000	0.000	0.000	0.000
471	A	615	LYS	1	0.966	0.987	41.164	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	616	GLU	-1	-0.912	-0.964	39.899	0.016	0.016	0.000	0.000	0.000	0.000
473	A	617	GLY	0	0.040	0.039	38.571	0.002	0.002	0.000	0.000	0.000	0.000
474	A	618	GLY	0	-0.007	-0.023	39.359	0.003	0.003	0.000	0.000	0.000	0.000
475	A	619	VAL	0	-0.027	0.006	37.069	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	620	THR	0	-0.010	-0.018	39.911	0.001	0.001	0.000	0.000	0.000	0.000
477	A	621	PHE	0	0.024	0.003	40.223	0.000	0.000	0.000	0.000	0.000	0.000
478	A	622	THR	0	0.007	0.025	42.286	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	623	TRP	0	0.006	-0.010	44.300	0.001	0.001	0.000	0.000	0.000	0.000
480	A	624	VAL	0	-0.037	-0.026	47.379	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	625	GLU	-1	-0.835	-0.923	50.790	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	626	LYS	1	0.941	0.979	54.169	0.007	0.007	0.000	0.000	0.000	0.000
483	A	627	ASP	-1	-0.969	-0.986	57.294	-0.011	-0.011	0.000	0.000	0.000	0.000
484	A	628	ILE	0	0.045	0.027	60.610	0.001	0.001	0.000	0.000	0.000	0.000
485	A	629	SER	0	-0.064	-0.027	55.649	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	630	GLY	0	0.053	0.037	57.564	0.000	0.000	0.000	0.000	0.000	0.000
487	A	631	SER	0	-0.008	-0.025	54.099	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	632	THR	0	-0.039	-0.003	50.904	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	633	GLN	0	-0.028	-0.015	51.237	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	634	ILE	0	0.020	0.004	45.416	0.002	0.002	0.000	0.000	0.000	0.000
491	A	635	GLN	0	-0.029	-0.005	48.534	0.000	0.000	0.000	0.000	0.000	0.000
492	A	636	SER	0	-0.010	-0.014	45.070	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	637	VAL	0	-0.030	-0.004	46.634	0.000	0.000	0.000	0.000	0.000	0.000
494	A	638	GLU	-1	-0.934	-0.972	46.869	0.000	0.000	0.000	0.000	0.000	0.000
495	A	639	PRO	0	-0.033	-0.013	44.252	0.001	0.001	0.000	0.000	0.000	0.000
496	A	640	TYR	0	0.046	0.012	43.344	0.001	0.001	0.000	0.000	0.000	0.000
497	A	641	THR	0	-0.006	-0.001	43.142	0.001	0.001	0.000	0.000	0.000	0.000
498	A	642	LYS	1	0.988	0.991	37.572	-0.024	-0.024	0.000	0.000	0.000	0.000
499	A	643	GLN	0	-0.035	-0.035	42.469	0.002	0.002	0.000	0.000	0.000	0.000
500	A	644	GLN	0	0.022	0.009	45.574	0.002	0.002	0.000	0.000	0.000	0.000
501	A	645	LEU	0	-0.038	-0.009	39.331	0.000	0.000	0.000	0.000	0.000	0.000
502	A	646	ASN	0	-0.036	-0.004	42.124	0.006	0.006	0.000	0.000	0.000	0.000
503	A	647	ASN	0	-0.033	0.001	44.125	0.003	0.003	0.000	0.000	0.000	0.000
504	A	648	MET	0	-0.042	-0.016	45.093	0.001	0.001	0.000	0.000	0.000	0.000
505	A	649	SER	0	0.051	0.028	39.511	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	650	PHE	0	0.118	0.018	37.922	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	651	ALA	0	0.038	0.010	38.006	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	652	GLU	-1	-0.864	-0.922	40.122	0.027	0.027	0.000	0.000	0.000	0.000
509	A	653	ILE	0	-0.049	-0.019	43.306	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	654	ILE	0	-0.020	-0.008	39.424	-0.002	-0.002	0.000	0.000	0.000	0.000
511	A	655	MET	0	-0.079	-0.032	41.969	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	656	GLY	0	-0.004	-0.011	44.703	0.002	0.002	0.000	0.000	0.000	0.000
513	A	657	TYR	0	-0.037	-0.048	47.957	0.001	0.001	0.000	0.000	0.000	0.000
514	A	658	LYS	1	0.926	0.980	49.777	-0.010	-0.010	0.000	0.000	0.000	0.000
515	A	659	ILE	0	0.014	0.010	51.562	0.000	0.000	0.000	0.000	0.000	0.000
516	A	660	MET	0	-0.063	-0.019	55.072	0.000	0.000	0.000	0.000	0.000	0.000
517	A	661	ASP	-1	-0.871	-0.932	57.753	-0.003	-0.003	0.000	0.000	0.000	0.000
518	A	662	ALA	0	-0.048	-0.029	60.216	0.000	0.000	0.000	0.000	0.000	0.000
519	A	663	THR	0	0.064	0.006	63.839	0.000	0.000	0.000	0.000	0.000	0.000
520	A	664	ASN	0	-0.020	-0.005	63.681	0.000	0.000	0.000	0.000	0.000	0.000
521	A	665	ILE	0	-0.004	0.007	60.003	0.001	0.001	0.000	0.000	0.000	0.000
522	A	666	LEU	0	-0.047	-0.026	57.205	0.000	0.000	0.000	0.000	0.000	0.000
523	A	667	VAL	0	0.073	0.041	54.221	0.001	0.001	0.000	0.000	0.000	0.000
524	A	668	SER	0	-0.090	-0.064	51.359	0.002	0.002	0.000	0.000	0.000	0.000
525	A	669	PRO	0	0.037	0.051	46.655	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	670	LEU	0	0.001	0.027	46.484	0.000	0.000	0.000	0.000	0.000	0.000
527	A	671	VAL	0	-0.022	-0.032	44.695	0.002	0.002	0.000	0.000	0.000	0.000
528	A	672	TYR	0	0.036	-0.018	41.580	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	673	LEU	0	-0.015	0.021	34.891	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	674	TYR	0	-0.036	-0.056	34.678	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	675	PRO	0	-0.060	-0.010	34.366	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	676	ASP	-1	-0.896	-0.956	37.403	-0.023	-0.023	0.000	0.000	0.000	0.000
533	A	677	ILE	0	0.044	0.031	34.075	0.002	0.002	0.000	0.000	0.000	0.000
534	A	678	PRO	0	0.016	0.044	38.637	0.000	0.000	0.000	0.000	0.000	0.000
535	A	679	LYS	1	0.770	0.901	40.423	0.000	0.000	0.000	0.000	0.000	0.000
536	A	680	GLU	-1	-0.885	-0.979	40.065	0.013	0.013	0.000	0.000	0.000	0.000
537	A	681	GLU	-1	-0.890	-0.936	37.144	0.007	0.007	0.000	0.000	0.000	0.000
538	A	682	ALA	0	-0.052	-0.015	35.153	0.003	0.003	0.000	0.000	0.000	0.000
539	A	683	PHE	0	0.009	-0.032	35.756	0.004	0.004	0.000	0.000	0.000	0.000
540	A	684	GLY	0	0.021	0.013	38.353	0.002	0.002	0.000	0.000	0.000	0.000
541	A	685	LYS	1	0.948	0.994	32.301	-0.036	-0.036	0.000	0.000	0.000	0.000
542	A	686	TYR	0	-0.093	-0.069	31.671	0.006	0.006	0.000	0.000	0.000	0.000
543	A	687	CYS	0	-0.013	0.018	37.790	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	688	ARG	1	0.866	0.927	41.185	-0.031	-0.031	0.000	0.000	0.000	0.000
545	A	702	ALA	0	0.011	-0.004	68.007	0.000	0.000	0.000	0.000	0.000	0.000
546	A	703	ALA	0	-0.030	-0.005	63.878	0.001	0.001	0.000	0.000	0.000	0.000
547	A	704	PRO	0	0.002	0.003	61.977	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	705	TYR	0	0.037	0.009	60.821	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	706	LEU	0	0.002	-0.009	60.548	0.001	0.001	0.000	0.000	0.000	0.000
550	A	707	LYS	1	0.970	0.991	51.643	-0.033	-0.033	0.000	0.000	0.000	0.000
551	A	708	THR	0	0.017	0.004	55.072	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	709	LYS	1	0.928	0.949	47.815	-0.029	-0.029	0.000	0.000	0.000	0.000
553	A	710	PHE	0	0.033	0.040	51.539	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	711	ILE	0	0.024	-0.006	50.685	0.001	0.001	0.000	0.000	0.000	0.000
555	A	712	CYS	0	-0.057	-0.014	50.883	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	713	VAL	0	0.008	-0.012	51.803	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	714	THR	0	0.034	0.061	52.741	0.000	0.000	0.000	0.000	0.000	0.000
558	A	715	PRO	0	0.034	0.030	54.805	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	716	PHE	0	0.045	0.022	58.676	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:136:VAL)