FMO DATABASE

FMODB ID: GYNM1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-10921127.854223
FMO2-HF: Nuclear repulsion	10693449.180118
FMO2-HF: Total energy	-227678.674105
FMO2-MP2: Total energy	-228333.025422

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.
-4.697	-2.17	0.017	-1.078	-1.465	-0.003

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 : -0.032 / q_NPA : -0.030

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	0.049	0.029	3.363	-2.406	-0.033	0.019	-1.069	-1.323	-0.003
4	A	139	GLU	-1	-0.863	-0.946	5.353	-0.344	-0.246	-0.001	-0.005	-0.092	0.000
5	A	140	LYS	1	0.897	0.945	8.271	0.537	0.537	0.000	0.000	0.000	0.000
6	A	141	GLN	0	-0.049	-0.041	5.936	-0.239	-0.239	0.000	0.000	0.000	0.000
7	A	142	GLN	0	0.005	0.009	5.173	0.490	0.490	0.000	0.000	0.000	0.000
8	A	143	MET	0	0.007	0.002	9.363	0.170	0.170	0.000	0.000	0.000	0.000
9	A	144	LEU	0	-0.009	0.017	12.366	0.076	0.076	0.000	0.000	0.000	0.000
10	A	145	GLU	-1	-0.843	-0.906	11.004	0.460	0.460	0.000	0.000	0.000	0.000
11	A	146	GLN	0	-0.018	-0.016	13.124	0.033	0.033	0.000	0.000	0.000	0.000
12	A	147	HIS	0	-0.022	-0.018	15.242	0.002	0.002	0.000	0.000	0.000	0.000
13	A	148	LEU	0	-0.022	-0.009	15.350	0.022	0.022	0.000	0.000	0.000	0.000
14	A	149	GLN	0	-0.044	-0.026	14.344	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	150	ASP	-1	-0.847	-0.913	18.788	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	151	VAL	0	-0.063	-0.042	21.097	0.001	0.001	0.000	0.000	0.000	0.000
17	A	152	ARG	1	0.877	0.925	20.911	-0.152	-0.152	0.000	0.000	0.000	0.000
18	A	153	LYS	1	0.873	0.916	22.851	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	154	ARG	1	0.940	0.975	24.761	0.001	0.001	0.000	0.000	0.000	0.000
20	A	155	VAL	0	-0.007	0.015	26.297	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	156	GLN	0	0.010	-0.004	24.555	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	157	ASP	-1	-0.835	-0.906	28.597	0.030	0.030	0.000	0.000	0.000	0.000
23	A	158	LEU	0	-0.024	-0.021	30.511	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	159	GLU	-1	-0.807	-0.878	31.508	0.067	0.067	0.000	0.000	0.000	0.000
25	A	160	GLN	0	-0.014	-0.003	33.054	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	161	LYS	1	0.790	0.865	34.896	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	162	MET	0	0.003	0.015	36.256	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	163	LYS	1	0.859	0.928	37.465	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	164	VAL	0	-0.026	-0.020	38.976	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	165	VAL	0	0.027	0.004	40.907	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	166	GLU	-1	-0.838	-0.899	41.905	0.044	0.044	0.000	0.000	0.000	0.000
32	A	167	ASN	0	0.024	0.006	42.883	0.001	0.001	0.000	0.000	0.000	0.000
33	A	168	LEU	0	0.008	0.024	45.339	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	169	GLN	0	-0.031	-0.023	46.629	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	170	ASP	-1	-0.877	-0.949	47.433	0.033	0.033	0.000	0.000	0.000	0.000
36	A	171	ASP	-1	-0.880	-0.936	49.585	0.024	0.024	0.000	0.000	0.000	0.000
37	A	172	PHE	0	-0.057	-0.038	51.203	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	173	ASP	-1	-0.836	-0.893	52.421	0.024	0.024	0.000	0.000	0.000	0.000
39	A	174	PHE	0	0.039	0.013	53.895	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	175	ASN	0	-0.055	-0.057	54.729	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	176	TYR	0	0.025	0.019	57.024	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	177	LYS	1	0.808	0.883	55.535	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	178	THR	0	-0.026	-0.013	59.410	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	179	LEU	0	-0.018	-0.007	61.571	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	180	LYS	1	0.945	0.958	62.919	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	181	SER	0	-0.082	-0.020	64.112	0.000	0.000	0.000	0.000	0.000	0.000
47	A	182	GLN	0	0.012	-0.004	66.202	0.000	0.000	0.000	0.000	0.000	0.000
48	A	183	GLY	0	-0.049	-0.002	68.372	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	184	ASP	-1	-1.014	-1.003	69.417	0.012	0.012	0.000	0.000	0.000	0.000
50	A	194	SER	0	0.025	0.005	71.374	0.000	0.000	0.000	0.000	0.000	0.000
51	A	195	VAL	0	0.068	0.025	69.270	0.000	0.000	0.000	0.000	0.000	0.000
52	A	196	THR	0	0.017	0.025	66.138	0.000	0.000	0.000	0.000	0.000	0.000
53	A	197	ARG	1	0.980	0.968	65.337	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	198	GLN	0	-0.043	-0.012	60.895	0.000	0.000	0.000	0.000	0.000	0.000
55	A	199	LYS	1	0.948	0.971	58.574	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	200	MET	0	0.031	0.037	60.068	0.001	0.001	0.000	0.000	0.000	0.000
57	A	201	GLN	0	0.028	0.014	58.805	0.000	0.000	0.000	0.000	0.000	0.000
58	A	202	GLN	0	0.048	0.013	54.931	0.000	0.000	0.000	0.000	0.000	0.000
59	A	203	LEU	0	-0.004	0.001	55.657	0.001	0.001	0.000	0.000	0.000	0.000
60	A	204	GLU	-1	-0.879	-0.953	55.534	0.008	0.008	0.000	0.000	0.000	0.000
61	A	205	GLN	0	-0.016	-0.011	53.633	0.000	0.000	0.000	0.000	0.000	0.000
62	A	206	MET	0	-0.027	0.004	51.347	0.000	0.000	0.000	0.000	0.000	0.000
63	A	207	LEU	0	0.011	0.020	50.435	0.001	0.001	0.000	0.000	0.000	0.000
64	A	208	THR	0	-0.018	-0.019	50.490	0.000	0.000	0.000	0.000	0.000	0.000
65	A	209	ALA	0	-0.003	0.003	47.487	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	210	LEU	0	0.004	-0.005	46.283	0.000	0.000	0.000	0.000	0.000	0.000
67	A	211	ASP	-1	-0.763	-0.836	45.734	0.009	0.009	0.000	0.000	0.000	0.000
68	A	212	GLN	0	0.030	0.011	42.519	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	213	MET	0	-0.027	-0.013	41.898	0.000	0.000	0.000	0.000	0.000	0.000
70	A	214	ARG	1	0.845	0.902	41.015	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	215	ARG	1	0.796	0.887	41.399	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	216	SER	0	-0.022	0.009	38.015	0.000	0.000	0.000	0.000	0.000	0.000
73	A	217	ILE	0	0.038	0.014	36.625	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	218	VAL	0	-0.004	0.004	36.353	0.001	0.001	0.000	0.000	0.000	0.000
75	A	219	SER	0	-0.015	-0.005	36.264	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	220	GLU	-1	-0.859	-0.929	32.839	0.011	0.011	0.000	0.000	0.000	0.000
77	A	221	LEU	0	0.006	0.008	32.054	0.000	0.000	0.000	0.000	0.000	0.000
78	A	222	ALA	0	0.014	0.012	32.025	0.001	0.001	0.000	0.000	0.000	0.000
79	A	223	GLY	0	0.036	0.018	31.216	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	224	LEU	0	-0.024	-0.025	26.078	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	225	LEU	0	0.004	0.003	27.435	0.001	0.001	0.000	0.000	0.000	0.000
82	A	226	SER	0	0.040	0.023	28.310	0.002	0.002	0.000	0.000	0.000	0.000
83	A	227	ALA	0	-0.035	0.001	24.298	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	228	MET	0	-0.033	-0.022	23.760	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	229	GLU	-1	-0.854	-0.923	23.859	0.009	0.009	0.000	0.000	0.000	0.000
86	A	230	TYR	0	-0.044	-0.008	20.390	0.001	0.001	0.000	0.000	0.000	0.000
87	A	231	VAL	0	0.044	0.007	18.304	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	232	GLN	0	0.005	-0.003	19.380	0.012	0.012	0.000	0.000	0.000	0.000
89	A	233	LYS	1	0.892	0.950	20.330	0.031	0.031	0.000	0.000	0.000	0.000
90	A	234	THR	0	0.005	0.002	15.555	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	235	LEU	0	-0.066	-0.033	15.144	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	236	THR	0	-0.036	-0.057	16.122	0.030	0.030	0.000	0.000	0.000	0.000
93	A	237	ASP	-1	-0.878	-0.926	18.365	0.006	0.006	0.000	0.000	0.000	0.000
94	A	238	GLU	-1	-0.865	-0.919	15.519	-0.219	-0.219	0.000	0.000	0.000	0.000
95	A	239	GLU	-1	-0.791	-0.874	9.807	-0.243	-0.243	0.000	0.000	0.000	0.000
96	A	240	LEU	0	-0.028	-0.011	12.502	0.059	0.059	0.000	0.000	0.000	0.000
97	A	241	ALA	0	0.002	0.005	14.905	0.028	0.028	0.000	0.000	0.000	0.000
98	A	242	ASP	-1	-0.848	-0.928	11.266	-0.244	-0.244	0.000	0.000	0.000	0.000
99	A	243	TRP	0	-0.135	-0.069	10.947	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	244	LYS	1	0.967	0.973	12.495	-0.114	-0.114	0.000	0.000	0.000	0.000
101	A	245	ARG	1	0.836	0.918	14.571	0.065	0.065	0.000	0.000	0.000	0.000
102	A	246	ARG	1	0.931	0.958	7.954	-0.316	-0.316	0.000	0.000	0.000	0.000
103	A	247	GLN	0	-0.002	0.006	12.943	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	248	GLN	0	-0.019	-0.002	15.349	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	249	ILE	0	0.014	0.008	14.063	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	250	ALA	0	0.006	0.013	13.599	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	251	CYS	0	-0.092	-0.048	15.494	0.006	0.006	0.000	0.000	0.000	0.000
108	A	252	ILE	0	-0.068	-0.032	19.009	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	253	GLY	0	0.057	0.027	18.634	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	254	GLY	0	0.001	0.005	15.443	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	255	PRO	0	-0.016	-0.027	10.513	0.053	0.053	0.000	0.000	0.000	0.000
112	A	256	PRO	0	0.013	0.007	10.771	0.020	0.020	0.000	0.000	0.000	0.000
113	A	257	ASN	0	-0.044	-0.008	4.767	-0.468	-0.412	-0.001	-0.004	-0.050	0.000
114	A	258	ILE	0	0.073	0.030	8.651	-0.074	-0.074	0.000	0.000	0.000	0.000
115	A	259	CYS	0	-0.030	-0.005	8.360	-0.222	-0.222	0.000	0.000	0.000	0.000
116	A	260	LEU	0	0.027	0.008	10.005	0.071	0.071	0.000	0.000	0.000	0.000
117	A	261	ASP	-1	-0.821	-0.910	10.775	0.906	0.906	0.000	0.000	0.000	0.000
118	A	262	ARG	1	0.891	0.959	5.876	-1.554	-1.554	0.000	0.000	0.000	0.000
119	A	263	LEU	0	0.050	0.020	10.475	-0.178	-0.178	0.000	0.000	0.000	0.000
120	A	264	GLU	-1	-0.743	-0.824	13.180	0.377	0.377	0.000	0.000	0.000	0.000
121	A	265	ASN	0	-0.002	0.004	11.905	-0.154	-0.154	0.000	0.000	0.000	0.000
122	A	266	TRP	0	-0.028	-0.043	8.585	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	267	ILE	0	0.011	-0.014	15.219	-0.062	-0.062	0.000	0.000	0.000	0.000
124	A	268	THR	0	0.019	0.001	18.044	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	269	SER	0	0.015	0.026	17.667	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	270	LEU	0	0.012	0.015	19.367	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	271	ALA	0	0.023	0.005	21.241	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	272	GLU	-1	-0.857	-0.909	22.287	0.198	0.198	0.000	0.000	0.000	0.000
129	A	273	SER	0	-0.049	-0.033	22.448	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	274	GLN	0	0.011	-0.004	24.915	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	275	LEU	0	0.009	0.005	27.335	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	276	GLN	0	-0.049	-0.026	27.857	0.002	0.002	0.000	0.000	0.000	0.000
133	A	277	THR	0	0.020	-0.025	28.397	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	278	ARG	1	0.830	0.896	30.967	-0.069	-0.069	0.000	0.000	0.000	0.000
135	A	279	GLN	0	-0.053	-0.037	32.644	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	280	GLN	0	0.005	0.005	31.221	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	281	ILE	0	0.009	0.002	33.909	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	282	LYS	1	0.925	0.958	36.297	-0.066	-0.066	0.000	0.000	0.000	0.000
139	A	283	LYS	1	0.852	0.931	38.577	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	284	LEU	0	-0.008	-0.014	38.416	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	285	GLU	-1	-0.883	-0.945	41.563	0.034	0.034	0.000	0.000	0.000	0.000
142	A	286	GLU	-1	-0.883	-0.927	42.995	0.045	0.045	0.000	0.000	0.000	0.000
143	A	287	LEU	0	-0.023	-0.015	42.509	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	288	GLN	0	-0.022	-0.017	45.874	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	289	GLN	0	-0.026	-0.014	46.938	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	290	LYS	1	0.884	0.977	47.767	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	291	VAL	0	-0.030	-0.015	50.033	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	292	SER	0	-0.009	-0.012	49.984	0.000	0.000	0.000	0.000	0.000	0.000
149	A	293	TYR	0	-0.038	-0.052	48.371	0.000	0.000	0.000	0.000	0.000	0.000
150	A	294	LYS	1	0.989	0.986	52.661	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	295	GLY	0	0.019	0.003	51.093	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	296	ASP	-1	-0.750	-0.856	47.344	0.017	0.017	0.000	0.000	0.000	0.000
153	A	297	PRO	0	0.005	0.000	43.613	0.000	0.000	0.000	0.000	0.000	0.000
154	A	298	ILE	0	0.027	0.004	42.939	0.000	0.000	0.000	0.000	0.000	0.000
155	A	299	VAL	0	-0.032	-0.018	44.270	0.001	0.001	0.000	0.000	0.000	0.000
156	A	300	GLN	0	-0.079	-0.026	45.353	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	301	HIS	0	0.013	0.008	40.431	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	302	ARG	1	0.915	0.968	40.225	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	303	PRO	0	-0.005	-0.006	39.827	0.003	0.003	0.000	0.000	0.000	0.000
160	A	304	MET	0	0.037	0.027	37.873	0.002	0.002	0.000	0.000	0.000	0.000
161	A	305	LEU	0	-0.003	0.003	35.341	0.001	0.001	0.000	0.000	0.000	0.000
162	A	306	GLU	-1	-0.799	-0.907	35.170	0.055	0.055	0.000	0.000	0.000	0.000
163	A	307	GLU	-1	-0.937	-0.958	35.649	0.022	0.022	0.000	0.000	0.000	0.000
164	A	308	ARG	1	0.848	0.898	31.859	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	309	ILE	0	-0.008	0.004	29.074	0.004	0.004	0.000	0.000	0.000	0.000
166	A	310	VAL	0	-0.034	-0.023	30.929	0.009	0.009	0.000	0.000	0.000	0.000
167	A	311	GLU	-1	-0.839	-0.912	31.288	0.046	0.046	0.000	0.000	0.000	0.000
168	A	312	LEU	0	-0.031	-0.004	26.060	0.004	0.004	0.000	0.000	0.000	0.000
169	A	313	PHE	0	0.095	0.044	26.870	0.009	0.009	0.000	0.000	0.000	0.000
170	A	314	ARG	1	0.880	0.949	27.759	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	315	ASN	0	-0.064	-0.064	26.694	0.008	0.008	0.000	0.000	0.000	0.000
172	A	316	LEU	0	-0.033	0.009	20.867	0.007	0.007	0.000	0.000	0.000	0.000
173	A	317	MET	0	-0.012	-0.015	23.547	0.024	0.024	0.000	0.000	0.000	0.000
174	A	318	LYS	1	0.881	0.926	25.115	-0.059	-0.059	0.000	0.000	0.000	0.000
175	A	319	SER	0	-0.048	-0.016	21.259	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	320	ALA	0	0.005	0.013	20.494	0.018	0.018	0.000	0.000	0.000	0.000
177	A	321	PHE	0	-0.029	0.015	21.402	0.029	0.029	0.000	0.000	0.000	0.000
178	A	322	VAL	0	0.004	-0.004	18.149	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	323	VAL	0	0.016	0.008	21.370	0.010	0.010	0.000	0.000	0.000	0.000
180	A	324	GLU	-1	-0.801	-0.870	17.536	0.401	0.401	0.000	0.000	0.000	0.000
181	A	325	ARG	1	0.866	0.896	18.443	-0.213	-0.213	0.000	0.000	0.000	0.000
182	A	326	GLN	0	0.113	0.038	20.488	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	327	PRO	0	-0.020	0.001	23.008	0.005	0.005	0.000	0.000	0.000	0.000
184	A	328	CYS	0	0.027	0.031	24.707	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	329	MET	0	0.011	0.024	26.845	0.002	0.002	0.000	0.000	0.000	0.000
186	A	330	PRO	0	-0.002	0.002	27.757	0.001	0.001	0.000	0.000	0.000	0.000
187	A	331	MET	0	-0.020	-0.013	28.588	0.000	0.000	0.000	0.000	0.000	0.000
188	A	332	HIS	0	-0.028	-0.019	28.790	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	333	PRO	0	0.043	0.030	23.660	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	334	ASP	-1	-0.810	-0.895	23.065	0.106	0.106	0.000	0.000	0.000	0.000
191	A	335	ARG	1	0.784	0.883	24.156	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	336	PRO	0	0.036	0.016	21.649	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	337	LEU	0	-0.012	-0.021	23.035	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	338	VAL	0	0.037	0.023	26.831	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	339	ILE	0	-0.009	-0.012	29.398	0.007	0.007	0.000	0.000	0.000	0.000
196	A	340	LYS	1	0.920	0.969	32.634	-0.057	-0.057	0.000	0.000	0.000	0.000
197	A	341	THR	0	0.005	-0.012	36.012	0.003	0.003	0.000	0.000	0.000	0.000
198	A	342	GLY	0	-0.062	-0.041	38.821	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	343	VAL	0	-0.056	-0.016	34.476	0.001	0.001	0.000	0.000	0.000	0.000
200	A	344	GLN	0	0.046	0.030	34.064	0.008	0.008	0.000	0.000	0.000	0.000
201	A	345	PHE	0	-0.001	-0.007	29.503	0.001	0.001	0.000	0.000	0.000	0.000
202	A	346	THR	0	-0.043	-0.006	26.942	0.007	0.007	0.000	0.000	0.000	0.000
203	A	347	THR	0	-0.015	-0.020	24.935	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	348	LYS	1	0.829	0.913	20.251	-0.350	-0.350	0.000	0.000	0.000	0.000
205	A	349	VAL	0	0.008	0.012	22.850	0.008	0.008	0.000	0.000	0.000	0.000
206	A	350	ARG	1	0.828	0.886	15.786	-0.499	-0.499	0.000	0.000	0.000	0.000
207	A	351	LEU	0	0.005	0.003	21.965	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	352	LEU	0	-0.044	-0.043	16.344	0.013	0.013	0.000	0.000	0.000	0.000
209	A	353	VAL	0	0.043	0.032	19.681	0.016	0.016	0.000	0.000	0.000	0.000
210	A	354	LYS	1	0.862	0.931	17.666	-0.464	-0.464	0.000	0.000	0.000	0.000
211	A	355	PHE	0	0.037	0.007	22.236	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	356	PRO	0	0.031	-0.004	25.127	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	357	GLU	-1	-0.883	-0.950	27.654	0.151	0.151	0.000	0.000	0.000	0.000
214	A	358	LEU	0	-0.027	-0.005	27.795	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	359	ASN	0	0.040	0.008	29.143	0.004	0.004	0.000	0.000	0.000	0.000
216	A	360	TYR	0	-0.108	-0.079	30.242	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	361	GLN	0	-0.002	0.018	32.211	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	362	LEU	0	-0.007	0.007	28.986	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	363	LYS	1	0.957	0.975	32.561	-0.088	-0.088	0.000	0.000	0.000	0.000
220	A	364	ILE	0	-0.003	0.010	29.025	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	365	LYS	1	0.870	0.917	32.346	-0.075	-0.075	0.000	0.000	0.000	0.000
222	A	366	VAL	0	0.000	0.011	30.977	0.000	0.000	0.000	0.000	0.000	0.000
223	A	367	CYS	0	-0.082	-0.030	33.285	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	368	ILE	0	0.042	0.010	33.525	0.005	0.005	0.000	0.000	0.000	0.000
225	A	369	ASP	-1	-0.824	-0.897	34.914	0.042	0.042	0.000	0.000	0.000	0.000
226	A	370	LYS	1	0.818	0.884	34.406	-0.060	-0.060	0.000	0.000	0.000	0.000
227	A	371	ASP	-1	-0.794	-0.881	37.308	0.040	0.040	0.000	0.000	0.000	0.000
228	A	372	SER	0	0.021	-0.007	36.758	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	373	GLY	0	-0.107	-0.037	38.875	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	374	ASP	-1	-0.891	-0.960	41.130	0.024	0.024	0.000	0.000	0.000	0.000
231	A	375	VAL	0	-0.026	-0.001	43.496	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	376	ALA	0	-0.024	-0.014	41.698	0.001	0.001	0.000	0.000	0.000	0.000
233	A	377	ALA	0	0.020	0.009	38.324	0.000	0.000	0.000	0.000	0.000	0.000
234	A	378	LEU	0	-0.010	0.020	36.851	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	379	ARG	1	0.902	0.922	40.343	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	380	GLY	0	-0.039	-0.018	43.651	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	381	SER	0	0.025	0.025	39.811	0.000	0.000	0.000	0.000	0.000	0.000
238	A	382	ARG	1	0.780	0.871	37.646	-0.031	-0.031	0.000	0.000	0.000	0.000
239	A	383	LYS	1	0.936	0.981	40.436	-0.040	-0.040	0.000	0.000	0.000	0.000
240	A	384	PHE	0	-0.023	-0.009	38.113	0.000	0.000	0.000	0.000	0.000	0.000
241	A	385	ASN	0	-0.061	-0.039	39.741	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	386	ILE	0	0.031	0.013	33.741	0.000	0.000	0.000	0.000	0.000	0.000
243	A	387	LEU	0	-0.047	-0.029	37.930	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	388	GLY	0	0.063	0.024	37.747	0.004	0.004	0.000	0.000	0.000	0.000
245	A	389	THR	0	-0.045	-0.032	36.018	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	390	ASN	0	0.055	0.019	35.358	0.007	0.007	0.000	0.000	0.000	0.000
247	A	391	THR	0	-0.055	-0.016	35.032	0.001	0.001	0.000	0.000	0.000	0.000
248	A	392	LYS	1	0.912	0.958	29.986	-0.164	-0.164	0.000	0.000	0.000	0.000
249	A	393	VAL	0	-0.020	0.001	32.443	0.000	0.000	0.000	0.000	0.000	0.000
250	A	394	MET	0	-0.027	0.005	25.327	0.006	0.006	0.000	0.000	0.000	0.000
251	A	395	ASN	0	-0.059	-0.032	27.783	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	396	MET	0	-0.036	0.007	24.130	0.009	0.009	0.000	0.000	0.000	0.000
253	A	397	GLU	-1	-0.794	-0.887	25.878	0.183	0.183	0.000	0.000	0.000	0.000
254	A	398	GLU	-1	-0.910	-0.959	21.507	0.384	0.384	0.000	0.000	0.000	0.000
255	A	399	SER	0	-0.011	0.002	23.037	0.013	0.013	0.000	0.000	0.000	0.000
256	A	400	ASN	0	0.049	0.007	18.096	0.030	0.030	0.000	0.000	0.000	0.000
257	A	401	ASN	0	-0.035	-0.006	14.518	-0.028	-0.028	0.000	0.000	0.000	0.000
258	A	402	GLY	0	-0.015	0.011	18.780	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	403	SER	0	-0.043	-0.064	18.520	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	404	LEU	0	-0.012	0.009	21.200	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	405	SER	0	-0.003	-0.013	22.226	0.010	0.010	0.000	0.000	0.000	0.000
262	A	406	ALA	0	0.031	0.008	24.204	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	407	GLU	-1	-0.815	-0.885	24.968	0.219	0.219	0.000	0.000	0.000	0.000
264	A	408	PHE	0	-0.017	-0.008	27.283	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	409	LYS	1	0.930	0.934	28.323	-0.175	-0.175	0.000	0.000	0.000	0.000
266	A	410	HIS	0	-0.065	-0.053	31.391	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	411	LEU	0	0.035	0.056	31.186	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	412	THR	0	-0.013	-0.014	34.574	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	413	LEU	0	0.027	0.044	33.987	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	414	ARG	1	0.949	0.960	37.931	-0.051	-0.051	0.000	0.000	0.000	0.000
271	A	415	GLU	-1	-0.901	-0.957	41.567	0.032	0.032	0.000	0.000	0.000	0.000
272	A	416	GLN	0	0.021	0.017	43.113	0.002	0.002	0.000	0.000	0.000	0.000
273	A	417	ARG	1	0.936	0.960	45.138	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	418	CYS	0	-0.014	-0.018	48.460	0.000	0.000	0.000	0.000	0.000	0.000
275	A	419	GLY	0	0.067	0.048	49.668	0.001	0.001	0.000	0.000	0.000	0.000
276	A	420	ASN	0	-0.055	-0.040	50.334	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	421	GLY	0	0.058	0.026	49.094	0.001	0.001	0.000	0.000	0.000	0.000
278	A	422	GLY	0	0.030	0.010	49.666	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	423	ARG	1	0.898	0.953	47.081	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	424	ALA	0	0.003	0.007	47.248	0.000	0.000	0.000	0.000	0.000	0.000
281	A	425	ASN	0	0.010	-0.002	47.651	0.000	0.000	0.000	0.000	0.000	0.000
282	A	426	CYS	0	0.050	0.019	45.552	0.000	0.000	0.000	0.000	0.000	0.000
283	A	427	ASP	-1	-0.858	-0.928	42.934	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	428	ALA	0	-0.094	-0.048	44.572	0.001	0.001	0.000	0.000	0.000	0.000
285	A	429	SER	0	-0.033	-0.010	43.045	0.002	0.002	0.000	0.000	0.000	0.000
286	A	430	LEU	0	0.008	0.012	36.977	0.002	0.002	0.000	0.000	0.000	0.000
287	A	431	ILE	0	0.023	0.027	38.303	0.003	0.003	0.000	0.000	0.000	0.000
288	A	432	VAL	0	0.057	0.011	38.828	0.001	0.001	0.000	0.000	0.000	0.000
289	A	433	THR	0	-0.028	-0.026	35.328	0.003	0.003	0.000	0.000	0.000	0.000
290	A	434	GLU	-1	-0.794	-0.869	34.375	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	435	GLU	-1	-0.738	-0.809	35.104	0.027	0.027	0.000	0.000	0.000	0.000
292	A	436	LEU	0	-0.052	-0.027	30.170	0.004	0.004	0.000	0.000	0.000	0.000
293	A	437	HIS	1	0.734	0.828	32.283	-0.041	-0.041	0.000	0.000	0.000	0.000
294	A	438	LEU	0	0.046	0.027	28.653	0.003	0.003	0.000	0.000	0.000	0.000
295	A	439	ILE	0	-0.008	0.000	29.272	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	440	THR	0	0.005	0.002	29.101	0.005	0.005	0.000	0.000	0.000	0.000
297	A	441	PHE	0	-0.030	-0.031	26.734	0.003	0.003	0.000	0.000	0.000	0.000
298	A	442	GLU	-1	-0.800	-0.902	30.095	0.071	0.071	0.000	0.000	0.000	0.000
299	A	443	THR	0	-0.016	-0.038	30.144	0.005	0.005	0.000	0.000	0.000	0.000
300	A	444	GLU	-1	-0.800	-0.868	32.910	0.067	0.067	0.000	0.000	0.000	0.000
301	A	445	VAL	0	-0.010	-0.004	29.957	0.006	0.006	0.000	0.000	0.000	0.000
302	A	446	TYR	0	-0.018	-0.025	33.454	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	447	HIS	0	0.005	-0.008	30.030	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	448	GLN	0	0.005	-0.002	32.731	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	449	GLY	0	0.017	0.006	35.905	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	450	LEU	0	-0.051	-0.009	33.338	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	451	LYS	1	0.867	0.935	36.071	-0.060	-0.060	0.000	0.000	0.000	0.000
308	A	452	ILE	0	-0.040	-0.026	30.239	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	453	ASP	-1	-0.843	-0.906	33.252	0.072	0.072	0.000	0.000	0.000	0.000
310	A	454	LEU	0	-0.038	-0.007	27.431	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	455	GLU	-1	-0.839	-0.931	28.940	0.063	0.063	0.000	0.000	0.000	0.000
312	A	456	THR	0	-0.030	-0.013	23.898	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	457	HIS	0	-0.026	-0.026	25.840	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	458	SER	0	-0.021	-0.011	24.701	0.007	0.007	0.000	0.000	0.000	0.000
315	A	459	LEU	0	-0.014	0.003	20.309	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	460	PRO	0	-0.004	-0.008	24.868	0.004	0.004	0.000	0.000	0.000	0.000
317	A	461	VAL	0	-0.015	0.003	27.484	0.002	0.002	0.000	0.000	0.000	0.000
318	A	462	VAL	0	0.020	0.018	29.703	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	463	VAL	0	-0.025	-0.005	32.352	0.006	0.006	0.000	0.000	0.000	0.000
320	A	464	ILE	0	0.022	0.020	34.437	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	465	SER	0	0.017	0.001	37.293	0.003	0.003	0.000	0.000	0.000	0.000
322	A	466	ASN	0	-0.003	-0.025	39.873	0.003	0.003	0.000	0.000	0.000	0.000
323	A	467	ILE	0	0.076	0.031	34.279	0.000	0.000	0.000	0.000	0.000	0.000
324	A	468	CYS	0	-0.026	0.000	36.878	0.000	0.000	0.000	0.000	0.000	0.000
325	A	469	GLN	0	0.084	0.033	37.703	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	470	MET	0	0.000	0.006	30.901	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	471	PRO	0	0.026	0.029	32.528	0.000	0.000	0.000	0.000	0.000	0.000
328	A	472	ASN	0	0.022	-0.012	32.454	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	473	ALA	0	0.031	0.019	32.468	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	474	TRP	0	-0.024	-0.022	23.037	0.001	0.001	0.000	0.000	0.000	0.000
331	A	475	ALA	0	0.003	0.022	28.091	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	476	SER	0	-0.006	-0.033	29.134	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	477	ILE	0	-0.020	-0.001	24.639	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	478	LEU	0	-0.016	-0.002	23.710	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	479	TRP	0	0.006	-0.011	24.398	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	480	TYR	0	-0.066	-0.052	24.558	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	481	ASN	0	-0.004	-0.026	20.881	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	482	MET	0	-0.020	0.019	20.938	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	483	LEU	0	-0.048	-0.021	21.794	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	484	THR	0	-0.001	0.013	23.382	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	485	ASN	0	0.046	0.023	19.911	0.011	0.011	0.000	0.000	0.000	0.000
342	A	486	ASN	0	0.005	0.013	21.664	0.021	0.021	0.000	0.000	0.000	0.000
343	A	487	PRO	0	0.050	0.038	22.693	0.002	0.002	0.000	0.000	0.000	0.000
344	A	488	LYS	1	0.970	0.982	24.548	-0.015	-0.015	0.000	0.000	0.000	0.000
345	A	489	ASN	0	0.014	0.014	28.243	0.000	0.000	0.000	0.000	0.000	0.000
346	A	490	VAL	0	0.054	0.009	30.224	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	491	ASN	0	0.042	0.026	32.724	0.002	0.002	0.000	0.000	0.000	0.000
348	A	492	PHE	0	-0.023	0.007	27.681	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	493	PHE	0	0.022	-0.003	30.345	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	494	THR	0	-0.033	-0.012	34.674	0.000	0.000	0.000	0.000	0.000	0.000
351	A	495	LYS	1	0.925	0.952	35.774	0.034	0.034	0.000	0.000	0.000	0.000
352	A	496	PRO	0	-0.022	0.011	32.673	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	497	PRO	0	-0.009	0.010	28.641	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	498	ILE	0	-0.030	-0.029	31.044	0.004	0.004	0.000	0.000	0.000	0.000
355	A	499	GLY	0	0.042	0.036	27.513	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	500	THR	0	0.015	-0.008	24.657	0.006	0.006	0.000	0.000	0.000	0.000
357	A	501	TRP	0	0.056	0.000	26.366	0.007	0.007	0.000	0.000	0.000	0.000
358	A	502	ASP	-1	-0.827	-0.908	22.183	-0.152	-0.152	0.000	0.000	0.000	0.000
359	A	503	GLN	0	0.037	0.014	21.480	0.007	0.007	0.000	0.000	0.000	0.000
360	A	504	VAL	0	0.008	-0.008	22.466	0.010	0.010	0.000	0.000	0.000	0.000
361	A	505	ALA	0	-0.001	0.000	23.895	0.012	0.012	0.000	0.000	0.000	0.000
362	A	506	GLU	-1	-0.928	-0.960	16.282	-0.192	-0.192	0.000	0.000	0.000	0.000
363	A	507	VAL	0	0.001	-0.004	20.798	0.016	0.016	0.000	0.000	0.000	0.000
364	A	508	LEU	0	-0.011	-0.016	22.062	0.018	0.018	0.000	0.000	0.000	0.000
365	A	509	SER	0	0.022	0.012	20.675	0.017	0.017	0.000	0.000	0.000	0.000
366	A	510	TRP	0	0.039	0.031	15.969	0.025	0.025	0.000	0.000	0.000	0.000
367	A	511	GLN	0	-0.062	-0.027	20.522	0.030	0.030	0.000	0.000	0.000	0.000
368	A	512	PHE	0	0.006	0.001	23.511	0.009	0.009	0.000	0.000	0.000	0.000
369	A	513	SER	0	-0.051	-0.008	19.047	0.000	0.000	0.000	0.000	0.000	0.000
370	A	514	SER	0	-0.010	0.001	19.786	0.019	0.019	0.000	0.000	0.000	0.000
371	A	515	THR	0	-0.059	-0.055	21.612	0.004	0.004	0.000	0.000	0.000	0.000
372	A	516	THR	0	-0.105	-0.062	23.972	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	517	LYN	0	0.012	0.000	22.359	0.004	0.004	0.000	0.000	0.000	0.000
374	A	518	ARG	1	0.905	0.922	20.853	0.037	0.037	0.000	0.000	0.000	0.000
375	A	519	GLY	0	0.029	0.017	21.345	0.004	0.004	0.000	0.000	0.000	0.000
376	A	520	LEU	0	-0.031	-0.008	22.671	0.006	0.006	0.000	0.000	0.000	0.000
377	A	521	SER	0	-0.013	-0.008	23.593	-0.015	-0.015	0.000	0.000	0.000	0.000
378	A	522	ILE	0	0.081	0.015	23.406	0.007	0.007	0.000	0.000	0.000	0.000
379	A	523	GLU	-1	-0.811	-0.872	26.765	-0.062	-0.062	0.000	0.000	0.000	0.000
380	A	524	GLN	0	0.006	0.033	27.680	0.000	0.000	0.000	0.000	0.000	0.000
381	A	525	LEU	0	-0.015	-0.015	23.986	0.004	0.004	0.000	0.000	0.000	0.000
382	A	526	THR	0	0.123	0.028	28.277	0.001	0.001	0.000	0.000	0.000	0.000
383	A	527	THR	0	-0.052	-0.024	30.313	0.002	0.002	0.000	0.000	0.000	0.000
384	A	528	LEU	0	-0.075	-0.036	29.706	0.008	0.008	0.000	0.000	0.000	0.000
385	A	529	ALA	0	-0.023	-0.014	30.013	0.003	0.003	0.000	0.000	0.000	0.000
386	A	530	GLU	-1	-0.882	-0.898	31.860	-0.047	-0.047	0.000	0.000	0.000	0.000
387	A	531	LYS	1	0.752	0.885	35.298	0.026	0.026	0.000	0.000	0.000	0.000
388	A	532	LEU	0	-0.049	-0.025	31.997	0.004	0.004	0.000	0.000	0.000	0.000
389	A	533	LEU	0	-0.063	-0.054	32.549	0.001	0.001	0.000	0.000	0.000	0.000
390	A	534	GLY	0	0.001	0.023	36.665	0.000	0.000	0.000	0.000	0.000	0.000
391	A	535	PRO	0	0.025	-0.008	37.543	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	536	GLY	0	0.029	0.022	36.798	0.000	0.000	0.000	0.000	0.000	0.000
393	A	537	VAL	0	-0.007	-0.008	33.877	0.000	0.000	0.000	0.000	0.000	0.000
394	A	538	ASN	0	-0.011	-0.010	28.810	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	539	TYR	0	0.048	0.000	29.564	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	540	SER	0	-0.052	0.006	25.240	0.002	0.002	0.000	0.000	0.000	0.000
397	A	541	GLY	0	0.050	0.019	26.746	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	542	CYS	0	-0.073	-0.023	28.753	0.008	0.008	0.000	0.000	0.000	0.000
399	A	543	GLN	0	0.014	-0.005	30.214	0.004	0.004	0.000	0.000	0.000	0.000
400	A	544	ILE	0	-0.006	0.007	29.728	0.006	0.006	0.000	0.000	0.000	0.000
401	A	545	THR	0	0.031	0.006	31.506	0.001	0.001	0.000	0.000	0.000	0.000
402	A	546	TRP	0	0.054	0.012	30.937	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	547	ALA	0	0.002	0.008	33.773	0.003	0.003	0.000	0.000	0.000	0.000
404	A	548	LYS	1	0.920	0.980	34.969	0.042	0.042	0.000	0.000	0.000	0.000
405	A	549	PHE	0	0.012	0.007	28.475	0.001	0.001	0.000	0.000	0.000	0.000
406	A	550	CYS	0	-0.063	-0.060	33.131	0.006	0.006	0.000	0.000	0.000	0.000
407	A	551	LYS	1	0.830	0.931	35.145	0.007	0.007	0.000	0.000	0.000	0.000
408	A	552	GLU	-1	-0.898	-0.946	37.793	-0.017	-0.017	0.000	0.000	0.000	0.000
409	A	553	ASN	0	-0.089	-0.055	39.209	0.000	0.000	0.000	0.000	0.000	0.000
410	A	554	MET	0	0.006	0.014	38.406	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	555	ALA	0	0.001	-0.009	41.064	0.002	0.002	0.000	0.000	0.000	0.000
412	A	556	GLY	0	0.042	0.034	43.768	0.001	0.001	0.000	0.000	0.000	0.000
413	A	557	LYS	1	0.784	0.886	41.687	0.022	0.022	0.000	0.000	0.000	0.000
414	A	558	GLY	0	0.053	0.039	45.129	0.000	0.000	0.000	0.000	0.000	0.000
415	A	559	PHE	0	-0.046	-0.043	39.842	0.003	0.003	0.000	0.000	0.000	0.000
416	A	560	SER	0	0.019	0.018	37.199	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	561	PHE	0	0.065	0.013	30.654	0.003	0.003	0.000	0.000	0.000	0.000
418	A	562	TRP	0	0.039	0.020	27.850	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	563	VAL	0	0.004	0.001	33.071	0.004	0.004	0.000	0.000	0.000	0.000
420	A	564	TRP	0	0.008	0.000	34.654	0.001	0.001	0.000	0.000	0.000	0.000
421	A	565	LEU	0	0.019	0.006	29.232	0.002	0.002	0.000	0.000	0.000	0.000
422	A	566	ASP	-1	-0.847	-0.927	30.649	0.026	0.026	0.000	0.000	0.000	0.000
423	A	567	ASN	0	0.008	-0.017	32.218	0.008	0.008	0.000	0.000	0.000	0.000
424	A	568	ILE	0	-0.028	0.004	32.318	0.002	0.002	0.000	0.000	0.000	0.000
425	A	569	ILE	0	0.015	0.004	27.621	0.003	0.003	0.000	0.000	0.000	0.000
426	A	570	ASP	-1	-0.802	-0.879	30.823	0.040	0.040	0.000	0.000	0.000	0.000
427	A	571	LEU	0	0.009	-0.010	32.884	0.003	0.003	0.000	0.000	0.000	0.000
428	A	572	VAL	0	-0.063	-0.011	30.049	0.001	0.001	0.000	0.000	0.000	0.000
429	A	573	LYS	1	0.880	0.935	29.639	-0.042	-0.042	0.000	0.000	0.000	0.000
430	A	574	LYS	1	0.791	0.873	32.131	-0.033	-0.033	0.000	0.000	0.000	0.000
431	A	575	TYR	0	0.025	0.015	35.352	0.001	0.001	0.000	0.000	0.000	0.000
432	A	576	ILE	0	-0.032	-0.034	34.558	0.000	0.000	0.000	0.000	0.000	0.000
433	A	577	LEU	0	0.076	0.061	28.296	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	578	ALA	0	-0.009	-0.008	30.672	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	579	LEU	0	-0.015	-0.019	31.190	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	580	TRP	0	0.005	0.013	26.555	-0.007	-0.007	0.000	0.000	0.000	0.000
437	A	581	ASN	0	-0.069	-0.024	27.713	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	582	GLU	-1	-0.859	-0.929	24.012	-0.009	-0.009	0.000	0.000	0.000	0.000
439	A	583	GLY	0	-0.081	0.001	26.594	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	584	TYR	0	0.041	0.022	28.488	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	585	ILE	0	0.014	0.000	31.127	0.001	0.001	0.000	0.000	0.000	0.000
442	A	586	MET	0	0.056	0.042	31.122	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	587	GLY	0	-0.039	-0.036	32.070	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	588	PHE	0	-0.039	-0.034	30.460	0.004	0.004	0.000	0.000	0.000	0.000
445	A	589	ILE	0	0.089	0.047	33.596	-0.005	-0.005	0.000	0.000	0.000	0.000
446	A	590	SER	0	-0.014	-0.007	36.331	0.004	0.004	0.000	0.000	0.000	0.000
447	A	591	LYS	1	0.987	0.962	39.407	0.019	0.019	0.000	0.000	0.000	0.000
448	A	592	GLU	-1	-0.963	-0.968	41.693	-0.043	-0.043	0.000	0.000	0.000	0.000
449	A	593	ARG	1	0.945	0.939	33.818	0.061	0.061	0.000	0.000	0.000	0.000
450	A	594	GLU	-1	-0.883	-0.932	39.528	-0.025	-0.025	0.000	0.000	0.000	0.000
451	A	595	ARG	1	0.974	0.974	40.764	0.029	0.029	0.000	0.000	0.000	0.000
452	A	596	ALA	0	-0.011	0.026	40.043	0.001	0.001	0.000	0.000	0.000	0.000
453	A	597	ILE	0	-0.016	-0.039	39.497	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	598	LEU	0	0.048	0.038	42.113	0.000	0.000	0.000	0.000	0.000	0.000
455	A	599	SER	0	-0.031	0.000	45.219	0.001	0.001	0.000	0.000	0.000	0.000
456	A	600	THR	0	-0.086	-0.053	41.515	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	601	LYS	1	0.806	0.927	38.629	0.039	0.039	0.000	0.000	0.000	0.000
458	A	602	PRO	0	0.034	0.021	43.947	0.001	0.001	0.000	0.000	0.000	0.000
459	A	603	PRO	0	0.053	0.018	46.291	0.000	0.000	0.000	0.000	0.000	0.000
460	A	604	GLY	0	-0.027	-0.021	47.125	0.001	0.001	0.000	0.000	0.000	0.000
461	A	605	THR	0	0.006	-0.008	41.930	0.001	0.001	0.000	0.000	0.000	0.000
462	A	606	PHE	0	-0.028	0.010	39.675	0.000	0.000	0.000	0.000	0.000	0.000
463	A	607	LEU	0	0.027	0.007	36.946	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	608	LEU	0	-0.012	0.011	36.000	0.003	0.003	0.000	0.000	0.000	0.000
465	A	609	ARG	1	0.856	0.936	35.847	0.018	0.018	0.000	0.000	0.000	0.000
466	A	610	PHE	0	0.050	0.025	32.185	0.004	0.004	0.000	0.000	0.000	0.000
467	A	611	SER	0	-0.074	-0.035	37.783	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	612	GLU	-1	-0.768	-0.872	38.938	-0.022	-0.022	0.000	0.000	0.000	0.000
469	A	613	SER	0	-0.020	-0.016	40.421	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	614	SER	0	0.003	0.002	42.105	0.002	0.002	0.000	0.000	0.000	0.000
471	A	615	LYS	1	0.977	0.993	41.136	-0.007	-0.007	0.000	0.000	0.000	0.000
472	A	616	GLU	-1	-0.847	-0.918	39.825	0.017	0.017	0.000	0.000	0.000	0.000
473	A	617	GLY	0	0.046	0.034	38.650	0.002	0.002	0.000	0.000	0.000	0.000
474	A	618	GLY	0	0.002	-0.016	39.478	0.002	0.002	0.000	0.000	0.000	0.000
475	A	619	VAL	0	-0.030	0.009	37.240	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	620	THR	0	-0.011	-0.023	39.875	0.001	0.001	0.000	0.000	0.000	0.000
477	A	621	PHE	0	0.006	0.001	40.155	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	622	THR	0	0.018	0.022	42.221	0.000	0.000	0.000	0.000	0.000	0.000
479	A	623	TRP	0	0.025	0.001	44.238	0.000	0.000	0.000	0.000	0.000	0.000
480	A	624	VAL	0	-0.041	-0.030	47.322	0.000	0.000	0.000	0.000	0.000	0.000
481	A	625	GLU	-1	-0.838	-0.929	50.734	-0.009	-0.009	0.000	0.000	0.000	0.000
482	A	626	LYS	1	0.926	0.979	54.113	0.009	0.009	0.000	0.000	0.000	0.000
483	A	627	ASP	-1	-0.939	-0.975	57.234	-0.013	-0.013	0.000	0.000	0.000	0.000
484	A	628	ILE	0	0.010	0.009	60.550	0.001	0.001	0.000	0.000	0.000	0.000
485	A	629	SER	0	-0.049	-0.019	55.698	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	630	GLY	0	0.040	0.033	57.510	0.000	0.000	0.000	0.000	0.000	0.000
487	A	631	SER	0	-0.026	-0.033	54.056	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	632	THR	0	-0.036	-0.001	50.865	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	633	GLN	0	0.007	-0.002	51.181	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	634	ILE	0	0.000	-0.003	45.345	0.001	0.001	0.000	0.000	0.000	0.000
491	A	635	GLN	0	-0.043	-0.009	48.443	0.001	0.001	0.000	0.000	0.000	0.000
492	A	636	SER	0	-0.016	-0.015	45.093	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	637	VAL	0	-0.022	-0.001	46.469	0.000	0.000	0.000	0.000	0.000	0.000
494	A	638	GLU	-1	-0.936	-0.971	46.818	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	639	PRO	0	-0.041	-0.022	44.107	0.001	0.001	0.000	0.000	0.000	0.000
496	A	640	TYR	0	0.048	0.021	43.520	0.001	0.001	0.000	0.000	0.000	0.000
497	A	641	THR	0	0.003	-0.003	43.223	0.001	0.001	0.000	0.000	0.000	0.000
498	A	642	LYS	1	0.866	0.928	37.700	-0.018	-0.018	0.000	0.000	0.000	0.000
499	A	643	GLN	0	-0.001	-0.011	42.518	0.000	0.000	0.000	0.000	0.000	0.000
500	A	644	GLN	0	-0.006	-0.012	45.624	0.002	0.002	0.000	0.000	0.000	0.000
501	A	645	LEU	0	-0.034	-0.003	39.646	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	646	ASN	0	-0.001	0.012	42.136	0.004	0.004	0.000	0.000	0.000	0.000
503	A	647	ASN	0	-0.052	-0.012	44.127	0.003	0.003	0.000	0.000	0.000	0.000
504	A	648	MET	0	-0.029	-0.004	44.995	0.000	0.000	0.000	0.000	0.000	0.000
505	A	649	SER	0	0.050	0.028	39.533	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	650	PHE	0	0.117	0.021	37.825	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	651	ALA	0	0.051	0.017	38.029	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	652	GLU	-1	-0.824	-0.882	40.163	0.017	0.017	0.000	0.000	0.000	0.000
509	A	653	ILE	0	-0.002	0.001	43.328	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	654	ILE	0	-0.018	-0.006	39.737	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	655	MET	0	-0.069	-0.024	41.898	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	656	GLY	0	-0.010	-0.017	44.745	0.002	0.002	0.000	0.000	0.000	0.000
513	A	657	TYR	0	-0.033	-0.029	48.029	0.001	0.001	0.000	0.000	0.000	0.000
514	A	658	LYS	1	0.940	0.984	49.840	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	659	ILE	0	0.006	0.006	51.050	0.000	0.000	0.000	0.000	0.000	0.000
516	A	660	MET	0	-0.045	-0.020	55.077	0.000	0.000	0.000	0.000	0.000	0.000
517	A	661	ASP	-1	-0.879	-0.943	58.500	-0.008	-0.008	0.000	0.000	0.000	0.000
518	A	662	ALA	0	-0.042	-0.016	60.156	0.000	0.000	0.000	0.000	0.000	0.000
519	A	663	THR	0	0.059	0.018	63.778	0.001	0.001	0.000	0.000	0.000	0.000
520	A	664	ASN	0	-0.030	-0.014	63.755	0.000	0.000	0.000	0.000	0.000	0.000
521	A	665	ILE	0	-0.003	0.004	59.909	0.000	0.000	0.000	0.000	0.000	0.000
522	A	666	LEU	0	-0.033	-0.016	57.292	0.000	0.000	0.000	0.000	0.000	0.000
523	A	667	VAL	0	0.045	0.023	54.541	0.001	0.001	0.000	0.000	0.000	0.000
524	A	668	SER	0	-0.094	-0.052	51.503	0.001	0.001	0.000	0.000	0.000	0.000
525	A	669	PRO	0	0.064	0.051	46.667	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	670	LEU	0	0.000	0.019	46.584	0.000	0.000	0.000	0.000	0.000	0.000
527	A	671	VAL	0	-0.009	-0.015	44.668	0.001	0.001	0.000	0.000	0.000	0.000
528	A	672	TYR	0	0.039	-0.019	41.519	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	673	LEU	0	-0.002	0.020	34.708	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	674	TYR	0	-0.032	-0.055	34.609	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	675	PRO	0	-0.009	0.013	34.243	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	676	ASP	-1	-0.843	-0.941	37.363	-0.038	-0.038	0.000	0.000	0.000	0.000
533	A	677	ILE	0	0.021	0.030	33.957	0.002	0.002	0.000	0.000	0.000	0.000
534	A	678	PRO	0	0.027	0.050	38.602	0.001	0.001	0.000	0.000	0.000	0.000
535	A	679	LYS	1	0.756	0.883	40.386	0.008	0.008	0.000	0.000	0.000	0.000
536	A	680	GLU	-1	-0.892	-0.982	40.120	0.000	0.000	0.000	0.000	0.000	0.000
537	A	681	GLU	-1	-0.887	-0.933	37.081	-0.012	-0.012	0.000	0.000	0.000	0.000
538	A	682	ALA	0	-0.057	-0.017	35.198	0.001	0.001	0.000	0.000	0.000	0.000
539	A	683	PHE	0	0.002	-0.039	35.788	0.003	0.003	0.000	0.000	0.000	0.000
540	A	684	GLY	0	0.019	0.013	38.388	0.003	0.003	0.000	0.000	0.000	0.000
541	A	685	LYS	1	0.884	0.957	31.840	-0.007	-0.007	0.000	0.000	0.000	0.000
542	A	686	TYR	0	-0.026	-0.031	31.518	0.004	0.004	0.000	0.000	0.000	0.000
543	A	687	CYS	0	-0.033	0.008	37.774	0.000	0.000	0.000	0.000	0.000	0.000
544	A	688	ARG	1	0.861	0.902	41.145	-0.020	-0.020	0.000	0.000	0.000	0.000
545	A	702	ALA	0	0.005	-0.007	67.916	0.000	0.000	0.000	0.000	0.000	0.000
546	A	703	ALA	0	-0.028	-0.007	63.783	0.001	0.001	0.000	0.000	0.000	0.000
547	A	704	PRO	0	0.000	0.002	61.873	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	705	TYR	0	0.039	0.012	60.709	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	706	LEU	0	0.002	-0.009	60.468	0.001	0.001	0.000	0.000	0.000	0.000
550	A	707	LYS	1	0.971	0.991	51.471	-0.022	-0.022	0.000	0.000	0.000	0.000
551	A	708	THR	0	0.010	-0.002	55.114	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	709	LYS	1	0.899	0.937	47.020	-0.015	-0.015	0.000	0.000	0.000	0.000
553	A	710	PHE	0	0.011	0.026	51.605	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	711	ILE	0	0.011	-0.009	50.627	0.000	0.000	0.000	0.000	0.000	0.000
555	A	712	CYS	0	-0.034	-0.009	50.880	0.000	0.000	0.000	0.000	0.000	0.000
556	A	713	VAL	0	-0.012	-0.014	51.866	0.000	0.000	0.000	0.000	0.000	0.000
557	A	714	THR	0	0.049	0.041	52.862	0.000	0.000	0.000	0.000	0.000	0.000
558	A	715	PRO	0	0.014	0.017	54.891	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	716	PHE	0	0.073	0.032	58.587	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)