FMO DATABASE

FMODB ID: QVJ1Y

Calculation Name: 2YWB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YWB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SI28

Base Structure: X-ray

Registration Date: 2023-09-23

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	474
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8725413.506816
FMO2-HF: Nuclear repulsion	8543341.229112
FMO2-HF: Total energy	-182072.277703
FMO2-MP2: Total energy	-182615.883606

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:1:MET)

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

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.
-29.096	-18.27	22.289	-10.415	-22.699	-0.039

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : 0.015

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	3	LEU	0	0.000	-0.006	2.328	-1.717	0.605	4.342	-1.852	-4.812	-0.008
4	A	4	VAL	0	-0.013	-0.018	3.202	1.712	0.877	0.156	0.986	-0.307	-0.001
5	A	5	LEU	0	-0.008	-0.012	6.323	0.106	0.106	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.792	-0.896	8.632	-0.372	-0.372	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.004	0.004	11.182	0.032	0.032	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.044	0.014	14.480	0.065	0.065	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.060	-0.012	15.037	0.078	0.078	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.075	0.043	15.899	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.025	-0.031	16.125	0.039	0.039	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.027	-0.006	10.252	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	13	ARG	1	1.033	1.014	10.915	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.023	-0.003	11.855	0.054	0.054	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.010	0.002	9.669	0.030	0.030	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.019	0.011	7.772	-0.057	-0.057	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.788	0.905	8.948	0.063	0.063	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.830	0.893	11.723	0.212	0.212	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.031	0.013	6.497	0.034	0.034	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.805	0.922	6.745	-1.235	-1.235	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.832	-0.911	8.633	0.112	0.112	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.053	-0.019	9.271	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.894	0.946	7.872	-0.537	-0.537	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.030	0.018	3.794	0.229	0.410	0.000	-0.034	-0.146	0.000
25	A	25	PHE	0	0.014	0.008	2.666	-3.182	-1.141	2.055	-1.181	-2.915	-0.004
26	A	26	SER	0	-0.032	-0.024	2.474	-4.832	-2.033	2.213	-2.696	-2.317	-0.027
27	A	27	LEU	0	0.013	0.003	2.181	-0.628	0.040	3.052	-0.944	-2.777	-0.006
28	A	28	ILE	0	-0.004	0.001	3.445	-1.492	-1.268	0.003	-0.032	-0.195	-0.001
29	A	29	LEU	0	0.000	0.001	5.325	0.173	0.173	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.046	0.034	7.534	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.041	0.005	10.649	-0.118	-0.118	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.963	-0.975	12.358	-0.572	-0.572	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.035	-0.009	9.671	0.056	0.056	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.007	-0.002	11.627	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.010	-0.014	10.898	-0.115	-0.115	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.792	-0.883	10.223	-0.745	-0.745	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.865	-0.919	8.397	-0.619	-0.619	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.003	-0.002	6.025	-0.181	-0.181	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.026	-0.015	5.442	-0.673	-0.673	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.799	0.902	7.197	0.453	0.453	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.014	0.001	2.834	-0.145	0.861	0.274	-0.214	-1.067	-0.001
42	A	42	ARG	1	0.908	0.961	2.771	-1.877	-0.362	0.439	-0.759	-1.195	-0.009
43	A	43	PRO	0	-0.014	0.005	1.994	-2.555	-1.057	3.733	-2.409	-2.822	0.000
44	A	44	GLN	0	0.003	-0.002	2.925	2.252	2.290	0.044	1.254	-1.335	-0.003
45	A	45	ALA	0	0.014	0.004	4.991	0.974	1.206	-0.001	-0.025	-0.205	0.000
46	A	46	LEU	0	0.010	0.011	4.824	-1.058	-1.062	-0.001	-0.018	0.022	0.000
47	A	47	ILE	0	-0.013	-0.007	6.991	0.384	0.384	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.009	0.011	9.164	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.008	-0.009	11.557	0.109	0.109	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.032	0.009	13.140	0.028	0.028	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.035	-0.001	16.037	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.068	-0.022	18.622	0.018	0.018	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.882	0.944	21.432	0.263	0.263	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.017	-0.029	22.425	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.057	0.021	21.408	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.076	-0.053	23.670	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.935	-0.964	24.967	-0.217	-0.217	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.024	0.000	25.068	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.937	-0.945	24.409	-0.223	-0.223	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.001	0.006	21.507	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.011	0.016	16.208	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.805	0.881	18.035	0.395	0.395	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.046	0.030	13.845	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.718	-0.837	13.528	-0.551	-0.551	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.064	0.030	15.152	-0.060	-0.060	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.708	0.785	15.632	0.566	0.566	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.003	0.004	9.360	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.044	-0.021	12.875	-0.117	-0.117	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.065	-0.026	15.150	0.073	0.073	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.084	0.034	11.487	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.113	-0.049	12.531	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.025	-0.002	7.453	0.033	0.033	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.041	-0.004	9.272	0.123	0.123	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.011	-0.003	9.926	-0.250	-0.250	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.011	0.009	11.296	0.179	0.179	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.001	0.011	12.435	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.006	-0.012	13.398	0.089	0.089	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.042	-0.032	16.552	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.019	0.020	16.793	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.060	0.023	15.504	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.066	-0.013	16.367	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.066	-0.055	18.734	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.013	0.019	16.164	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.039	-0.014	14.877	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.015	0.008	18.939	0.024	0.024	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.008	0.003	22.485	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.884	-0.933	19.060	-0.487	-0.487	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.009	0.001	18.369	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.007	-0.002	22.626	0.016	0.016	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.003	0.009	25.298	0.020	0.020	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.864	0.932	26.644	0.218	0.218	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.011	-0.007	24.244	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.853	-0.893	27.643	-0.187	-0.187	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.893	0.925	28.264	0.205	0.205	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.013	-0.007	29.902	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.009	0.022	31.800	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.840	0.894	30.796	0.144	0.144	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.012	-0.005	26.327	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.829	-0.882	27.339	-0.131	-0.131	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.019	-0.029	21.998	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.057	0.032	26.768	0.017	0.017	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.825	0.917	28.073	0.092	0.092	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.027	0.026	29.031	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.008	0.012	29.338	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.060	-0.022	24.661	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.003	-0.007	29.393	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.756	0.851	29.274	0.216	0.216	0.000	0.000	0.000	0.000
108	A	108	HIS	1	0.873	0.937	25.145	0.165	0.165	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.830	-0.896	26.194	-0.180	-0.180	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.013	-0.004	23.302	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.012	-0.020	18.815	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.014	0.022	16.477	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.008	-0.007	18.917	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.789	0.872	16.968	0.252	0.252	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.027	0.018	20.896	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.079	-0.022	20.465	0.018	0.018	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.858	-0.921	24.511	-0.129	-0.129	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.042	-0.026	28.284	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.920	-0.965	29.979	-0.123	-0.123	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.035	0.014	24.531	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.054	0.030	27.407	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.012	-0.019	23.737	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	TRP	0	-0.012	-0.016	22.291	0.020	0.020	0.000	0.000	0.000	0.000
124	A	124	MET	0	0.016	0.002	23.354	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.019	0.008	22.540	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.046	-0.024	24.667	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.066	-0.036	24.559	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.696	-0.820	25.369	-0.269	-0.269	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.023	0.004	26.867	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.012	0.025	23.478	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.052	-0.053	26.858	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.040	-0.033	28.695	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.029	0.032	25.541	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.039	0.018	22.020	0.022	0.022	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.029	0.023	25.317	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.029	-0.017	26.373	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.018	-0.019	18.014	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.891	0.960	23.311	0.332	0.332	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.025	0.018	25.128	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.041	-0.021	22.335	0.018	0.018	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.025	0.002	25.284	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.871	-0.900	27.080	-0.202	-0.202	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.022	-0.014	28.744	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.894	-0.961	31.396	-0.125	-0.125	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.930	-0.954	33.409	-0.131	-0.131	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.049	-0.018	27.788	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.065	0.026	30.582	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.011	-0.014	25.965	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.008	0.017	25.967	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.017	-0.012	22.030	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.019	0.004	20.799	0.033	0.033	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.024	0.002	20.336	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.009	0.000	19.303	0.036	0.036	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.025	-0.032	21.464	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.796	-0.877	18.871	-0.522	-0.522	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.010	0.007	18.554	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.864	0.944	13.749	0.696	0.696	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.006	0.006	14.196	-0.148	-0.148	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.012	-0.028	15.134	0.153	0.153	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.009	0.018	16.065	-0.088	-0.088	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.015	-0.017	17.472	0.052	0.052	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.007	-0.004	19.803	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.053	-0.007	20.505	0.026	0.026	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.839	0.902	17.671	0.311	0.311	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.003	0.017	16.245	0.057	0.057	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.716	-0.852	14.942	-0.405	-0.405	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.019	-0.009	16.866	0.056	0.056	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.081	0.031	20.082	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.037	-0.018	22.978	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.022	-0.001	21.554	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.025	0.020	21.802	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.874	0.923	21.772	0.129	0.129	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.019	0.004	19.187	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	174	MET	0	0.029	0.010	13.525	-0.075	-0.075	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.012	0.007	15.332	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.040	-0.008	16.634	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.009	-0.020	12.263	-0.061	-0.061	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.790	-0.881	11.873	-0.350	-0.350	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.017	-0.010	12.451	-0.049	-0.049	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.013	-0.006	9.643	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.025	0.012	6.434	-0.194	-0.194	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.831	-0.883	9.181	-0.295	-0.295	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.065	-0.030	11.699	0.014	0.014	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.057	-0.016	8.657	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.000	-0.004	8.811	-0.170	-0.170	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.067	-0.039	3.450	-0.265	-0.047	0.006	-0.061	-0.163	0.000
187	A	187	LYS	1	0.854	0.935	2.151	-19.085	-20.249	5.975	-2.423	-2.387	0.021
188	A	188	ARG	1	0.765	0.847	4.568	0.359	0.446	-0.001	-0.007	-0.078	0.000
189	A	189	ASP	-1	-0.859	-0.935	5.074	3.098	3.098	0.000	0.000	0.000	0.000
190	A	190	TRP	0	-0.079	-0.054	5.410	0.595	0.595	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.028	-0.045	7.235	-0.386	-0.386	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.071	0.027	10.890	0.113	0.113	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.830	-0.904	13.921	0.764	0.764	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.018	-0.002	9.286	-0.183	-0.183	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.017	0.004	10.370	0.035	0.035	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.005	-0.001	12.671	-0.065	-0.065	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.964	-0.985	15.830	0.700	0.700	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.821	-0.884	9.504	2.027	2.027	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.013	-0.010	13.747	-0.102	-0.102	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.062	-0.029	16.004	-0.105	-0.105	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.791	0.895	12.258	-1.250	-1.250	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.888	-0.945	12.713	1.074	1.074	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.035	-0.021	17.389	-0.082	-0.082	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.845	0.912	20.466	-0.497	-0.497	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.960	-0.978	18.326	0.546	0.546	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.770	0.875	19.094	-0.440	-0.440	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.001	0.001	21.811	-0.036	-0.036	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.060	0.037	24.738	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.803	0.886	26.656	-0.232	-0.232	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.830	-0.900	28.772	0.208	0.208	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.852	0.924	29.866	-0.167	-0.167	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.020	-0.026	25.724	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.026	0.007	28.820	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.018	-0.006	26.133	0.015	0.015	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.015	0.022	28.383	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.009	-0.018	28.375	0.017	0.017	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.008	-0.007	29.088	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.074	0.033	30.414	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.039	-0.001	27.664	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.060	0.018	23.048	0.012	0.012	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.796	-0.876	21.115	0.357	0.357	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.045	0.018	23.038	0.016	0.016	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.018	-0.020	25.540	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.009	-0.019	20.873	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.014	0.002	21.051	0.025	0.025	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.005	-0.003	23.330	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.017	0.001	25.391	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.008	0.014	19.152	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.015	0.002	23.318	0.008	0.008	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.031	0.010	25.278	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.921	0.978	24.199	-0.383	-0.383	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.047	-0.031	22.832	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.014	0.006	24.654	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.022	0.003	24.674	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.813	-0.885	27.808	0.190	0.190	0.000	0.000	0.000	0.000
236	A	236	HIS	0	0.011	-0.003	28.960	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.026	-0.005	31.070	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.021	0.011	30.766	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.016	-0.019	32.058	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.024	0.007	33.161	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.001	-0.006	35.118	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.794	-0.898	37.110	0.091	0.091	0.000	0.000	0.000	0.000
243	A	243	HIS	0	-0.018	-0.020	35.576	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.003	0.001	40.361	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.049	-0.019	38.983	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.016	-0.012	36.256	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.861	0.934	34.551	-0.089	-0.089	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.015	-0.002	39.866	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.025	0.014	41.348	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.818	-0.901	35.017	0.117	0.117	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.822	0.892	37.482	-0.090	-0.090	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.871	-0.925	38.541	0.098	0.098	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.822	-0.876	36.348	0.126	0.126	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.014	-0.009	32.814	0.010	0.010	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.825	-0.905	34.841	0.128	0.128	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.011	-0.001	37.081	0.005	0.005	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.007	-0.006	33.363	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.011	-0.005	29.919	0.011	0.011	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.848	0.910	33.133	-0.132	-0.132	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.039	-0.003	35.659	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.045	-0.024	29.464	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.019	0.001	31.483	0.016	0.016	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.011	0.001	29.621	0.009	0.009	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.070	-0.031	32.265	-0.022	-0.022	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.009	0.003	33.445	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.024	-0.011	35.782	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.004	0.004	37.212	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.004	-0.011	38.506	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.838	-0.908	40.848	0.081	0.081	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.009	-0.010	41.374	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.865	0.915	43.469	-0.086	-0.086	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.833	-0.916	44.943	0.050	0.050	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.852	0.933	42.437	-0.079	-0.079	0.000	0.000	0.000	0.000
274	A	274	PHE	0	0.041	0.008	37.771	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.025	0.026	43.414	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.832	0.900	46.188	-0.054	-0.054	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.030	-0.014	43.780	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.001	0.003	41.047	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.854	0.921	45.135	-0.035	-0.035	0.000	0.000	0.000	0.000
280	A	280	GLY	0	-0.051	-0.036	48.618	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.001	0.027	42.949	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.914	-0.978	45.231	0.024	0.024	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.837	-0.921	40.409	0.016	0.016	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.039	0.017	37.497	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.893	-0.936	34.964	0.022	0.022	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.908	-0.963	37.266	0.035	0.035	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.787	0.892	39.051	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.854	0.894	31.341	-0.041	-0.041	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.876	0.944	34.127	-0.021	-0.021	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.020	0.000	36.626	0.007	0.007	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.018	-0.001	35.152	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.008	0.001	34.128	0.007	0.007	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.859	0.909	34.771	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.800	-0.900	37.293	0.068	0.068	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.012	0.000	31.916	0.004	0.004	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.045	0.018	32.562	0.007	0.007	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.017	0.018	35.207	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.020	-0.013	38.672	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.016	0.005	30.563	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.024	-0.024	36.170	0.006	0.006	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.099	-0.044	37.026	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.007	0.002	36.609	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.006	-0.001	34.808	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.847	0.905	36.475	-0.090	-0.090	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.905	-0.937	39.623	0.097	0.097	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.836	0.896	38.386	-0.116	-0.116	0.000	0.000	0.000	0.000
307	A	307	GLY	0	0.015	0.052	36.668	0.008	0.008	0.000	0.000	0.000	0.000
308	A	308	PRO	0	-0.032	-0.027	35.676	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	309	PHE	0	0.016	-0.013	31.464	0.006	0.006	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.854	0.933	25.317	-0.259	-0.259	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.021	-0.005	23.565	0.003	0.003	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.013	0.025	25.993	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.012	-0.014	23.273	0.018	0.018	0.000	0.000	0.000	0.000
314	A	314	GLN	0	-0.037	-0.030	21.962	-0.049	-0.049	0.000	0.000	0.000	0.000
315	A	315	GLY	0	-0.010	-0.012	20.542	0.040	0.040	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.058	-0.043	16.868	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.026	-0.008	15.911	0.068	0.068	0.000	0.000	0.000	0.000
318	A	318	TYR	0	0.043	0.009	6.860	-0.035	-0.035	0.000	0.000	0.000	0.000
319	A	319	PRO	0	-0.073	-0.067	12.715	-0.079	-0.079	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.828	-0.907	14.654	0.175	0.175	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.065	-0.025	11.596	-0.022	-0.022	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.087	-0.036	9.137	-0.062	-0.062	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-1.008	-0.981	13.096	-0.080	-0.080	0.000	0.000	0.000	0.000
324	A	341	GLY	0	-0.012	-0.020	29.690	0.004	0.004	0.000	0.000	0.000	0.000
325	A	342	LEU	0	-0.035	-0.014	30.588	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	343	PRO	0	-0.034	-0.028	33.025	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	344	GLU	-1	-0.901	-0.943	35.194	0.065	0.065	0.000	0.000	0.000	0.000
328	A	345	ASP	-1	-0.857	-0.917	36.438	0.096	0.096	0.000	0.000	0.000	0.000
329	A	346	LEU	0	-0.095	-0.032	34.040	0.006	0.006	0.000	0.000	0.000	0.000
330	A	347	GLU	-1	-0.885	-0.938	31.592	0.109	0.109	0.000	0.000	0.000	0.000
331	A	348	PHE	0	-0.057	-0.037	28.390	0.005	0.005	0.000	0.000	0.000	0.000
332	A	349	GLU	-1	-0.749	-0.849	23.322	0.282	0.282	0.000	0.000	0.000	0.000
333	A	350	LEU	0	0.015	-0.004	21.381	0.017	0.017	0.000	0.000	0.000	0.000
334	A	351	LEU	0	0.003	0.009	19.659	0.033	0.033	0.000	0.000	0.000	0.000
335	A	352	GLU	-1	-0.778	-0.865	17.247	0.349	0.349	0.000	0.000	0.000	0.000
336	A	353	PRO	0	0.031	-0.002	16.230	0.064	0.064	0.000	0.000	0.000	0.000
337	A	354	PHE	0	0.020	0.003	15.038	0.105	0.105	0.000	0.000	0.000	0.000
338	A	355	ARG	1	0.907	0.965	12.521	-0.502	-0.502	0.000	0.000	0.000	0.000
339	A	356	LEU	0	0.036	0.021	7.984	-0.042	-0.042	0.000	0.000	0.000	0.000
340	A	357	LEU	0	-0.019	0.010	9.933	0.166	0.166	0.000	0.000	0.000	0.000
341	A	358	PHE	0	0.068	0.032	9.766	-0.160	-0.160	0.000	0.000	0.000	0.000
342	A	359	LYS	1	0.889	0.926	14.472	-0.234	-0.234	0.000	0.000	0.000	0.000
343	A	360	ASP	-1	-0.846	-0.912	15.935	0.283	0.283	0.000	0.000	0.000	0.000
344	A	361	GLU	-1	-0.820	-0.894	11.446	0.902	0.902	0.000	0.000	0.000	0.000
345	A	362	VAL	0	0.012	0.003	15.412	0.023	0.023	0.000	0.000	0.000	0.000
346	A	363	ARG	1	0.799	0.888	18.004	-0.231	-0.231	0.000	0.000	0.000	0.000
347	A	364	GLU	-1	-0.865	-0.934	16.482	0.364	0.364	0.000	0.000	0.000	0.000
348	A	365	LEU	0	0.014	0.011	15.582	-0.011	-0.011	0.000	0.000	0.000	0.000
349	A	366	ALA	0	-0.014	-0.015	19.090	-0.027	-0.027	0.000	0.000	0.000	0.000
350	A	367	LEU	0	-0.029	-0.008	21.628	-0.032	-0.032	0.000	0.000	0.000	0.000
351	A	368	LEU	0	-0.006	-0.001	17.804	-0.020	-0.020	0.000	0.000	0.000	0.000
352	A	369	LEU	0	-0.100	-0.050	21.457	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	370	GLY	0	-0.001	0.012	24.162	-0.021	-0.021	0.000	0.000	0.000	0.000
354	A	371	LEU	0	-0.026	-0.012	26.216	-0.024	-0.024	0.000	0.000	0.000	0.000
355	A	372	PRO	0	0.024	0.016	27.829	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	373	ASP	-1	-0.745	-0.890	27.632	0.199	0.199	0.000	0.000	0.000	0.000
357	A	374	THR	0	-0.044	-0.016	29.876	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	375	LEU	0	0.003	-0.013	30.111	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	376	ARG	1	0.826	0.931	22.621	-0.248	-0.248	0.000	0.000	0.000	0.000
360	A	377	LEU	0	-0.011	0.001	25.381	0.012	0.012	0.000	0.000	0.000	0.000
361	A	378	ARG	1	0.724	0.844	27.804	-0.149	-0.149	0.000	0.000	0.000	0.000
362	A	379	HIS	1	0.863	0.925	28.097	-0.077	-0.077	0.000	0.000	0.000	0.000
363	A	380	PRO	0	-0.001	0.007	26.457	0.007	0.007	0.000	0.000	0.000	0.000
364	A	381	PHE	0	0.035	0.025	28.545	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	382	PRO	0	-0.004	0.006	30.103	0.011	0.011	0.000	0.000	0.000	0.000
366	A	383	GLY	0	0.084	0.047	30.483	0.002	0.002	0.000	0.000	0.000	0.000
367	A	384	PRO	0	-0.026	-0.021	31.908	0.000	0.000	0.000	0.000	0.000	0.000
368	A	385	GLY	0	0.014	0.008	34.385	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	386	LEU	0	0.011	-0.027	36.081	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	387	ALA	0	0.035	0.038	38.940	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	388	VAL	0	-0.066	-0.029	34.692	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	389	ARG	1	0.776	0.852	33.421	-0.067	-0.067	0.000	0.000	0.000	0.000
373	A	390	VAL	0	0.025	0.021	39.753	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	391	LEU	0	0.000	-0.002	41.051	0.000	0.000	0.000	0.000	0.000	0.000
375	A	392	GLY	0	0.023	0.008	44.191	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	393	GLU	-1	-0.807	-0.888	45.234	0.033	0.033	0.000	0.000	0.000	0.000
377	A	394	VAL	0	-0.003	0.006	42.654	0.000	0.000	0.000	0.000	0.000	0.000
378	A	395	THR	0	0.020	0.008	46.079	0.001	0.001	0.000	0.000	0.000	0.000
379	A	396	GLU	-1	-0.750	-0.883	47.853	0.057	0.057	0.000	0.000	0.000	0.000
380	A	397	GLU	-1	-0.896	-0.930	49.567	0.032	0.032	0.000	0.000	0.000	0.000
381	A	398	ARG	1	0.915	0.954	47.572	-0.029	-0.029	0.000	0.000	0.000	0.000
382	A	399	LEU	0	0.003	0.006	43.190	0.001	0.001	0.000	0.000	0.000	0.000
383	A	400	GLU	-1	-0.872	-0.914	46.076	0.049	0.049	0.000	0.000	0.000	0.000
384	A	401	ILE	0	0.030	0.025	48.626	0.001	0.001	0.000	0.000	0.000	0.000
385	A	402	LEU	0	-0.030	-0.019	41.562	0.000	0.000	0.000	0.000	0.000	0.000
386	A	403	ARG	1	0.832	0.904	43.078	-0.059	-0.059	0.000	0.000	0.000	0.000
387	A	404	ARG	1	0.774	0.852	44.552	-0.039	-0.039	0.000	0.000	0.000	0.000
388	A	405	ALA	0	-0.001	-0.003	45.807	0.000	0.000	0.000	0.000	0.000	0.000
389	A	406	ASP	-1	-0.854	-0.934	39.535	0.066	0.066	0.000	0.000	0.000	0.000
390	A	407	ASP	-1	-0.912	-0.951	41.599	0.069	0.069	0.000	0.000	0.000	0.000
391	A	408	ILE	0	0.005	0.001	42.968	0.001	0.001	0.000	0.000	0.000	0.000
392	A	409	PHE	0	-0.005	-0.006	38.420	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	410	THR	0	-0.018	-0.022	37.302	0.002	0.002	0.000	0.000	0.000	0.000
394	A	411	SER	0	-0.013	-0.019	39.160	0.005	0.005	0.000	0.000	0.000	0.000
395	A	412	LEU	0	-0.023	0.015	41.526	0.001	0.001	0.000	0.000	0.000	0.000
396	A	413	LEU	0	-0.007	-0.007	36.618	0.000	0.000	0.000	0.000	0.000	0.000
397	A	414	ARG	1	0.900	0.945	33.626	-0.101	-0.101	0.000	0.000	0.000	0.000
398	A	415	GLU	-1	-0.866	-0.905	38.185	0.051	0.051	0.000	0.000	0.000	0.000
399	A	416	TRP	0	-0.022	-0.010	40.490	0.000	0.000	0.000	0.000	0.000	0.000
400	A	417	GLY	0	-0.005	0.008	36.339	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	418	LEU	0	-0.023	-0.025	34.992	0.000	0.000	0.000	0.000	0.000	0.000
402	A	419	TYR	0	-0.017	0.008	31.586	0.002	0.002	0.000	0.000	0.000	0.000
403	A	420	GLU	-1	-0.918	-0.985	29.697	0.113	0.113	0.000	0.000	0.000	0.000
404	A	421	LYS	1	0.857	0.937	29.472	-0.055	-0.055	0.000	0.000	0.000	0.000
405	A	422	VAL	0	0.001	0.014	31.219	-0.011	-0.011	0.000	0.000	0.000	0.000
406	A	423	ALA	0	-0.011	-0.003	27.011	0.012	0.012	0.000	0.000	0.000	0.000
407	A	424	GLN	0	-0.044	-0.047	28.740	0.015	0.015	0.000	0.000	0.000	0.000
408	A	425	ALA	0	-0.021	-0.002	31.251	-0.009	-0.009	0.000	0.000	0.000	0.000
409	A	426	LEU	0	-0.077	-0.029	33.685	0.008	0.008	0.000	0.000	0.000	0.000
410	A	427	ALA	0	0.050	0.022	37.099	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	428	VAL	0	-0.006	-0.002	39.212	0.003	0.003	0.000	0.000	0.000	0.000
412	A	429	LEU	0	-0.019	0.003	41.819	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	430	THR	0	0.031	0.006	45.326	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	431	PRO	0	0.005	0.005	47.266	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	432	VAL	0	-0.047	-0.012	50.643	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	445	GLY	0	0.031	0.027	55.636	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	446	TYR	0	-0.053	-0.069	50.002	0.000	0.000	0.000	0.000	0.000	0.000
418	A	447	VAL	0	-0.024	-0.003	47.971	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	448	LEU	0	0.012	0.001	44.687	0.001	0.001	0.000	0.000	0.000	0.000
420	A	449	ALA	0	-0.014	0.000	42.446	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	450	LEU	0	-0.013	-0.004	41.182	0.004	0.004	0.000	0.000	0.000	0.000
422	A	451	ARG	1	0.838	0.890	34.381	-0.014	-0.014	0.000	0.000	0.000	0.000
423	A	452	ALA	0	0.029	0.013	34.822	0.007	0.007	0.000	0.000	0.000	0.000
424	A	453	VAL	0	-0.019	0.008	30.030	-0.007	-0.007	0.000	0.000	0.000	0.000
425	A	454	THR	0	0.024	0.009	29.590	0.013	0.013	0.000	0.000	0.000	0.000
426	A	455	THR	0	-0.043	-0.050	24.398	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	456	GLU	-1	-0.878	-0.939	24.160	-0.018	-0.018	0.000	0.000	0.000	0.000
428	A	457	ASP	-1	-0.779	-0.864	20.756	-0.089	-0.089	0.000	0.000	0.000	0.000
429	A	458	PHE	0	-0.012	-0.006	18.643	0.003	0.003	0.000	0.000	0.000	0.000
430	A	459	MET	0	-0.097	-0.042	19.254	0.003	0.003	0.000	0.000	0.000	0.000
431	A	460	THR	0	-0.040	-0.028	22.271	0.011	0.011	0.000	0.000	0.000	0.000
432	A	461	ALA	0	-0.026	-0.023	25.793	0.011	0.011	0.000	0.000	0.000	0.000
433	A	462	ASP	-1	-0.748	-0.823	28.508	-0.034	-0.034	0.000	0.000	0.000	0.000
434	A	463	TRP	0	0.020	0.013	31.787	0.011	0.011	0.000	0.000	0.000	0.000
435	A	464	ALA	0	0.013	-0.011	34.211	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	465	ARG	1	0.828	0.926	35.222	0.023	0.023	0.000	0.000	0.000	0.000
437	A	466	LEU	0	0.009	0.004	36.549	0.002	0.002	0.000	0.000	0.000	0.000
438	A	467	PRO	0	0.031	0.010	39.117	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	468	LEU	0	0.047	0.003	42.207	0.002	0.002	0.000	0.000	0.000	0.000
440	A	469	GLU	-1	-0.926	-0.958	45.438	0.026	0.026	0.000	0.000	0.000	0.000
441	A	470	PHE	0	0.070	0.038	41.065	0.002	0.002	0.000	0.000	0.000	0.000
442	A	471	LEU	0	-0.035	-0.019	41.531	0.002	0.002	0.000	0.000	0.000	0.000
443	A	472	ASP	-1	-0.837	-0.891	45.269	0.019	0.019	0.000	0.000	0.000	0.000
444	A	473	GLU	-1	-0.821	-0.912	47.025	0.036	0.036	0.000	0.000	0.000	0.000
445	A	474	ALA	0	-0.017	-0.021	44.612	0.002	0.002	0.000	0.000	0.000	0.000
446	A	475	ALA	0	0.015	0.005	46.686	0.001	0.001	0.000	0.000	0.000	0.000
447	A	476	ARG	1	0.845	0.911	49.177	-0.022	-0.022	0.000	0.000	0.000	0.000
448	A	477	ARG	1	0.759	0.863	46.687	-0.042	-0.042	0.000	0.000	0.000	0.000
449	A	478	ILE	0	0.045	0.018	45.436	0.001	0.001	0.000	0.000	0.000	0.000
450	A	479	THR	0	-0.008	-0.009	50.029	0.000	0.000	0.000	0.000	0.000	0.000
451	A	480	ARG	1	0.895	0.960	53.235	-0.030	-0.030	0.000	0.000	0.000	0.000
452	A	481	ARG	1	0.876	0.933	51.169	-0.040	-0.040	0.000	0.000	0.000	0.000
453	A	482	VAL	0	-0.018	-0.003	49.612	0.002	0.002	0.000	0.000	0.000	0.000
454	A	483	PRO	0	0.038	0.020	53.056	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	484	GLU	-1	-0.786	-0.865	53.214	0.033	0.033	0.000	0.000	0.000	0.000
456	A	485	ILE	0	-0.060	-0.024	48.987	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	486	GLY	0	0.029	0.020	52.548	0.000	0.000	0.000	0.000	0.000	0.000
458	A	487	ARG	1	0.893	0.930	51.020	-0.012	-0.012	0.000	0.000	0.000	0.000
459	A	488	VAL	0	0.028	0.028	46.461	0.001	0.001	0.000	0.000	0.000	0.000
460	A	489	VAL	0	-0.032	-0.012	44.695	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	490	TYR	0	-0.012	-0.034	38.155	0.005	0.005	0.000	0.000	0.000	0.000
462	A	491	ASP	-1	-0.785	-0.876	37.867	0.000	0.000	0.000	0.000	0.000	0.000
463	A	492	LEU	0	-0.026	-0.008	39.172	0.000	0.000	0.000	0.000	0.000	0.000
464	A	493	THR	0	-0.039	-0.031	36.218	-0.007	-0.007	0.000	0.000	0.000	0.000
465	A	494	SER	0	-0.013	-0.028	32.274	0.008	0.008	0.000	0.000	0.000	0.000
466	A	495	LYS	1	0.839	0.960	24.803	0.008	0.008	0.000	0.000	0.000	0.000
467	A	496	PRO	0	0.036	0.009	27.934	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	497	PRO	0	0.000	-0.019	30.679	0.000	0.000	0.000	0.000	0.000	0.000
469	A	498	ALA	0	0.021	0.011	33.130	0.002	0.002	0.000	0.000	0.000	0.000
470	A	499	THR	0	0.009	-0.013	30.525	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	500	ILE	0	-0.014	-0.008	27.615	0.001	0.001	0.000	0.000	0.000	0.000
472	A	501	GLU	-1	-0.746	-0.839	31.672	0.060	0.060	0.000	0.000	0.000	0.000
473	A	502	TRP	0	0.007	-0.023	33.964	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	503	GLU	-1	-0.777	-0.835	35.035	0.033	0.033	0.000	0.000	0.000	0.000

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