FMO DATABASE

FMODB ID: QN82Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-10339013.693433
FMO2-HF: Nuclear repulsion	10120175.945795
FMO2-HF: Total energy	-218837.747637
FMO2-MP2: Total energy	-219482.145622

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.
-28.822	-26.412	17.439	-9.238	-10.612	-0.021

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 : -0.018 / q_NPA : -0.035

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	0.061	0.018	2.632	-4.247	-0.985	0.979	-1.670	-2.572	0.009
4	A	141	HIS	0	0.019	0.007	1.856	-22.424	-24.380	16.311	-7.272	-7.083	-0.029
5	A	142	LEU	0	0.012	0.011	2.786	-1.838	-0.857	0.150	-0.291	-0.840	-0.001
6	A	143	GLN	0	0.076	0.057	5.331	-0.252	-0.129	-0.001	-0.005	-0.117	0.000
7	A	144	ILE	0	-0.011	0.002	6.362	-0.123	-0.123	0.000	0.000	0.000	0.000
8	A	145	ASN	0	-0.054	-0.041	6.308	0.078	0.078	0.000	0.000	0.000	0.000
9	A	146	GLN	0	0.051	0.038	9.439	0.140	0.140	0.000	0.000	0.000	0.000
10	A	147	ARG	1	0.878	0.938	11.016	-0.108	-0.108	0.000	0.000	0.000	0.000
11	A	148	PHE	0	-0.003	-0.015	10.593	0.007	0.007	0.000	0.000	0.000	0.000
12	A	149	GLU	-1	-0.928	-0.960	13.602	-0.262	-0.262	0.000	0.000	0.000	0.000
13	A	150	GLU	-1	-0.885	-0.943	15.651	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	151	LEU	0	-0.022	-0.015	15.814	0.007	0.007	0.000	0.000	0.000	0.000
15	A	152	ARG	1	0.793	0.884	18.029	0.321	0.321	0.000	0.000	0.000	0.000
16	A	153	LEU	0	0.001	0.003	19.143	0.015	0.015	0.000	0.000	0.000	0.000
17	A	154	ILE	0	0.018	0.005	21.517	0.014	0.014	0.000	0.000	0.000	0.000
18	A	155	THR	0	0.015	0.005	22.244	0.010	0.010	0.000	0.000	0.000	0.000
19	A	156	GLN	0	-0.080	-0.043	23.949	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	157	ASP	-1	-0.832	-0.889	25.768	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	158	THR	0	0.068	0.015	27.422	0.007	0.007	0.000	0.000	0.000	0.000
22	A	159	GLU	-1	-0.894	-0.938	28.271	-0.127	-0.127	0.000	0.000	0.000	0.000
23	A	160	ASN	0	-0.019	-0.021	29.407	0.013	0.013	0.000	0.000	0.000	0.000
24	A	161	GLU	-1	-0.773	-0.862	31.877	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	162	LEU	0	0.004	-0.011	33.276	0.004	0.004	0.000	0.000	0.000	0.000
26	A	163	LYS	1	0.828	0.924	33.656	0.083	0.083	0.000	0.000	0.000	0.000
27	A	164	LYS	1	0.877	0.928	34.300	0.055	0.055	0.000	0.000	0.000	0.000
28	A	165	LEU	0	0.015	0.019	37.832	0.004	0.004	0.000	0.000	0.000	0.000
29	A	166	GLN	0	0.006	0.006	39.038	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	167	GLN	0	-0.041	-0.026	39.754	0.001	0.001	0.000	0.000	0.000	0.000
31	A	168	THR	0	-0.002	0.004	42.439	0.002	0.002	0.000	0.000	0.000	0.000
32	A	169	GLN	0	0.017	0.021	43.567	0.003	0.003	0.000	0.000	0.000	0.000
33	A	170	GLU	-1	-0.849	-0.937	44.162	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	171	TYR	0	-0.062	-0.024	46.814	0.002	0.002	0.000	0.000	0.000	0.000
35	A	172	PHE	0	0.025	0.006	48.135	0.002	0.002	0.000	0.000	0.000	0.000
36	A	173	ILE	0	-0.001	-0.003	47.875	0.002	0.002	0.000	0.000	0.000	0.000
37	A	174	ILE	0	-0.014	-0.003	51.233	0.001	0.001	0.000	0.000	0.000	0.000
38	A	175	GLN	0	0.017	0.005	52.313	0.002	0.002	0.000	0.000	0.000	0.000
39	A	176	TYR	0	-0.024	-0.005	53.254	0.002	0.002	0.000	0.000	0.000	0.000
40	A	177	GLN	0	-0.035	-0.033	54.058	0.001	0.001	0.000	0.000	0.000	0.000
41	A	178	GLU	-1	-0.829	-0.879	57.215	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	179	SER	0	-0.034	-0.027	58.593	0.001	0.001	0.000	0.000	0.000	0.000
43	A	180	LEU	0	0.008	-0.013	59.116	0.001	0.001	0.000	0.000	0.000	0.000
44	A	181	ARG	1	0.796	0.891	57.728	0.030	0.030	0.000	0.000	0.000	0.000
45	A	182	ILE	0	-0.026	-0.027	62.865	0.001	0.001	0.000	0.000	0.000	0.000
46	A	183	GLN	0	0.064	0.039	64.103	0.002	0.002	0.000	0.000	0.000	0.000
47	A	184	ALA	0	-0.012	-0.004	65.997	0.001	0.001	0.000	0.000	0.000	0.000
48	A	185	GLN	0	-0.012	0.007	67.674	0.000	0.000	0.000	0.000	0.000	0.000
49	A	186	PHE	0	-0.008	-0.008	68.352	0.001	0.001	0.000	0.000	0.000	0.000
50	A	187	ALA	0	-0.040	-0.010	71.375	0.001	0.001	0.000	0.000	0.000	0.000
51	A	188	GLN	0	-0.040	-0.031	69.422	0.000	0.000	0.000	0.000	0.000	0.000
52	A	189	LEU	0	-0.027	-0.005	73.579	0.000	0.000	0.000	0.000	0.000	0.000
53	A	190	GLY	0	0.028	0.007	75.885	0.001	0.001	0.000	0.000	0.000	0.000
54	A	191	GLN	0	-0.035	-0.003	77.286	0.000	0.000	0.000	0.000	0.000	0.000
55	A	192	LEU	0	-0.001	0.008	79.465	0.000	0.000	0.000	0.000	0.000	0.000
56	A	193	ASN	0	-0.037	-0.040	81.104	0.000	0.000	0.000	0.000	0.000	0.000
57	A	194	PRO	0	0.036	0.021	82.229	0.000	0.000	0.000	0.000	0.000	0.000
58	A	195	GLN	0	0.046	0.015	82.717	0.000	0.000	0.000	0.000	0.000	0.000
59	A	196	GLU	-1	-0.833	-0.883	79.260	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	197	ARG	1	0.856	0.918	76.776	0.014	0.014	0.000	0.000	0.000	0.000
61	A	198	MET	0	0.103	0.081	77.285	0.000	0.000	0.000	0.000	0.000	0.000
62	A	199	SER	0	-0.071	-0.066	76.865	0.000	0.000	0.000	0.000	0.000	0.000
63	A	200	ARG	1	0.831	0.882	73.072	0.015	0.015	0.000	0.000	0.000	0.000
64	A	201	GLU	-1	-0.840	-0.908	72.518	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	202	THR	0	0.013	0.015	71.701	0.000	0.000	0.000	0.000	0.000	0.000
66	A	203	ALA	0	-0.012	-0.009	70.010	0.000	0.000	0.000	0.000	0.000	0.000
67	A	204	LEU	0	-0.012	0.005	67.758	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	205	GLN	0	0.066	0.021	66.767	0.000	0.000	0.000	0.000	0.000	0.000
69	A	206	GLN	0	-0.034	-0.021	66.511	0.000	0.000	0.000	0.000	0.000	0.000
70	A	207	LYS	1	0.915	0.968	63.557	0.017	0.017	0.000	0.000	0.000	0.000
71	A	208	GLN	0	0.010	-0.005	62.181	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	209	VAL	0	-0.005	0.003	61.856	0.000	0.000	0.000	0.000	0.000	0.000
73	A	210	SER	0	-0.048	-0.014	59.990	0.000	0.000	0.000	0.000	0.000	0.000
74	A	211	LEU	0	0.026	0.010	57.264	0.000	0.000	0.000	0.000	0.000	0.000
75	A	212	GLU	-1	-0.763	-0.870	57.111	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	213	THR	0	-0.059	-0.032	56.784	0.000	0.000	0.000	0.000	0.000	0.000
77	A	214	TRP	0	-0.092	-0.051	49.778	0.001	0.001	0.000	0.000	0.000	0.000
78	A	215	LEU	0	0.012	0.001	52.789	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	216	GLN	0	0.023	0.010	52.366	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	217	ARG	1	0.921	0.963	48.717	0.012	0.012	0.000	0.000	0.000	0.000
81	A	218	GLU	-1	-0.805	-0.901	47.631	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	219	ALA	0	0.035	0.017	47.548	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	220	GLN	0	-0.055	-0.031	45.423	0.000	0.000	0.000	0.000	0.000	0.000
84	A	221	THR	0	-0.015	-0.008	43.969	0.001	0.001	0.000	0.000	0.000	0.000
85	A	222	LEU	0	-0.007	0.001	43.045	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	223	GLN	0	-0.005	-0.019	42.494	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	224	GLN	0	-0.057	-0.033	40.352	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	225	TYR	0	0.000	-0.009	38.691	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	226	ARG	1	0.824	0.914	37.591	0.039	0.039	0.000	0.000	0.000	0.000
90	A	227	VAL	0	0.019	0.012	37.211	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	228	GLU	-1	-0.863	-0.923	35.299	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	229	LEU	0	-0.029	-0.011	31.984	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	230	ALA	0	0.022	0.015	32.125	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	231	GLU	-1	-0.827	-0.910	31.829	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	232	LYS	1	0.782	0.861	28.979	0.054	0.054	0.000	0.000	0.000	0.000
96	A	233	HIS	0	-0.024	-0.031	27.601	0.002	0.002	0.000	0.000	0.000	0.000
97	A	234	GLN	0	-0.052	-0.035	27.018	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	235	LYS	1	0.823	0.903	25.782	0.019	0.019	0.000	0.000	0.000	0.000
99	A	236	THR	0	-0.021	-0.001	22.907	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	237	LEU	0	0.045	0.011	22.062	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	238	GLN	0	0.041	0.036	22.498	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	239	LEU	0	-0.023	-0.011	17.226	0.007	0.007	0.000	0.000	0.000	0.000
103	A	240	LEU	0	0.022	0.009	17.859	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	241	ARG	1	0.885	0.924	18.085	0.077	0.077	0.000	0.000	0.000	0.000
105	A	242	LYS	1	0.902	0.962	15.024	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	243	GLN	0	0.020	-0.005	11.592	0.089	0.089	0.000	0.000	0.000	0.000
107	A	244	GLN	0	0.021	-0.002	13.676	-0.074	-0.074	0.000	0.000	0.000	0.000
108	A	245	THR	0	-0.023	-0.034	15.349	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	246	ILE	0	-0.033	-0.001	9.348	0.007	0.007	0.000	0.000	0.000	0.000
110	A	247	ILE	0	-0.026	-0.017	9.977	-0.117	-0.117	0.000	0.000	0.000	0.000
111	A	248	LEU	0	-0.048	-0.026	11.924	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	249	ASP	-1	-0.815	-0.895	14.965	-0.150	-0.150	0.000	0.000	0.000	0.000
113	A	250	ASP	-1	-0.897	-0.938	10.791	0.077	0.077	0.000	0.000	0.000	0.000
114	A	251	GLU	-1	-0.871	-0.943	6.391	-1.860	-1.860	0.000	0.000	0.000	0.000
115	A	252	LEU	0	-0.017	-0.004	10.041	-0.069	-0.069	0.000	0.000	0.000	0.000
116	A	253	ILE	0	-0.004	0.007	13.157	0.016	0.016	0.000	0.000	0.000	0.000
117	A	254	GLN	0	-0.001	0.014	7.350	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	255	TRP	0	-0.023	-0.027	11.218	0.063	0.063	0.000	0.000	0.000	0.000
119	A	256	LYS	1	0.936	0.967	12.619	0.348	0.348	0.000	0.000	0.000	0.000
120	A	257	ARG	1	0.858	0.919	15.190	0.109	0.109	0.000	0.000	0.000	0.000
121	A	258	ARG	1	0.876	0.930	8.279	0.937	0.937	0.000	0.000	0.000	0.000
122	A	259	GLN	0	-0.030	-0.026	14.961	0.060	0.060	0.000	0.000	0.000	0.000
123	A	260	GLN	0	-0.004	0.012	17.901	0.029	0.029	0.000	0.000	0.000	0.000
124	A	261	LEU	0	0.004	0.004	16.902	0.028	0.028	0.000	0.000	0.000	0.000
125	A	262	ALA	0	-0.002	0.010	17.946	0.023	0.023	0.000	0.000	0.000	0.000
126	A	263	GLY	0	0.004	0.011	19.860	0.015	0.015	0.000	0.000	0.000	0.000
127	A	264	ASN	0	-0.058	-0.037	22.783	0.008	0.008	0.000	0.000	0.000	0.000
128	A	265	GLY	0	-0.041	-0.033	23.134	0.020	0.020	0.000	0.000	0.000	0.000
129	A	266	GLY	0	0.007	-0.006	19.275	0.018	0.018	0.000	0.000	0.000	0.000
130	A	267	PRO	0	-0.054	-0.030	14.399	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	268	PRO	0	0.018	-0.009	15.485	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	269	GLU	-1	-0.822	-0.889	14.017	-0.445	-0.445	0.000	0.000	0.000	0.000
133	A	270	GLY	0	-0.014	0.001	11.444	-0.144	-0.144	0.000	0.000	0.000	0.000
134	A	271	SER	0	-0.025	-0.048	12.498	0.078	0.078	0.000	0.000	0.000	0.000
135	A	272	LEU	0	0.050	0.020	12.000	-0.169	-0.169	0.000	0.000	0.000	0.000
136	A	273	ASP	-1	-0.785	-0.858	13.227	-0.776	-0.776	0.000	0.000	0.000	0.000
137	A	274	VAL	0	0.010	0.020	6.720	0.032	0.032	0.000	0.000	0.000	0.000
138	A	275	LEU	0	0.064	0.043	9.537	0.020	0.020	0.000	0.000	0.000	0.000
139	A	276	GLN	0	0.039	0.026	11.167	0.159	0.159	0.000	0.000	0.000	0.000
140	A	277	SER	0	-0.021	-0.014	10.573	0.061	0.061	0.000	0.000	0.000	0.000
141	A	278	TRP	0	0.000	0.002	5.369	0.174	0.174	0.000	0.000	0.000	0.000
142	A	279	CYS	0	0.009	-0.003	12.009	0.146	0.146	0.000	0.000	0.000	0.000
143	A	280	GLU	-1	-0.874	-0.931	15.437	-0.456	-0.456	0.000	0.000	0.000	0.000
144	A	281	LYS	1	0.902	0.949	11.284	0.926	0.926	0.000	0.000	0.000	0.000
145	A	282	LEU	0	0.012	0.001	14.755	0.051	0.051	0.000	0.000	0.000	0.000
146	A	283	ALA	0	-0.003	-0.013	17.393	0.049	0.049	0.000	0.000	0.000	0.000
147	A	284	GLU	-1	-0.832	-0.883	19.874	-0.341	-0.341	0.000	0.000	0.000	0.000
148	A	285	ILE	0	0.001	0.012	18.204	0.029	0.029	0.000	0.000	0.000	0.000
149	A	286	ILE	0	-0.008	0.010	21.180	0.032	0.032	0.000	0.000	0.000	0.000
150	A	287	TRP	0	0.019	0.005	22.906	0.024	0.024	0.000	0.000	0.000	0.000
151	A	288	GLN	0	0.034	0.026	23.053	0.004	0.004	0.000	0.000	0.000	0.000
152	A	289	ASN	0	0.002	-0.022	23.668	0.033	0.033	0.000	0.000	0.000	0.000
153	A	290	ARG	1	0.868	0.934	26.854	0.146	0.146	0.000	0.000	0.000	0.000
154	A	291	GLN	0	-0.031	-0.031	28.711	0.001	0.001	0.000	0.000	0.000	0.000
155	A	292	GLN	0	-0.043	0.001	27.377	0.016	0.016	0.000	0.000	0.000	0.000
156	A	293	ILE	0	0.050	0.019	30.023	0.008	0.008	0.000	0.000	0.000	0.000
157	A	294	ARG	1	0.856	0.909	32.757	0.104	0.104	0.000	0.000	0.000	0.000
158	A	295	ARG	1	0.916	0.942	33.981	0.095	0.095	0.000	0.000	0.000	0.000
159	A	296	ALA	0	0.029	0.021	35.304	0.006	0.006	0.000	0.000	0.000	0.000
160	A	297	GLU	-1	-0.822	-0.902	36.356	-0.062	-0.062	0.000	0.000	0.000	0.000
161	A	298	HIS	0	-0.045	-0.015	38.792	0.002	0.002	0.000	0.000	0.000	0.000
162	A	299	LEU	0	-0.034	-0.025	38.666	0.004	0.004	0.000	0.000	0.000	0.000
163	A	300	CYS	0	-0.012	-0.005	39.981	0.005	0.005	0.000	0.000	0.000	0.000
164	A	301	GLN	0	-0.035	-0.021	41.800	0.000	0.000	0.000	0.000	0.000	0.000
165	A	302	GLN	0	-0.037	-0.019	44.660	0.001	0.001	0.000	0.000	0.000	0.000
166	A	303	LEU	0	-0.043	-0.011	45.868	0.002	0.002	0.000	0.000	0.000	0.000
167	A	304	PRO	0	0.059	0.039	46.077	0.000	0.000	0.000	0.000	0.000	0.000
168	A	305	ILE	0	-0.033	-0.029	43.200	0.001	0.001	0.000	0.000	0.000	0.000
169	A	306	PRO	0	0.001	0.006	46.329	0.001	0.001	0.000	0.000	0.000	0.000
170	A	307	GLY	0	0.014	0.015	45.263	0.003	0.003	0.000	0.000	0.000	0.000
171	A	308	PRO	0	0.009	0.002	40.451	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	309	VAL	0	0.032	0.011	39.087	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	310	GLU	-1	-0.872	-0.935	39.007	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	311	GLU	-1	-0.905	-0.948	38.754	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	312	MET	0	-0.046	-0.024	35.120	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	313	LEU	0	-0.014	-0.009	34.626	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	314	ALA	0	0.021	0.016	34.973	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	315	GLU	-1	-0.877	-0.918	31.726	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	316	VAL	0	0.015	0.006	29.805	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	317	ASN	0	-0.054	-0.054	30.231	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	318	ALA	0	0.017	0.024	31.844	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	319	THR	0	0.007	-0.007	27.342	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	320	ILE	0	-0.042	-0.014	26.130	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	321	THR	0	-0.030	-0.034	26.677	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	322	ASP	-1	-0.856	-0.901	26.712	-0.094	-0.094	0.000	0.000	0.000	0.000
186	A	323	ILE	0	-0.061	-0.038	20.406	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	324	ILE	0	-0.001	-0.004	22.705	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	325	SER	0	-0.005	-0.013	24.332	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	326	ALA	0	-0.007	0.012	21.843	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	327	LEU	0	-0.018	0.006	18.092	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	328	VAL	0	-0.002	0.008	20.855	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	329	THR	0	-0.026	-0.024	23.465	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	330	SER	0	-0.038	-0.029	19.214	0.001	0.001	0.000	0.000	0.000	0.000
194	A	331	THR	0	-0.045	-0.052	17.097	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	332	PHE	0	0.002	0.013	19.560	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	333	ILE	0	-0.014	-0.013	17.020	0.019	0.019	0.000	0.000	0.000	0.000
197	A	334	ILE	0	0.017	0.006	21.230	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	335	GLU	-1	-0.838	-0.899	19.091	-0.433	-0.433	0.000	0.000	0.000	0.000
199	A	336	LYS	1	0.938	0.967	20.125	0.252	0.252	0.000	0.000	0.000	0.000
200	A	337	GLN	0	0.075	0.016	22.000	0.043	0.043	0.000	0.000	0.000	0.000
201	A	338	PRO	0	0.001	0.007	24.453	0.003	0.003	0.000	0.000	0.000	0.000
202	A	339	PRO	0	-0.043	-0.039	27.977	0.004	0.004	0.000	0.000	0.000	0.000
203	A	340	GLN	0	0.015	0.020	26.251	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	341	VAL	0	0.020	0.017	29.830	0.010	0.010	0.000	0.000	0.000	0.000
205	A	342	LEU	0	-0.041	-0.007	33.292	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	343	LYS	1	0.901	0.941	35.915	0.072	0.072	0.000	0.000	0.000	0.000
207	A	344	THR	0	0.023	-0.012	39.700	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	345	GLN	0	0.018	0.010	41.969	0.001	0.001	0.000	0.000	0.000	0.000
209	A	346	THR	0	-0.025	0.003	36.901	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	347	LYS	1	0.867	0.937	34.189	0.133	0.133	0.000	0.000	0.000	0.000
211	A	348	PHE	0	0.028	0.008	31.863	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	349	ALA	0	-0.045	-0.036	30.325	0.000	0.000	0.000	0.000	0.000	0.000
213	A	350	ALA	0	0.055	0.022	27.149	0.001	0.001	0.000	0.000	0.000	0.000
214	A	351	THR	0	-0.084	-0.046	23.730	0.000	0.000	0.000	0.000	0.000	0.000
215	A	352	VAL	0	-0.001	0.022	23.516	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	353	ARG	1	0.787	0.872	16.881	0.555	0.555	0.000	0.000	0.000	0.000
217	A	354	LEU	0	-0.004	0.010	21.938	0.003	0.003	0.000	0.000	0.000	0.000
218	A	355	LEU	0	-0.037	-0.016	15.117	0.001	0.001	0.000	0.000	0.000	0.000
219	A	356	VAL	0	0.054	0.014	18.901	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	357	GLY	0	-0.001	-0.001	20.758	0.017	0.017	0.000	0.000	0.000	0.000
221	A	358	GLY	0	0.046	0.019	22.360	0.021	0.021	0.000	0.000	0.000	0.000
222	A	359	LYS	1	0.754	0.867	19.170	0.424	0.424	0.000	0.000	0.000	0.000
223	A	360	LEU	0	0.008	0.014	23.322	0.027	0.027	0.000	0.000	0.000	0.000
224	A	361	ASN	0	-0.003	-0.009	25.470	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	362	VAL	0	-0.004	-0.011	27.045	0.013	0.013	0.000	0.000	0.000	0.000
226	A	363	HIS	0	0.004	-0.008	27.085	0.013	0.013	0.000	0.000	0.000	0.000
227	A	364	MET	0	-0.042	-0.011	29.059	0.008	0.008	0.000	0.000	0.000	0.000
228	A	365	ASN	0	-0.035	-0.024	32.397	0.015	0.015	0.000	0.000	0.000	0.000
229	A	366	PRO	0	-0.008	0.029	30.702	0.001	0.001	0.000	0.000	0.000	0.000
230	A	367	PRO	0	0.040	0.028	30.238	0.011	0.011	0.000	0.000	0.000	0.000
231	A	368	GLN	0	-0.022	-0.021	32.610	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	369	VAL	0	-0.020	-0.002	29.030	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	370	LYS	1	0.880	0.917	32.302	0.110	0.110	0.000	0.000	0.000	0.000
234	A	371	ALA	0	0.026	0.009	32.686	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	372	THR	0	-0.067	-0.050	33.719	0.011	0.011	0.000	0.000	0.000	0.000
236	A	373	ILE	0	-0.018	0.009	34.686	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	374	ILE	0	-0.036	-0.008	34.145	0.006	0.006	0.000	0.000	0.000	0.000
238	A	375	SER	0	0.057	0.008	35.281	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	376	GLU	-1	-0.784	-0.900	34.216	-0.054	-0.054	0.000	0.000	0.000	0.000
240	A	377	GLN	0	-0.014	-0.024	35.237	0.001	0.001	0.000	0.000	0.000	0.000
241	A	378	GLN	0	0.045	0.032	37.406	0.001	0.001	0.000	0.000	0.000	0.000
242	A	379	ALA	0	0.017	0.018	31.752	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	380	LYS	1	0.819	0.901	32.768	0.046	0.046	0.000	0.000	0.000	0.000
244	A	381	SER	0	0.036	0.020	34.353	0.000	0.000	0.000	0.000	0.000	0.000
245	A	382	LEU	0	-0.063	-0.021	31.268	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	383	LEU	0	0.002	-0.001	28.115	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	384	LYS	1	0.771	0.878	31.816	0.047	0.047	0.000	0.000	0.000	0.000
248	A	385	ASN	0	0.040	0.012	34.221	0.010	0.010	0.000	0.000	0.000	0.000
249	A	386	GLU	-1	-0.799	-0.868	35.947	-0.048	-0.048	0.000	0.000	0.000	0.000
250	A	387	ASN	0	-0.062	-0.050	36.261	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	388	THR	0	-0.006	-0.004	40.279	0.003	0.003	0.000	0.000	0.000	0.000
252	A	389	ARG	1	0.820	0.885	35.989	0.085	0.085	0.000	0.000	0.000	0.000
253	A	390	ASN	0	-0.006	0.009	40.290	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	391	GLU	-1	-0.770	-0.845	39.931	-0.074	-0.074	0.000	0.000	0.000	0.000
255	A	392	CYS	0	-0.022	-0.015	39.548	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	393	SER	0	0.015	0.003	40.468	0.001	0.001	0.000	0.000	0.000	0.000
257	A	394	GLY	0	0.051	0.007	39.294	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	395	GLU	-1	-0.849	-0.911	40.377	-0.066	-0.066	0.000	0.000	0.000	0.000
259	A	396	ILE	0	-0.021	0.000	40.364	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	397	LEU	0	0.016	0.001	35.471	0.001	0.001	0.000	0.000	0.000	0.000
261	A	398	ASN	0	-0.015	0.001	39.522	0.001	0.001	0.000	0.000	0.000	0.000
262	A	399	ASN	0	-0.042	-0.052	34.918	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	400	CYS	0	0.006	0.023	35.220	0.000	0.000	0.000	0.000	0.000	0.000
264	A	401	CYS	0	-0.001	0.035	31.691	0.004	0.004	0.000	0.000	0.000	0.000
265	A	402	VAL	0	0.042	0.017	33.637	0.000	0.000	0.000	0.000	0.000	0.000
266	A	403	MET	0	-0.073	-0.019	25.631	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	404	GLU	-1	-0.786	-0.910	28.341	-0.202	-0.202	0.000	0.000	0.000	0.000
268	A	405	TYR	0	-0.016	-0.015	24.139	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	406	HIS	0	0.000	0.013	23.940	0.015	0.015	0.000	0.000	0.000	0.000
270	A	407	GLN	0	0.078	0.017	24.299	-0.037	-0.037	0.000	0.000	0.000	0.000
271	A	408	ALA	0	-0.036	-0.016	23.146	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	409	THR	0	-0.023	-0.007	19.244	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	410	GLY	0	0.009	0.013	19.590	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	411	THR	0	-0.023	-0.013	19.065	0.006	0.006	0.000	0.000	0.000	0.000
275	A	412	LEU	0	0.006	0.015	21.546	0.033	0.033	0.000	0.000	0.000	0.000
276	A	413	SER	0	0.038	0.012	23.334	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	414	ALA	0	0.068	0.032	25.008	0.022	0.022	0.000	0.000	0.000	0.000
278	A	415	HIS	0	-0.044	-0.019	24.252	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	416	PHE	0	0.049	0.025	28.761	0.018	0.018	0.000	0.000	0.000	0.000
280	A	417	ARG	1	0.868	0.930	31.182	0.190	0.190	0.000	0.000	0.000	0.000
281	A	418	ASN	0	-0.046	-0.044	32.262	0.001	0.001	0.000	0.000	0.000	0.000
282	A	419	MET	0	-0.007	0.042	30.736	0.008	0.008	0.000	0.000	0.000	0.000
283	A	420	SER	0	-0.040	-0.033	35.904	0.004	0.004	0.000	0.000	0.000	0.000
284	A	421	LEU	0	0.065	0.038	36.471	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	422	LYS	1	0.943	0.971	39.821	0.083	0.083	0.000	0.000	0.000	0.000
286	A	423	ARG	1	0.851	0.922	42.395	0.064	0.064	0.000	0.000	0.000	0.000
287	A	433	GLU	-1	-0.879	-0.922	42.009	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	434	SER	0	-0.063	-0.065	42.234	0.000	0.000	0.000	0.000	0.000	0.000
289	A	435	VAL	0	0.064	0.024	41.674	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	436	THR	0	-0.065	-0.035	38.610	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	437	GLU	-1	-0.779	-0.857	37.480	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	438	GLU	-1	-0.924	-0.949	37.241	-0.049	-0.049	0.000	0.000	0.000	0.000
293	A	439	LYS	1	0.825	0.919	31.325	0.048	0.048	0.000	0.000	0.000	0.000
294	A	440	PHE	0	-0.014	-0.010	34.198	0.002	0.002	0.000	0.000	0.000	0.000
295	A	441	THR	0	-0.028	-0.016	29.020	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	442	VAL	0	0.005	-0.004	30.221	0.006	0.006	0.000	0.000	0.000	0.000
297	A	443	LEU	0	0.005	0.020	29.668	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	444	PHE	0	-0.009	-0.016	28.203	0.002	0.002	0.000	0.000	0.000	0.000
299	A	445	GLU	-1	-0.782	-0.886	29.468	-0.114	-0.114	0.000	0.000	0.000	0.000
300	A	446	SER	0	-0.024	-0.033	29.834	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	447	GLN	0	0.008	-0.008	31.876	0.006	0.006	0.000	0.000	0.000	0.000
302	A	448	PHE	0	0.006	0.007	26.634	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	449	SER	0	0.021	0.023	32.229	0.005	0.005	0.000	0.000	0.000	0.000
304	A	450	VAL	0	-0.016	-0.014	27.469	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	451	GLY	0	0.052	0.027	30.071	0.011	0.011	0.000	0.000	0.000	0.000
306	A	452	SER	0	-0.011	-0.023	31.557	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	453	ASN	0	-0.026	-0.015	34.570	0.010	0.010	0.000	0.000	0.000	0.000
308	A	454	GLU	-1	-0.786	-0.842	33.997	-0.114	-0.114	0.000	0.000	0.000	0.000
309	A	455	LEU	0	0.013	0.023	29.803	0.005	0.005	0.000	0.000	0.000	0.000
310	A	456	VAL	0	0.009	0.001	32.516	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	457	PHE	0	0.042	0.026	28.383	0.003	0.003	0.000	0.000	0.000	0.000
312	A	458	GLN	0	-0.001	-0.015	31.502	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	459	VAL	0	0.014	0.030	26.104	0.004	0.004	0.000	0.000	0.000	0.000
314	A	460	LYS	1	0.841	0.901	27.625	0.119	0.119	0.000	0.000	0.000	0.000
315	A	461	THR	0	-0.037	-0.016	23.374	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	462	LEU	0	0.021	0.007	25.707	0.009	0.009	0.000	0.000	0.000	0.000
317	A	463	SER	0	-0.012	-0.010	25.313	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	464	LEU	0	0.012	0.016	22.045	0.013	0.013	0.000	0.000	0.000	0.000
319	A	465	PRO	0	-0.018	0.018	26.103	0.000	0.000	0.000	0.000	0.000	0.000
320	A	466	VAL	0	-0.024	-0.019	29.650	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	467	VAL	0	0.011	0.012	31.898	0.006	0.006	0.000	0.000	0.000	0.000
322	A	468	VAL	0	-0.017	-0.011	35.064	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	469	ILE	0	0.002	-0.002	38.037	0.006	0.006	0.000	0.000	0.000	0.000
324	A	470	VAL	0	-0.016	-0.015	40.748	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	471	HIS	0	0.018	-0.002	43.104	0.004	0.004	0.000	0.000	0.000	0.000
326	A	472	GLY	0	0.036	0.039	45.255	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	473	SER	0	-0.064	-0.089	41.189	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	474	GLN	0	0.030	0.034	41.616	0.004	0.004	0.000	0.000	0.000	0.000
329	A	475	ASP	-1	-0.752	-0.855	36.751	-0.064	-0.064	0.000	0.000	0.000	0.000
330	A	476	HIS	1	0.836	0.905	36.200	0.043	0.043	0.000	0.000	0.000	0.000
331	A	477	ASN	0	0.068	0.049	36.699	0.004	0.004	0.000	0.000	0.000	0.000
332	A	478	ALA	0	0.032	0.021	36.131	0.001	0.001	0.000	0.000	0.000	0.000
333	A	479	THR	0	-0.031	-0.026	31.830	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	480	ALA	0	0.004	0.027	31.746	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	481	THR	0	0.048	0.011	32.418	0.000	0.000	0.000	0.000	0.000	0.000
336	A	482	VAL	0	-0.024	0.002	28.400	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	483	LEU	0	-0.040	-0.005	27.222	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	484	TRP	0	0.041	0.005	27.374	0.001	0.001	0.000	0.000	0.000	0.000
339	A	485	ASP	-1	-0.799	-0.875	27.579	-0.069	-0.069	0.000	0.000	0.000	0.000
340	A	486	ASN	0	0.004	-0.019	23.947	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	487	ALA	0	-0.034	-0.007	22.971	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	488	PHE	0	-0.004	-0.014	23.230	0.006	0.006	0.000	0.000	0.000	0.000
343	A	489	ALA	0	-0.038	-0.006	23.579	0.007	0.007	0.000	0.000	0.000	0.000
344	A	490	GLU	-1	-0.883	-0.936	22.882	0.018	0.018	0.000	0.000	0.000	0.000
345	A	491	PRO	0	-0.010	-0.021	19.547	-0.021	-0.021	0.000	0.000	0.000	0.000
346	A	492	GLY	0	-0.003	0.006	21.591	0.010	0.010	0.000	0.000	0.000	0.000
347	A	493	ARG	1	0.725	0.859	23.838	0.074	0.074	0.000	0.000	0.000	0.000
348	A	494	VAL	0	0.048	0.011	26.888	-0.011	-0.011	0.000	0.000	0.000	0.000
349	A	495	PRO	0	-0.014	-0.016	28.346	0.004	0.004	0.000	0.000	0.000	0.000
350	A	496	PHE	0	0.007	-0.008	27.889	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	497	ALA	0	0.031	0.036	30.285	0.005	0.005	0.000	0.000	0.000	0.000
352	A	498	VAL	0	-0.014	0.000	29.009	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	499	PRO	0	0.038	0.022	28.585	0.003	0.003	0.000	0.000	0.000	0.000
354	A	500	ASP	-1	-0.827	-0.891	31.546	0.000	0.000	0.000	0.000	0.000	0.000
355	A	501	LYS	1	0.848	0.898	34.204	-0.016	-0.016	0.000	0.000	0.000	0.000
356	A	502	VAL	0	-0.008	0.019	28.644	0.003	0.003	0.000	0.000	0.000	0.000
357	A	503	LEU	0	0.037	0.012	29.381	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	504	TRP	0	0.031	0.015	29.970	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	505	PRO	0	0.019	0.014	27.238	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	506	GLN	0	0.089	0.038	25.093	0.000	0.000	0.000	0.000	0.000	0.000
361	A	507	LEU	0	0.015	0.011	26.225	-0.014	-0.014	0.000	0.000	0.000	0.000
362	A	508	CYS	0	-0.087	-0.038	28.119	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	509	GLU	-1	-0.915	-0.954	21.334	0.057	0.057	0.000	0.000	0.000	0.000
364	A	510	ALA	0	0.037	0.022	24.586	-0.014	-0.014	0.000	0.000	0.000	0.000
365	A	511	LEU	0	-0.007	-0.003	25.804	-0.013	-0.013	0.000	0.000	0.000	0.000
366	A	512	ASN	0	-0.008	-0.011	24.899	-0.015	-0.015	0.000	0.000	0.000	0.000
367	A	513	MET	0	-0.072	-0.019	20.184	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	514	LYS	1	0.959	0.984	24.148	0.077	0.077	0.000	0.000	0.000	0.000
369	A	515	PHE	0	0.038	-0.003	26.860	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	516	LYS	1	0.832	0.924	22.162	0.007	0.007	0.000	0.000	0.000	0.000
371	A	517	ALA	0	0.012	0.023	23.970	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	518	GLU	-1	-0.824	-0.892	25.702	-0.086	-0.086	0.000	0.000	0.000	0.000
373	A	519	VAL	0	-0.025	-0.040	29.384	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	520	GLN	0	-0.037	0.000	27.054	0.006	0.006	0.000	0.000	0.000	0.000
375	A	521	SER	0	0.017	-0.012	27.157	0.008	0.008	0.000	0.000	0.000	0.000
376	A	522	ASN	0	0.014	0.009	22.698	0.004	0.004	0.000	0.000	0.000	0.000
377	A	523	ARG	1	0.934	0.963	24.748	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	524	GLY	0	0.042	0.012	26.933	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	525	LEU	0	-0.037	-0.016	27.843	0.007	0.007	0.000	0.000	0.000	0.000
380	A	526	THR	0	0.007	0.007	28.934	0.012	0.012	0.000	0.000	0.000	0.000
381	A	527	LYS	1	0.943	0.936	29.162	-0.080	-0.080	0.000	0.000	0.000	0.000
382	A	528	GLU	-1	-0.813	-0.889	31.372	0.059	0.059	0.000	0.000	0.000	0.000
383	A	529	ASN	0	-0.001	0.005	32.975	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	530	LEU	0	0.030	0.007	28.629	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	531	VAL	0	0.026	0.030	33.340	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	532	PHE	0	-0.005	0.005	36.373	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	533	LEU	0	-0.037	-0.027	33.629	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	534	ALA	0	0.042	0.026	35.771	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	535	GLN	0	-0.041	-0.020	37.412	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	536	LYS	1	0.783	0.895	39.990	-0.013	-0.013	0.000	0.000	0.000	0.000
391	A	537	LEU	0	-0.046	-0.018	36.757	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	538	PHE	0	-0.011	-0.027	35.839	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	539	ASN	0	-0.042	-0.011	41.369	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	540	ILE	0	0.010	0.018	41.986	0.000	0.000	0.000	0.000	0.000	0.000
395	A	541	SER	0	0.046	-0.001	43.553	0.000	0.000	0.000	0.000	0.000	0.000
396	A	542	SER	0	-0.017	0.008	40.599	0.000	0.000	0.000	0.000	0.000	0.000
397	A	543	ASN	0	0.033	0.021	40.497	0.000	0.000	0.000	0.000	0.000	0.000
398	A	544	HIS	1	0.784	0.877	36.135	-0.078	-0.078	0.000	0.000	0.000	0.000
399	A	545	LEU	0	0.046	0.013	30.093	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	546	GLU	-1	-0.823	-0.911	32.041	0.093	0.093	0.000	0.000	0.000	0.000
401	A	547	ASP	-1	-0.822	-0.897	33.398	0.067	0.067	0.000	0.000	0.000	0.000
402	A	548	TYR	0	-0.051	-0.061	34.571	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	549	ASN	0	-0.023	-0.012	30.112	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	550	SER	0	-0.002	0.001	31.580	0.005	0.005	0.000	0.000	0.000	0.000
405	A	551	MET	0	-0.028	0.008	34.171	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	552	SER	0	-0.012	-0.011	34.058	0.002	0.002	0.000	0.000	0.000	0.000
407	A	553	VAL	0	-0.021	-0.020	34.107	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	554	SER	0	0.012	-0.014	34.615	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	555	TRP	0	0.047	0.004	34.600	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	556	SER	0	-0.057	-0.054	36.511	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	557	GLN	0	0.049	0.016	38.559	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	558	PHE	0	-0.024	0.009	32.372	0.001	0.001	0.000	0.000	0.000	0.000
413	A	559	ASN	0	-0.073	-0.078	37.359	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	560	ARG	1	0.819	0.900	39.370	0.013	0.013	0.000	0.000	0.000	0.000
415	A	561	GLU	-1	-0.759	-0.868	42.688	0.000	0.000	0.000	0.000	0.000	0.000
416	A	562	ASN	0	-0.075	-0.042	43.460	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	563	LEU	0	0.001	0.000	41.716	0.002	0.002	0.000	0.000	0.000	0.000
418	A	564	PRO	0	0.031	-0.004	45.668	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	565	GLY	0	-0.026	0.013	48.822	0.000	0.000	0.000	0.000	0.000	0.000
420	A	566	TRP	0	-0.043	-0.027	46.988	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	567	ASN	0	-0.028	-0.014	49.254	0.001	0.001	0.000	0.000	0.000	0.000
422	A	568	TYR	0	0.016	-0.009	43.735	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	569	THR	0	-0.005	0.014	40.753	0.003	0.003	0.000	0.000	0.000	0.000
424	A	570	PHE	0	0.030	0.010	34.692	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	571	TRP	0	0.020	0.011	31.247	0.001	0.001	0.000	0.000	0.000	0.000
426	A	572	GLN	0	-0.019	-0.023	37.351	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	573	TRP	0	0.002	-0.004	38.451	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	574	PHE	0	0.018	-0.003	31.439	0.000	0.000	0.000	0.000	0.000	0.000
429	A	575	ASP	-1	-0.892	-0.954	35.714	-0.045	-0.045	0.000	0.000	0.000	0.000
430	A	576	GLY	0	0.071	0.027	36.720	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	577	VAL	0	-0.011	-0.011	36.180	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	578	MET	0	-0.028	0.001	31.912	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	579	GLU	-1	-0.795	-0.868	35.140	-0.061	-0.061	0.000	0.000	0.000	0.000
434	A	580	VAL	0	-0.015	-0.013	37.336	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	581	LEU	0	-0.022	-0.010	34.545	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	582	LYS	1	0.774	0.878	33.010	0.066	0.066	0.000	0.000	0.000	0.000
437	A	583	LYS	1	0.806	0.910	34.538	0.044	0.044	0.000	0.000	0.000	0.000
438	A	584	HIS	0	0.009	-0.005	37.875	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	585	HIS	1	0.787	0.895	37.764	0.025	0.025	0.000	0.000	0.000	0.000
440	A	586	LYS	1	0.900	0.969	31.127	0.073	0.073	0.000	0.000	0.000	0.000
441	A	587	PRO	0	0.010	0.017	33.447	0.003	0.003	0.000	0.000	0.000	0.000
442	A	588	HIS	0	0.075	0.041	35.077	0.004	0.004	0.000	0.000	0.000	0.000
443	A	589	TRP	0	0.018	0.003	30.969	0.005	0.005	0.000	0.000	0.000	0.000
444	A	590	ASN	0	-0.069	-0.014	29.413	0.008	0.008	0.000	0.000	0.000	0.000
445	A	591	ASP	-1	-0.762	-0.853	32.173	-0.005	-0.005	0.000	0.000	0.000	0.000
446	A	592	GLY	0	-0.031	-0.005	34.622	0.005	0.005	0.000	0.000	0.000	0.000
447	A	593	ALA	0	-0.008	-0.002	35.712	0.003	0.003	0.000	0.000	0.000	0.000
448	A	594	ILE	0	-0.081	-0.036	37.390	0.000	0.000	0.000	0.000	0.000	0.000
449	A	595	LEU	0	0.043	0.023	37.742	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	596	GLY	0	0.033	0.011	38.005	0.002	0.002	0.000	0.000	0.000	0.000
451	A	597	PHE	0	-0.064	-0.032	33.765	0.000	0.000	0.000	0.000	0.000	0.000
452	A	598	VAL	0	0.042	0.028	38.828	0.005	0.005	0.000	0.000	0.000	0.000
453	A	599	ASN	0	0.048	0.025	42.139	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	600	LYS	1	0.871	0.920	45.389	-0.010	-0.010	0.000	0.000	0.000	0.000
455	A	601	GLN	0	-0.007	-0.006	48.705	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	602	GLN	0	0.066	0.021	41.837	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	603	ALA	0	0.004	-0.009	46.234	0.001	0.001	0.000	0.000	0.000	0.000
458	A	604	HIS	0	-0.028	-0.026	47.317	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	605	ASP	-1	-0.815	-0.888	48.154	0.029	0.029	0.000	0.000	0.000	0.000
460	A	606	LEU	0	-0.062	-0.026	42.805	0.002	0.002	0.000	0.000	0.000	0.000
461	A	607	LEU	0	-0.027	-0.010	47.105	0.000	0.000	0.000	0.000	0.000	0.000
462	A	608	ILE	0	-0.042	-0.028	50.049	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	609	ASN	0	-0.018	0.006	49.649	0.000	0.000	0.000	0.000	0.000	0.000
464	A	610	LYS	1	0.896	0.968	46.690	-0.031	-0.031	0.000	0.000	0.000	0.000
465	A	611	PRO	0	0.065	0.022	50.662	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	612	ASP	-1	-0.775	-0.866	53.166	0.013	0.013	0.000	0.000	0.000	0.000
467	A	613	GLY	0	0.045	0.018	53.686	0.000	0.000	0.000	0.000	0.000	0.000
468	A	614	THR	0	-0.045	-0.028	47.992	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	615	PHE	0	-0.010	-0.022	46.076	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	616	LEU	0	-0.001	0.000	43.962	0.001	0.001	0.000	0.000	0.000	0.000
471	A	617	LEU	0	-0.018	-0.004	42.379	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	618	ARG	1	0.797	0.882	42.396	-0.007	-0.007	0.000	0.000	0.000	0.000
473	A	619	PHE	0	0.016	0.006	36.846	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	620	SER	0	0.005	-0.017	42.545	0.002	0.002	0.000	0.000	0.000	0.000
475	A	621	ASP	-1	-0.752	-0.835	45.011	0.007	0.007	0.000	0.000	0.000	0.000
476	A	622	SER	0	-0.034	-0.011	46.219	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	623	GLU	-1	-0.793	-0.883	47.795	-0.015	-0.015	0.000	0.000	0.000	0.000
478	A	624	ILE	0	-0.024	-0.009	45.656	0.000	0.000	0.000	0.000	0.000	0.000
479	A	625	GLY	0	0.042	0.016	43.216	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	626	GLY	0	-0.025	-0.017	44.055	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	627	ILE	0	-0.035	0.000	41.285	0.001	0.001	0.000	0.000	0.000	0.000
482	A	628	THR	0	-0.017	0.013	45.164	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	629	ILE	0	0.030	0.009	46.809	0.001	0.001	0.000	0.000	0.000	0.000
484	A	630	ALA	0	-0.014	-0.019	48.434	0.000	0.000	0.000	0.000	0.000	0.000
485	A	631	TRP	0	0.046	0.006	49.241	0.000	0.000	0.000	0.000	0.000	0.000
486	A	632	LYS	1	0.792	0.903	51.794	-0.017	-0.017	0.000	0.000	0.000	0.000
487	A	633	PHE	0	0.026	-0.009	54.412	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	634	ASP	-1	-0.805	-0.903	57.890	0.017	0.017	0.000	0.000	0.000	0.000
489	A	635	SER	0	-0.062	-0.015	60.209	0.000	0.000	0.000	0.000	0.000	0.000
490	A	636	PRO	0	-0.032	-0.018	58.133	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	637	ASP	-1	-0.770	-0.870	59.160	0.011	0.011	0.000	0.000	0.000	0.000
492	A	638	ARG	1	0.887	0.930	56.801	-0.018	-0.018	0.000	0.000	0.000	0.000
493	A	639	ASN	0	-0.024	-0.022	56.097	0.001	0.001	0.000	0.000	0.000	0.000
494	A	640	LEU	0	-0.054	-0.019	53.136	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	641	TRP	0	0.008	0.010	54.709	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	642	ASN	0	0.022	0.026	51.797	0.001	0.001	0.000	0.000	0.000	0.000
497	A	643	LEU	0	-0.006	0.009	51.675	0.000	0.000	0.000	0.000	0.000	0.000
498	A	644	LYS	1	0.954	0.965	52.114	0.005	0.005	0.000	0.000	0.000	0.000
499	A	645	PRO	0	-0.011	-0.009	48.333	0.000	0.000	0.000	0.000	0.000	0.000
500	A	646	PHE	0	0.021	0.030	47.895	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	647	THR	0	0.017	-0.018	45.973	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	648	THR	0	0.075	0.019	43.411	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	649	ARG	1	0.820	0.921	45.181	0.017	0.017	0.000	0.000	0.000	0.000
504	A	650	ASP	-1	-0.793	-0.896	48.611	-0.018	-0.018	0.000	0.000	0.000	0.000
505	A	651	PHE	0	0.032	-0.001	43.666	0.000	0.000	0.000	0.000	0.000	0.000
506	A	652	SER	0	-0.009	-0.013	46.219	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	653	ILE	0	-0.030	-0.001	47.357	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	654	ARG	1	0.837	0.881	49.842	0.017	0.017	0.000	0.000	0.000	0.000
509	A	655	SER	0	0.041	0.007	44.977	0.002	0.002	0.000	0.000	0.000	0.000
510	A	656	LEU	0	-0.006	-0.025	42.873	0.002	0.002	0.000	0.000	0.000	0.000
511	A	657	ALA	0	0.029	0.028	44.045	0.003	0.003	0.000	0.000	0.000	0.000
512	A	658	ASP	-1	-0.793	-0.864	45.998	-0.020	-0.020	0.000	0.000	0.000	0.000
513	A	659	ARG	1	0.773	0.905	49.282	0.018	0.018	0.000	0.000	0.000	0.000
514	A	660	LEU	0	-0.013	-0.006	45.515	0.002	0.002	0.000	0.000	0.000	0.000
515	A	661	GLY	0	0.033	0.027	49.597	0.002	0.002	0.000	0.000	0.000	0.000
516	A	662	ASP	-1	-0.852	-0.900	51.077	-0.011	-0.011	0.000	0.000	0.000	0.000
517	A	663	LEU	0	-0.031	-0.008	52.471	0.001	0.001	0.000	0.000	0.000	0.000
518	A	664	ASN	0	0.014	-0.007	54.115	0.001	0.001	0.000	0.000	0.000	0.000
519	A	665	TYR	0	0.014	0.014	54.597	0.001	0.001	0.000	0.000	0.000	0.000
520	A	666	LEU	0	-0.075	-0.019	50.180	0.002	0.002	0.000	0.000	0.000	0.000
521	A	667	ILE	0	0.003	-0.008	51.485	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	668	TYR	0	0.016	0.005	47.468	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	669	VAL	0	-0.018	-0.002	41.831	0.000	0.000	0.000	0.000	0.000	0.000
524	A	670	PHE	0	-0.007	-0.030	41.169	0.003	0.003	0.000	0.000	0.000	0.000
525	A	671	PRO	0	-0.101	-0.041	40.036	0.001	0.001	0.000	0.000	0.000	0.000
526	A	672	ASP	-1	-0.829	-0.913	42.086	0.031	0.031	0.000	0.000	0.000	0.000
527	A	673	ARG	1	0.907	0.985	38.445	-0.023	-0.023	0.000	0.000	0.000	0.000
528	A	674	PRO	0	0.022	0.004	44.510	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	675	LYS	1	0.818	0.910	45.399	0.001	0.001	0.000	0.000	0.000	0.000
530	A	676	ASP	-1	-0.831	-0.909	45.555	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	677	GLU	-1	-0.900	-0.952	41.689	0.012	0.012	0.000	0.000	0.000	0.000
532	A	678	VAL	0	-0.039	-0.014	40.072	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	679	PHE	0	-0.035	-0.043	41.459	-0.004	-0.004	0.000	0.000	0.000	0.000
534	A	680	ALA	0	0.047	0.025	44.105	-0.003	-0.003	0.000	0.000	0.000	0.000
535	A	681	LYS	1	0.770	0.879	36.607	0.011	0.011	0.000	0.000	0.000	0.000
536	A	682	TYR	0	-0.095	-0.087	37.335	-0.006	-0.006	0.000	0.000	0.000	0.000
537	A	683	TYR	0	-0.050	-0.028	43.670	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	684	THR	0	-0.002	-0.003	47.399	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	685	PRO	0	-0.027	0.004	47.963	0.002	0.002	0.000	0.000	0.000	0.000
540	A	686	VAL	0	0.020	-0.015	51.038	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	687	LEU	0	-0.007	0.007	54.080	0.000	0.000	0.000	0.000	0.000	0.000
542	A	688	ALA	0	-0.026	-0.010	55.453	0.001	0.001	0.000	0.000	0.000	0.000
543	A	689	LYS	1	0.953	0.963	57.315	0.014	0.014	0.000	0.000	0.000	0.000
544	A	690	ALA	0	0.043	0.037	57.689	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)