FMO DATABASE

FMODB ID: RY178

Calculation Name: 1Y1U-A-Xray372

Preferred Name: Signal transducer and activator of transcription 5A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y1U

Chain ID: A

ChEMBL ID: CHEMBL5513

UniProt ID: P42230

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	OptHSide
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	544
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10338570.183669
FMO2-HF: Nuclear repulsion	10119736.420375
FMO2-HF: Total energy	-218833.763294
FMO2-MP2: Total energy	-219478.749952

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:138:SER)

Summations of interaction energy for fragment #1(A:138: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.
-15.777	-9.308	5.275	-4.749	-6.994	-0.008

Interaction energy analysis for fragmet #1(A:138:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.019

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	140	LYN	0	0.084	0.030	3.642	-2.114	0.496	0.008	-1.150	-1.467	0.000
4	A	141	HIS	0	-0.013	-0.009	2.256	-11.889	-8.554	3.683	-3.005	-4.013	-0.005
5	A	142	LEU	0	-0.075	-0.040	2.137	-1.883	-1.469	1.585	-0.588	-1.410	-0.003
6	A	143	GLN	0	0.086	0.059	5.064	-0.178	-0.068	-0.001	-0.006	-0.104	0.000
7	A	144	ILE	0	-0.013	-0.010	6.517	-0.104	-0.104	0.000	0.000	0.000	0.000
8	A	145	ASN	0	0.018	-0.017	5.866	0.064	0.064	0.000	0.000	0.000	0.000
9	A	146	GLN	0	0.041	0.044	9.354	0.086	0.086	0.000	0.000	0.000	0.000
10	A	147	ARG	1	0.916	0.957	11.893	-0.169	-0.169	0.000	0.000	0.000	0.000
11	A	148	PHE	0	0.004	-0.008	10.827	0.004	0.004	0.000	0.000	0.000	0.000
12	A	149	GLU	-1	-0.926	-0.963	13.617	-0.285	-0.285	0.000	0.000	0.000	0.000
13	A	150	GLU	-1	-0.894	-0.937	15.769	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	151	LEU	0	-0.010	-0.011	16.467	0.003	0.003	0.000	0.000	0.000	0.000
15	A	152	ARG	1	0.791	0.908	17.970	0.286	0.286	0.000	0.000	0.000	0.000
16	A	153	LEU	0	0.045	0.015	19.510	0.010	0.010	0.000	0.000	0.000	0.000
17	A	154	ILE	0	0.008	0.006	21.232	0.011	0.011	0.000	0.000	0.000	0.000
18	A	155	THR	0	0.003	-0.012	22.168	0.009	0.009	0.000	0.000	0.000	0.000
19	A	156	GLN	0	-0.103	-0.032	23.648	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	157	ASP	-1	-0.793	-0.889	25.379	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	158	THR	0	0.081	0.039	27.450	0.006	0.006	0.000	0.000	0.000	0.000
22	A	159	GLU	-1	-0.928	-0.979	28.124	-0.109	-0.109	0.000	0.000	0.000	0.000
23	A	160	ASN	0	-0.017	-0.031	29.171	0.007	0.007	0.000	0.000	0.000	0.000
24	A	161	GLU	-1	-0.829	-0.908	31.969	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	162	LEU	0	-0.019	-0.008	33.258	0.002	0.002	0.000	0.000	0.000	0.000
26	A	163	LYS	1	0.895	0.939	33.571	0.080	0.080	0.000	0.000	0.000	0.000
27	A	164	LYS	1	0.918	0.961	34.200	0.053	0.053	0.000	0.000	0.000	0.000
28	A	165	LEU	0	-0.029	0.002	37.697	0.003	0.003	0.000	0.000	0.000	0.000
29	A	166	GLN	0	0.007	-0.003	39.263	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	167	GLN	0	-0.019	-0.010	40.292	0.001	0.001	0.000	0.000	0.000	0.000
31	A	168	THR	0	-0.013	-0.009	42.403	0.002	0.002	0.000	0.000	0.000	0.000
32	A	169	GLN	0	0.020	0.017	43.659	0.002	0.002	0.000	0.000	0.000	0.000
33	A	170	GLU	-1	-0.869	-0.928	44.596	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	171	TYR	0	-0.041	-0.017	46.743	0.002	0.002	0.000	0.000	0.000	0.000
35	A	172	PHE	0	0.011	-0.008	48.123	0.002	0.002	0.000	0.000	0.000	0.000
36	A	173	ILE	0	-0.011	-0.009	48.049	0.002	0.002	0.000	0.000	0.000	0.000
37	A	174	ILE	0	0.000	-0.001	51.198	0.001	0.001	0.000	0.000	0.000	0.000
38	A	175	GLN	0	0.028	0.019	52.514	0.002	0.002	0.000	0.000	0.000	0.000
39	A	176	TYR	0	-0.022	-0.003	52.950	0.001	0.001	0.000	0.000	0.000	0.000
40	A	177	GLN	0	-0.037	-0.021	53.932	0.001	0.001	0.000	0.000	0.000	0.000
41	A	178	GLU	-1	-0.795	-0.890	57.052	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	179	SER	0	-0.052	-0.025	58.515	0.001	0.001	0.000	0.000	0.000	0.000
43	A	180	LEU	0	0.026	-0.009	59.236	0.001	0.001	0.000	0.000	0.000	0.000
44	A	181	ARG	1	0.828	0.924	57.633	0.028	0.028	0.000	0.000	0.000	0.000
45	A	182	ILE	0	-0.066	-0.033	62.695	0.001	0.001	0.000	0.000	0.000	0.000
46	A	183	GLN	0	0.065	0.032	64.130	0.002	0.002	0.000	0.000	0.000	0.000
47	A	184	ALA	0	-0.036	-0.002	66.191	0.001	0.001	0.000	0.000	0.000	0.000
48	A	185	GLN	0	0.013	0.001	67.587	0.000	0.000	0.000	0.000	0.000	0.000
49	A	186	PHE	0	-0.029	-0.015	68.549	0.001	0.001	0.000	0.000	0.000	0.000
50	A	187	ALA	0	-0.033	-0.017	71.398	0.000	0.000	0.000	0.000	0.000	0.000
51	A	188	GLN	0	-0.028	-0.019	69.604	0.000	0.000	0.000	0.000	0.000	0.000
52	A	189	LEU	0	-0.019	0.007	73.950	0.000	0.000	0.000	0.000	0.000	0.000
53	A	190	GLY	0	0.023	0.000	75.925	0.001	0.001	0.000	0.000	0.000	0.000
54	A	191	GLN	0	-0.045	-0.004	77.333	0.000	0.000	0.000	0.000	0.000	0.000
55	A	192	LEU	0	0.027	0.013	78.905	0.000	0.000	0.000	0.000	0.000	0.000
56	A	193	ASN	0	-0.029	-0.016	81.017	0.000	0.000	0.000	0.000	0.000	0.000
57	A	194	PRO	0	0.074	0.038	83.267	0.000	0.000	0.000	0.000	0.000	0.000
58	A	195	GLN	0	0.038	0.009	82.773	0.000	0.000	0.000	0.000	0.000	0.000
59	A	196	GLU	-1	-0.862	-0.912	78.875	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	197	ARG	1	0.782	0.871	76.694	0.014	0.014	0.000	0.000	0.000	0.000
61	A	198	MET	0	0.099	0.091	78.235	0.000	0.000	0.000	0.000	0.000	0.000
62	A	199	SER	0	-0.046	-0.060	76.952	0.000	0.000	0.000	0.000	0.000	0.000
63	A	200	ARG	1	0.916	0.941	73.445	0.014	0.014	0.000	0.000	0.000	0.000
64	A	201	GLU	-1	-0.850	-0.925	72.514	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	202	THR	0	-0.022	-0.004	71.942	0.000	0.000	0.000	0.000	0.000	0.000
66	A	203	ALA	0	-0.010	-0.013	69.616	0.000	0.000	0.000	0.000	0.000	0.000
67	A	204	LEU	0	-0.023	-0.001	67.845	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	205	GLN	0	0.067	0.030	66.982	0.000	0.000	0.000	0.000	0.000	0.000
69	A	206	GLN	0	-0.025	-0.017	66.684	0.000	0.000	0.000	0.000	0.000	0.000
70	A	207	LYS	1	0.923	0.962	63.776	0.017	0.017	0.000	0.000	0.000	0.000
71	A	208	GLN	0	0.001	-0.008	62.329	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	209	VAL	0	0.012	0.020	61.826	0.000	0.000	0.000	0.000	0.000	0.000
73	A	210	SER	0	-0.045	-0.018	60.137	0.000	0.000	0.000	0.000	0.000	0.000
74	A	211	LEU	0	0.018	0.016	57.210	0.000	0.000	0.000	0.000	0.000	0.000
75	A	212	GLU	-1	-0.839	-0.926	57.210	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	213	THR	0	-0.041	-0.016	56.638	0.001	0.001	0.000	0.000	0.000	0.000
77	A	214	TRP	0	-0.080	-0.053	49.755	0.001	0.001	0.000	0.000	0.000	0.000
78	A	215	LEU	0	0.007	-0.013	52.800	0.000	0.000	0.000	0.000	0.000	0.000
79	A	216	GLN	0	0.009	0.010	52.745	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	217	ARG	1	0.913	0.954	49.312	0.011	0.011	0.000	0.000	0.000	0.000
81	A	218	GLU	-1	-0.852	-0.932	47.583	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	219	ALA	0	0.027	0.031	47.619	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	220	GLN	0	0.001	-0.008	45.482	0.000	0.000	0.000	0.000	0.000	0.000
84	A	221	THR	0	-0.011	-0.001	44.040	0.001	0.001	0.000	0.000	0.000	0.000
85	A	222	LEU	0	-0.020	-0.013	43.032	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	223	GLN	0	-0.029	-0.029	42.846	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	224	GLN	0	-0.040	-0.019	40.412	0.000	0.000	0.000	0.000	0.000	0.000
88	A	225	TYR	0	0.004	-0.005	38.793	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	226	ARG	1	0.855	0.930	37.599	0.033	0.033	0.000	0.000	0.000	0.000
90	A	227	VAL	0	0.043	0.019	37.481	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	228	GLU	-1	-0.901	-0.939	35.432	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	229	LEU	0	-0.022	-0.016	31.977	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	230	ALA	0	0.024	0.017	32.497	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	231	GLU	-1	-0.829	-0.915	32.322	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	232	LYS	1	0.781	0.871	28.492	0.054	0.054	0.000	0.000	0.000	0.000
96	A	233	HIS	0	-0.020	-0.030	27.987	0.002	0.002	0.000	0.000	0.000	0.000
97	A	234	GLN	0	-0.032	-0.023	27.330	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	235	LYS	1	0.792	0.903	26.026	0.010	0.010	0.000	0.000	0.000	0.000
99	A	236	THR	0	-0.017	0.000	23.470	0.001	0.001	0.000	0.000	0.000	0.000
100	A	237	LEU	0	0.038	0.011	22.385	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	238	GLN	0	0.050	0.042	22.502	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	239	LEU	0	-0.017	-0.012	17.435	0.012	0.012	0.000	0.000	0.000	0.000
103	A	240	LEU	0	0.013	0.000	18.276	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	241	ARG	1	0.890	0.929	18.647	0.032	0.032	0.000	0.000	0.000	0.000
105	A	242	LYS	1	0.930	0.975	15.388	-0.114	-0.114	0.000	0.000	0.000	0.000
106	A	243	GLN	0	0.017	0.000	11.938	0.087	0.087	0.000	0.000	0.000	0.000
107	A	244	GLN	0	0.025	0.014	14.132	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	245	THR	0	-0.015	-0.009	15.842	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	246	ILE	0	-0.036	-0.001	10.524	0.006	0.006	0.000	0.000	0.000	0.000
110	A	247	ILE	0	-0.033	-0.031	10.121	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	248	LEU	0	-0.041	-0.029	12.334	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	249	ASP	-1	-0.847	-0.929	15.286	-0.070	-0.070	0.000	0.000	0.000	0.000
113	A	250	ASP	-1	-0.910	-0.946	11.226	0.182	0.182	0.000	0.000	0.000	0.000
114	A	251	GLU	-1	-0.894	-0.958	6.736	-0.845	-0.845	0.000	0.000	0.000	0.000
115	A	252	LEU	0	-0.014	-0.001	10.268	-0.086	-0.086	0.000	0.000	0.000	0.000
116	A	253	ILE	0	0.003	0.015	13.295	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	254	GLN	0	0.033	0.041	7.907	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	255	TRP	0	-0.018	-0.019	10.967	0.046	0.046	0.000	0.000	0.000	0.000
119	A	256	LYS	1	0.970	0.980	12.503	0.219	0.219	0.000	0.000	0.000	0.000
120	A	257	ARG	1	0.878	0.934	15.792	0.020	0.020	0.000	0.000	0.000	0.000
121	A	258	ARG	1	0.846	0.914	8.916	0.559	0.559	0.000	0.000	0.000	0.000
122	A	259	GLN	0	-0.020	-0.020	14.966	0.043	0.043	0.000	0.000	0.000	0.000
123	A	260	GLN	0	-0.014	-0.010	17.714	0.028	0.028	0.000	0.000	0.000	0.000
124	A	261	LEU	0	-0.025	-0.013	17.308	0.018	0.018	0.000	0.000	0.000	0.000
125	A	262	ALA	0	0.006	0.011	18.152	0.018	0.018	0.000	0.000	0.000	0.000
126	A	263	GLY	0	0.015	0.027	20.025	0.006	0.006	0.000	0.000	0.000	0.000
127	A	264	ASN	0	-0.116	-0.063	23.197	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	265	GLY	0	0.001	-0.019	22.834	0.016	0.016	0.000	0.000	0.000	0.000
129	A	266	GLY	0	0.015	-0.006	19.260	0.015	0.015	0.000	0.000	0.000	0.000
130	A	267	PRO	0	-0.074	-0.038	14.813	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	268	PRO	0	0.030	-0.005	15.573	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	269	GLU	-1	-0.836	-0.888	13.849	-0.362	-0.362	0.000	0.000	0.000	0.000
133	A	270	GLY	0	0.012	0.011	11.538	-0.111	-0.111	0.000	0.000	0.000	0.000
134	A	271	SER	0	-0.037	-0.047	12.160	0.094	0.094	0.000	0.000	0.000	0.000
135	A	272	LEU	0	0.037	0.012	11.506	-0.149	-0.149	0.000	0.000	0.000	0.000
136	A	273	ASP	-1	-0.832	-0.898	12.778	-0.735	-0.735	0.000	0.000	0.000	0.000
137	A	274	VAL	0	-0.008	-0.004	6.173	0.035	0.035	0.000	0.000	0.000	0.000
138	A	275	LEU	0	0.047	0.019	9.612	0.015	0.015	0.000	0.000	0.000	0.000
139	A	276	GLN	0	0.061	0.049	11.132	0.144	0.144	0.000	0.000	0.000	0.000
140	A	277	SER	0	0.019	0.020	10.677	0.073	0.073	0.000	0.000	0.000	0.000
141	A	278	TRP	0	-0.005	-0.004	5.361	0.200	0.200	0.000	0.000	0.000	0.000
142	A	279	CYS	0	0.031	0.003	12.146	0.118	0.118	0.000	0.000	0.000	0.000
143	A	280	GLU	-1	-0.869	-0.920	15.573	-0.394	-0.394	0.000	0.000	0.000	0.000
144	A	281	LYS	1	0.894	0.956	11.589	0.772	0.772	0.000	0.000	0.000	0.000
145	A	282	LEU	0	0.006	-0.002	14.884	0.044	0.044	0.000	0.000	0.000	0.000
146	A	283	ALA	0	0.008	-0.023	17.411	0.039	0.039	0.000	0.000	0.000	0.000
147	A	284	GLU	-1	-0.882	-0.916	19.414	-0.310	-0.310	0.000	0.000	0.000	0.000
148	A	285	ILE	0	-0.020	-0.007	18.350	0.023	0.023	0.000	0.000	0.000	0.000
149	A	286	ILE	0	-0.016	0.009	21.381	0.026	0.026	0.000	0.000	0.000	0.000
150	A	287	TRP	0	0.022	-0.003	23.037	0.020	0.020	0.000	0.000	0.000	0.000
151	A	288	GLN	0	0.034	0.012	23.257	0.006	0.006	0.000	0.000	0.000	0.000
152	A	289	ASN	0	0.022	-0.023	23.872	0.024	0.024	0.000	0.000	0.000	0.000
153	A	290	ARG	1	0.897	0.957	27.333	0.118	0.118	0.000	0.000	0.000	0.000
154	A	291	GLN	0	-0.037	-0.035	28.975	0.001	0.001	0.000	0.000	0.000	0.000
155	A	292	GLN	0	-0.039	0.018	27.459	0.015	0.015	0.000	0.000	0.000	0.000
156	A	293	ILE	0	0.047	0.022	30.727	0.006	0.006	0.000	0.000	0.000	0.000
157	A	294	ARG	1	0.848	0.923	33.361	0.085	0.085	0.000	0.000	0.000	0.000
158	A	295	ARG	1	0.902	0.945	34.063	0.084	0.084	0.000	0.000	0.000	0.000
159	A	296	ALA	0	0.032	0.017	35.674	0.004	0.004	0.000	0.000	0.000	0.000
160	A	297	GLU	-1	-0.819	-0.895	37.028	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	298	HIS	0	-0.025	-0.010	39.475	0.002	0.002	0.000	0.000	0.000	0.000
162	A	299	LEU	0	-0.021	-0.004	39.088	0.002	0.002	0.000	0.000	0.000	0.000
163	A	300	CYS	0	0.014	0.002	40.447	0.004	0.004	0.000	0.000	0.000	0.000
164	A	301	GLN	0	-0.073	-0.033	42.019	0.000	0.000	0.000	0.000	0.000	0.000
165	A	302	GLN	0	-0.042	-0.034	44.980	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	303	LEU	0	-0.064	-0.011	46.300	0.001	0.001	0.000	0.000	0.000	0.000
167	A	304	PRO	0	0.051	0.021	46.735	0.000	0.000	0.000	0.000	0.000	0.000
168	A	305	ILE	0	-0.017	-0.019	43.810	0.001	0.001	0.000	0.000	0.000	0.000
169	A	306	PRO	0	0.046	0.031	46.714	0.001	0.001	0.000	0.000	0.000	0.000
170	A	307	GLY	0	0.004	0.010	45.337	0.002	0.002	0.000	0.000	0.000	0.000
171	A	308	PRO	0	-0.008	-0.003	41.227	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	309	VAL	0	0.024	0.005	39.586	0.000	0.000	0.000	0.000	0.000	0.000
173	A	310	GLU	-1	-0.900	-0.958	39.522	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	311	GLU	-1	-0.886	-0.934	39.191	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	312	MET	0	-0.010	0.004	35.677	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	313	LEU	0	-0.004	0.000	34.884	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	314	ALA	0	0.035	0.018	35.238	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	315	GLU	-1	-0.919	-0.948	32.332	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	316	VAL	0	-0.011	-0.021	30.218	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	317	ASN	0	-0.086	-0.070	30.573	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	318	ALA	0	0.016	0.017	32.198	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	319	THR	0	0.009	0.005	27.608	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	320	ILE	0	-0.041	-0.009	26.395	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	321	THR	0	-0.009	-0.016	27.214	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	322	ASP	-1	-0.872	-0.920	27.292	-0.060	-0.060	0.000	0.000	0.000	0.000
186	A	323	ILE	0	-0.075	-0.050	21.153	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	324	ILE	0	0.024	0.003	23.079	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	325	SER	0	0.001	0.007	24.579	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	326	ALA	0	0.000	0.025	21.909	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	327	LEU	0	-0.006	0.025	18.502	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	328	VAL	0	0.024	0.012	21.298	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	329	THR	0	-0.025	-0.027	23.234	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	330	SER	0	-0.059	-0.038	19.850	0.001	0.001	0.000	0.000	0.000	0.000
194	A	331	THR	0	-0.047	-0.045	17.519	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	332	PHE	0	-0.021	-0.009	19.906	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	333	ILE	0	-0.015	-0.010	17.075	0.022	0.022	0.000	0.000	0.000	0.000
197	A	334	ILE	0	0.017	0.005	21.338	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	335	GLU	-1	-0.845	-0.902	18.826	-0.368	-0.368	0.000	0.000	0.000	0.000
199	A	336	LYS	1	0.950	0.979	20.271	0.209	0.209	0.000	0.000	0.000	0.000
200	A	337	GLN	0	0.091	0.018	22.037	0.030	0.030	0.000	0.000	0.000	0.000
201	A	338	PRO	0	-0.026	-0.009	24.610	0.002	0.002	0.000	0.000	0.000	0.000
202	A	339	PRO	0	-0.006	-0.022	27.996	0.004	0.004	0.000	0.000	0.000	0.000
203	A	340	GLN	0	0.068	0.042	25.874	0.000	0.000	0.000	0.000	0.000	0.000
204	A	341	VAL	0	-0.007	0.024	29.940	0.008	0.008	0.000	0.000	0.000	0.000
205	A	342	LEU	0	-0.023	0.005	33.240	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	343	LYS	1	0.937	0.978	35.681	0.053	0.053	0.000	0.000	0.000	0.000
207	A	344	THR	0	-0.021	-0.039	39.445	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	345	GLN	0	-0.031	0.005	41.684	0.001	0.001	0.000	0.000	0.000	0.000
209	A	346	THR	0	0.019	0.011	36.818	0.002	0.002	0.000	0.000	0.000	0.000
210	A	347	LYS	1	0.916	0.973	34.883	0.104	0.104	0.000	0.000	0.000	0.000
211	A	348	PHE	0	0.037	0.021	31.511	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	349	ALA	0	-0.018	-0.025	29.760	0.000	0.000	0.000	0.000	0.000	0.000
213	A	350	ALA	0	0.044	0.031	27.070	0.002	0.002	0.000	0.000	0.000	0.000
214	A	351	THR	0	-0.069	-0.014	23.384	0.002	0.002	0.000	0.000	0.000	0.000
215	A	352	VAL	0	0.023	0.021	23.635	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	353	ARG	1	0.839	0.908	16.813	0.460	0.460	0.000	0.000	0.000	0.000
217	A	354	LEU	0	0.003	0.014	21.925	0.009	0.009	0.000	0.000	0.000	0.000
218	A	355	LEU	0	-0.040	-0.026	15.383	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	356	VAL	0	0.031	-0.002	19.055	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	357	GLY	0	-0.017	-0.013	20.936	0.009	0.009	0.000	0.000	0.000	0.000
221	A	358	GLY	0	0.042	0.026	21.800	0.013	0.013	0.000	0.000	0.000	0.000
222	A	359	LYS	1	0.796	0.893	19.041	0.391	0.391	0.000	0.000	0.000	0.000
223	A	360	LEU	0	-0.011	0.008	23.084	0.020	0.020	0.000	0.000	0.000	0.000
224	A	361	ASN	0	0.011	-0.007	25.596	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	362	VAL	0	0.007	0.008	27.001	0.013	0.013	0.000	0.000	0.000	0.000
226	A	363	HIS	0	0.008	-0.009	27.334	0.014	0.014	0.000	0.000	0.000	0.000
227	A	364	MET	0	-0.045	-0.012	29.234	0.008	0.008	0.000	0.000	0.000	0.000
228	A	365	ASN	0	-0.014	-0.012	32.446	0.012	0.012	0.000	0.000	0.000	0.000
229	A	366	PRO	0	-0.008	0.028	31.031	0.002	0.002	0.000	0.000	0.000	0.000
230	A	367	PRO	0	0.024	0.028	30.119	0.009	0.009	0.000	0.000	0.000	0.000
231	A	368	GLN	0	-0.001	-0.016	32.324	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	369	VAL	0	-0.018	0.003	28.687	0.002	0.002	0.000	0.000	0.000	0.000
233	A	370	LYS	1	0.865	0.906	31.982	0.084	0.084	0.000	0.000	0.000	0.000
234	A	371	ALA	0	0.013	0.000	32.673	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	372	THR	0	-0.030	-0.032	33.848	0.008	0.008	0.000	0.000	0.000	0.000
236	A	373	ILE	0	-0.010	0.012	34.618	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	374	ILE	0	-0.007	0.010	34.350	0.004	0.004	0.000	0.000	0.000	0.000
238	A	375	SER	0	0.047	0.010	35.508	0.000	0.000	0.000	0.000	0.000	0.000
239	A	376	GLU	-1	-0.792	-0.906	34.487	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	377	GLN	0	-0.021	-0.030	35.518	0.002	0.002	0.000	0.000	0.000	0.000
241	A	378	GLN	0	0.032	0.037	37.689	0.000	0.000	0.000	0.000	0.000	0.000
242	A	379	ALA	0	0.012	0.026	31.978	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	380	LYS	1	0.832	0.906	33.249	0.021	0.021	0.000	0.000	0.000	0.000
244	A	381	SER	0	0.031	0.016	34.925	0.000	0.000	0.000	0.000	0.000	0.000
245	A	382	LEU	0	-0.092	-0.041	31.626	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	383	LEU	0	-0.001	-0.006	28.709	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	384	LYS	1	0.822	0.903	32.564	0.022	0.022	0.000	0.000	0.000	0.000
248	A	385	ASN	0	-0.005	-0.027	34.673	0.005	0.005	0.000	0.000	0.000	0.000
249	A	386	GLU	-1	-0.791	-0.856	36.543	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	387	ASN	0	-0.070	-0.031	36.434	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	388	THR	0	0.024	0.019	40.432	0.004	0.004	0.000	0.000	0.000	0.000
252	A	389	ARG	1	0.869	0.910	36.367	0.062	0.062	0.000	0.000	0.000	0.000
253	A	390	ASN	0	-0.020	0.010	40.449	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	391	GLU	-1	-0.797	-0.879	40.983	-0.050	-0.050	0.000	0.000	0.000	0.000
255	A	392	CYS	0	-0.040	-0.036	39.349	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	393	SER	0	0.041	-0.001	40.460	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	394	GLY	0	0.055	0.024	39.686	0.000	0.000	0.000	0.000	0.000	0.000
258	A	395	GLU	-1	-0.894	-0.927	40.742	-0.047	-0.047	0.000	0.000	0.000	0.000
259	A	396	ILE	0	0.003	-0.002	40.688	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	397	LEU	0	0.046	0.005	35.597	0.001	0.001	0.000	0.000	0.000	0.000
261	A	398	ASN	0	-0.032	0.003	39.104	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	399	ASN	0	-0.024	-0.049	35.222	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	400	CYS	0	-0.015	0.016	35.164	0.001	0.001	0.000	0.000	0.000	0.000
264	A	401	CYS	0	-0.021	0.023	32.069	0.004	0.004	0.000	0.000	0.000	0.000
265	A	402	VAL	0	0.031	0.011	33.353	0.000	0.000	0.000	0.000	0.000	0.000
266	A	403	MET	0	-0.062	-0.004	25.478	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	404	GLU	-1	-0.891	-0.970	28.239	-0.176	-0.176	0.000	0.000	0.000	0.000
268	A	405	TYR	0	0.003	-0.007	23.838	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	406	HIS	0	0.002	0.024	23.815	0.012	0.012	0.000	0.000	0.000	0.000
270	A	407	GLN	0	0.054	-0.004	24.008	-0.035	-0.035	0.000	0.000	0.000	0.000
271	A	408	ALA	0	-0.035	-0.006	22.524	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	409	THR	0	0.014	-0.008	18.789	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	410	GLY	0	-0.027	-0.004	19.213	-0.039	-0.039	0.000	0.000	0.000	0.000
274	A	411	THR	0	-0.009	0.007	18.760	0.000	0.000	0.000	0.000	0.000	0.000
275	A	412	LEU	0	-0.023	-0.008	21.301	0.025	0.025	0.000	0.000	0.000	0.000
276	A	413	SER	0	0.032	0.017	23.583	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	414	ALA	0	0.103	0.050	24.763	0.016	0.016	0.000	0.000	0.000	0.000
278	A	415	HIS	0	-0.078	-0.030	24.343	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	416	PHE	0	0.038	0.003	28.599	0.015	0.015	0.000	0.000	0.000	0.000
280	A	417	ARG	1	0.946	0.955	30.830	0.154	0.154	0.000	0.000	0.000	0.000
281	A	418	ASN	0	-0.073	-0.054	32.195	0.001	0.001	0.000	0.000	0.000	0.000
282	A	419	MET	0	0.004	0.050	30.913	0.007	0.007	0.000	0.000	0.000	0.000
283	A	420	SER	0	-0.019	-0.040	36.143	0.004	0.004	0.000	0.000	0.000	0.000
284	A	421	LEU	0	0.074	0.051	36.675	0.000	0.000	0.000	0.000	0.000	0.000
285	A	422	LYS	1	0.907	0.945	40.010	0.063	0.063	0.000	0.000	0.000	0.000
286	A	423	ARG	1	0.899	0.960	41.856	0.047	0.047	0.000	0.000	0.000	0.000
287	A	433	GLU	-1	-0.885	-0.931	42.583	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	434	SER	0	-0.081	-0.079	42.115	0.000	0.000	0.000	0.000	0.000	0.000
289	A	435	VAL	0	0.063	0.027	42.234	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	436	THR	0	-0.056	-0.037	39.143	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	437	GLU	-1	-0.785	-0.875	37.693	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	438	GLU	-1	-0.922	-0.950	37.505	-0.030	-0.030	0.000	0.000	0.000	0.000
293	A	439	LYS	1	0.847	0.940	31.498	0.018	0.018	0.000	0.000	0.000	0.000
294	A	440	PHE	0	-0.040	-0.022	34.458	0.001	0.001	0.000	0.000	0.000	0.000
295	A	441	THR	0	-0.040	-0.036	29.250	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	442	VAL	0	-0.006	-0.014	30.349	0.003	0.003	0.000	0.000	0.000	0.000
297	A	443	LEU	0	0.002	0.005	29.845	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	444	PHE	0	-0.024	-0.035	28.030	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	445	GLU	-1	-0.843	-0.928	29.371	-0.087	-0.087	0.000	0.000	0.000	0.000
300	A	446	SER	0	-0.004	-0.016	29.744	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	447	GLN	0	-0.013	-0.006	31.529	0.005	0.005	0.000	0.000	0.000	0.000
302	A	448	PHE	0	0.021	0.003	26.832	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	449	SER	0	0.008	0.016	32.444	0.005	0.005	0.000	0.000	0.000	0.000
304	A	450	VAL	0	-0.032	-0.010	27.585	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	451	GLY	0	0.039	0.025	30.405	0.008	0.008	0.000	0.000	0.000	0.000
306	A	452	SER	0	-0.042	-0.040	31.686	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	453	ASN	0	-0.034	-0.023	35.295	0.008	0.008	0.000	0.000	0.000	0.000
308	A	454	GLU	-1	-0.771	-0.850	33.965	-0.093	-0.093	0.000	0.000	0.000	0.000
309	A	455	LEU	0	0.013	0.027	29.924	0.003	0.003	0.000	0.000	0.000	0.000
310	A	456	VAL	0	0.060	0.020	33.049	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	457	PHE	0	0.002	-0.001	28.966	0.003	0.003	0.000	0.000	0.000	0.000
312	A	458	GLN	0	0.027	0.000	31.710	0.000	0.000	0.000	0.000	0.000	0.000
313	A	459	VAL	0	-0.009	0.027	26.332	0.003	0.003	0.000	0.000	0.000	0.000
314	A	460	LYS	1	0.903	0.938	27.894	0.089	0.089	0.000	0.000	0.000	0.000
315	A	461	THR	0	-0.029	-0.017	23.655	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	462	LEU	0	0.011	0.017	26.174	0.005	0.005	0.000	0.000	0.000	0.000
317	A	463	SER	0	0.005	0.002	25.664	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	464	LEU	0	-0.032	-0.003	21.981	0.013	0.013	0.000	0.000	0.000	0.000
319	A	465	PRO	0	0.002	0.019	26.106	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	466	VAL	0	-0.045	-0.037	29.355	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	467	VAL	0	0.004	-0.004	32.045	0.005	0.005	0.000	0.000	0.000	0.000
322	A	468	VAL	0	-0.011	-0.004	35.231	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	469	ILE	0	-0.009	-0.003	38.126	0.005	0.005	0.000	0.000	0.000	0.000
324	A	470	VAL	0	-0.015	-0.018	40.775	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	471	HIS	0	-0.003	-0.024	43.331	0.003	0.003	0.000	0.000	0.000	0.000
326	A	472	GLY	0	0.081	0.081	45.512	0.000	0.000	0.000	0.000	0.000	0.000
327	A	473	SER	0	-0.095	-0.126	40.823	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	474	GLN	0	0.016	0.022	41.546	0.004	0.004	0.000	0.000	0.000	0.000
329	A	475	ASP	-1	-0.821	-0.889	36.639	-0.047	-0.047	0.000	0.000	0.000	0.000
330	A	476	HIS	1	0.820	0.885	36.428	0.026	0.026	0.000	0.000	0.000	0.000
331	A	477	ASN	0	0.079	0.040	36.886	0.004	0.004	0.000	0.000	0.000	0.000
332	A	478	ALA	0	0.062	0.047	35.951	0.002	0.002	0.000	0.000	0.000	0.000
333	A	479	THR	0	-0.050	-0.032	32.291	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	480	ALA	0	0.019	0.030	32.016	0.000	0.000	0.000	0.000	0.000	0.000
335	A	481	THR	0	0.008	-0.002	32.201	0.001	0.001	0.000	0.000	0.000	0.000
336	A	482	VAL	0	0.002	0.013	28.723	0.000	0.000	0.000	0.000	0.000	0.000
337	A	483	LEU	0	-0.023	0.007	27.562	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	484	TRP	0	0.031	-0.008	27.609	0.002	0.002	0.000	0.000	0.000	0.000
339	A	485	ASP	-1	-0.792	-0.868	27.813	-0.029	-0.029	0.000	0.000	0.000	0.000
340	A	486	ASN	0	-0.017	-0.023	24.086	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	487	ALA	0	-0.040	-0.024	23.292	0.000	0.000	0.000	0.000	0.000	0.000
342	A	488	PHE	0	0.005	-0.016	23.537	0.008	0.008	0.000	0.000	0.000	0.000
343	A	489	ALA	0	-0.058	0.003	23.841	0.005	0.005	0.000	0.000	0.000	0.000
344	A	490	GLU	-1	-0.854	-0.929	23.515	0.064	0.064	0.000	0.000	0.000	0.000
345	A	491	PRO	0	-0.015	-0.020	20.222	-0.020	-0.020	0.000	0.000	0.000	0.000
346	A	492	GLY	0	-0.009	0.001	22.263	0.006	0.006	0.000	0.000	0.000	0.000
347	A	493	ARG	1	0.753	0.870	24.465	0.032	0.032	0.000	0.000	0.000	0.000
348	A	494	VAL	0	0.041	0.001	27.553	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	495	PRO	0	-0.017	-0.028	29.205	0.003	0.003	0.000	0.000	0.000	0.000
350	A	496	PHE	0	-0.008	-0.004	28.227	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	497	ALA	0	0.033	0.034	30.325	0.003	0.003	0.000	0.000	0.000	0.000
352	A	498	VAL	0	-0.030	0.001	29.336	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	499	PRO	0	0.042	0.019	28.848	0.001	0.001	0.000	0.000	0.000	0.000
354	A	500	ASP	-1	-0.838	-0.898	31.748	0.017	0.017	0.000	0.000	0.000	0.000
355	A	501	LYS	1	0.862	0.902	34.584	-0.033	-0.033	0.000	0.000	0.000	0.000
356	A	502	VAL	0	0.004	0.015	28.958	0.002	0.002	0.000	0.000	0.000	0.000
357	A	503	LEU	0	0.039	0.029	29.714	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	504	TRP	0	0.027	0.017	30.049	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	505	PRO	0	0.031	0.007	27.506	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	506	GLN	0	0.080	0.040	25.422	0.000	0.000	0.000	0.000	0.000	0.000
361	A	507	LEU	0	0.041	0.014	26.515	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	508	CYS	0	-0.097	-0.027	28.230	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	509	GLU	-1	-0.935	-0.969	21.389	0.106	0.106	0.000	0.000	0.000	0.000
364	A	510	ALA	0	0.006	0.013	24.266	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	511	LEU	0	-0.009	-0.014	25.929	-0.012	-0.012	0.000	0.000	0.000	0.000
366	A	512	ASN	0	0.012	0.013	25.554	-0.015	-0.015	0.000	0.000	0.000	0.000
367	A	513	MET	0	-0.073	-0.010	20.196	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	514	LYS	1	0.989	0.988	24.277	0.040	0.040	0.000	0.000	0.000	0.000
369	A	515	PHE	0	0.030	-0.003	26.860	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	516	LYS	1	0.830	0.927	22.764	-0.033	-0.033	0.000	0.000	0.000	0.000
371	A	517	ALA	0	0.000	0.015	24.191	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	518	GLU	-1	-0.815	-0.871	25.805	-0.063	-0.063	0.000	0.000	0.000	0.000
373	A	519	VAL	0	-0.056	-0.053	29.449	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	520	GLN	0	-0.054	-0.022	26.834	0.006	0.006	0.000	0.000	0.000	0.000
375	A	521	SER	0	0.039	0.015	27.458	0.005	0.005	0.000	0.000	0.000	0.000
376	A	522	ASN	0	-0.018	-0.019	22.344	0.004	0.004	0.000	0.000	0.000	0.000
377	A	523	ARG	1	0.922	0.961	25.233	-0.029	-0.029	0.000	0.000	0.000	0.000
378	A	524	GLY	0	0.045	0.008	27.065	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	525	LEU	0	-0.015	-0.001	27.926	0.001	0.001	0.000	0.000	0.000	0.000
380	A	526	THR	0	-0.033	-0.036	29.295	0.012	0.012	0.000	0.000	0.000	0.000
381	A	527	LYS	1	1.014	0.988	28.345	-0.109	-0.109	0.000	0.000	0.000	0.000
382	A	528	GLU	-1	-0.854	-0.925	31.339	0.063	0.063	0.000	0.000	0.000	0.000
383	A	529	ASN	0	-0.012	0.016	32.888	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	530	LEU	0	0.052	0.010	28.540	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	531	VAL	0	0.045	0.036	33.257	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	532	PHE	0	0.005	0.023	36.364	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	533	LEU	0	-0.053	-0.029	33.575	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	534	ALA	0	0.048	0.028	35.748	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	535	GLN	0	-0.040	-0.028	37.421	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	536	LYS	1	0.819	0.904	40.235	-0.024	-0.024	0.000	0.000	0.000	0.000
391	A	537	LEU	0	-0.087	-0.046	36.780	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	538	PHE	0	-0.010	-0.025	36.022	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	539	ASN	0	-0.061	-0.015	41.314	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	540	ILE	0	0.007	0.011	42.130	0.000	0.000	0.000	0.000	0.000	0.000
395	A	541	SER	0	0.041	0.004	43.739	0.000	0.000	0.000	0.000	0.000	0.000
396	A	542	SER	0	-0.025	0.005	40.809	0.000	0.000	0.000	0.000	0.000	0.000
397	A	543	ASN	0	0.040	0.018	40.889	0.002	0.002	0.000	0.000	0.000	0.000
398	A	544	HIS	1	0.784	0.886	36.390	-0.087	-0.087	0.000	0.000	0.000	0.000
399	A	545	LEU	0	0.049	0.023	30.578	0.000	0.000	0.000	0.000	0.000	0.000
400	A	546	GLU	-1	-0.852	-0.929	32.278	0.101	0.101	0.000	0.000	0.000	0.000
401	A	547	ASP	-1	-0.808	-0.887	33.519	0.079	0.079	0.000	0.000	0.000	0.000
402	A	548	TYR	0	-0.046	-0.070	34.690	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	549	ASN	0	-0.038	-0.005	30.611	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	550	SER	0	0.037	0.012	31.899	0.003	0.003	0.000	0.000	0.000	0.000
405	A	551	MET	0	-0.062	-0.010	34.447	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	552	SER	0	-0.002	-0.020	34.353	0.003	0.003	0.000	0.000	0.000	0.000
407	A	553	VAL	0	-0.027	-0.017	34.381	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	554	SER	0	0.017	-0.002	35.051	0.000	0.000	0.000	0.000	0.000	0.000
409	A	555	TRP	0	0.074	0.021	34.416	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	556	SER	0	-0.024	-0.052	36.869	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	557	GLN	0	0.036	0.028	38.980	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	558	PHE	0	-0.035	-0.015	32.747	0.002	0.002	0.000	0.000	0.000	0.000
413	A	559	ASN	0	-0.086	-0.082	37.570	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	560	ARG	1	0.840	0.957	39.606	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	561	GLU	-1	-0.782	-0.901	42.641	0.013	0.013	0.000	0.000	0.000	0.000
416	A	562	ASN	0	-0.079	-0.044	43.674	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	563	LEU	0	0.002	-0.004	41.859	0.002	0.002	0.000	0.000	0.000	0.000
418	A	564	PRO	0	0.046	0.019	45.721	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	565	GLY	0	-0.052	-0.009	48.657	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	566	TRP	0	-0.039	-0.025	47.009	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	567	ASN	0	-0.018	-0.005	49.557	0.001	0.001	0.000	0.000	0.000	0.000
422	A	568	TYR	0	0.012	0.000	44.031	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	569	THR	0	-0.017	0.006	41.050	0.003	0.003	0.000	0.000	0.000	0.000
424	A	570	PHE	0	0.055	0.017	34.911	0.000	0.000	0.000	0.000	0.000	0.000
425	A	571	TRP	0	0.003	0.002	31.581	0.001	0.001	0.000	0.000	0.000	0.000
426	A	572	GLN	0	-0.008	-0.006	37.705	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	573	TRP	0	0.022	0.024	38.106	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	574	PHE	0	0.018	-0.011	31.588	0.000	0.000	0.000	0.000	0.000	0.000
429	A	575	ASP	-1	-0.863	-0.930	35.766	-0.024	-0.024	0.000	0.000	0.000	0.000
430	A	576	GLY	0	0.052	0.013	36.816	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	577	VAL	0	-0.013	0.002	36.200	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	578	MET	0	-0.027	0.002	31.829	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	579	GLU	-1	-0.827	-0.885	35.065	-0.041	-0.041	0.000	0.000	0.000	0.000
434	A	580	VAL	0	0.000	-0.019	37.453	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	581	LEU	0	-0.026	-0.008	34.843	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	582	LYS	1	0.813	0.903	32.339	0.050	0.050	0.000	0.000	0.000	0.000
437	A	583	LYS	1	0.793	0.907	34.961	0.030	0.030	0.000	0.000	0.000	0.000
438	A	584	HIS	0	0.002	-0.017	38.318	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	585	HIS	1	0.792	0.910	38.286	0.013	0.013	0.000	0.000	0.000	0.000
440	A	586	LYS	1	0.915	0.980	30.853	0.051	0.051	0.000	0.000	0.000	0.000
441	A	587	PRO	0	0.016	0.013	33.722	0.003	0.003	0.000	0.000	0.000	0.000
442	A	588	HIS	0	0.045	0.006	34.838	0.004	0.004	0.000	0.000	0.000	0.000
443	A	589	TRP	0	0.054	0.031	31.344	0.005	0.005	0.000	0.000	0.000	0.000
444	A	590	ASN	0	-0.006	0.009	29.781	0.003	0.003	0.000	0.000	0.000	0.000
445	A	591	ASP	-1	-0.839	-0.884	31.902	0.002	0.002	0.000	0.000	0.000	0.000
446	A	592	GLY	0	0.012	0.011	34.927	0.004	0.004	0.000	0.000	0.000	0.000
447	A	593	ALA	0	-0.046	-0.016	36.001	0.003	0.003	0.000	0.000	0.000	0.000
448	A	594	ILE	0	-0.072	-0.028	37.623	0.000	0.000	0.000	0.000	0.000	0.000
449	A	595	LEU	0	0.032	0.022	37.936	0.001	0.001	0.000	0.000	0.000	0.000
450	A	596	GLY	0	0.027	0.001	38.252	0.003	0.003	0.000	0.000	0.000	0.000
451	A	597	PHE	0	-0.068	-0.031	34.199	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	598	VAL	0	0.072	0.045	39.186	0.004	0.004	0.000	0.000	0.000	0.000
453	A	599	ASN	0	0.034	0.007	42.412	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	600	LYS	1	0.921	0.957	45.694	-0.017	-0.017	0.000	0.000	0.000	0.000
455	A	601	GLN	0	0.011	-0.005	48.562	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	602	GLN	0	0.081	0.043	42.473	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	603	ALA	0	-0.018	-0.021	46.438	0.000	0.000	0.000	0.000	0.000	0.000
458	A	604	HIS	0	-0.058	-0.037	47.601	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	605	ASP	-1	-0.819	-0.904	47.952	0.034	0.034	0.000	0.000	0.000	0.000
460	A	606	LEU	0	-0.062	-0.030	43.051	0.001	0.001	0.000	0.000	0.000	0.000
461	A	607	LEU	0	0.003	-0.005	47.071	0.000	0.000	0.000	0.000	0.000	0.000
462	A	608	ILE	0	-0.022	0.009	49.826	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	609	ASN	0	-0.004	-0.001	49.984	0.000	0.000	0.000	0.000	0.000	0.000
464	A	610	LYS	1	0.880	0.958	46.719	-0.035	-0.035	0.000	0.000	0.000	0.000
465	A	611	PRO	0	0.059	0.020	50.405	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	612	ASP	-1	-0.744	-0.867	53.133	0.016	0.016	0.000	0.000	0.000	0.000
467	A	613	GLY	0	0.050	0.016	53.683	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	614	THR	0	-0.074	-0.045	48.056	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	615	PHE	0	-0.005	-0.013	46.174	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	616	LEU	0	-0.011	-0.003	44.086	0.002	0.002	0.000	0.000	0.000	0.000
471	A	617	LEU	0	-0.021	-0.002	42.354	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	618	ARG	1	0.847	0.923	42.487	-0.015	-0.015	0.000	0.000	0.000	0.000
473	A	619	PHE	0	0.001	-0.023	37.239	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	620	SER	0	-0.007	-0.019	42.845	0.001	0.001	0.000	0.000	0.000	0.000
475	A	621	ASP	-1	-0.770	-0.854	45.285	0.016	0.016	0.000	0.000	0.000	0.000
476	A	622	SER	0	-0.075	-0.037	46.324	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	623	GLU	-1	-0.810	-0.920	47.896	-0.005	-0.005	0.000	0.000	0.000	0.000
478	A	624	ILE	0	-0.024	-0.017	45.636	0.000	0.000	0.000	0.000	0.000	0.000
479	A	625	GLY	0	0.025	0.027	43.227	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	626	GLY	0	0.005	0.004	43.662	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	627	ILE	0	-0.052	-0.017	41.119	0.002	0.002	0.000	0.000	0.000	0.000
482	A	628	THR	0	0.000	0.021	45.216	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	629	ILE	0	0.010	-0.006	47.024	0.002	0.002	0.000	0.000	0.000	0.000
484	A	630	ALA	0	-0.012	-0.014	48.458	0.000	0.000	0.000	0.000	0.000	0.000
485	A	631	TRP	0	0.034	-0.016	49.501	0.000	0.000	0.000	0.000	0.000	0.000
486	A	632	LYS	1	0.787	0.899	52.051	-0.020	-0.020	0.000	0.000	0.000	0.000
487	A	633	PHE	0	-0.020	-0.024	54.517	0.000	0.000	0.000	0.000	0.000	0.000
488	A	634	ASP	-1	-0.775	-0.899	57.819	0.020	0.020	0.000	0.000	0.000	0.000
489	A	635	SER	0	-0.073	-0.020	60.169	0.001	0.001	0.000	0.000	0.000	0.000
490	A	636	PRO	0	-0.088	-0.027	58.363	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	637	ASP	-1	-0.768	-0.884	59.452	0.015	0.015	0.000	0.000	0.000	0.000
492	A	638	ARG	1	0.916	0.937	56.705	-0.023	-0.023	0.000	0.000	0.000	0.000
493	A	639	ASN	0	-0.102	-0.050	56.680	0.001	0.001	0.000	0.000	0.000	0.000
494	A	640	LEU	0	-0.019	0.020	53.527	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	641	TRP	0	0.043	0.018	55.277	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	642	ASN	0	-0.007	0.014	51.748	0.001	0.001	0.000	0.000	0.000	0.000
497	A	643	LEU	0	-0.003	0.025	52.050	0.000	0.000	0.000	0.000	0.000	0.000
498	A	644	LYS	1	0.950	0.959	52.165	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	645	PRO	0	-0.010	-0.005	48.522	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	646	PHE	0	0.016	0.030	48.006	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	647	THR	0	0.008	-0.015	46.322	0.000	0.000	0.000	0.000	0.000	0.000
502	A	648	THR	0	0.089	0.018	43.902	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	649	ARG	1	0.881	0.964	45.579	0.009	0.009	0.000	0.000	0.000	0.000
504	A	650	ASP	-1	-0.787	-0.900	49.201	-0.010	-0.010	0.000	0.000	0.000	0.000
505	A	651	PHE	0	0.047	0.007	44.387	0.000	0.000	0.000	0.000	0.000	0.000
506	A	652	SER	0	-0.044	-0.016	46.589	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	653	ILE	0	-0.049	-0.015	47.622	0.000	0.000	0.000	0.000	0.000	0.000
508	A	654	ARG	1	0.868	0.909	49.987	0.012	0.012	0.000	0.000	0.000	0.000
509	A	655	SER	0	0.042	0.008	45.226	0.002	0.002	0.000	0.000	0.000	0.000
510	A	656	LEU	0	0.007	-0.009	42.843	0.001	0.001	0.000	0.000	0.000	0.000
511	A	657	ALA	0	0.035	0.032	43.963	0.002	0.002	0.000	0.000	0.000	0.000
512	A	658	ASP	-1	-0.765	-0.858	45.967	-0.014	-0.014	0.000	0.000	0.000	0.000
513	A	659	ARG	1	0.772	0.887	48.969	0.011	0.011	0.000	0.000	0.000	0.000
514	A	660	LEU	0	-0.037	-0.022	45.564	0.002	0.002	0.000	0.000	0.000	0.000
515	A	661	GLY	0	0.017	0.010	49.771	0.002	0.002	0.000	0.000	0.000	0.000
516	A	662	ASP	-1	-0.846	-0.880	51.158	-0.007	-0.007	0.000	0.000	0.000	0.000
517	A	663	LEU	0	-0.060	-0.022	52.618	0.001	0.001	0.000	0.000	0.000	0.000
518	A	664	ASN	0	0.003	-0.013	54.112	0.001	0.001	0.000	0.000	0.000	0.000
519	A	665	TYR	0	0.039	0.012	54.646	0.000	0.000	0.000	0.000	0.000	0.000
520	A	666	LEU	0	-0.072	-0.007	50.187	0.002	0.002	0.000	0.000	0.000	0.000
521	A	667	ILE	0	0.034	0.019	51.888	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	668	TYR	0	0.013	-0.001	47.543	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	669	VAL	0	-0.045	-0.008	42.152	0.001	0.001	0.000	0.000	0.000	0.000
524	A	670	PHE	0	0.011	-0.025	41.500	0.003	0.003	0.000	0.000	0.000	0.000
525	A	671	PRO	0	-0.131	-0.049	39.806	0.000	0.000	0.000	0.000	0.000	0.000
526	A	672	ASP	-1	-0.840	-0.923	42.755	0.034	0.034	0.000	0.000	0.000	0.000
527	A	673	ARG	1	0.942	0.989	38.317	-0.028	-0.028	0.000	0.000	0.000	0.000
528	A	674	PRO	0	0.037	0.013	44.358	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	675	LYS	1	0.835	0.907	45.627	-0.003	-0.003	0.000	0.000	0.000	0.000
530	A	676	ASP	-1	-0.841	-0.910	45.684	0.001	0.001	0.000	0.000	0.000	0.000
531	A	677	GLU	-1	-0.915	-0.946	42.041	0.014	0.014	0.000	0.000	0.000	0.000
532	A	678	VAL	0	-0.041	-0.021	40.128	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	679	PHE	0	-0.030	-0.051	41.642	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	680	ALA	0	0.023	0.016	43.903	-0.003	-0.003	0.000	0.000	0.000	0.000
535	A	681	LYS	1	0.806	0.906	36.586	0.007	0.007	0.000	0.000	0.000	0.000
536	A	682	TYR	0	-0.106	-0.102	37.616	-0.005	-0.005	0.000	0.000	0.000	0.000
537	A	683	TYR	0	-0.041	-0.008	43.528	0.000	0.000	0.000	0.000	0.000	0.000
538	A	684	THR	0	0.018	0.005	47.068	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	685	PRO	0	-0.032	-0.006	48.225	0.002	0.002	0.000	0.000	0.000	0.000
540	A	686	VAL	0	0.003	-0.024	51.365	0.000	0.000	0.000	0.000	0.000	0.000
541	A	687	LEU	0	-0.024	0.008	53.716	0.000	0.000	0.000	0.000	0.000	0.000
542	A	688	ALA	0	-0.017	-0.014	55.776	0.001	0.001	0.000	0.000	0.000	0.000
543	A	689	LYS	1	0.974	0.972	57.577	0.012	0.012	0.000	0.000	0.000	0.000
544	A	690	ALA	0	0.037	0.043	57.481	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:138:SER)