FMO DATABASE

FMODB ID: G6YM1

Calculation Name: 4W6V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W6V

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2R9

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	OptH
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	489
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9189405.896221
FMO2-HF: Nuclear repulsion	9002190.902187
FMO2-HF: Total energy	-187214.994033
FMO2-MP2: Total energy	-187754.011029

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:SER)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.313	1.076	0.039	-1.355	-1.073	0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.008

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	0.023	0.012	3.558	0.723	3.112	0.039	-1.355	-1.073	0.007
4	A	7	THR	0	0.016	0.018	6.326	0.458	0.458	0.000	0.000	0.000	0.000
5	A	8	PRO	0	0.068	0.018	7.749	0.419	0.419	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.014	0.005	9.786	0.085	0.085	0.000	0.000	0.000	0.000
7	A	10	GLY	0	-0.008	0.001	7.465	-0.116	-0.116	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.956	0.987	5.170	-2.151	-2.151	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.074	-0.038	7.015	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.020	0.003	10.534	-0.089	-0.089	0.000	0.000	0.000	0.000
11	A	14	PHE	0	0.024	0.004	12.910	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.047	0.039	13.756	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	16	HIS	0	0.004	0.016	15.164	0.062	0.062	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.022	0.016	13.048	0.081	0.081	0.000	0.000	0.000	0.000
15	A	18	TYR	0	0.083	0.022	9.233	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.023	-0.002	11.751	-0.096	-0.096	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.033	0.024	14.145	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	21	SER	0	0.019	0.016	13.138	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.059	0.030	15.269	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.012	-0.018	16.976	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	24	PHE	0	-0.026	-0.004	18.383	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.005	-0.011	16.966	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.055	-0.042	20.484	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.808	-0.910	22.663	0.122	0.122	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.014	0.014	22.813	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	29	TRP	0	-0.014	-0.012	22.239	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.767	-0.879	26.527	0.097	0.097	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.870	0.967	28.565	-0.106	-0.106	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.042	0.007	28.815	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.102	-0.099	30.607	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	34	PHE	0	-0.007	-0.010	32.596	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	35	TYR	0	-0.015	-0.035	32.484	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.039	0.032	35.009	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	37	ILE	0	0.024	-0.007	36.168	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.959	0.987	38.672	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	39	PRO	0	-0.025	-0.007	39.375	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.025	0.014	40.381	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.026	0.009	41.972	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	42	ILE	0	0.025	0.006	45.103	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.034	-0.007	45.973	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	44	PHE	0	0.031	0.022	46.562	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	45	MET	0	-0.050	-0.041	47.701	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.026	-0.020	50.770	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	ALA	0	-0.008	0.031	51.685	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.001	-0.011	53.474	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	VAL	0	0.075	0.025	54.747	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	PHE	0	-0.031	-0.017	55.386	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.898	-0.940	52.122	0.012	0.012	0.000	0.000	0.000	0.000
49	A	52	GLY	0	-0.026	-0.002	51.059	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.007	0.004	50.999	0.002	0.002	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.088	-0.029	48.718	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.012	0.021	53.628	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.043	-0.017	52.570	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.035	0.016	56.276	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.938	0.930	54.437	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.904	-0.946	54.410	0.026	0.026	0.000	0.000	0.000	0.000
57	A	60	GLN	0	0.021	0.003	54.910	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.049	0.035	51.400	0.002	0.002	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.011	-0.036	50.330	0.002	0.002	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.002	0.007	50.148	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.001	-0.002	47.778	0.003	0.003	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.017	-0.003	45.436	0.003	0.003	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.051	0.018	45.614	0.003	0.003	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.021	-0.016	46.549	0.004	0.004	0.000	0.000	0.000	0.000
65	A	68	PHE	0	-0.046	0.003	39.375	0.004	0.004	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.005	-0.009	41.921	0.004	0.004	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.022	0.004	42.014	0.004	0.004	0.000	0.000	0.000	0.000
68	A	71	SER	0	-0.041	-0.051	43.543	0.004	0.004	0.000	0.000	0.000	0.000
69	A	72	MET	0	0.000	0.014	38.434	0.004	0.004	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.056	-0.024	38.516	0.008	0.008	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.026	-0.017	40.674	0.003	0.003	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.022	-0.006	40.321	0.002	0.002	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.003	0.003	36.861	0.005	0.005	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.006	-0.007	37.048	0.007	0.007	0.000	0.000	0.000	0.000
75	A	78	PRO	0	-0.005	0.018	38.925	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.058	0.004	36.642	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.015	0.005	34.140	0.008	0.008	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.014	-0.008	34.533	0.007	0.007	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.049	0.009	35.945	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.026	-0.038	31.095	0.004	0.004	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.878	-0.933	32.140	0.166	0.166	0.000	0.000	0.000	0.000
82	A	85	ASN	0	0.052	0.040	33.562	0.011	0.011	0.000	0.000	0.000	0.000
83	A	86	TRP	0	-0.013	-0.010	34.589	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.008	-0.022	31.174	0.005	0.005	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.043	0.050	28.712	0.012	0.012	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.080	0.051	25.708	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	90	GLN	0	0.001	-0.002	22.142	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.921	0.953	24.932	-0.201	-0.201	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.023	0.021	27.540	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.057	0.032	25.231	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	94	TRP	0	0.004	0.005	25.617	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	95	TYR	0	-0.008	-0.023	27.378	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.060	0.044	30.705	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	97	SER	0	0.002	-0.024	28.020	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.004	-0.010	29.827	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.001	0.005	31.734	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	100	ILE	0	0.022	0.019	31.371	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.009	-0.003	31.377	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.012	0.007	33.420	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.027	0.021	36.730	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	104	HIS	1	0.839	0.913	34.821	-0.069	-0.069	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.011	0.018	36.810	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.017	0.000	38.332	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.003	0.016	39.844	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	108	ALA	0	-0.033	-0.007	39.006	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.020	-0.021	41.150	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	110	SER	0	0.013	-0.040	43.816	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.062	-0.015	45.642	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	112	PHE	0	-0.021	-0.002	44.369	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	113	PHE	0	-0.029	-0.012	47.267	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.087	0.049	50.185	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	ASN	0	0.032	0.007	49.731	0.002	0.002	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.793	-0.901	48.963	0.036	0.036	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.071	-0.033	44.620	0.003	0.003	0.000	0.000	0.000	0.000
115	A	118	PHE	0	0.057	0.025	43.983	0.004	0.004	0.000	0.000	0.000	0.000
116	A	119	PHE	0	0.008	-0.007	44.636	0.003	0.003	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.018	-0.010	43.527	0.003	0.003	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.033	0.010	41.566	0.004	0.004	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.015	-0.017	40.652	0.005	0.005	0.000	0.000	0.000	0.000
120	A	123	VAL	0	0.001	0.003	41.442	0.004	0.004	0.000	0.000	0.000	0.000
121	A	124	PHE	0	-0.026	-0.016	38.666	0.005	0.005	0.000	0.000	0.000	0.000
122	A	125	ILE	0	-0.007	0.000	36.385	0.007	0.007	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.003	0.014	36.929	0.007	0.007	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.021	-0.018	37.992	0.006	0.006	0.000	0.000	0.000	0.000
125	A	128	GLY	0	-0.010	0.001	34.784	0.006	0.006	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.038	-0.045	33.227	0.010	0.010	0.000	0.000	0.000	0.000
127	A	130	GLY	0	-0.006	0.005	33.610	0.006	0.006	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.051	-0.015	32.096	0.005	0.005	0.000	0.000	0.000	0.000
129	A	132	PHE	0	-0.009	-0.014	25.459	0.011	0.011	0.000	0.000	0.000	0.000
130	A	133	LYS	1	1.009	1.007	28.973	-0.087	-0.087	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.017	-0.011	29.789	0.009	0.009	0.000	0.000	0.000	0.000
132	A	135	CYS	0	0.016	-0.020	28.407	0.010	0.010	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.032	0.016	22.506	0.023	0.023	0.000	0.000	0.000	0.000
134	A	137	SER	0	0.002	-0.009	24.692	0.015	0.015	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.035	-0.002	26.938	0.004	0.004	0.000	0.000	0.000	0.000
136	A	139	MET	0	-0.052	-0.026	21.114	0.011	0.011	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.004	0.020	21.171	0.033	0.033	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.007	-0.013	21.969	0.014	0.014	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.139	-0.081	22.128	0.005	0.005	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.006	0.021	16.468	0.030	0.030	0.000	0.000	0.000	0.000
141	A	144	TYR	0	-0.060	-0.028	18.650	0.046	0.046	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.996	1.005	17.927	-0.533	-0.533	0.000	0.000	0.000	0.000
143	A	146	PRO	0	0.023	-0.010	22.682	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.024	0.019	25.787	0.004	0.004	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.840	-0.915	19.727	0.382	0.382	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.026	0.006	23.233	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.795	0.887	14.742	-0.509	-0.509	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.969	0.993	21.744	-0.195	-0.195	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.867	-0.935	23.611	0.165	0.165	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.053	0.021	23.697	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.058	0.065	21.097	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.067	-0.031	21.847	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	156	SER	0	-0.076	-0.060	24.785	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	157	LEU	0	0.030	0.015	18.599	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	158	PHE	0	-0.002	-0.014	22.290	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	159	TYR	0	0.005	-0.014	23.861	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	160	MET	0	-0.001	0.018	24.798	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.041	0.012	24.174	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	162	ILE	0	-0.039	-0.025	24.966	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.005	-0.004	28.141	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	164	MET	0	0.026	0.005	24.076	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.019	0.019	28.131	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.049	-0.047	29.000	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.026	-0.012	31.219	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	168	ILE	0	0.021	0.004	28.752	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.004	0.002	31.932	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.037	-0.019	33.449	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.016	0.017	34.168	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	172	LEU	0	0.038	0.020	31.534	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.010	0.000	35.878	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.032	0.009	37.965	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	175	TRP	0	0.013	0.002	37.972	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.011	-0.025	36.874	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.049	-0.002	40.371	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.947	0.991	43.354	0.003	0.003	0.000	0.000	0.000	0.000
176	A	179	THR	0	-0.088	-0.166	41.260	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.004	0.119	42.044	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	GLY	0	0.080	0.050	44.501	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	TRP	0	0.068	-0.002	43.883	0.003	0.003	0.000	0.000	0.000	0.000
180	A	183	HIS	0	-0.005	-0.002	42.773	0.001	0.001	0.000	0.000	0.000	0.000
181	A	184	TRP	0	0.015	0.013	37.633	0.002	0.002	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.024	0.030	38.607	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	PHE	0	0.005	-0.025	38.449	0.003	0.003	0.000	0.000	0.000	0.000
184	A	187	GLY	0	0.016	0.014	37.204	0.005	0.005	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.014	0.007	33.219	0.004	0.004	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.034	0.019	32.781	0.003	0.003	0.000	0.000	0.000	0.000
187	A	190	GLY	0	-0.014	-0.031	32.595	0.008	0.008	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.004	0.004	29.682	0.007	0.007	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.027	0.014	28.656	0.005	0.005	0.000	0.000	0.000	0.000
190	A	193	MET	0	0.002	0.006	27.800	0.011	0.011	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.018	-0.008	28.196	0.012	0.012	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.005	0.003	23.499	0.011	0.011	0.000	0.000	0.000	0.000
193	A	196	ALA	0	0.035	0.009	23.648	0.015	0.015	0.000	0.000	0.000	0.000
194	A	197	LEU	0	-0.055	-0.014	23.717	0.021	0.021	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.001	-0.012	22.929	0.021	0.021	0.000	0.000	0.000	0.000
196	A	199	ILE	0	-0.004	0.018	18.489	0.021	0.021	0.000	0.000	0.000	0.000
197	A	200	PHE	0	0.019	0.005	19.057	0.040	0.040	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.894	0.944	20.137	-0.177	-0.177	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.003	0.000	18.779	0.027	0.027	0.000	0.000	0.000	0.000
200	A	203	PHE	0	-0.026	-0.013	10.936	0.040	0.040	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.041	0.014	15.046	0.068	0.068	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.006	0.013	16.624	0.049	0.049	0.000	0.000	0.000	0.000
203	A	206	PRO	0	0.011	-0.006	13.862	0.052	0.052	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.020	0.005	12.241	0.110	0.110	0.000	0.000	0.000	0.000
205	A	208	MET	0	0.062	0.013	13.264	0.095	0.095	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.921	0.966	15.700	-0.385	-0.385	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.894	0.958	8.234	-0.948	-0.948	0.000	0.000	0.000	0.000
208	A	211	TYR	0	-0.003	-0.008	11.444	0.158	0.158	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.841	-0.940	12.893	0.485	0.485	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.061	-0.028	12.688	-0.042	-0.042	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.973	-0.977	9.496	1.617	1.617	0.000	0.000	0.000	0.000
212	A	215	VAL	0	-0.061	-0.036	12.306	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.032	0.040	15.230	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.064	-0.056	18.778	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.873	-0.896	20.789	0.370	0.370	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.098	-0.064	22.808	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	220	SER	0	0.028	-0.001	25.434	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	221	TRP	0	0.044	0.028	19.598	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	222	ASN	0	-0.019	-0.005	22.529	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.929	0.956	24.549	-0.285	-0.285	0.000	0.000	0.000	0.000
221	A	224	PRO	0	-0.036	0.003	27.788	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.017	-0.032	30.571	0.003	0.003	0.000	0.000	0.000	0.000
223	A	226	ASN	0	0.013	-0.002	33.127	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	227	GLN	0	0.001	-0.006	36.575	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.861	0.943	32.864	-0.158	-0.158	0.000	0.000	0.000	0.000
226	A	229	GLN	0	-0.022	-0.007	38.492	0.004	0.004	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.080	0.035	42.137	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.013	0.017	43.264	0.004	0.004	0.000	0.000	0.000	0.000
229	A	232	GLY	0	0.000	-0.008	40.833	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	233	ARG	1	0.980	0.974	35.648	-0.118	-0.118	0.000	0.000	0.000	0.000
231	A	234	TRP	0	0.054	0.044	41.224	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	235	VAL	0	0.047	0.027	44.586	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.046	-0.034	40.028	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.010	0.012	43.037	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	238	ILE	0	0.034	0.005	44.244	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	239	MET	0	0.001	0.004	45.326	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	240	ALA	0	0.014	0.008	42.931	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	241	VAL	0	0.007	0.003	45.007	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	242	VAL	0	0.026	0.009	47.589	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	243	VAL	0	-0.004	0.001	45.880	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	244	VAL	0	0.002	0.000	45.721	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	245	ILE	0	0.000	-0.005	48.396	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	246	ILE	0	-0.009	-0.002	51.369	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	247	ALA	0	-0.016	-0.011	49.043	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	248	LEU	0	0.000	0.007	51.141	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.018	-0.013	53.502	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	250	SER	0	-0.017	0.002	53.184	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	251	GLN	0	-0.020	-0.007	50.611	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.033	0.001	55.143	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	253	VAL	0	-0.046	-0.017	58.767	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	254	ILE	0	-0.051	-0.047	56.518	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	PRO	0	0.030	0.022	58.220	0.000	0.000	0.000	0.000	0.000	0.000
253	A	256	ILE	0	0.020	0.011	52.807	0.001	0.001	0.000	0.000	0.000	0.000
254	A	257	ASN	0	0.000	-0.013	56.721	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	PRO	0	0.023	0.008	53.185	0.001	0.001	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.108	0.045	54.530	0.002	0.002	0.000	0.000	0.000	0.000
257	A	260	MET	0	0.023	0.043	56.721	0.001	0.001	0.000	0.000	0.000	0.000
258	A	261	ILE	0	0.012	0.006	52.584	0.001	0.001	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.055	0.015	52.530	0.002	0.002	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.012	-0.022	53.468	0.001	0.001	0.000	0.000	0.000	0.000
261	A	264	LEU	0	-0.017	-0.013	55.691	0.001	0.001	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.003	0.003	49.865	0.002	0.002	0.000	0.000	0.000	0.000
263	A	266	VAL	0	0.007	0.006	52.562	0.002	0.002	0.000	0.000	0.000	0.000
264	A	267	TYR	0	-0.017	-0.004	53.803	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	VAL	0	0.029	0.017	53.114	0.001	0.001	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.004	0.013	48.398	0.002	0.002	0.000	0.000	0.000	0.000
267	A	270	ALA	0	0.031	0.011	52.226	0.001	0.001	0.000	0.000	0.000	0.000
268	A	271	ALA	0	0.007	0.017	54.130	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	SER	0	-0.005	-0.017	52.700	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	VAL	0	-0.016	-0.013	49.605	0.001	0.001	0.000	0.000	0.000	0.000
271	A	274	THR	0	-0.019	-0.021	52.323	0.001	0.001	0.000	0.000	0.000	0.000
272	A	275	LEU	0	-0.014	-0.014	55.613	0.000	0.000	0.000	0.000	0.000	0.000
273	A	276	TYR	0	-0.012	-0.009	49.293	0.001	0.001	0.000	0.000	0.000	0.000
274	A	277	PHE	0	0.008	0.000	49.970	0.001	0.001	0.000	0.000	0.000	0.000
275	A	278	ILE	0	0.000	-0.002	55.035	0.000	0.000	0.000	0.000	0.000	0.000
276	A	279	TYR	0	0.001	0.009	56.260	0.000	0.000	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.012	-0.010	52.582	0.000	0.000	0.000	0.000	0.000	0.000
278	A	281	PHE	0	-0.042	-0.023	56.904	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	ALA	0	0.008	0.000	58.962	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	283	PHE	0	-0.010	0.004	60.493	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	284	ALA	0	-0.026	0.002	59.076	0.002	0.002	0.000	0.000	0.000	0.000
282	A	285	LYS	1	1.008	1.001	57.079	-0.057	-0.057	0.000	0.000	0.000	0.000
283	A	286	MET	0	-0.031	-0.005	52.565	0.002	0.002	0.000	0.000	0.000	0.000
284	A	287	SER	0	0.077	0.041	55.795	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	288	ARG	1	1.008	1.001	57.464	-0.040	-0.040	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.994	0.985	54.917	-0.052	-0.052	0.000	0.000	0.000	0.000
287	A	290	ASP	-1	-0.819	-0.916	52.084	0.064	0.064	0.000	0.000	0.000	0.000
288	A	291	ARG	1	0.909	0.957	53.821	-0.046	-0.046	0.000	0.000	0.000	0.000
289	A	292	ALA	0	0.002	0.011	55.736	0.000	0.000	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.946	0.981	47.384	-0.069	-0.069	0.000	0.000	0.000	0.000
291	A	294	LEU	0	0.002	0.020	51.394	0.001	0.001	0.000	0.000	0.000	0.000
292	A	295	LEU	0	0.025	0.007	52.819	0.000	0.000	0.000	0.000	0.000	0.000
293	A	296	VAL	0	0.003	0.005	50.164	0.000	0.000	0.000	0.000	0.000	0.000
294	A	297	CYS	0	-0.048	-0.020	48.477	0.001	0.001	0.000	0.000	0.000	0.000
295	A	298	PHE	0	0.034	0.021	49.671	0.001	0.001	0.000	0.000	0.000	0.000
296	A	299	ILE	0	0.033	0.011	52.020	0.000	0.000	0.000	0.000	0.000	0.000
297	A	300	LEU	0	-0.025	-0.014	46.367	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	301	LEU	0	0.005	-0.002	46.327	0.001	0.001	0.000	0.000	0.000	0.000
299	A	302	VAL	0	-0.003	0.011	48.880	0.000	0.000	0.000	0.000	0.000	0.000
300	A	303	SER	0	0.004	-0.012	49.754	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	304	ALA	0	-0.006	-0.004	45.251	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.019	0.020	46.878	0.000	0.000	0.000	0.000	0.000	0.000
303	A	306	PHE	0	0.006	0.024	48.830	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	307	PHE	0	-0.010	-0.001	42.518	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	308	TRP	0	0.023	0.001	39.807	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	309	SER	0	-0.018	-0.032	45.920	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	310	ALA	0	-0.038	0.010	48.871	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	311	PHE	0	0.024	0.002	39.587	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.878	-0.948	41.851	0.058	0.058	0.000	0.000	0.000	0.000
310	A	313	GLN	0	-0.004	-0.020	44.922	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	314	LYS	1	0.836	0.942	40.823	-0.047	-0.047	0.000	0.000	0.000	0.000
312	A	315	PRO	0	0.006	-0.008	42.333	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	316	THR	0	0.041	0.033	44.767	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	317	SER	0	0.067	0.050	48.506	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	318	PHE	0	-0.050	-0.025	47.047	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	319	ASN	0	0.011	0.011	45.519	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	320	LEU	0	0.013	0.004	47.981	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	321	PHE	0	0.024	0.016	51.536	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	322	ALA	0	0.013	-0.011	48.155	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	323	ASN	0	-0.012	-0.049	50.140	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	324	ASP	-1	-0.843	-0.894	51.436	0.014	0.014	0.000	0.000	0.000	0.000
322	A	325	TYR	0	0.038	0.019	54.659	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	326	THR	0	-0.082	-0.025	50.916	0.000	0.000	0.000	0.000	0.000	0.000
324	A	327	ASP	-1	-0.853	-0.942	53.604	0.002	0.002	0.000	0.000	0.000	0.000
325	A	328	ARG	1	0.764	0.895	48.396	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	329	MET	0	0.015	-0.002	49.498	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	330	VAL	0	0.041	0.031	50.477	0.000	0.000	0.000	0.000	0.000	0.000
328	A	331	MET	0	-0.068	-0.037	44.567	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	332	GLY	0	0.066	0.041	50.140	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	333	PHE	0	-0.065	-0.039	43.969	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	334	GLU	-1	-0.938	-0.968	48.762	0.004	0.004	0.000	0.000	0.000	0.000
332	A	335	ILE	0	-0.033	-0.018	44.076	0.000	0.000	0.000	0.000	0.000	0.000
333	A	336	PRO	0	0.012	0.007	42.830	0.002	0.002	0.000	0.000	0.000	0.000
334	A	337	THR	0	0.025	0.044	44.587	0.001	0.001	0.000	0.000	0.000	0.000
335	A	338	VAL	0	0.024	0.011	40.499	0.002	0.002	0.000	0.000	0.000	0.000
336	A	339	TRP	0	-0.006	-0.002	39.823	0.002	0.002	0.000	0.000	0.000	0.000
337	A	340	PHE	0	0.052	0.062	40.521	0.001	0.001	0.000	0.000	0.000	0.000
338	A	341	GLN	0	-0.095	-0.065	40.557	0.005	0.005	0.000	0.000	0.000	0.000
339	A	342	SER	0	-0.078	-0.070	36.398	0.003	0.003	0.000	0.000	0.000	0.000
340	A	343	ILE	0	0.027	0.015	37.040	0.002	0.002	0.000	0.000	0.000	0.000
341	A	344	ASN	0	0.011	-0.007	37.255	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	345	ALA	0	-0.006	0.018	33.276	0.003	0.003	0.000	0.000	0.000	0.000
343	A	346	LEU	0	0.017	0.018	34.192	0.002	0.002	0.000	0.000	0.000	0.000
344	A	347	PHE	0	0.055	0.018	34.885	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	348	ILE	0	0.037	0.034	32.259	0.000	0.000	0.000	0.000	0.000	0.000
346	A	349	ILE	0	-0.040	-0.025	29.560	0.002	0.002	0.000	0.000	0.000	0.000
347	A	350	LEU	0	-0.027	-0.013	31.693	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	351	LEU	0	-0.029	-0.020	34.389	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	352	ALA	0	-0.037	-0.010	31.126	0.002	0.002	0.000	0.000	0.000	0.000
350	A	353	PRO	0	0.013	0.018	30.161	0.004	0.004	0.000	0.000	0.000	0.000
351	A	354	VAL	0	0.065	0.074	31.815	0.001	0.001	0.000	0.000	0.000	0.000
352	A	355	PHE	0	-0.027	-0.037	35.462	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	356	SER	0	-0.147	-0.107	31.561	0.003	0.003	0.000	0.000	0.000	0.000
354	A	357	TRP	0	-0.026	-0.011	31.301	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	358	ALA	0	-0.037	-0.001	34.962	0.000	0.000	0.000	0.000	0.000	0.000
356	A	369	PRO	0	0.081	0.022	43.122	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	370	SER	0	-0.022	0.013	43.529	0.003	0.003	0.000	0.000	0.000	0.000
358	A	371	SER	0	0.077	0.020	41.785	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	372	ILE	0	0.046	0.016	43.400	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	373	THR	0	0.009	-0.011	46.704	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	374	LYS	1	0.956	0.989	38.856	-0.071	-0.071	0.000	0.000	0.000	0.000
362	A	375	PHE	0	0.018	0.013	44.165	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	376	VAL	0	0.004	0.000	45.713	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	377	ILE	0	0.011	0.008	46.018	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	378	GLY	0	0.052	0.034	45.008	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	379	ILE	0	-0.010	-0.016	45.799	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	380	LEU	0	0.011	-0.004	48.835	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	381	CYS	0	-0.055	-0.018	46.394	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	382	ALA	0	0.026	0.011	47.317	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	383	ALA	0	-0.027	-0.014	48.703	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	384	ALA	0	0.018	0.014	50.798	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	385	GLY	0	0.037	0.018	49.521	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	386	PHE	0	-0.008	-0.022	49.115	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	387	ALA	0	-0.017	0.006	52.871	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	388	VAL	0	0.011	0.005	51.903	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	389	MET	0	0.018	0.061	51.303	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	390	MET	0	-0.060	-0.038	54.220	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	391	TYR	0	-0.016	-0.010	57.311	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	392	ALA	0	0.029	0.014	55.005	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	393	ALA	0	0.003	0.002	57.080	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	394	GLN	0	0.004	0.002	59.073	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	395	HIS	0	0.007	0.003	59.257	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	396	VAL	0	-0.026	-0.006	57.966	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	397	LEU	0	-0.032	-0.032	60.892	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	398	SER	0	-0.070	-0.023	64.114	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	399	SER	0	-0.023	-0.007	62.052	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	400	GLY	0	-0.012	0.008	64.346	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	401	GLY	0	-0.031	-0.018	62.608	0.000	0.000	0.000	0.000	0.000	0.000
389	A	402	ALA	0	-0.032	-0.007	61.060	0.000	0.000	0.000	0.000	0.000	0.000
390	A	403	GLY	0	0.018	0.019	56.884	0.001	0.001	0.000	0.000	0.000	0.000
391	A	404	VAL	0	0.019	0.006	55.108	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	405	SER	0	-0.001	0.013	53.188	0.000	0.000	0.000	0.000	0.000	0.000
393	A	406	PRO	0	0.075	0.020	48.325	0.002	0.002	0.000	0.000	0.000	0.000
394	A	407	LEU	0	0.027	-0.005	48.427	0.002	0.002	0.000	0.000	0.000	0.000
395	A	408	TRP	0	0.078	0.047	49.324	0.002	0.002	0.000	0.000	0.000	0.000
396	A	409	LEU	0	0.032	0.026	47.506	0.002	0.002	0.000	0.000	0.000	0.000
397	A	410	VAL	0	-0.021	-0.009	44.204	0.002	0.002	0.000	0.000	0.000	0.000
398	A	411	MET	0	-0.015	-0.002	45.495	0.001	0.001	0.000	0.000	0.000	0.000
399	A	412	SER	0	0.000	-0.058	47.151	0.002	0.002	0.000	0.000	0.000	0.000
400	A	413	ILE	0	-0.003	-0.010	42.237	0.003	0.003	0.000	0.000	0.000	0.000
401	A	414	LEU	0	0.032	0.037	42.114	0.003	0.003	0.000	0.000	0.000	0.000
402	A	415	LEU	0	0.002	0.003	43.303	0.003	0.003	0.000	0.000	0.000	0.000
403	A	416	LEU	0	-0.030	-0.016	44.264	0.003	0.003	0.000	0.000	0.000	0.000
404	A	417	THR	0	-0.002	-0.006	38.485	0.002	0.002	0.000	0.000	0.000	0.000
405	A	418	LEU	0	-0.015	-0.003	40.301	0.004	0.004	0.000	0.000	0.000	0.000
406	A	419	GLY	0	0.042	0.014	41.673	0.003	0.003	0.000	0.000	0.000	0.000
407	A	420	GLU	-1	-0.903	-0.963	37.447	0.066	0.066	0.000	0.000	0.000	0.000
408	A	421	LEU	0	-0.040	-0.024	35.625	0.006	0.006	0.000	0.000	0.000	0.000
409	A	422	CYS	0	-0.089	-0.032	38.401	0.003	0.003	0.000	0.000	0.000	0.000
410	A	423	LEU	0	-0.034	-0.011	41.044	0.003	0.003	0.000	0.000	0.000	0.000
411	A	424	SER	0	-0.021	-0.031	36.808	0.006	0.006	0.000	0.000	0.000	0.000
412	A	425	PRO	0	-0.026	0.001	34.441	0.006	0.006	0.000	0.000	0.000	0.000
413	A	426	ILE	0	0.015	0.016	35.803	0.006	0.006	0.000	0.000	0.000	0.000
414	A	427	GLY	0	0.007	0.067	38.517	0.001	0.001	0.000	0.000	0.000	0.000
415	A	428	LEU	0	0.034	0.026	36.494	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	429	ALA	0	0.097	0.034	36.813	0.000	0.000	0.000	0.000	0.000	0.000
417	A	430	THR	0	-0.043	-0.041	38.814	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	431	MET	0	-0.028	-0.013	42.148	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	432	THR	0	-0.079	-0.076	39.220	0.001	0.001	0.000	0.000	0.000	0.000
420	A	433	LEU	0	-0.019	-0.011	40.390	0.001	0.001	0.000	0.000	0.000	0.000
421	A	434	LEU	0	-0.055	-0.031	43.143	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	435	ALA	0	0.036	0.014	45.051	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	436	PRO	0	-0.007	-0.017	46.547	0.002	0.002	0.000	0.000	0.000	0.000
424	A	437	ASP	-1	-0.857	-0.938	45.794	0.083	0.083	0.000	0.000	0.000	0.000
425	A	438	ARG	1	0.839	0.902	46.169	-0.062	-0.062	0.000	0.000	0.000	0.000
426	A	439	MET	0	0.002	0.004	47.259	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	440	ARG	1	0.944	0.972	41.857	-0.089	-0.089	0.000	0.000	0.000	0.000
428	A	441	GLY	0	-0.002	0.007	41.142	0.003	0.003	0.000	0.000	0.000	0.000
429	A	442	GLN	0	0.023	0.009	41.629	0.002	0.002	0.000	0.000	0.000	0.000
430	A	443	VAL	0	-0.034	0.000	42.009	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	444	MET	0	0.040	0.020	36.621	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	445	GLY	0	0.047	0.027	40.289	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	446	LEU	0	0.017	0.007	42.505	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	447	TRP	0	0.056	0.015	39.230	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	448	PHE	0	-0.004	-0.009	36.120	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	449	CYS	0	-0.024	-0.011	42.035	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	450	ALA	0	0.032	0.033	45.322	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	451	SER	0	0.009	0.006	41.826	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	452	SER	0	-0.086	-0.051	43.901	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	453	LEU	0	0.003	-0.005	45.246	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	454	GLY	0	0.043	0.021	46.732	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	455	ASN	0	-0.037	-0.045	42.447	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	456	LEU	0	-0.035	-0.001	46.385	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	457	ALA	0	0.026	0.013	49.571	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	458	ALA	0	0.010	-0.001	47.734	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	459	GLY	0	0.025	0.007	49.688	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	460	LEU	0	-0.036	0.001	50.513	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	461	ILE	0	0.027	0.006	53.012	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	462	GLY	0	0.030	-0.005	51.634	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	463	GLY	0	-0.047	-0.033	52.698	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	464	HIS	0	-0.090	-0.038	55.273	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	465	VAL	0	-0.013	0.002	53.547	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	466	LYS	1	0.939	0.966	56.730	-0.022	-0.022	0.000	0.000	0.000	0.000
454	A	467	ALA	0	0.021	-0.003	58.712	0.000	0.000	0.000	0.000	0.000	0.000
455	A	468	ASP	-1	-1.004	-0.990	61.487	0.017	0.017	0.000	0.000	0.000	0.000
456	A	469	GLN	0	0.040	0.012	61.953	0.000	0.000	0.000	0.000	0.000	0.000
457	A	470	LEU	0	0.021	0.008	60.256	0.001	0.001	0.000	0.000	0.000	0.000
458	A	471	ASP	-1	-0.856	-0.920	62.961	0.017	0.017	0.000	0.000	0.000	0.000
459	A	472	MET	0	-0.034	-0.018	63.853	0.000	0.000	0.000	0.000	0.000	0.000
460	A	473	LEU	0	0.028	0.020	56.674	0.001	0.001	0.000	0.000	0.000	0.000
461	A	474	PRO	0	0.043	0.009	59.229	0.001	0.001	0.000	0.000	0.000	0.000
462	A	475	THR	0	0.012	0.011	60.082	0.001	0.001	0.000	0.000	0.000	0.000
463	A	476	LEU	0	0.016	0.024	56.570	0.001	0.001	0.000	0.000	0.000	0.000
464	A	477	PHE	0	0.034	0.027	54.090	0.002	0.002	0.000	0.000	0.000	0.000
465	A	478	ALA	0	0.019	0.000	56.874	0.001	0.001	0.000	0.000	0.000	0.000
466	A	479	ARG	1	0.906	0.937	58.878	-0.023	-0.023	0.000	0.000	0.000	0.000
467	A	480	CYS	0	-0.036	-0.008	53.889	0.002	0.002	0.000	0.000	0.000	0.000
468	A	481	SER	0	-0.030	-0.017	54.728	0.001	0.001	0.000	0.000	0.000	0.000
469	A	482	ILE	0	0.031	0.001	55.790	0.001	0.001	0.000	0.000	0.000	0.000
470	A	483	ALA	0	0.024	0.034	55.884	0.001	0.001	0.000	0.000	0.000	0.000
471	A	484	LEU	0	0.008	0.002	50.527	0.001	0.001	0.000	0.000	0.000	0.000
472	A	485	VAL	0	0.004	-0.001	53.945	0.001	0.001	0.000	0.000	0.000	0.000
473	A	486	ILE	0	-0.031	-0.022	56.123	0.000	0.000	0.000	0.000	0.000	0.000
474	A	487	CYS	0	-0.059	-0.025	52.914	0.001	0.001	0.000	0.000	0.000	0.000
475	A	488	ALA	0	-0.014	-0.005	52.883	0.001	0.001	0.000	0.000	0.000	0.000
476	A	489	ALA	0	0.000	-0.001	53.943	0.001	0.001	0.000	0.000	0.000	0.000
477	A	490	VAL	0	0.078	0.015	57.087	0.000	0.000	0.000	0.000	0.000	0.000
478	A	491	LEU	0	0.042	0.013	50.290	0.001	0.001	0.000	0.000	0.000	0.000
479	A	492	ILE	0	-0.029	-0.007	52.673	0.001	0.001	0.000	0.000	0.000	0.000
480	A	493	LEU	0	-0.023	-0.009	54.497	0.000	0.000	0.000	0.000	0.000	0.000
481	A	494	LEU	0	-0.011	-0.003	55.073	0.000	0.000	0.000	0.000	0.000	0.000
482	A	495	ILE	0	-0.005	0.007	50.432	0.002	0.002	0.000	0.000	0.000	0.000
483	A	496	VAL	0	-0.031	-0.012	52.846	0.002	0.002	0.000	0.000	0.000	0.000
484	A	497	PRO	0	-0.015	-0.009	55.091	0.001	0.001	0.000	0.000	0.000	0.000
485	A	498	ILE	0	0.036	0.027	50.259	0.002	0.002	0.000	0.000	0.000	0.000
486	A	499	ARG	1	0.958	0.968	49.969	-0.042	-0.042	0.000	0.000	0.000	0.000
487	A	500	ARG	1	0.924	0.972	51.030	-0.047	-0.047	0.000	0.000	0.000	0.000
488	A	501	LEU	0	-0.069	-0.026	52.318	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	502	MET	0	-0.045	-0.010	46.997	0.003	0.003	0.000	0.000	0.000	0.000

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