FMO DATABASE

FMODB ID: K9293

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:

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	438
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7347483.065789
FMO2-HF: Nuclear repulsion	7183986.037505
FMO2-HF: Total energy	-163497.028283
FMO2-MP2: Total energy	-163982.856154

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.
0.823	2.391	-0.018	-0.606	-0.944	0.002

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 : 0.002 / q_NPA : -0.014

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	0.043	0.011	3.796	-0.452	1.116	-0.018	-0.606	-0.944	0.002
4	A	4	TYR	0	-0.037	-0.016	5.734	0.385	0.385	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.088	-0.034	7.161	0.142	0.142	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.911	-0.952	8.709	0.173	0.173	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.021	0.000	10.312	0.058	0.058	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.015	0.005	12.917	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.015	-0.007	14.912	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.942	0.955	19.183	-0.113	-0.113	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.018	0.001	22.274	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.038	-0.020	25.038	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.017	-0.009	28.360	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.814	0.928	25.199	-0.114	-0.114	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.051	0.007	28.574	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.012	0.023	26.939	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.015	-0.043	30.079	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.832	-0.920	31.386	0.080	0.080	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.046	-0.016	35.315	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.000	0.017	35.388	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.076	-0.061	37.846	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.786	-0.861	32.398	0.070	0.070	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.004	-0.005	33.611	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.023	-0.027	32.819	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.068	0.037	29.060	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.054	-0.025	24.832	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.015	0.007	21.650	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.828	-0.925	18.447	0.115	0.115	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.056	-0.029	13.749	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.023	0.033	13.137	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.053	0.006	8.537	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.908	-0.942	8.386	0.452	0.452	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.016	0.008	9.458	0.066	0.066	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.015	-0.017	11.901	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.002	-0.004	14.997	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.013	-0.034	17.263	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.026	-0.015	20.434	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.005	0.020	22.974	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.034	-0.044	25.536	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.843	0.935	29.263	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.754	0.848	31.763	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.043	-0.025	34.177	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.058	-0.061	37.934	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.778	-0.882	40.950	0.035	0.035	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.919	0.963	40.793	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.058	-0.029	42.002	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.010	0.015	43.181	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.008	0.005	43.054	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.094	-0.039	42.173	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.747	-0.862	40.380	0.045	0.045	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.003	0.005	37.169	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.858	0.937	33.432	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.015	0.013	28.074	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.030	-0.012	28.285	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.059	0.022	18.886	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.015	0.009	24.079	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	LYS	1	1.002	0.998	15.026	-0.282	-0.282	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.023	-0.002	20.209	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.902	-0.963	19.019	0.226	0.226	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.010	0.007	19.964	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.075	-0.037	21.886	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.028	0.004	23.827	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	63	TRP	0	-0.031	-0.008	22.629	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.029	0.025	22.796	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.029	0.011	25.167	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.034	-0.026	26.520	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.001	0.017	24.118	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.041	-0.034	26.645	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.030	0.001	25.102	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.000	-0.006	27.445	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.000	-0.015	30.779	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.002	0.000	34.242	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.008	0.013	37.541	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.017	-0.015	41.045	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.012	-0.006	37.812	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.696	-0.828	39.302	0.046	0.046	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.022	-0.012	33.734	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.780	0.871	36.077	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.789	-0.906	33.281	0.055	0.055	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.042	-0.009	27.578	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.021	-0.001	28.358	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.021	-0.008	24.533	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.029	0.005	21.277	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.041	-0.016	14.505	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.046	0.000	16.290	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.012	-0.009	14.104	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.019	-0.011	11.815	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.010	0.012	11.141	0.037	0.037	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.714	0.848	12.368	-0.136	-0.136	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.040	-0.008	15.568	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.007	-0.008	18.456	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.012	0.004	21.915	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.004	-0.002	25.176	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.034	-0.018	28.574	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.028	0.001	32.076	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.030	-0.002	35.675	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.011	-0.014	38.114	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.799	-0.909	41.242	0.037	0.037	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.034	-0.015	39.832	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.023	0.013	40.617	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.951	-0.978	37.387	0.039	0.039	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.024	0.001	31.820	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.893	0.962	31.810	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.034	0.009	25.743	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.021	-0.022	25.717	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.025	0.010	20.390	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.013	0.011	18.845	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.770	-0.875	15.134	0.164	0.164	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.808	-0.873	14.040	0.160	0.160	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.034	-0.033	13.181	0.017	0.017	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.035	0.011	15.699	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.079	-0.009	18.031	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.094	-0.084	19.814	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.001	-0.008	21.030	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.017	-0.008	22.767	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.059	-0.031	24.961	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.921	0.958	22.502	-0.088	-0.088	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.033	0.019	27.250	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.019	0.001	30.263	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.059	-0.009	33.646	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.040	0.012	35.434	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.904	0.952	39.183	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.000	0.001	41.294	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.025	-0.022	43.760	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.013	0.023	42.653	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.854	-0.926	44.749	0.027	0.027	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.064	-0.047	40.709	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.042	0.030	36.833	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.035	-0.016	36.273	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.027	0.014	31.255	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.072	-0.065	32.142	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.035	0.024	29.754	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.828	0.929	21.934	-0.092	-0.092	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.000	-0.012	22.224	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.066	-0.031	22.434	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.007	-0.009	19.402	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.012	-0.006	22.048	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.081	0.043	23.276	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.048	-0.020	21.365	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.776	0.869	22.447	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.011	0.036	19.969	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.014	-0.010	23.034	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.009	0.002	25.809	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.018	-0.011	27.850	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.014	0.012	31.079	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.008	0.023	34.369	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.000	-0.003	37.996	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.003	-0.002	40.995	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.051	0.021	44.767	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.017	-0.008	47.643	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.056	-0.030	50.483	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.048	-0.014	46.297	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.008	0.003	44.185	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.839	-0.905	41.026	0.029	0.029	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.051	-0.007	37.065	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.901	0.949	35.873	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	157	TRP	0	0.013	0.011	30.116	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.012	0.022	29.452	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.743	-0.884	27.155	0.056	0.056	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.011	0.015	23.902	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.024	0.003	23.684	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.822	-0.870	21.688	0.085	0.085	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.011	0.000	18.724	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.032	0.003	19.376	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.914	-0.937	21.179	0.096	0.096	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.096	-0.089	23.621	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.031	-0.032	23.411	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.010	0.004	28.769	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.935	-0.974	31.429	0.040	0.040	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.007	32.258	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.053	-0.020	32.761	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.009	-0.006	34.673	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.051	-0.020	33.792	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.011	-0.010	37.772	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.002	-0.033	41.233	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.016	-0.001	44.274	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.007	-0.006	47.503	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.037	-0.008	45.991	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.027	0.013	45.605	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.027	-0.010	40.912	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.029	0.025	39.755	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.779	-0.874	35.844	0.045	0.045	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.004	-0.012	34.157	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.008	0.016	30.126	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.036	0.001	29.208	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.046	-0.027	25.342	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.033	0.018	24.363	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.063	-0.044	25.465	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.008	-0.006	24.941	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.958	-0.983	25.065	0.027	0.027	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.053	0.049	26.905	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.025	-0.009	29.314	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.042	-0.008	28.524	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.018	-0.001	30.604	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.024	0.004	31.626	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.019	-0.008	34.063	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.005	0.004	35.414	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.814	0.914	38.031	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.025	-0.002	40.141	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.023	0.020	43.779	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.001	-0.017	43.895	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.074	0.035	43.842	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.061	-0.014	44.515	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.021	0.004	47.909	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.029	-0.001	45.901	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.065	-0.032	44.362	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.030	0.018	37.822	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.774	0.876	40.831	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.008	0.000	37.121	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.021	0.006	37.338	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.009	-0.002	34.511	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.018	0.025	33.529	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.001	-0.019	33.501	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.789	-0.864	33.000	0.027	0.027	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.863	-0.956	27.706	0.047	0.047	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.015	-0.019	30.622	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.022	0.010	33.142	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.101	-0.085	35.648	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	TRP	0	0.002	-0.009	32.607	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.023	-0.002	39.028	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.809	-0.884	40.474	0.026	0.026	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.017	-0.025	38.470	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.018	0.022	42.661	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.001	-0.014	42.699	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.026	0.026	38.509	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.064	-0.039	41.446	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.007	-0.004	41.887	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLN	0	0.021	0.027	43.742	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.024	-0.024	45.462	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.033	0.020	44.729	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.757	-0.871	42.877	0.031	0.031	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.004	0.012	45.995	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.006	-0.005	48.942	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.811	-0.917	45.878	0.028	0.028	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.014	-0.010	43.852	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.054	-0.012	40.874	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.043	-0.040	38.193	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.002	0.001	34.285	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	PRO	0	-0.005	0.018	34.183	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.016	-0.007	28.888	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.006	-0.005	29.083	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	SER	0	0.000	0.010	25.131	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.055	0.036	22.951	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.048	-0.018	23.596	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.027	0.001	19.780	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.003	0.001	25.192	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.912	-0.965	26.090	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.036	-0.018	26.696	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.026	-0.008	25.861	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.062	-0.037	26.863	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	PRO	0	-0.002	0.021	27.475	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	HIS	0	0.022	-0.004	28.369	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.000	0.009	28.503	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.028	-0.025	28.575	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.004	0.004	30.122	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.017	-0.018	29.780	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.001	-0.022	32.850	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.001	0.002	35.817	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.022	-0.009	38.081	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.913	0.940	39.283	-0.041	-0.041	0.000	0.000	0.000	0.000
261	A	261	THR	0	0.005	0.028	43.706	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.062	-0.028	43.997	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	HIS	0	-0.006	0.006	42.912	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.006	0.005	39.544	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.007	0.025	33.254	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.020	-0.035	36.649	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	TYR	0	0.027	0.009	32.560	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.814	0.914	34.463	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.013	-0.007	32.357	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	ILE	0	0.059	0.031	33.500	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.000	0.016	33.280	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.049	0.022	29.215	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.023	0.001	32.918	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.899	0.953	35.560	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.043	0.025	34.552	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.010	0.002	33.924	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.044	-0.015	36.734	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.015	-0.015	39.874	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	SER	0	0.016	0.020	39.909	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	SER	0	0.010	0.010	41.444	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.021	-0.032	40.788	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	TRP	0	-0.045	-0.008	34.170	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	THR	0	0.016	0.006	36.391	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.973	-0.992	39.398	0.026	0.026	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.883	0.950	38.705	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.023	0.012	35.702	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.044	-0.022	36.574	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.009	-0.007	32.380	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	TYR	0	-0.010	-0.021	31.840	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	SER	0	-0.003	0.028	35.726	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.022	-0.017	37.523	0.003	0.003	0.000	0.000	0.000	0.000
292	A	292	PRO	0	0.011	0.014	39.362	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.047	0.046	41.684	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.022	0.006	41.909	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.017	-0.023	37.595	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.022	0.001	35.740	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.071	-0.079	32.567	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.002	-0.025	30.095	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.004	0.024	25.274	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	GLN	0	-0.011	-0.018	24.201	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.043	0.046	17.640	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.020	-0.011	19.592	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.047	0.025	15.201	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.028	-0.003	16.419	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.030	0.015	17.888	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.929	0.957	19.303	-0.030	-0.030	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.822	0.922	20.185	-0.100	-0.100	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.022	0.020	21.331	0.007	0.007	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.008	0.006	19.055	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.022	-0.007	23.289	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	ASN	0	0.078	0.034	26.030	0.007	0.007	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.031	-0.001	27.749	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	313	PHE	0	0.003	0.035	29.048	0.004	0.004	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.839	0.907	33.524	-0.056	-0.056	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.777	-0.878	36.783	0.043	0.043	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.060	-0.031	38.898	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	SER	0	-0.028	0.000	41.530	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.027	0.013	43.126	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	THR	0	0.004	-0.009	43.443	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.004	0.008	40.242	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.002	-0.039	36.197	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.019	0.024	33.785	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	ALA	0	-0.010	0.009	29.079	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.018	-0.021	30.662	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	GLN	0	0.031	-0.003	25.104	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	PHE	0	-0.019	-0.016	27.166	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.769	-0.861	24.214	0.102	0.102	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.007	0.014	26.638	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	329	TYR	0	-0.087	-0.070	26.357	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.033	0.011	27.172	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	331	GLY	0	-0.010	0.013	29.613	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.000	-0.005	29.951	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.006	0.005	30.606	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	PRO	0	-0.021	-0.003	33.131	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.773	-0.878	33.657	0.011	0.011	0.000	0.000	0.000	0.000
336	A	336	PHE	0	0.000	-0.010	36.083	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	GLU	-1	-0.839	-0.932	38.337	0.021	0.021	0.000	0.000	0.000	0.000
338	A	338	SER	0	-0.044	0.011	41.847	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.881	-0.934	44.759	0.019	0.019	0.000	0.000	0.000	0.000
340	A	340	TRP	0	-0.045	-0.045	46.477	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	PHE	0	-0.002	-0.007	49.122	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.003	-0.003	52.386	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	VAL	0	-0.045	-0.014	54.506	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	SER	0	-0.001	-0.025	57.345	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	SER	0	0.058	0.041	60.230	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	ASN	0	-0.086	-0.035	62.262	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	SER	0	-0.005	0.002	59.949	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.016	-0.012	56.260	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	TYR	0	0.011	0.019	53.641	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	THR	0	0.004	-0.011	52.141	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.011	-0.002	47.813	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	SER	0	0.040	0.029	46.674	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	HIS	0	-0.037	-0.026	42.396	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.019	0.010	41.647	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.024	-0.007	37.487	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	GLN	0	-0.004	0.000	33.365	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.892	0.936	35.979	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	SER	0	0.010	0.007	39.220	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	PRO	0	0.019	0.028	39.266	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.904	0.931	33.917	0.002	0.002	0.000	0.000	0.000	0.000
361	A	361	ARG	1	0.880	0.948	33.639	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	362	VAL	0	0.039	0.012	40.618	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	VAL	0	0.003	0.017	41.636	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	VAL	0	0.018	0.012	44.341	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.865	-0.930	44.498	0.018	0.018	0.000	0.000	0.000	0.000
366	A	366	PHE	0	0.001	-0.006	48.527	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.036	0.028	50.583	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	ARG	1	0.949	0.962	52.651	-0.014	-0.014	0.000	0.000	0.000	0.000
369	A	369	SER	0	0.018	0.003	53.316	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	SER	0	0.046	0.026	51.069	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	SER	0	-0.003	0.004	49.041	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	PRO	0	-0.063	-0.014	48.336	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	SER	0	0.033	0.016	48.130	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.027	-0.014	47.701	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	TRP	0	-0.002	-0.010	43.343	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	ASN	0	-0.014	0.000	49.085	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	ILE	0	0.056	0.029	45.382	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	VAL	0	-0.054	-0.025	49.004	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	MET	0	-0.014	-0.013	49.230	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	PRO	0	-0.047	-0.006	52.458	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	SER	0	0.070	0.029	55.694	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	TYR	0	-0.042	-0.058	58.262	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	PHE	0	-0.020	-0.015	62.059	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ASN	0	-0.017	0.002	64.988	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	ASP	-1	-0.859	-0.940	68.760	0.007	0.007	0.000	0.000	0.000	0.000
386	A	386	GLY	0	0.023	0.018	70.992	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	GLY	0	-0.019	-0.007	72.051	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	HIS	0	0.018	0.016	68.184	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	LYS	1	0.857	0.936	65.579	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	390	GLY	0	0.036	0.032	61.992	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	SER	0	-0.061	-0.074	59.394	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	GLY	0	0.025	0.024	55.982	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	ALA	0	0.009	-0.023	53.414	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	GLN	0	-0.001	0.011	53.822	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	VAL	0	0.001	-0.013	48.196	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.821	-0.874	51.063	0.003	0.003	0.000	0.000	0.000	0.000
397	A	397	VAL	0	0.006	-0.006	44.409	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	GLY	0	0.064	0.032	46.923	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	SER	0	-0.046	-0.036	43.942	0.001	0.001	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.014	0.018	44.182	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	ASN	0	0.036	0.000	46.239	0.001	0.001	0.000	0.000	0.000	0.000
402	A	402	ILE	0	-0.011	0.017	43.920	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	ARG	1	0.808	0.872	48.322	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	404	LEU	0	0.006	0.000	49.573	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	GLY	0	0.035	0.025	53.490	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	THR	0	-0.015	-0.020	56.525	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.005	0.012	58.412	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	ALA	0	-0.019	-0.014	61.132	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	ALA	0	-0.019	0.002	61.489	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	VAL	0	-0.004	-0.005	57.050	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	TRP	0	0.018	0.007	53.220	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	GLY	0	0.077	0.061	57.534	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	THR	0	-0.087	-0.048	59.325	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	GLY	0	-0.013	0.004	61.458	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	TYR	0	-0.044	-0.020	61.584	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	PHE	0	0.010	0.006	57.011	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	GLY	0	0.020	-0.003	58.694	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	GLY	0	-0.019	-0.008	57.143	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	ILE	0	0.027	0.006	52.812	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	ASP	-1	-0.726	-0.847	56.924	0.011	0.011	0.000	0.000	0.000	0.000
421	A	421	ASN	0	-0.025	0.022	59.230	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	SER	0	0.062	0.030	62.301	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	ALA	0	0.043	0.014	64.436	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	THR	0	-0.008	-0.037	64.709	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	THR	0	-0.056	-0.012	60.248	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	ARG	1	0.831	0.934	60.740	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	427	LEU	0	-0.017	-0.011	58.556	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	ALA	0	0.060	0.028	61.139	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	THR	0	-0.030	-0.018	60.408	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	GLY	0	-0.008	-0.010	57.228	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	TYR	0	-0.006	0.005	52.505	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	TYR	0	-0.008	-0.035	50.911	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	ARG	1	0.897	0.963	43.769	-0.019	-0.019	0.000	0.000	0.000	0.000
434	A	434	VAL	0	-0.013	-0.010	44.852	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	ARG	1	0.865	0.939	39.973	-0.020	-0.020	0.000	0.000	0.000	0.000
436	A	436	ALA	0	0.005	-0.008	40.538	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	437	TRP	0	-0.023	-0.010	34.472	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	ILE	0	0.004	0.000	33.981	-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)