FMO DATABASE

FMODB ID: YZRN2

Calculation Name: 4UPK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UPK

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LKJ1

Base Structure: X-ray

Registration Date: 2023-06-22

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	506
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10580877.604414
FMO2-HF: Nuclear repulsion	10380520.902038
FMO2-HF: Total energy	-200356.702376
FMO2-MP2: Total energy	-200939.913596

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:4:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

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.
-14.528	-9.279	3.005	-3.368	-4.884	-0.024

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.022

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	6	ASN	0	0.044	0.053	3.425	-0.641	1.874	-0.002	-1.203	-1.310	0.004
4	A	7	VAL	0	-0.002	-0.005	5.599	0.271	0.271	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.019	0.013	9.371	0.331	0.331	0.000	0.000	0.000	0.000
6	A	9	PHE	0	0.025	0.001	11.666	0.070	0.070	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.015	0.013	15.196	0.110	0.110	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.049	-0.022	18.022	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.017	0.014	21.648	0.032	0.032	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.809	-0.902	24.537	-0.390	-0.390	0.000	0.000	0.000	0.000
11	A	14	GLN	0	-0.022	-0.009	27.809	0.008	0.008	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.018	0.040	26.142	0.023	0.023	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.749	0.836	29.486	0.260	0.260	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.027	0.009	29.549	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.782	-0.887	30.617	-0.313	-0.313	0.000	0.000	0.000	0.000
16	A	19	CYS	0	-0.013	0.010	31.133	0.019	0.019	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.004	0.013	24.966	0.004	0.004	0.000	0.000	0.000	0.000
18	A	21	TRP	0	0.003	-0.031	29.163	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.030	0.017	31.257	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.003	-0.008	34.895	0.007	0.007	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.004	-0.001	35.595	0.016	0.016	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.037	0.007	32.605	0.002	0.002	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.916	-0.954	33.899	-0.266	-0.266	0.000	0.000	0.000	0.000
24	A	27	HIS	0	-0.055	-0.030	36.415	0.019	0.019	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.019	-0.005	31.774	0.005	0.005	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.928	-0.949	31.093	-0.284	-0.284	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.020	-0.011	26.822	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	31	PRO	0	0.019	0.000	26.102	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	32	HIS	0	-0.004	0.004	21.111	-0.055	-0.055	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.014	-0.011	21.110	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.829	0.905	22.539	0.319	0.319	0.000	0.000	0.000	0.000
32	A	35	ALA	0	-0.017	0.003	21.622	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.007	-0.006	15.567	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.011	-0.013	19.269	-0.065	-0.065	0.000	0.000	0.000	0.000
35	A	38	GLN	0	-0.058	-0.034	21.859	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.822	-0.871	16.491	-1.022	-1.022	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.034	-0.020	17.005	-0.155	-0.155	0.000	0.000	0.000	0.000
38	A	41	VAL	0	0.038	0.036	17.614	0.098	0.098	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.026	-0.010	20.073	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	43	PHE	0	-0.006	-0.016	19.984	0.034	0.034	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.959	0.986	25.272	0.478	0.478	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.910	0.974	28.883	0.377	0.377	0.000	0.000	0.000	0.000
43	A	46	HIS	0	0.047	0.045	24.808	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.006	-0.032	28.591	0.020	0.020	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.015	-0.003	29.236	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.003	0.006	29.543	0.027	0.027	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.081	-0.035	31.397	0.029	0.029	0.000	0.000	0.000	0.000
48	A	51	ASN	0	0.037	0.022	32.557	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	52	PRO	0	-0.019	0.003	34.648	0.012	0.012	0.000	0.000	0.000	0.000
50	A	53	CYS	0	0.006	-0.016	30.685	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.103	0.083	29.908	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.023	0.016	30.194	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.058	-0.037	29.882	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.815	0.888	24.050	0.434	0.434	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.025	0.008	25.642	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.039	-0.015	26.743	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.041	0.002	22.187	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.056	-0.032	20.609	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.034	-0.048	22.090	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.047	0.025	23.887	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	64	GLN	0	0.004	0.001	24.695	0.040	0.040	0.000	0.000	0.000	0.000
62	A	65	TYR	0	0.011	-0.033	28.429	0.001	0.001	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.068	0.037	31.694	0.006	0.006	0.000	0.000	0.000	0.000
64	A	67	MET	0	-0.129	-0.059	33.737	0.025	0.025	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.088	-0.072	31.956	0.038	0.038	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.010	0.009	29.520	0.032	0.032	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.853	0.929	31.998	0.258	0.258	0.000	0.000	0.000	0.000
68	A	71	SER	0	0.002	0.006	32.097	0.014	0.014	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.026	-0.049	33.898	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.876	0.931	36.696	0.206	0.206	0.000	0.000	0.000	0.000
71	A	74	ASN	0	0.033	0.007	34.696	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.064	0.031	35.165	0.013	0.013	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.081	-0.018	36.294	0.015	0.015	0.000	0.000	0.000	0.000
74	A	77	PRO	0	-0.041	-0.021	34.377	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	78	LEU	0	0.034	0.039	27.656	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.939	0.968	31.696	0.262	0.262	0.000	0.000	0.000	0.000
77	A	80	HIS	0	0.054	0.018	28.776	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.967	-0.983	28.192	-0.279	-0.279	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.010	-0.010	27.056	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	83	PRO	0	-0.044	-0.013	23.059	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	84	ASN	0	0.045	0.013	20.976	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.052	0.003	15.399	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.001	0.013	16.659	-0.090	-0.090	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.038	-0.051	16.994	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.818	-0.877	17.476	-0.540	-0.540	0.000	0.000	0.000	0.000
86	A	89	MET	0	0.025	0.023	10.162	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.845	0.919	12.810	0.439	0.439	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.763	0.869	14.704	0.588	0.588	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.020	0.023	10.592	0.077	0.077	0.000	0.000	0.000	0.000
90	A	93	GLY	0	-0.033	-0.006	9.825	-0.129	-0.129	0.000	0.000	0.000	0.000
91	A	94	TYR	0	-0.043	-0.045	5.942	0.359	0.359	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.027	-0.013	10.857	0.205	0.205	0.000	0.000	0.000	0.000
93	A	96	PRO	0	-0.050	-0.026	12.343	-0.096	-0.096	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.020	0.019	11.716	0.163	0.163	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.038	-0.024	15.046	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	99	PHE	0	0.014	0.001	14.715	0.064	0.064	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.071	0.015	19.765	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.038	-0.024	23.178	0.028	0.028	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.009	-0.034	22.252	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.902	-0.942	24.960	-0.353	-0.353	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.033	-0.008	26.740	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.047	0.040	29.049	0.023	0.023	0.000	0.000	0.000	0.000
103	A	106	GLN	0	0.027	0.001	27.904	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.718	-0.833	32.157	-0.207	-0.207	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.041	-0.006	34.102	0.007	0.007	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.770	0.874	34.243	0.219	0.219	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.064	-0.028	32.050	0.007	0.007	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.033	-0.003	29.069	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.834	-0.915	35.482	-0.108	-0.108	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.007	-0.004	38.366	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.026	-0.011	40.752	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.834	-0.922	33.954	-0.165	-0.165	0.000	0.000	0.000	0.000
113	A	116	PRO	0	-0.016	-0.023	33.779	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.011	0.007	31.450	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.076	-0.023	33.029	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.819	0.907	35.993	0.144	0.144	0.000	0.000	0.000	0.000
117	A	120	THR	0	0.011	0.004	32.481	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.013	0.012	33.324	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.805	-0.914	30.453	-0.274	-0.274	0.000	0.000	0.000	0.000
120	A	123	PHE	0	-0.027	-0.014	28.034	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	124	PRO	0	0.011	0.014	23.807	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.018	0.002	23.087	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.942	0.952	22.901	0.295	0.295	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.018	0.005	20.230	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.031	0.005	16.880	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	129	HIS	0	-0.027	-0.006	16.839	0.055	0.055	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.836	-0.909	18.136	-0.375	-0.375	0.000	0.000	0.000	0.000
128	A	131	VAL	0	-0.034	0.004	16.277	0.040	0.040	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.022	-0.027	19.731	0.043	0.043	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.755	-0.869	22.524	-0.282	-0.282	0.000	0.000	0.000	0.000
131	A	134	MET	0	-0.045	-0.032	24.732	0.028	0.028	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.893	0.937	26.515	0.255	0.255	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.017	0.033	29.234	0.014	0.014	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.902	-0.948	32.214	-0.199	-0.199	0.000	0.000	0.000	0.000
135	A	138	MET	0	-0.114	-0.040	31.258	0.013	0.013	0.000	0.000	0.000	0.000
136	A	139	SER	0	-0.014	-0.018	29.758	0.006	0.006	0.000	0.000	0.000	0.000
137	A	140	TYR	0	-0.010	-0.006	30.829	0.018	0.018	0.000	0.000	0.000	0.000
138	A	141	PRO	0	-0.002	0.013	26.704	0.018	0.018	0.000	0.000	0.000	0.000
139	A	142	TRP	0	0.008	-0.004	29.037	0.009	0.009	0.000	0.000	0.000	0.000
140	A	143	GLN	0	0.010	-0.018	30.337	0.025	0.025	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.026	-0.032	32.011	0.018	0.018	0.000	0.000	0.000	0.000
142	A	145	HIS	0	-0.055	-0.019	29.750	0.017	0.017	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.003	-0.002	32.186	0.014	0.014	0.000	0.000	0.000	0.000
144	A	147	LYS	1	0.926	0.976	35.243	0.119	0.119	0.000	0.000	0.000	0.000
145	A	148	ASN	0	-0.033	-0.019	33.182	0.013	0.013	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.789	0.904	32.139	0.115	0.115	0.000	0.000	0.000	0.000
147	A	150	GLY	0	-0.013	0.003	36.446	0.004	0.004	0.000	0.000	0.000	0.000
148	A	151	TYR	0	-0.104	-0.063	35.545	0.001	0.001	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.020	-0.011	40.311	0.002	0.002	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.001	-0.027	37.246	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.966	-0.979	43.005	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.919	-0.961	43.299	-0.126	-0.126	0.000	0.000	0.000	0.000
153	A	156	TYR	0	-0.006	-0.012	33.904	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.035	0.005	39.447	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	158	GLN	0	0.005	-0.011	41.604	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.018	-0.002	36.166	0.002	0.002	0.000	0.000	0.000	0.000
157	A	160	TYR	0	-0.040	-0.040	34.241	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	161	VAL	0	-0.028	0.007	39.457	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	162	PRO	0	-0.050	-0.015	42.051	0.002	0.002	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.820	0.896	40.506	0.128	0.128	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.016	0.014	44.956	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.770	-0.859	48.613	-0.104	-0.104	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.043	-0.027	50.851	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	ASP	-1	-0.908	-0.935	52.634	-0.082	-0.082	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.002	0.002	52.660	0.002	0.002	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.051	-0.041	53.156	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.016	-0.009	49.926	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.838	0.890	46.633	0.113	0.113	0.000	0.000	0.000	0.000
169	A	172	LEU	0	0.010	0.004	45.064	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	173	ASN	0	0.018	0.008	42.517	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.046	0.034	42.987	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	PRO	0	-0.045	-0.025	40.301	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.070	0.038	37.045	0.006	0.006	0.000	0.000	0.000	0.000
174	A	177	MET	0	0.010	0.028	38.315	0.008	0.008	0.000	0.000	0.000	0.000
175	A	178	TYR	0	0.006	0.004	33.651	0.010	0.010	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.827	0.887	34.956	0.113	0.113	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.069	0.021	31.694	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.819	-0.901	29.536	-0.148	-0.148	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.812	-0.880	29.530	-0.132	-0.132	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.017	-0.021	29.627	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.754	-0.860	29.002	-0.270	-0.270	0.000	0.000	0.000	0.000
182	A	185	THR	0	-0.025	-0.018	25.528	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.011	0.015	24.675	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	187	PHE	0	0.039	0.012	24.528	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	188	LEU	0	0.025	0.008	21.546	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	THR	0	-0.021	-0.010	19.929	-0.048	-0.048	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.830	-0.894	19.729	-0.253	-0.253	0.000	0.000	0.000	0.000
188	A	191	GLN	0	-0.040	-0.015	20.732	0.028	0.028	0.000	0.000	0.000	0.000
189	A	192	PHE	0	0.033	0.020	12.629	0.002	0.002	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.004	-0.015	15.668	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.050	-0.007	17.249	0.056	0.056	0.000	0.000	0.000	0.000
192	A	195	ASN	0	-0.077	-0.060	16.367	0.072	0.072	0.000	0.000	0.000	0.000
193	A	196	MET	0	-0.032	-0.008	11.706	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	197	PRO	0	-0.009	-0.002	11.368	0.009	0.009	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.017	-0.009	11.556	0.123	0.123	0.000	0.000	0.000	0.000
196	A	199	TRP	0	-0.003	-0.007	8.644	0.101	0.101	0.000	0.000	0.000	0.000
197	A	200	ALA	0	-0.018	0.006	6.771	-0.226	-0.226	0.000	0.000	0.000	0.000
198	A	201	GLY	0	-0.007	0.006	5.121	0.196	0.196	0.000	0.000	0.000	0.000
199	A	202	GLN	0	-0.041	-0.022	3.916	1.990	2.382	0.006	-0.078	-0.320	0.000
200	A	203	ASN	0	0.044	0.034	2.374	-7.126	-5.574	2.985	-1.902	-2.635	-0.027
201	A	204	TRP	0	-0.011	-0.014	4.113	0.862	1.039	0.000	-0.027	-0.149	0.000
202	A	205	PHE	0	0.007	-0.014	7.159	-0.515	-0.515	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.002	0.021	10.157	0.313	0.313	0.000	0.000	0.000	0.000
204	A	207	HIS	1	0.811	0.895	12.817	0.767	0.767	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.030	0.025	16.275	0.087	0.087	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.006	-0.011	18.365	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	210	TYR	0	-0.004	-0.005	20.116	0.025	0.025	0.000	0.000	0.000	0.000
208	A	211	ILE	0	0.058	0.022	24.551	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	212	ARG	1	0.810	0.906	28.160	0.260	0.260	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.022	0.018	27.802	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	214	HIS	1	0.907	0.919	31.415	0.287	0.287	0.000	0.000	0.000	0.000
212	A	215	PRO	0	-0.019	0.012	33.469	0.007	0.007	0.000	0.000	0.000	0.000
213	A	216	PRO	0	0.026	0.026	35.788	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.046	-0.031	36.084	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	218	VAL	0	0.028	0.025	36.883	0.011	0.011	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.044	0.023	35.105	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	220	PRO	0	0.012	0.025	32.760	0.016	0.016	0.000	0.000	0.000	0.000
218	A	221	ALA	0	0.010	0.006	35.849	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	222	PRO	0	-0.046	-0.034	34.416	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	223	TYR	0	0.031	-0.009	29.541	0.006	0.006	0.000	0.000	0.000	0.000
221	A	224	ASN	0	-0.073	-0.026	35.807	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	225	THR	0	0.022	-0.008	38.903	0.002	0.002	0.000	0.000	0.000	0.000
223	A	226	MET	0	-0.082	-0.004	33.484	0.001	0.001	0.000	0.000	0.000	0.000
224	A	227	TYR	0	-0.005	-0.003	33.157	0.003	0.003	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.794	-0.901	39.961	-0.139	-0.139	0.000	0.000	0.000	0.000
226	A	229	PRO	0	0.036	0.007	43.732	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	230	ALA	0	-0.025	-0.015	44.801	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.807	0.890	44.405	0.144	0.144	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.013	0.040	39.806	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	233	PRO	0	0.004	0.010	41.546	0.009	0.009	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.021	0.019	43.913	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	235	PRO	0	-0.044	-0.026	43.615	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	236	ALA	0	-0.024	0.009	43.677	0.009	0.009	0.000	0.000	0.000	0.000
234	A	237	ARG	1	0.811	0.866	45.391	0.152	0.152	0.000	0.000	0.000	0.000
235	A	238	LEU	0	0.006	0.025	48.234	0.003	0.003	0.000	0.000	0.000	0.000
236	A	239	PRO	0	-0.034	-0.026	51.774	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.022	0.016	54.505	0.001	0.001	0.000	0.000	0.000	0.000
238	A	241	ARG	1	0.878	0.910	49.411	0.148	0.148	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.890	-0.949	53.812	-0.127	-0.127	0.000	0.000	0.000	0.000
240	A	243	ASP	-1	-0.822	-0.909	54.399	-0.132	-0.132	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.735	-0.860	49.273	-0.180	-0.180	0.000	0.000	0.000	0.000
242	A	245	THR	0	-0.095	-0.040	51.633	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	246	ALA	0	-0.037	-0.013	53.437	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.842	-0.892	51.355	-0.155	-0.155	0.000	0.000	0.000	0.000
245	A	248	HIS	0	-0.033	-0.043	50.388	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	249	PRO	0	0.052	0.024	52.098	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	250	PHE	0	0.014	0.013	43.731	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	PHE	0	0.039	-0.003	45.312	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.040	0.043	49.483	0.001	0.001	0.000	0.000	0.000	0.000
250	A	253	PRO	0	-0.029	-0.030	49.247	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	254	ALA	0	0.002	0.008	45.310	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	255	THR	0	-0.065	-0.036	45.980	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.773	0.870	48.196	0.143	0.143	0.000	0.000	0.000	0.000
254	A	257	TYR	0	-0.002	0.019	41.207	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	SER	0	-0.041	-0.020	42.470	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	259	SER	0	0.003	0.005	44.699	0.005	0.005	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.038	-0.001	44.542	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	261	ALA	0	0.057	0.031	44.865	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	262	SER	0	0.010	0.014	43.284	0.002	0.002	0.000	0.000	0.000	0.000
260	A	263	PHE	0	-0.040	-0.030	37.891	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	264	VAL	0	-0.009	0.002	40.508	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	265	LEU	0	0.037	0.018	40.896	0.004	0.004	0.000	0.000	0.000	0.000
263	A	266	GLY	0	0.024	0.004	44.031	0.001	0.001	0.000	0.000	0.000	0.000
264	A	267	PHE	0	-0.037	-0.023	45.203	0.005	0.005	0.000	0.000	0.000	0.000
265	A	268	PRO	0	-0.013	-0.003	49.089	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	269	ASP	-1	-0.895	-0.948	50.888	-0.109	-0.109	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.071	-0.030	47.023	0.001	0.001	0.000	0.000	0.000	0.000
268	A	271	GLU	-1	-0.847	-0.931	51.239	-0.120	-0.120	0.000	0.000	0.000	0.000
269	A	272	PRO	0	-0.042	-0.010	49.829	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	273	THR	0	0.003	-0.003	50.783	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	274	ASP	-1	-0.771	-0.886	49.718	-0.153	-0.153	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.949	-0.967	48.647	-0.128	-0.128	0.000	0.000	0.000	0.000
273	A	276	THR	0	0.001	0.010	47.409	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	277	ILE	0	-0.022	-0.016	45.029	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	278	GLN	0	0.047	0.004	43.899	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	279	THR	0	-0.022	-0.016	43.140	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.009	0.005	41.456	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	281	ARG	1	0.807	0.902	39.464	0.198	0.198	0.000	0.000	0.000	0.000
279	A	282	ALA	0	0.035	0.015	38.324	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	283	VAL	0	-0.020	-0.011	37.537	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	284	TYR	0	-0.036	-0.049	32.701	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	285	LEU	0	0.015	-0.002	33.619	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	286	GLY	0	0.039	0.027	33.019	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	287	LEU	0	-0.043	-0.027	31.688	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	288	ALA	0	0.005	0.011	29.032	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	289	THR	0	0.026	0.019	28.023	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	290	GLU	-1	-0.849	-0.901	28.036	-0.269	-0.269	0.000	0.000	0.000	0.000
288	A	291	VAL	0	0.001	-0.016	24.153	-0.015	-0.015	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.784	-0.892	23.778	-0.488	-0.488	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.039	-0.035	23.282	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	294	HIS	0	0.026	0.006	22.633	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	295	ILE	0	0.029	0.022	18.564	-0.032	-0.032	0.000	0.000	0.000	0.000
293	A	296	GLY	0	0.045	0.014	18.309	-0.070	-0.070	0.000	0.000	0.000	0.000
294	A	297	ARG	1	0.769	0.871	18.641	0.282	0.282	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.003	0.012	14.453	0.002	0.002	0.000	0.000	0.000	0.000
296	A	299	ILE	0	-0.029	-0.019	14.025	-0.099	-0.099	0.000	0.000	0.000	0.000
297	A	300	ALA	0	0.003	-0.002	13.961	-0.053	-0.053	0.000	0.000	0.000	0.000
298	A	301	HIS	0	0.092	0.048	10.859	0.112	0.112	0.000	0.000	0.000	0.000
299	A	302	LEU	0	-0.016	0.012	8.501	0.061	0.061	0.000	0.000	0.000	0.000
300	A	303	LYS	1	0.847	0.939	9.945	0.860	0.860	0.000	0.000	0.000	0.000
301	A	304	GLU	-1	-0.945	-0.970	12.421	-0.128	-0.128	0.000	0.000	0.000	0.000
302	A	305	THR	0	-0.065	-0.040	9.141	0.071	0.071	0.000	0.000	0.000	0.000
303	A	306	GLY	0	-0.022	-0.001	8.641	0.333	0.333	0.000	0.000	0.000	0.000
304	A	307	GLN	0	0.040	-0.003	5.204	-0.300	-0.300	0.000	0.000	0.000	0.000
305	A	308	TYR	0	-0.111	-0.069	6.545	-0.836	-0.836	0.000	0.000	0.000	0.000
306	A	309	ASP	-1	-0.841	-0.934	8.932	-1.703	-1.703	0.000	0.000	0.000	0.000
307	A	310	ASP	-1	-0.910	-0.936	3.412	-6.403	-5.690	0.017	-0.143	-0.587	-0.001
308	A	311	THR	0	-0.064	-0.070	4.678	-1.899	-1.999	-0.001	-0.015	0.117	0.000
309	A	312	LEU	0	-0.044	0.003	7.096	0.650	0.650	0.000	0.000	0.000	0.000
310	A	313	ILE	0	-0.029	-0.025	10.173	0.189	0.189	0.000	0.000	0.000	0.000
311	A	314	VAL	0	0.001	-0.002	12.749	0.107	0.107	0.000	0.000	0.000	0.000
312	A	315	VAL	0	0.029	0.011	15.996	0.054	0.054	0.000	0.000	0.000	0.000
313	A	316	THR	0	-0.014	-0.025	18.981	0.030	0.030	0.000	0.000	0.000	0.000
314	A	317	ALA	0	0.028	0.024	22.391	0.011	0.011	0.000	0.000	0.000	0.000
315	A	318	ASP	-1	-0.761	-0.870	25.583	-0.473	-0.473	0.000	0.000	0.000	0.000
316	A	319	HIS	1	0.774	0.889	27.036	0.395	0.395	0.000	0.000	0.000	0.000
317	A	320	GLY	0	0.058	0.034	30.295	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	321	GLU	-1	-0.764	-0.893	32.870	-0.253	-0.253	0.000	0.000	0.000	0.000
319	A	322	MET	0	-0.014	0.013	35.872	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	323	LEU	0	-0.014	-0.010	36.921	0.004	0.004	0.000	0.000	0.000	0.000
321	A	324	GLY	0	0.030	0.025	40.049	0.006	0.006	0.000	0.000	0.000	0.000
322	A	325	ASP	-1	-0.801	-0.894	40.576	-0.226	-0.226	0.000	0.000	0.000	0.000
323	A	326	ARG	1	0.771	0.837	43.627	0.191	0.191	0.000	0.000	0.000	0.000
324	A	327	HIS	0	-0.061	-0.025	46.502	0.003	0.003	0.000	0.000	0.000	0.000
325	A	328	SER	0	-0.041	-0.021	43.887	0.002	0.002	0.000	0.000	0.000	0.000
326	A	329	TRP	0	0.028	0.004	40.408	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	330	GLY	0	0.008	0.003	38.042	0.004	0.004	0.000	0.000	0.000	0.000
328	A	331	LYS	1	0.858	0.896	33.687	0.297	0.297	0.000	0.000	0.000	0.000
329	A	332	MET	0	-0.033	0.013	37.720	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	333	THR	0	0.045	-0.003	40.063	0.015	0.015	0.000	0.000	0.000	0.000
331	A	334	VAL	0	0.008	-0.001	40.189	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	335	TYR	0	0.040	0.031	40.828	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	336	ASP	-1	-0.735	-0.862	36.981	-0.318	-0.318	0.000	0.000	0.000	0.000
334	A	337	ALA	0	-0.008	0.019	35.688	-0.022	-0.022	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.019	0.012	35.228	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	339	TYR	0	-0.089	-0.072	32.944	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	340	HIS	0	-0.032	-0.018	31.367	-0.014	-0.014	0.000	0.000	0.000	0.000
338	A	341	THR	0	-0.007	-0.004	27.193	0.011	0.011	0.000	0.000	0.000	0.000
339	A	342	PRO	0	0.009	0.016	25.192	-0.016	-0.016	0.000	0.000	0.000	0.000
340	A	343	LEU	0	-0.009	-0.007	20.399	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	344	ILE	0	-0.027	-0.004	18.662	0.027	0.027	0.000	0.000	0.000	0.000
342	A	345	ILE	0	-0.006	-0.005	15.367	-0.069	-0.069	0.000	0.000	0.000	0.000
343	A	346	ARG	1	0.797	0.892	11.932	1.611	1.611	0.000	0.000	0.000	0.000
344	A	347	ALA	0	0.033	0.006	10.836	-0.223	-0.223	0.000	0.000	0.000	0.000
345	A	348	PRO	0	0.039	0.023	6.423	0.492	0.492	0.000	0.000	0.000	0.000
346	A	349	GLY	0	-0.029	-0.010	9.232	0.039	0.039	0.000	0.000	0.000	0.000
347	A	350	CYS	0	-0.078	-0.001	11.786	0.252	0.252	0.000	0.000	0.000	0.000
348	A	351	LYS	1	0.973	0.979	14.670	0.691	0.691	0.000	0.000	0.000	0.000
349	A	352	PRO	0	-0.014	-0.004	17.105	0.011	0.011	0.000	0.000	0.000	0.000
350	A	353	GLY	0	0.036	0.018	19.112	0.080	0.080	0.000	0.000	0.000	0.000
351	A	354	HIS	0	-0.052	-0.008	21.104	0.078	0.078	0.000	0.000	0.000	0.000
352	A	355	VAL	0	-0.013	-0.010	22.896	-0.038	-0.038	0.000	0.000	0.000	0.000
353	A	356	VAL	0	-0.028	-0.013	22.949	0.029	0.029	0.000	0.000	0.000	0.000
354	A	357	GLU	-1	-0.839	-0.947	26.062	-0.412	-0.412	0.000	0.000	0.000	0.000
355	A	358	ALA	0	-0.051	-0.013	27.566	0.028	0.028	0.000	0.000	0.000	0.000
356	A	359	PRO	0	-0.040	-0.018	28.806	-0.018	-0.018	0.000	0.000	0.000	0.000
357	A	360	THR	0	0.009	-0.002	24.753	-0.009	-0.009	0.000	0.000	0.000	0.000
358	A	361	GLU	-1	-0.718	-0.848	26.676	-0.396	-0.396	0.000	0.000	0.000	0.000
359	A	362	SER	0	0.041	0.015	25.292	-0.044	-0.044	0.000	0.000	0.000	0.000
360	A	363	ILE	0	-0.022	-0.002	24.254	-0.053	-0.053	0.000	0.000	0.000	0.000
361	A	364	ASP	-1	-0.669	-0.815	22.772	-0.625	-0.625	0.000	0.000	0.000	0.000
362	A	365	LEU	0	-0.012	0.014	19.755	-0.082	-0.082	0.000	0.000	0.000	0.000
363	A	366	MET	0	0.007	0.026	18.290	-0.110	-0.110	0.000	0.000	0.000	0.000
364	A	367	PRO	0	-0.016	-0.011	17.576	-0.103	-0.103	0.000	0.000	0.000	0.000
365	A	368	THR	0	0.018	-0.004	15.593	-0.047	-0.047	0.000	0.000	0.000	0.000
366	A	369	ILE	0	-0.017	-0.003	12.643	-0.179	-0.179	0.000	0.000	0.000	0.000
367	A	370	LEU	0	-0.005	-0.007	12.458	-0.234	-0.234	0.000	0.000	0.000	0.000
368	A	371	ASP	-1	-0.774	-0.830	13.061	-1.348	-1.348	0.000	0.000	0.000	0.000
369	A	372	TRP	0	-0.040	-0.034	6.318	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	373	VAL	0	-0.036	-0.019	8.182	-0.419	-0.419	0.000	0.000	0.000	0.000
371	A	374	GLY	0	-0.028	0.007	8.980	0.062	0.062	0.000	0.000	0.000	0.000
372	A	375	GLN	0	-0.066	-0.028	11.294	0.222	0.222	0.000	0.000	0.000	0.000
373	A	376	GLU	-1	-0.969	-0.992	13.921	-0.470	-0.470	0.000	0.000	0.000	0.000
374	A	377	ILE	0	0.002	-0.003	17.634	-0.023	-0.023	0.000	0.000	0.000	0.000
375	A	378	PRO	0	-0.004	-0.005	19.702	0.065	0.065	0.000	0.000	0.000	0.000
376	A	379	ASN	0	0.048	0.003	23.059	-0.040	-0.040	0.000	0.000	0.000	0.000
377	A	380	ALA	0	-0.011	-0.015	26.290	0.008	0.008	0.000	0.000	0.000	0.000
378	A	381	VAL	0	-0.051	-0.004	22.156	0.007	0.007	0.000	0.000	0.000	0.000
379	A	382	ASP	-1	-0.729	-0.843	25.480	-0.382	-0.382	0.000	0.000	0.000	0.000
380	A	383	GLY	0	-0.022	0.017	24.716	0.016	0.016	0.000	0.000	0.000	0.000
381	A	384	ARG	1	0.758	0.845	23.134	0.482	0.482	0.000	0.000	0.000	0.000
382	A	385	SER	0	-0.036	-0.063	17.207	-0.034	-0.034	0.000	0.000	0.000	0.000
383	A	386	LEU	0	0.009	-0.008	19.335	0.065	0.065	0.000	0.000	0.000	0.000
384	A	387	ARG	1	0.882	0.934	10.237	1.886	1.886	0.000	0.000	0.000	0.000
385	A	388	PRO	0	-0.015	-0.014	17.120	-0.016	-0.016	0.000	0.000	0.000	0.000
386	A	389	PHE	0	0.042	0.017	19.609	0.029	0.029	0.000	0.000	0.000	0.000
387	A	390	LEU	0	-0.038	-0.008	14.403	0.015	0.015	0.000	0.000	0.000	0.000
388	A	391	THR	0	-0.042	-0.041	15.474	-0.059	-0.059	0.000	0.000	0.000	0.000
389	A	392	GLY	0	-0.034	-0.025	17.965	0.080	0.080	0.000	0.000	0.000	0.000
390	A	393	GLU	-1	-0.910	-0.919	20.073	-0.593	-0.593	0.000	0.000	0.000	0.000
391	A	394	ALA	0	-0.013	-0.027	22.958	-0.022	-0.022	0.000	0.000	0.000	0.000
392	A	395	PRO	0	-0.014	0.009	23.622	0.034	0.034	0.000	0.000	0.000	0.000
393	A	396	SER	0	0.005	-0.012	26.091	0.016	0.016	0.000	0.000	0.000	0.000
394	A	397	ASP	-1	-0.884	-0.910	28.184	-0.418	-0.418	0.000	0.000	0.000	0.000
395	A	398	TRP	0	-0.049	-0.026	23.946	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	399	ARG	1	0.776	0.859	26.842	0.544	0.544	0.000	0.000	0.000	0.000
397	A	400	GLN	0	-0.026	-0.022	31.422	0.010	0.010	0.000	0.000	0.000	0.000
398	A	401	TYR	0	-0.089	-0.062	34.288	0.022	0.022	0.000	0.000	0.000	0.000
399	A	402	SER	0	-0.022	0.002	32.615	-0.012	-0.012	0.000	0.000	0.000	0.000
400	A	403	PHE	0	-0.032	-0.029	33.421	0.030	0.030	0.000	0.000	0.000	0.000
401	A	404	SER	0	-0.003	-0.010	33.758	-0.022	-0.022	0.000	0.000	0.000	0.000
402	A	405	GLU	-1	-0.759	-0.871	35.643	-0.273	-0.273	0.000	0.000	0.000	0.000
403	A	406	LEU	0	0.006	0.004	36.743	-0.012	-0.012	0.000	0.000	0.000	0.000
404	A	407	ASP	-1	-0.740	-0.849	39.180	-0.201	-0.201	0.000	0.000	0.000	0.000
405	A	408	ILE	0	0.002	-0.005	41.261	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	409	SER	0	-0.092	-0.060	43.874	0.013	0.013	0.000	0.000	0.000	0.000
407	A	410	GLU	-1	-0.874	-0.956	41.968	-0.209	-0.209	0.000	0.000	0.000	0.000
408	A	411	PRO	0	-0.099	-0.051	43.378	0.009	0.009	0.000	0.000	0.000	0.000
409	A	412	LEU	0	-0.041	-0.025	45.143	0.007	0.007	0.000	0.000	0.000	0.000
410	A	413	ASP	-1	-0.912	-0.942	46.957	-0.137	-0.137	0.000	0.000	0.000	0.000
411	A	414	PRO	0	-0.008	0.006	47.714	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	415	THR	0	0.037	0.018	45.348	0.005	0.005	0.000	0.000	0.000	0.000
413	A	416	LEU	0	0.033	0.008	48.392	0.006	0.006	0.000	0.000	0.000	0.000
414	A	417	TRP	0	0.014	0.003	44.245	0.005	0.005	0.000	0.000	0.000	0.000
415	A	418	GLN	0	-0.006	-0.002	48.282	0.000	0.000	0.000	0.000	0.000	0.000
416	A	419	GLN	0	-0.090	-0.046	51.460	0.008	0.008	0.000	0.000	0.000	0.000
417	A	420	GLU	-1	-0.840	-0.888	53.756	-0.132	-0.132	0.000	0.000	0.000	0.000
418	A	421	PHE	0	-0.024	-0.040	51.577	0.002	0.002	0.000	0.000	0.000	0.000
419	A	422	GLY	0	0.006	0.022	54.771	0.002	0.002	0.000	0.000	0.000	0.000
420	A	423	PHE	0	-0.028	0.005	47.792	0.003	0.003	0.000	0.000	0.000	0.000
421	A	424	GLY	0	0.053	0.015	51.120	0.000	0.000	0.000	0.000	0.000	0.000
422	A	425	PRO	0	0.057	0.001	46.217	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	426	SER	0	-0.049	-0.020	45.545	-0.008	-0.008	0.000	0.000	0.000	0.000
424	A	427	ALA	0	-0.037	-0.026	46.708	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	428	GLY	0	0.078	0.039	45.187	0.002	0.002	0.000	0.000	0.000	0.000
426	A	429	ALA	0	-0.056	0.002	42.137	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	430	VAL	0	0.013	0.011	41.943	0.010	0.010	0.000	0.000	0.000	0.000
428	A	431	ALA	0	-0.029	-0.017	40.234	-0.014	-0.014	0.000	0.000	0.000	0.000
429	A	432	ILE	0	0.019	0.012	38.350	0.012	0.012	0.000	0.000	0.000	0.000
430	A	433	LEU	0	-0.047	-0.015	38.417	-0.016	-0.016	0.000	0.000	0.000	0.000
431	A	434	ARG	1	0.807	0.895	35.214	0.342	0.342	0.000	0.000	0.000	0.000
432	A	435	ASP	-1	-0.787	-0.915	37.286	-0.263	-0.263	0.000	0.000	0.000	0.000
433	A	436	ALA	0	-0.044	-0.025	38.410	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	437	ARG	1	0.794	0.892	39.349	0.189	0.189	0.000	0.000	0.000	0.000
435	A	438	PHE	0	-0.019	-0.025	43.034	0.007	0.007	0.000	0.000	0.000	0.000
436	A	439	THR	0	0.046	0.035	40.925	-0.015	-0.015	0.000	0.000	0.000	0.000
437	A	440	LEU	0	-0.036	0.005	42.732	0.012	0.012	0.000	0.000	0.000	0.000
438	A	441	VAL	0	0.004	-0.002	42.950	-0.013	-0.013	0.000	0.000	0.000	0.000
439	A	442	GLU	-1	-0.813	-0.901	44.478	-0.175	-0.175	0.000	0.000	0.000	0.000
440	A	443	PHE	0	0.006	-0.010	45.078	-0.011	-0.011	0.000	0.000	0.000	0.000
441	A	444	ALA	0	-0.031	-0.006	45.853	0.004	0.004	0.000	0.000	0.000	0.000
442	A	445	ALA	0	-0.002	0.000	47.787	0.008	0.008	0.000	0.000	0.000	0.000
443	A	446	ASP	-1	-0.944	-0.965	50.728	-0.137	-0.137	0.000	0.000	0.000	0.000
444	A	447	LEU	0	-0.044	-0.014	50.147	0.004	0.004	0.000	0.000	0.000	0.000
445	A	448	PRO	0	0.001	0.000	51.824	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	449	PRO	0	0.038	0.024	49.333	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	450	MET	0	-0.067	-0.015	46.904	0.004	0.004	0.000	0.000	0.000	0.000
448	A	451	LEU	0	-0.033	-0.028	46.891	-0.007	-0.007	0.000	0.000	0.000	0.000
449	A	452	PHE	0	0.024	0.030	44.755	0.005	0.005	0.000	0.000	0.000	0.000
450	A	453	ASP	-1	-0.746	-0.865	45.695	-0.193	-0.193	0.000	0.000	0.000	0.000
451	A	454	HIS	0	0.015	-0.012	41.566	0.010	0.010	0.000	0.000	0.000	0.000
452	A	455	GLN	0	-0.068	-0.028	44.864	-0.006	-0.006	0.000	0.000	0.000	0.000
453	A	456	GLY	0	-0.041	-0.011	47.139	0.009	0.009	0.000	0.000	0.000	0.000
454	A	457	GLU	-1	-0.846	-0.923	49.072	-0.154	-0.154	0.000	0.000	0.000	0.000
455	A	458	GLY	0	0.035	0.025	45.880	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	459	GLU	-1	-0.865	-0.955	41.443	-0.244	-0.244	0.000	0.000	0.000	0.000
457	A	460	PHE	0	-0.058	-0.018	44.965	0.002	0.002	0.000	0.000	0.000	0.000
458	A	461	ARG	1	0.912	0.946	48.984	0.157	0.157	0.000	0.000	0.000	0.000
459	A	462	ASN	0	-0.003	0.003	50.265	-0.010	-0.010	0.000	0.000	0.000	0.000
460	A	463	VAL	0	-0.063	-0.047	50.680	0.008	0.008	0.000	0.000	0.000	0.000
461	A	464	ALA	0	-0.004	-0.008	51.280	0.003	0.003	0.000	0.000	0.000	0.000
462	A	465	GLY	0	-0.001	0.004	53.049	0.003	0.003	0.000	0.000	0.000	0.000
463	A	466	ASP	-1	-0.869	-0.931	55.689	-0.131	-0.131	0.000	0.000	0.000	0.000
464	A	467	PRO	0	-0.002	-0.018	56.657	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	468	ALA	0	-0.033	-0.008	57.138	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	469	HIS	1	0.807	0.898	51.368	0.159	0.159	0.000	0.000	0.000	0.000
467	A	470	ALA	0	0.062	0.040	52.782	-0.006	-0.006	0.000	0.000	0.000	0.000
468	A	471	ALA	0	0.000	-0.010	53.380	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	472	ASP	-1	-0.801	-0.877	48.955	-0.179	-0.179	0.000	0.000	0.000	0.000
470	A	473	LEU	0	0.046	0.027	48.433	-0.009	-0.009	0.000	0.000	0.000	0.000
471	A	474	ALA	0	0.002	0.002	48.929	-0.005	-0.005	0.000	0.000	0.000	0.000
472	A	475	ARG	1	0.816	0.897	44.563	0.196	0.196	0.000	0.000	0.000	0.000
473	A	476	LEU	0	0.002	-0.004	43.310	-0.008	-0.008	0.000	0.000	0.000	0.000
474	A	477	SER	0	0.054	0.013	43.970	-0.010	-0.010	0.000	0.000	0.000	0.000
475	A	478	ARG	1	0.900	0.959	45.315	0.162	0.162	0.000	0.000	0.000	0.000
476	A	479	GLN	0	-0.055	-0.025	38.933	0.007	0.007	0.000	0.000	0.000	0.000
477	A	480	MET	0	0.030	0.019	40.651	-0.011	-0.011	0.000	0.000	0.000	0.000
478	A	481	LEU	0	-0.016	-0.001	41.029	-0.006	-0.006	0.000	0.000	0.000	0.000
479	A	482	ARG	1	0.929	0.932	40.571	0.197	0.197	0.000	0.000	0.000	0.000
480	A	483	HIS	0	0.042	0.066	33.249	0.007	0.007	0.000	0.000	0.000	0.000
481	A	484	ARG	1	0.876	0.913	36.795	0.241	0.241	0.000	0.000	0.000	0.000
482	A	485	MET	0	-0.064	-0.031	38.279	0.001	0.001	0.000	0.000	0.000	0.000
483	A	486	ARG	1	0.916	0.949	35.415	0.266	0.266	0.000	0.000	0.000	0.000
484	A	487	ASN	0	-0.040	-0.008	32.190	-0.030	-0.030	0.000	0.000	0.000	0.000
485	A	488	MET	0	0.030	0.040	34.459	0.004	0.004	0.000	0.000	0.000	0.000
486	A	489	ASP	-1	-0.805	-0.880	32.753	-0.309	-0.309	0.000	0.000	0.000	0.000
487	A	490	HIS	0	-0.058	-0.040	30.069	0.017	0.017	0.000	0.000	0.000	0.000
488	A	491	THR	0	-0.087	-0.060	29.343	-0.014	-0.014	0.000	0.000	0.000	0.000
489	A	492	LEU	0	-0.018	-0.030	30.104	0.002	0.002	0.000	0.000	0.000	0.000
490	A	493	SER	0	0.000	0.011	32.804	0.010	0.010	0.000	0.000	0.000	0.000
491	A	494	LEU	0	0.032	0.032	29.612	0.009	0.009	0.000	0.000	0.000	0.000
492	A	495	CYS	0	-0.080	-0.023	31.681	0.005	0.005	0.000	0.000	0.000	0.000
493	A	496	SER	0	0.012	-0.005	32.876	0.010	0.010	0.000	0.000	0.000	0.000
494	A	497	ILE	0	-0.012	-0.003	35.571	0.002	0.002	0.000	0.000	0.000	0.000
495	A	498	THR	0	-0.019	-0.025	36.604	0.006	0.006	0.000	0.000	0.000	0.000
496	A	499	HIS	0	-0.009	-0.021	39.127	0.000	0.000	0.000	0.000	0.000	0.000
497	A	500	GLU	-1	-0.863	-0.910	36.154	-0.086	-0.086	0.000	0.000	0.000	0.000
498	A	501	GLY	0	-0.009	-0.002	35.657	0.002	0.002	0.000	0.000	0.000	0.000
499	A	502	ALA	0	-0.026	-0.002	33.125	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	503	ARG	1	0.851	0.919	31.389	0.124	0.124	0.000	0.000	0.000	0.000
501	A	504	THR	0	0.047	0.013	26.714	0.003	0.003	0.000	0.000	0.000	0.000
502	A	505	GLN	0	0.008	0.022	29.172	-0.010	-0.010	0.000	0.000	0.000	0.000
503	A	506	ARG	1	0.913	0.944	20.315	0.524	0.524	0.000	0.000	0.000	0.000
504	A	507	ARG	1	0.849	0.924	26.304	0.416	0.416	0.000	0.000	0.000	0.000
505	A	508	TYR	0	-0.063	-0.039	23.968	0.023	0.023	0.000	0.000	0.000	0.000
506	A	509	ASP	-1	-0.834	-0.896	23.948	-0.513	-0.513	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)