FMO DATABASE

FMODB ID: 52N2Z

Calculation Name: 3H6J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H6J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L6G4

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	438
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7349752.210927
FMO2-HF: Nuclear repulsion	7186254.226701
FMO2-HF: Total energy	-163497.984225
FMO2-MP2: Total energy	-163983.69171

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.
1.088	2.541	-0.008	-0.582	-0.863	0.001

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 : -0.008

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	3	THR	0	0.045	0.016	3.866	-0.433	1.020	-0.008	-0.582	-0.863	0.001
4	A	4	TYR	0	-0.048	-0.018	5.794	0.394	0.394	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.082	-0.029	7.009	0.170	0.170	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.873	-0.943	8.585	0.179	0.179	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.036	-0.011	9.719	0.107	0.107	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.018	0.012	12.570	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.014	-0.010	15.041	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.896	0.945	18.944	-0.109	-0.109	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.002	-0.003	22.196	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.053	-0.027	25.053	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.016	-0.004	28.434	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.827	0.920	24.915	-0.119	-0.119	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.053	0.012	28.356	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.017	0.014	26.616	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.004	-0.014	29.904	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.773	-0.862	31.104	0.095	0.095	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.069	-0.041	35.235	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.019	0.019	35.441	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.093	-0.073	37.749	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.780	-0.849	32.229	0.081	0.081	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.016	-0.014	33.576	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.017	-0.010	32.565	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.087	0.050	29.119	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.062	-0.043	25.009	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.016	0.011	21.481	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.792	-0.906	18.431	0.103	0.103	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.028	-0.015	13.566	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.041	0.041	13.152	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.049	0.007	8.297	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.856	-0.893	8.000	0.421	0.421	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.030	0.019	9.489	0.075	0.075	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.037	-0.041	11.399	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.021	-0.015	14.749	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.020	-0.034	17.085	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.040	-0.015	20.042	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.006	0.011	22.655	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.017	-0.025	25.310	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.810	0.906	29.076	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.723	0.803	31.728	-0.087	-0.087	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.023	-0.014	34.000	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.035	-0.049	37.819	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.788	-0.889	41.007	0.040	0.040	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.883	0.947	40.796	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.035	-0.013	42.040	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.011	0.027	43.016	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.015	0.012	43.103	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.080	-0.046	42.157	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.747	-0.855	40.152	0.058	0.058	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.007	0.011	37.015	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.810	0.888	33.007	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.029	0.027	27.781	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.026	-0.011	27.934	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.067	0.026	18.761	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.032	-0.024	23.648	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.911	0.953	14.452	-0.337	-0.337	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.040	-0.010	19.715	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.847	-0.932	17.670	0.292	0.292	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.007	-0.001	19.483	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.044	-0.015	21.257	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.015	-0.012	23.129	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	63	TRP	0	-0.010	0.000	22.004	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.031	0.025	22.271	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.016	0.008	24.410	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.026	-0.012	26.199	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.022	0.012	23.694	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.024	-0.027	26.374	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.027	0.005	24.636	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.002	-0.009	27.055	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.027	0.002	30.528	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.007	-0.001	33.962	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.004	0.002	37.210	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.018	-0.017	40.952	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.001	-0.003	38.297	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.713	-0.822	38.835	0.055	0.055	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.006	-0.013	33.733	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.786	0.867	35.958	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.788	-0.908	33.371	0.058	0.058	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.046	-0.012	27.470	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.011	0.013	28.364	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.025	-0.010	24.386	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.040	0.013	20.975	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.055	-0.018	14.285	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.012	0.018	16.284	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.002	-0.013	14.178	0.017	0.017	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.019	-0.006	11.886	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.016	-0.009	11.205	0.063	0.063	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.695	0.807	12.157	-0.188	-0.188	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.030	-0.001	15.357	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.007	-0.005	18.169	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.006	-0.006	21.608	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.005	-0.003	24.785	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.036	-0.024	28.355	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.017	0.004	31.900	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.023	-0.002	35.540	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.009	-0.009	38.016	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.811	-0.916	41.269	0.046	0.046	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.070	-0.067	40.093	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.030	0.017	40.713	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.803	-0.866	37.016	0.050	0.050	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.000	0.010	31.639	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.787	0.890	32.075	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.031	0.009	25.947	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.027	-0.019	25.536	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.024	0.012	20.186	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.004	-0.001	18.535	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.765	-0.856	14.812	0.233	0.233	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.825	-0.884	13.571	0.249	0.249	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.044	-0.033	12.756	0.015	0.015	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.061	0.023	15.201	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.079	-0.016	17.679	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.096	-0.080	19.768	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	114	TRP	0	0.010	-0.003	20.655	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.023	-0.009	22.279	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.025	-0.015	24.519	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.823	0.904	22.337	-0.128	-0.128	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.024	0.013	27.181	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.005	-0.005	30.284	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.044	0.004	33.700	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.022	-0.007	35.452	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.866	0.932	39.169	-0.035	-0.035	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.008	0.007	41.139	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.025	-0.018	43.520	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.035	0.042	42.752	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.863	-0.931	44.920	0.030	0.030	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.076	-0.054	40.445	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.008	0.009	36.804	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.028	-0.006	36.251	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.024	0.010	31.182	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.078	-0.064	32.203	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.052	0.032	29.592	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.793	0.897	21.040	-0.089	-0.089	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.015	-0.011	22.544	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.068	-0.036	22.233	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.020	-0.006	19.568	0.013	0.013	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.036	-0.021	21.982	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.097	0.057	23.713	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.069	-0.031	21.658	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.772	0.855	22.637	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.009	0.003	19.823	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.011	0.005	23.139	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.017	0.002	25.864	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.020	-0.001	27.832	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.000	-0.005	30.841	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.027	-0.002	34.239	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.009	0.004	37.953	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.011	-0.002	41.001	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.050	0.019	44.828	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.022	0.014	47.855	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.075	-0.040	50.709	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.025	0.001	46.010	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.025	-0.026	44.366	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.852	-0.904	41.112	0.028	0.028	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.039	-0.011	37.237	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.841	0.915	35.809	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	157	TRP	0	0.001	0.004	30.273	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.010	0.008	29.432	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.787	-0.878	27.497	0.050	0.050	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.030	0.007	24.134	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.018	-0.003	23.463	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.812	-0.872	21.799	0.099	0.099	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.021	0.010	18.867	0.015	0.015	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.032	0.014	19.413	0.014	0.014	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.853	-0.899	21.201	0.142	0.142	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.066	-0.056	23.718	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.023	-0.029	23.198	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.008	0.008	28.776	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.836	-0.914	31.595	0.042	0.042	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.007	0.010	32.572	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.043	-0.036	32.882	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.037	-0.024	34.690	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.052	-0.015	33.802	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.004	-0.013	37.812	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.005	-0.037	41.338	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.006	0.004	44.155	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.017	0.002	47.479	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.029	-0.006	46.473	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.037	0.026	45.693	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.043	-0.022	41.089	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.005	0.004	39.877	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.761	-0.850	36.122	0.044	0.044	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.017	-0.023	34.273	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.024	0.013	29.560	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.068	0.008	29.136	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.032	-0.014	25.563	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.051	0.033	24.307	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.063	-0.034	25.601	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.001	-0.006	25.403	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.913	-0.951	24.937	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.008	0.018	26.813	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.020	-0.004	29.199	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.010	-0.007	28.296	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.016	0.005	30.605	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.021	-0.001	31.530	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.030	-0.021	33.833	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.019	0.021	35.174	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.808	0.893	37.927	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.016	-0.001	40.219	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.026	0.019	43.894	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.018	-0.006	44.084	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.064	0.039	43.797	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.076	-0.019	44.428	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.032	0.013	47.813	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.046	-0.008	45.957	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.058	-0.034	44.109	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.031	0.021	37.530	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.775	0.863	40.834	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.006	-0.009	36.867	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.012	0.002	37.202	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.028	-0.006	34.340	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.054	0.040	33.507	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.014	-0.028	33.504	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.799	-0.869	32.991	0.012	0.012	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.825	-0.933	27.469	0.030	0.030	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.032	0.018	30.402	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.031	0.018	33.026	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.096	-0.079	35.634	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	TRP	0	0.037	0.004	32.645	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.055	-0.025	38.984	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.791	-0.867	40.171	0.019	0.019	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.002	-0.013	38.027	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.018	0.022	42.402	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.015	-0.004	42.573	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.008	0.026	38.351	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.055	-0.030	41.237	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.040	0.009	41.759	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.021	-0.008	43.683	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.018	-0.019	45.507	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.062	0.039	44.534	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.724	-0.835	42.517	0.026	0.026	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.008	-0.005	45.583	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.007	0.004	49.420	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.797	-0.893	45.560	0.025	0.025	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.010	-0.017	44.060	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.047	-0.005	40.849	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.034	-0.037	38.234	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.018	0.008	34.235	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	PRO	0	-0.026	0.007	34.210	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.026	0.010	28.947	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.018	0.020	29.260	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.035	-0.026	25.239	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.024	0.014	23.210	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.035	-0.011	23.728	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.021	0.011	20.089	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.004	0.002	25.693	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.828	-0.886	26.537	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.036	-0.013	27.184	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.017	-0.003	25.914	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.069	-0.052	26.846	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.031	0.035	27.396	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	HIS	0	-0.032	-0.040	28.292	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.001	0.006	28.361	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.029	-0.023	28.520	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.003	0.009	30.181	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.004	0.000	29.355	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.008	-0.021	32.370	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	THR	0	0.006	0.014	35.379	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.035	-0.033	37.827	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.904	0.944	39.351	-0.041	-0.041	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.001	0.019	43.743	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.004	-0.004	43.113	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	HIS	0	-0.011	0.011	42.868	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.018	-0.003	38.848	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.038	0.002	34.048	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.002	-0.024	36.515	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	TYR	0	0.025	0.006	32.644	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.782	0.878	34.536	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.002	0.000	32.000	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	ILE	0	0.044	0.029	33.360	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.012	0.015	33.129	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.035	0.018	29.237	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.027	0.005	33.046	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.871	0.942	35.958	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.042	0.024	34.397	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.016	0.009	33.925	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.042	-0.016	36.645	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.004	-0.006	39.866	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.005	0.002	39.762	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	SER	0	0.003	0.002	41.246	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.017	-0.027	40.696	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	TRP	0	-0.046	-0.013	33.591	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	THR	0	0.024	0.000	36.297	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.808	-0.889	39.330	0.015	0.015	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.814	0.910	38.862	-0.024	-0.024	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.016	0.011	35.685	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.039	-0.017	36.464	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.007	-0.009	32.135	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	TYR	0	-0.004	-0.015	31.350	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.011	0.035	35.482	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.004	-0.022	37.480	0.003	0.003	0.000	0.000	0.000	0.000
292	A	292	PRO	0	0.038	0.025	39.165	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.033	0.030	41.564	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.017	-0.006	41.663	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.031	-0.036	37.518	0.004	0.004	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.015	0.005	35.893	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.041	-0.054	32.439	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	THR	0	0.004	0.000	30.196	0.004	0.004	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.020	0.011	25.431	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	GLN	0	-0.040	-0.049	24.133	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.035	0.036	17.601	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.012	-0.010	19.024	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.063	0.040	14.702	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.016	-0.005	16.222	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.031	0.021	17.683	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.930	0.949	19.314	0.018	0.018	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.810	0.889	19.920	-0.078	-0.078	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.038	0.023	20.999	0.006	0.006	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.026	-0.009	18.929	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.024	-0.002	22.988	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	ASN	0	0.035	0.010	25.641	0.007	0.007	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.027	-0.007	27.368	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	313	PHE	0	0.018	0.029	28.372	0.005	0.005	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.818	0.893	33.194	-0.059	-0.059	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.786	-0.875	36.505	0.047	0.047	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.063	-0.039	38.465	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	SER	0	-0.006	-0.014	41.246	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.033	0.016	42.983	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	THR	0	0.001	0.003	43.658	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.020	0.016	40.137	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.019	-0.036	36.120	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.029	0.022	33.598	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.018	0.030	28.763	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.005	-0.022	30.366	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	GLN	0	0.012	-0.001	25.017	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	PHE	0	-0.012	-0.012	26.896	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.724	-0.826	24.399	0.089	0.089	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.008	0.006	26.253	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	329	TYR	0	-0.050	-0.051	26.309	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.003	-0.002	26.790	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.008	0.016	29.449	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	GLY	0	-0.001	0.000	30.050	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.007	0.009	30.585	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	PRO	0	-0.013	0.004	33.040	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.741	-0.847	33.064	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	336	PHE	0	-0.016	-0.011	35.659	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	GLU	-1	-0.827	-0.913	38.079	0.007	0.007	0.000	0.000	0.000	0.000
338	A	338	SER	0	-0.047	-0.021	41.570	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.858	-0.927	44.643	0.008	0.008	0.000	0.000	0.000	0.000
340	A	340	TRP	0	-0.025	-0.009	46.374	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	341	PHE	0	0.001	0.001	48.961	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	SER	0	0.001	0.006	52.323	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	VAL	0	-0.036	-0.017	54.578	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	SER	0	-0.006	-0.027	57.423	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	SER	0	0.061	0.046	60.172	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	ASN	0	-0.109	-0.050	62.278	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	SER	0	0.012	0.016	60.247	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.037	-0.018	56.519	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	TYR	0	0.031	0.019	53.930	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	THR	0	-0.026	-0.035	51.906	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.001	0.008	47.535	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	SER	0	-0.002	-0.004	46.718	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	HIS	0	-0.028	-0.023	42.262	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.014	0.009	41.408	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.012	0.000	37.182	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	GLN	0	-0.014	-0.009	32.996	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.883	0.929	36.218	0.023	0.023	0.000	0.000	0.000	0.000
358	A	358	SER	0	0.025	0.018	39.535	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	PRO	0	0.008	0.021	39.181	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.904	0.939	33.508	0.030	0.030	0.000	0.000	0.000	0.000
361	A	361	ARG	1	0.760	0.852	33.173	0.013	0.013	0.000	0.000	0.000	0.000
362	A	362	VAL	0	0.027	0.001	40.357	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.002	0.012	41.653	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	VAL	0	0.018	0.008	44.194	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.817	-0.875	44.047	0.008	0.008	0.000	0.000	0.000	0.000
366	A	366	PHE	0	0.018	-0.007	48.345	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.042	0.030	50.662	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	ARG	1	0.953	0.964	52.710	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	369	SER	0	0.004	-0.002	53.211	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	SER	0	0.053	0.026	50.866	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	SER	0	-0.004	0.008	48.866	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	PRO	0	-0.040	0.001	47.987	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	SER	0	0.011	0.001	48.059	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.029	-0.019	47.709	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	TRP	0	-0.027	-0.027	42.884	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	ASN	0	-0.012	0.006	48.705	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	ILE	0	0.040	0.016	45.166	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	VAL	0	-0.034	-0.008	48.831	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	MET	0	-0.004	-0.010	49.883	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	PRO	0	-0.032	0.008	52.298	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	SER	0	0.024	0.005	55.545	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	TYR	0	-0.018	-0.031	58.225	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	PHE	0	-0.011	-0.020	62.065	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	ASN	0	0.005	0.004	64.954	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	ASP	-1	-0.814	-0.901	68.754	0.002	0.002	0.000	0.000	0.000	0.000
386	A	386	GLY	0	0.037	0.035	71.196	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	GLY	0	-0.016	-0.004	72.114	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	HIS	0	0.011	0.018	68.194	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	LYS	1	0.846	0.914	65.597	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	GLY	0	0.034	0.026	62.124	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	SER	0	-0.069	-0.077	59.385	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	GLY	0	0.042	0.039	55.628	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	ALA	0	0.012	-0.014	53.547	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	GLN	0	0.015	0.013	53.884	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	VAL	0	-0.004	-0.011	48.253	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.818	-0.856	50.933	-0.009	-0.009	0.000	0.000	0.000	0.000
397	A	397	VAL	0	0.024	-0.002	44.355	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	GLY	0	0.049	0.029	47.103	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	SER	0	-0.028	-0.026	44.074	0.001	0.001	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.052	0.029	44.050	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	ASN	0	-0.016	-0.010	46.370	0.002	0.002	0.000	0.000	0.000	0.000
402	A	402	ILE	0	0.021	0.027	43.760	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	ARG	1	0.792	0.852	48.160	0.008	0.008	0.000	0.000	0.000	0.000
404	A	404	LEU	0	0.016	0.009	49.740	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	GLY	0	0.035	0.020	53.578	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	THR	0	-0.028	-0.027	56.542	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.003	0.005	58.422	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	ALA	0	-0.018	-0.012	60.857	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	ALA	0	-0.045	-0.016	61.439	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	VAL	0	0.004	0.010	56.885	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	TRP	0	-0.011	-0.011	52.816	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	GLY	0	0.081	0.061	57.379	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	THR	0	-0.080	-0.065	59.176	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	GLY	0	0.003	0.003	61.495	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	TYR	0	-0.031	-0.009	61.470	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	PHE	0	0.005	0.001	56.988	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	GLY	0	0.025	0.003	58.488	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	GLY	0	-0.020	-0.005	56.782	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	ILE	0	0.020	-0.002	52.587	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	ASP	-1	-0.743	-0.837	56.798	0.004	0.004	0.000	0.000	0.000	0.000
421	A	421	ASN	0	-0.005	0.021	59.119	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	SER	0	0.042	0.015	62.157	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	ALA	0	0.034	0.005	64.518	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	THR	0	-0.019	-0.018	64.783	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	THR	0	-0.029	-0.022	59.971	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	ARG	1	0.777	0.910	60.384	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	427	LEU	0	-0.022	-0.014	58.651	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	ALA	0	0.053	0.023	60.838	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	THR	0	-0.021	-0.018	60.409	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	GLY	0	-0.010	-0.003	57.282	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	TYR	0	-0.004	0.006	52.498	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	TYR	0	-0.025	-0.041	50.940	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	ARG	1	0.816	0.905	43.618	-0.009	-0.009	0.000	0.000	0.000	0.000
434	A	434	VAL	0	-0.012	-0.007	44.532	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	435	ARG	1	0.771	0.872	40.018	-0.009	-0.009	0.000	0.000	0.000	0.000
436	A	436	ALA	0	0.013	0.000	40.140	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	437	TRP	0	0.007	-0.007	34.312	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	ILE	0	-0.013	-0.006	33.887	-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:1:MET)