FMO DATABASE

FMODB ID: N15JQ

Calculation Name: 4CMR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CMR

Chain ID: A

ChEMBL ID:

UniProt ID: I3RE04

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	596
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15191469.227697
FMO2-HF: Nuclear repulsion	14945423.310796
FMO2-HF: Total energy	-246045.9169
FMO2-MP2: Total energy	-246765.698598

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.
-25.183	-11.468	19.879	-12.534	-21.058	-0.088

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 : -0.047 / q_NPA : -0.018

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	MET	0	-0.056	-0.012	2.237	-0.880	2.569	4.678	-2.641	-5.487	0.007
4	A	4	LYS	1	0.825	0.927	3.221	3.772	4.508	0.091	-0.241	-0.586	-0.003
5	A	5	PHE	0	0.026	0.001	5.983	0.587	0.587	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.008	-0.020	8.397	-0.109	-0.109	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.019	-0.009	12.091	0.092	0.092	0.000	0.000	0.000	0.000
8	A	8	HIS	1	0.790	0.892	15.497	0.063	0.063	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.027	0.005	18.431	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	HIS	1	0.826	0.895	22.081	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.040	0.035	25.681	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.049	-0.071	28.631	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.018	-0.003	32.043	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.007	-0.004	35.423	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.029	0.021	38.378	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.773	-0.876	40.658	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.038	-0.003	43.639	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.030	-0.011	46.349	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.053	-0.073	49.464	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.009	0.012	49.278	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.002	-0.013	51.952	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.781	-0.868	54.188	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.018	-0.023	55.524	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.018	0.015	56.552	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.045	0.018	52.818	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	TRP	0	0.025	0.020	52.262	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.884	-0.931	50.570	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.004	0.021	45.843	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.038	-0.007	45.691	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.940	0.965	47.892	0.021	0.021	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.052	0.019	43.840	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.010	0.012	50.259	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.797	-0.864	44.845	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.851	0.902	44.991	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.071	-0.024	47.075	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.018	-0.003	44.679	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.036	-0.005	44.586	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.037	0.032	38.991	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.047	-0.017	38.936	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.019	0.015	33.295	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.951	-0.972	33.079	0.100	0.100	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.010	-0.012	28.945	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.769	0.837	24.531	-0.129	-0.129	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.830	-0.912	29.637	0.156	0.156	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.897	-0.910	33.148	0.064	0.064	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.790	-0.889	34.831	0.061	0.061	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.015	0.012	34.127	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.879	0.932	37.256	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.006	0.002	40.700	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.934	0.955	42.184	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.020	-0.011	42.450	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	TRP	0	0.091	0.049	33.844	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.016	-0.030	37.869	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.807	0.860	37.731	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.015	0.004	37.797	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	MET	0	0.036	0.016	32.141	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.040	-0.020	33.463	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.848	0.914	34.560	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.021	0.013	31.438	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.008	-0.040	29.517	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.794	-0.844	29.242	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.027	-0.043	28.777	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.012	0.000	24.388	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.779	-0.869	24.608	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.776	-0.852	25.133	0.073	0.073	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.015	-0.032	21.040	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.048	-0.035	20.600	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.780	0.877	20.418	0.031	0.031	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.067	-0.017	20.502	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.062	-0.018	15.571	0.033	0.033	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.817	-0.890	13.248	-0.182	-0.182	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.911	-0.950	15.665	-0.286	-0.286	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.003	0.005	15.959	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.013	0.011	13.278	-0.062	-0.062	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.002	0.002	13.501	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.011	0.007	16.215	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.001	-0.004	19.368	0.035	0.035	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.777	-0.848	22.798	-0.086	-0.086	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.073	0.026	26.202	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.783	-0.842	29.637	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.006	0.004	32.604	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.047	-0.003	35.347	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.006	-0.020	33.068	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.023	0.016	31.816	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.018	-0.019	34.900	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.055	-0.025	38.155	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.029	-0.012	33.733	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.004	0.017	37.187	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.926	0.974	39.117	0.024	0.024	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.089	-0.036	39.998	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.812	0.893	37.730	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.136	0.070	37.494	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.805	0.895	34.895	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.002	0.005	32.503	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.014	-0.026	32.701	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.049	0.023	33.048	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	GLH	0	-0.051	-0.053	30.352	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.021	0.012	28.562	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.035	-0.011	28.324	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.792	-0.879	28.954	-0.071	-0.071	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.035	-0.038	23.698	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.057	-0.030	24.294	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.923	-0.981	25.861	-0.122	-0.122	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.116	-0.068	24.633	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.001	0.011	19.378	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.040	-0.023	19.506	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.834	-0.936	19.382	-0.270	-0.270	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.051	-0.014	21.058	0.020	0.020	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.072	-0.031	22.518	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.009	0.010	24.751	0.018	0.018	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.052	-0.042	27.831	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.001	0.003	30.171	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.013	0.003	33.711	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.019	-0.001	36.718	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	HIS	0	0.011	0.024	31.119	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.035	0.034	35.077	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.014	-0.015	33.762	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.014	0.031	34.412	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.009	0.014	33.810	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.066	-0.041	37.028	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.010	0.016	39.466	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.046	-0.049	41.412	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	HIS	1	0.850	0.905	40.816	0.065	0.065	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.091	0.053	42.193	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.692	-0.808	42.608	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.002	0.000	37.486	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.821	-0.887	38.519	-0.079	-0.079	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.024	0.019	39.920	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.002	-0.001	37.743	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.011	-0.009	35.413	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.944	0.975	35.649	0.090	0.090	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.008	0.008	37.675	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.046	-0.047	32.944	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.002	-0.015	29.841	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.788	-0.849	34.097	-0.086	-0.086	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.032	0.022	33.920	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.025	-0.020	28.128	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.003	0.021	31.758	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.020	0.005	32.931	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.022	0.030	28.136	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.025	-0.020	27.628	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.026	0.028	29.354	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.953	0.958	28.866	0.205	0.205	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.852	0.968	23.561	0.217	0.217	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.009	0.003	24.972	0.017	0.017	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.002	-0.005	22.136	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.037	0.016	24.059	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.003	0.006	21.350	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.002	-0.014	23.475	0.020	0.020	0.000	0.000	0.000	0.000
150	A	150	TRP	0	0.020	0.021	22.090	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.026	0.014	26.380	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.055	0.024	28.375	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.781	-0.894	28.662	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.010	-0.016	23.909	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.017	-0.001	27.404	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.001	0.015	27.560	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.004	-0.009	30.729	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.903	0.946	32.446	0.110	0.110	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.866	-0.923	33.466	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.024	-0.011	33.214	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.015	0.012	30.408	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.874	0.942	32.229	0.088	0.088	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.031	0.004	34.935	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.002	-0.001	30.646	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.017	-0.040	30.160	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.053	-0.041	32.827	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.046	-0.011	35.317	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.034	-0.016	30.950	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.859	-0.924	33.715	-0.138	-0.138	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.787	0.905	28.448	0.174	0.174	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.807	-0.902	25.609	-0.260	-0.260	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.012	0.002	26.192	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.012	-0.007	19.592	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.006	0.001	22.998	0.018	0.018	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.026	-0.005	19.097	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.019	-0.009	20.983	0.021	0.021	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.707	-0.826	20.261	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.764	-0.868	15.314	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.758	0.856	19.256	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.006	-0.008	22.156	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.002	0.016	18.441	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.002	-0.005	23.676	0.017	0.017	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.023	-0.019	25.707	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.008	0.007	21.117	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.023	-0.011	19.187	0.013	0.013	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.060	0.022	15.758	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.009	-0.016	14.490	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.008	0.003	14.738	-0.030	-0.030	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.035	0.023	16.948	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.806	0.880	11.476	0.021	0.021	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.011	-0.009	8.605	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.015	0.026	11.350	-0.198	-0.198	0.000	0.000	0.000	0.000
193	A	193	CYS	0	-0.106	-0.049	13.804	0.084	0.084	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.001	0.005	16.278	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.815	0.905	19.466	0.280	0.280	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.020	0.005	23.102	0.017	0.017	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.009	0.001	26.265	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	CYS	0	-0.014	-0.004	30.038	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.815	-0.905	32.297	-0.102	-0.102	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.008	0.002	34.842	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.858	0.930	31.799	0.143	0.143	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.068	-0.060	27.657	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.026	0.020	26.251	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.047	0.002	20.211	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.068	-0.027	20.947	0.032	0.032	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.057	0.022	13.979	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.001	-0.002	17.419	0.030	0.030	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.722	0.846	16.395	-0.046	-0.046	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.047	0.021	10.926	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.063	-0.035	15.427	0.043	0.043	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.050	0.033	12.882	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.014	0.003	10.867	0.020	0.020	0.000	0.000	0.000	0.000
213	A	213	SER	0	0.021	-0.002	15.091	0.018	0.018	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.815	-0.890	17.302	0.089	0.089	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.009	0.002	16.791	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.003	0.002	16.771	0.025	0.025	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.033	-0.012	18.633	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.011	-0.016	21.963	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.047	-0.024	21.410	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.003	0.003	20.590	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.011	0.010	14.842	0.015	0.015	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.816	-0.898	16.758	0.566	0.566	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.049	0.019	14.247	0.029	0.029	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.830	-0.888	10.707	1.673	1.673	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.010	-0.004	11.962	0.138	0.138	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.013	-0.012	12.313	0.023	0.023	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.008	-0.010	8.123	0.061	0.061	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.834	0.904	7.704	-0.605	-0.605	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.024	-0.014	7.765	-0.043	-0.043	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.011	0.011	5.891	-0.222	-0.222	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.049	0.006	3.417	-0.666	-0.198	0.038	-0.115	-0.391	0.000
232	A	232	GLU	-1	-0.846	-0.887	2.861	-1.001	0.377	0.262	-0.728	-0.911	-0.009
233	A	233	GLY	0	-0.036	-0.018	5.490	-0.308	-0.308	0.000	0.000	0.000	0.000
234	A	234	CYS	0	-0.090	-0.038	6.202	-0.138	-0.138	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.005	0.008	2.783	-0.845	-0.309	0.395	-0.152	-0.780	0.000
236	A	236	ASP	-1	-0.784	-0.881	4.598	-0.541	-0.473	-0.001	-0.008	-0.059	0.000
237	A	237	VAL	0	-0.001	-0.020	6.541	-0.225	-0.225	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.004	0.007	7.657	0.036	0.036	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.924	0.971	7.775	0.831	0.831	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.714	-0.839	2.601	-10.734	-6.499	2.013	-2.824	-3.425	-0.035
241	A	241	LYS	1	0.751	0.880	6.130	0.663	0.663	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.931	-0.976	9.216	-0.601	-0.601	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.004	0.020	7.415	0.109	0.109	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.052	-0.030	8.302	0.071	0.071	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.800	-0.910	6.895	-2.496	-2.496	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.078	-0.064	2.835	0.315	1.127	0.066	-0.270	-0.607	0.000
247	A	247	LEU	0	0.002	0.012	7.192	-0.175	-0.175	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.019	-0.012	6.688	0.154	0.154	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.014	0.000	9.555	0.035	0.035	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.018	-0.001	12.318	0.055	0.055	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.039	0.005	15.488	-0.032	-0.032	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.012	0.017	19.208	0.032	0.032	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.810	-0.914	22.107	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.037	0.006	23.595	0.018	0.018	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.723	-0.856	25.315	0.024	0.024	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.060	-0.038	23.159	0.019	0.019	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.007	-0.010	20.442	0.026	0.026	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.017	-0.017	24.174	0.007	0.007	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.015	0.005	25.992	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.041	-0.023	24.519	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.044	0.027	27.115	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.853	0.913	24.792	-0.167	-0.167	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.059	-0.010	22.107	0.057	0.057	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.043	0.023	21.223	0.022	0.022	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.792	-0.890	20.721	0.189	0.189	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.764	0.880	18.757	-0.264	-0.264	0.000	0.000	0.000	0.000
267	A	267	PHE	0	0.019	0.011	15.704	0.076	0.076	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.013	0.013	15.740	0.045	0.045	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.014	0.007	15.499	0.031	0.031	0.000	0.000	0.000	0.000
270	A	270	TRP	0	-0.036	-0.022	10.785	0.020	0.020	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.025	0.013	11.065	0.207	0.207	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.833	-0.891	10.643	0.597	0.597	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.031	0.015	10.396	0.090	0.090	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.021	-0.022	6.671	0.612	0.612	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.845	0.904	5.916	0.547	0.547	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.769	0.859	6.565	-0.765	-0.765	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.739	0.851	3.722	-3.600	-2.993	0.112	-0.159	-0.558	0.001
278	A	278	GLY	0	0.009	0.012	2.597	-0.596	2.183	1.130	-1.626	-2.284	-0.014
279	A	279	ILE	0	-0.051	-0.016	1.940	-11.229	-12.805	11.083	-3.791	-5.715	-0.035
280	A	280	GLU	-1	-0.785	-0.874	3.561	-2.034	-1.811	0.012	0.021	-0.255	0.000
281	A	281	ILE	0	-0.011	-0.017	6.189	0.267	0.267	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.008	0.000	9.000	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.013	0.004	11.565	0.030	0.030	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.044	-0.003	14.552	-0.077	-0.077	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.015	0.020	15.805	-0.040	-0.040	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.775	-0.859	14.807	-0.658	-0.658	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.028	-0.003	9.388	-0.043	-0.043	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.009	-0.010	13.738	-0.041	-0.041	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.718	0.819	15.738	0.693	0.693	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.841	0.933	10.789	1.328	1.328	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.771	0.865	11.225	1.183	1.183	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.015	-0.011	15.818	0.050	0.050	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.064	-0.046	17.880	0.032	0.032	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.102	-0.045	16.648	0.011	0.011	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.800	-0.879	12.869	-0.972	-0.972	0.000	0.000	0.000	0.000
296	A	296	TYR	0	-0.018	-0.034	8.724	-0.131	-0.131	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.870	0.941	11.464	1.095	1.095	0.000	0.000	0.000	0.000
298	A	298	SER	0	0.021	0.004	12.578	-0.137	-0.137	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.002	-0.007	14.025	0.039	0.039	0.000	0.000	0.000	0.000
300	A	300	PRO	0	-0.018	-0.030	16.351	0.027	0.027	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.043	0.033	20.202	0.035	0.035	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.739	-0.827	14.031	-0.851	-0.851	0.000	0.000	0.000	0.000
303	A	304	SER	0	0.007	-0.007	19.846	0.047	0.047	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.736	-0.848	23.392	-0.231	-0.231	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.056	-0.025	23.778	0.021	0.021	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.015	-0.001	16.870	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	308	ARG	1	0.824	0.909	22.088	0.197	0.197	0.000	0.000	0.000	0.000
308	A	309	ILE	0	-0.014	0.011	20.101	0.009	0.009	0.000	0.000	0.000	0.000
309	A	310	ASN	0	-0.043	-0.031	24.112	0.008	0.008	0.000	0.000	0.000	0.000
310	A	311	VAL	0	0.025	0.009	25.218	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.786	0.891	27.019	0.039	0.039	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.812	-0.892	29.562	-0.082	-0.082	0.000	0.000	0.000	0.000
313	A	314	TYR	0	-0.073	-0.059	32.485	0.007	0.007	0.000	0.000	0.000	0.000
314	A	315	SER	0	-0.031	-0.011	27.596	0.006	0.006	0.000	0.000	0.000	0.000
315	A	316	SER	0	-0.011	-0.027	27.771	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	317	TRP	0	0.041	0.024	22.612	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	SER	0	-0.009	-0.012	24.559	0.013	0.013	0.000	0.000	0.000	0.000
318	A	319	ASP	-1	-0.777	-0.885	27.306	0.005	0.005	0.000	0.000	0.000	0.000
319	A	320	TYR	0	-0.046	-0.038	28.657	0.006	0.006	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.002	-0.010	23.143	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.810	-0.876	28.363	0.040	0.040	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.021	-0.012	30.166	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	SER	0	-0.036	-0.029	28.932	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	325	VAL	0	0.004	-0.008	30.987	0.004	0.004	0.000	0.000	0.000	0.000
325	A	326	ASP	-1	-0.805	-0.892	29.613	-0.037	-0.037	0.000	0.000	0.000	0.000
326	A	327	GLY	0	-0.011	0.003	26.304	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.815	0.913	24.892	0.060	0.060	0.000	0.000	0.000	0.000
328	A	329	THR	0	0.002	0.002	25.509	0.007	0.007	0.000	0.000	0.000	0.000
329	A	330	SER	0	-0.044	-0.044	27.986	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.667	-0.806	31.173	-0.029	-0.029	0.000	0.000	0.000	0.000
331	A	332	MET	0	-0.018	0.012	32.084	0.003	0.003	0.000	0.000	0.000	0.000
332	A	333	ARG	1	0.796	0.887	30.267	-0.022	-0.022	0.000	0.000	0.000	0.000
333	A	334	TRP	0	-0.012	-0.002	30.100	0.000	0.000	0.000	0.000	0.000	0.000
334	A	335	THR	0	-0.015	-0.011	37.210	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	GLY	0	0.020	0.014	38.601	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	ILE	0	-0.035	-0.024	39.297	0.003	0.003	0.000	0.000	0.000	0.000
337	A	338	ARG	1	0.775	0.850	35.054	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	339	ARG	1	0.824	0.882	35.638	0.035	0.035	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.817	-0.901	33.501	-0.023	-0.023	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.793	-0.867	37.458	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.052	-0.021	40.551	0.001	0.001	0.000	0.000	0.000	0.000
342	A	343	VAL	0	-0.034	0.000	40.313	0.002	0.002	0.000	0.000	0.000	0.000
343	A	344	VAL	0	0.036	0.015	41.096	0.000	0.000	0.000	0.000	0.000	0.000
344	A	345	ILE	0	-0.014	-0.002	36.761	0.003	0.003	0.000	0.000	0.000	0.000
345	A	346	HIS	1	0.809	0.886	40.179	-0.026	-0.026	0.000	0.000	0.000	0.000
346	A	347	ARG	1	0.774	0.860	33.095	-0.032	-0.032	0.000	0.000	0.000	0.000
347	A	348	TRP	0	0.014	-0.004	37.277	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	349	TYR	0	-0.004	0.000	38.683	0.001	0.001	0.000	0.000	0.000	0.000
349	A	350	LYS	1	0.901	0.945	40.967	-0.039	-0.039	0.000	0.000	0.000	0.000
350	A	351	GLU	-1	-0.900	-0.949	40.476	0.053	0.053	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.827	0.927	42.719	-0.029	-0.029	0.000	0.000	0.000	0.000
352	A	353	LYS	1	0.829	0.894	42.669	-0.030	-0.030	0.000	0.000	0.000	0.000
353	A	354	VAL	0	-0.001	0.001	42.493	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.001	-0.020	42.479	0.000	0.000	0.000	0.000	0.000	0.000
355	A	356	GLN	0	-0.007	-0.023	39.116	0.001	0.001	0.000	0.000	0.000	0.000
356	A	357	LEU	0	0.044	0.027	42.525	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	358	TRP	0	0.014	0.004	41.087	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.809	0.924	37.406	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	360	PHE	0	0.033	0.019	43.103	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	361	ALA	0	0.018	0.011	44.473	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	362	PHE	0	0.033	0.017	43.732	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	363	MET	0	-0.029	-0.009	41.519	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.837	0.914	44.452	0.016	0.016	0.000	0.000	0.000	0.000
364	A	365	LEU	0	0.055	0.035	47.548	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	366	PHE	0	0.046	0.021	45.604	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	367	ARG	1	0.820	0.925	42.742	0.035	0.035	0.000	0.000	0.000	0.000
367	A	368	GLU	-1	-0.853	-0.876	47.646	-0.021	-0.021	0.000	0.000	0.000	0.000
368	A	369	LEU	0	0.073	0.034	49.779	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	370	ASN	0	0.031	-0.007	44.843	0.001	0.001	0.000	0.000	0.000	0.000
370	A	371	ARG	1	0.840	0.931	48.987	0.027	0.027	0.000	0.000	0.000	0.000
371	A	372	ALA	0	0.021	0.017	51.289	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	373	VAL	0	0.052	0.025	50.702	0.000	0.000	0.000	0.000	0.000	0.000
373	A	374	ARG	1	0.782	0.876	47.335	0.042	0.042	0.000	0.000	0.000	0.000
374	A	375	PHE	0	-0.031	-0.037	51.504	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	376	GLY	0	0.070	0.046	54.814	0.000	0.000	0.000	0.000	0.000	0.000
376	A	377	VAL	0	0.012	0.003	52.029	0.000	0.000	0.000	0.000	0.000	0.000
377	A	378	ILE	0	-0.026	-0.020	51.744	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	ASP	-1	-0.811	-0.856	55.579	-0.028	-0.028	0.000	0.000	0.000	0.000
379	A	380	MET	0	0.020	0.011	58.752	0.000	0.000	0.000	0.000	0.000	0.000
380	A	381	LEU	0	0.004	0.010	53.949	0.000	0.000	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.853	0.914	58.449	0.031	0.031	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.106	-0.057	60.753	0.000	0.000	0.000	0.000	0.000	0.000
383	A	384	GLN	0	-0.013	-0.003	60.591	0.001	0.001	0.000	0.000	0.000	0.000
384	A	385	GLY	0	-0.015	0.001	62.592	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	386	VAL	0	-0.008	0.005	55.859	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	387	SER	0	-0.020	-0.024	58.408	0.000	0.000	0.000	0.000	0.000	0.000
387	A	388	ASP	-1	-0.871	-0.927	53.027	-0.057	-0.057	0.000	0.000	0.000	0.000
388	A	389	ILE	0	0.013	-0.010	50.679	0.000	0.000	0.000	0.000	0.000	0.000
389	A	390	GLU	-1	-0.819	-0.900	47.389	-0.068	-0.068	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.859	0.939	48.981	0.060	0.060	0.000	0.000	0.000	0.000
391	A	392	ILE	0	0.019	0.012	50.917	0.001	0.001	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.702	0.824	45.169	0.069	0.069	0.000	0.000	0.000	0.000
393	A	394	GLU	-1	-0.829	-0.893	46.316	-0.070	-0.070	0.000	0.000	0.000	0.000
394	A	395	PHE	0	0.032	0.021	46.960	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	396	LEU	0	-0.005	-0.004	46.738	0.001	0.001	0.000	0.000	0.000	0.000
396	A	397	VAL	0	-0.027	-0.011	41.492	0.000	0.000	0.000	0.000	0.000	0.000
397	A	398	ARG	1	0.765	0.866	43.473	0.064	0.064	0.000	0.000	0.000	0.000
398	A	399	TYR	0	0.006	-0.013	45.548	0.001	0.001	0.000	0.000	0.000	0.000
399	A	400	SER	0	-0.033	-0.023	41.262	0.002	0.002	0.000	0.000	0.000	0.000
400	A	401	ARG	1	0.794	0.863	40.912	0.077	0.077	0.000	0.000	0.000	0.000
401	A	402	VAL	0	-0.001	0.009	44.413	0.002	0.002	0.000	0.000	0.000	0.000
402	A	403	PHE	0	-0.009	-0.024	43.035	0.003	0.003	0.000	0.000	0.000	0.000
403	A	404	PHE	0	-0.047	-0.036	39.796	0.003	0.003	0.000	0.000	0.000	0.000
404	A	405	ARG	1	0.834	0.923	42.115	0.035	0.035	0.000	0.000	0.000	0.000
405	A	406	GLU	-1	-0.830	-0.919	42.893	-0.034	-0.034	0.000	0.000	0.000	0.000
406	A	407	HIS	0	-0.002	0.004	34.568	0.005	0.005	0.000	0.000	0.000	0.000
407	A	408	TYR	0	-0.072	-0.049	39.100	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	409	GLU	-1	-0.790	-0.893	41.041	-0.047	-0.047	0.000	0.000	0.000	0.000
409	A	410	TYR	0	-0.030	-0.012	35.485	0.004	0.004	0.000	0.000	0.000	0.000
410	A	411	PHE	0	-0.035	-0.024	33.698	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	412	GLU	-1	-0.947	-0.965	39.097	-0.066	-0.066	0.000	0.000	0.000	0.000
412	A	413	LEU	0	-0.095	-0.036	37.724	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	414	ASP	-1	-0.834	-0.909	42.276	-0.055	-0.055	0.000	0.000	0.000	0.000
414	A	415	THR	0	-0.031	-0.038	44.976	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	416	SER	0	-0.064	-0.034	47.161	0.003	0.003	0.000	0.000	0.000	0.000
416	A	417	VAL	0	0.033	0.000	50.699	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	418	ASP	-1	-0.892	-0.945	53.193	-0.044	-0.044	0.000	0.000	0.000	0.000
418	A	419	TYR	0	0.009	0.013	43.776	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	420	VAL	0	-0.028	-0.026	47.921	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	421	MET	0	-0.006	-0.004	50.067	0.000	0.000	0.000	0.000	0.000	0.000
421	A	422	GLU	-1	-0.806	-0.875	50.437	-0.063	-0.063	0.000	0.000	0.000	0.000
422	A	423	PRO	0	-0.078	-0.038	49.704	0.001	0.001	0.000	0.000	0.000	0.000
423	A	424	ILE	0	-0.018	-0.014	52.546	0.000	0.000	0.000	0.000	0.000	0.000
424	A	425	HIS	0	-0.057	-0.027	55.585	0.003	0.003	0.000	0.000	0.000	0.000
425	A	426	GLU	-1	-0.894	-0.953	57.879	-0.042	-0.042	0.000	0.000	0.000	0.000
426	A	427	ALA	0	-0.018	-0.010	58.378	0.002	0.002	0.000	0.000	0.000	0.000
427	A	428	ASP	-1	-0.790	-0.887	60.134	-0.030	-0.030	0.000	0.000	0.000	0.000
428	A	429	PRO	0	0.004	-0.010	57.465	0.000	0.000	0.000	0.000	0.000	0.000
429	A	430	SER	0	-0.070	-0.041	57.304	0.000	0.000	0.000	0.000	0.000	0.000
430	A	431	LEU	0	0.025	0.008	58.370	0.000	0.000	0.000	0.000	0.000	0.000
431	A	432	ALA	0	0.024	0.019	55.341	0.000	0.000	0.000	0.000	0.000	0.000
432	A	433	LEU	0	-0.001	-0.013	52.147	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	434	LYS	1	0.836	0.927	53.291	0.021	0.021	0.000	0.000	0.000	0.000
434	A	435	LEU	0	0.009	-0.001	54.413	0.001	0.001	0.000	0.000	0.000	0.000
435	A	436	GLY	0	0.014	0.010	50.552	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	437	ARG	1	0.762	0.847	49.503	0.020	0.020	0.000	0.000	0.000	0.000
437	A	438	ILE	0	-0.024	-0.001	49.992	0.001	0.001	0.000	0.000	0.000	0.000
438	A	439	TYR	0	0.036	0.001	45.360	0.000	0.000	0.000	0.000	0.000	0.000
439	A	440	TYR	0	-0.020	-0.044	42.675	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	441	LEU	0	-0.025	0.004	45.430	0.001	0.001	0.000	0.000	0.000	0.000
441	A	442	MET	0	-0.022	0.009	46.490	0.002	0.002	0.000	0.000	0.000	0.000
442	A	443	LEU	0	-0.028	-0.012	42.334	0.000	0.000	0.000	0.000	0.000	0.000
443	A	444	LEU	0	-0.012	-0.004	41.533	0.000	0.000	0.000	0.000	0.000	0.000
444	A	445	ALA	0	-0.040	-0.017	42.447	0.003	0.003	0.000	0.000	0.000	0.000
445	A	446	ASN	0	-0.041	-0.036	41.604	0.003	0.003	0.000	0.000	0.000	0.000
446	A	447	HIS	1	0.798	0.905	38.525	0.018	0.018	0.000	0.000	0.000	0.000
447	A	448	SER	0	0.021	0.002	33.900	0.003	0.003	0.000	0.000	0.000	0.000
448	A	449	CYS	0	-0.021	0.007	35.167	0.002	0.002	0.000	0.000	0.000	0.000
449	A	450	PRO	0	0.024	0.015	37.287	0.004	0.004	0.000	0.000	0.000	0.000
450	A	451	ARG	1	0.844	0.899	38.775	0.021	0.021	0.000	0.000	0.000	0.000
451	A	452	PHE	0	-0.013	0.008	29.887	0.000	0.000	0.000	0.000	0.000	0.000
452	A	453	TRP	0	0.067	0.036	32.171	0.006	0.006	0.000	0.000	0.000	0.000
453	A	454	GLU	-1	-0.750	-0.856	34.759	0.031	0.031	0.000	0.000	0.000	0.000
454	A	455	ASN	0	-0.044	-0.013	38.772	0.000	0.000	0.000	0.000	0.000	0.000
455	A	456	ILE	0	0.062	0.035	41.935	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	457	ASP	-1	-0.728	-0.843	44.352	0.014	0.014	0.000	0.000	0.000	0.000
457	A	458	THR	0	0.006	0.003	40.526	0.003	0.003	0.000	0.000	0.000	0.000
458	A	459	ARG	1	0.818	0.851	37.921	-0.021	-0.021	0.000	0.000	0.000	0.000
459	A	460	VAL	0	0.024	0.010	38.797	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	461	THR	0	-0.035	-0.026	42.208	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	462	PHE	0	0.011	0.023	44.552	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	463	GLY	0	0.049	0.034	45.226	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	464	ASN	0	-0.033	-0.018	41.638	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	465	VAL	0	0.021	0.007	45.597	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	466	ALA	0	0.011	0.016	49.084	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	467	THR	0	-0.033	-0.032	46.292	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	468	ILE	0	-0.012	-0.009	48.681	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	469	SER	0	-0.001	-0.019	50.279	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	470	LYS	1	0.763	0.880	52.196	0.012	0.012	0.000	0.000	0.000	0.000
470	A	471	ALA	0	0.000	0.006	51.089	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	472	LEU	0	-0.030	-0.017	53.239	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	473	ILE	0	0.028	0.012	55.706	0.000	0.000	0.000	0.000	0.000	0.000
473	A	474	GLU	-1	-0.707	-0.820	55.074	-0.021	-0.021	0.000	0.000	0.000	0.000
474	A	475	LEU	0	-0.015	0.001	55.335	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	476	MET	0	-0.046	-0.019	58.210	0.000	0.000	0.000	0.000	0.000	0.000
476	A	477	GLU	-1	-0.914	-0.972	61.229	-0.014	-0.014	0.000	0.000	0.000	0.000
477	A	478	LEU	0	0.003	0.006	58.344	0.000	0.000	0.000	0.000	0.000	0.000
478	A	479	TYR	0	-0.020	-0.045	59.750	0.000	0.000	0.000	0.000	0.000	0.000
479	A	480	MET	0	-0.037	-0.019	64.176	0.001	0.001	0.000	0.000	0.000	0.000
480	A	481	GLU	-1	-0.938	-0.955	64.238	-0.019	-0.019	0.000	0.000	0.000	0.000
481	A	482	GLU	-1	-0.901	-0.953	64.908	-0.025	-0.025	0.000	0.000	0.000	0.000
482	A	483	ASN	0	-0.138	-0.067	67.909	0.001	0.001	0.000	0.000	0.000	0.000
483	A	484	GLU	-1	-0.839	-0.925	66.301	-0.021	-0.021	0.000	0.000	0.000	0.000
484	A	485	GLU	-1	-0.875	-0.913	67.792	-0.017	-0.017	0.000	0.000	0.000	0.000
485	A	486	ARG	1	0.856	0.916	61.509	0.026	0.026	0.000	0.000	0.000	0.000
486	A	487	ALA	0	0.040	0.033	63.042	0.000	0.000	0.000	0.000	0.000	0.000
487	A	488	ASN	0	-0.073	-0.058	63.083	0.001	0.001	0.000	0.000	0.000	0.000
488	A	489	TYR	0	-0.061	-0.048	61.172	0.000	0.000	0.000	0.000	0.000	0.000
489	A	490	ILE	0	-0.010	-0.002	57.397	0.000	0.000	0.000	0.000	0.000	0.000
490	A	491	PHE	0	0.049	0.015	58.948	0.001	0.001	0.000	0.000	0.000	0.000
491	A	492	LEU	0	-0.012	0.005	59.831	0.001	0.001	0.000	0.000	0.000	0.000
492	A	493	GLU	-1	-0.816	-0.912	54.834	-0.017	-0.017	0.000	0.000	0.000	0.000
493	A	494	TYR	0	0.002	-0.014	55.741	0.001	0.001	0.000	0.000	0.000	0.000
494	A	495	MET	0	0.015	0.000	57.033	0.002	0.002	0.000	0.000	0.000	0.000
495	A	496	LYS	1	0.753	0.858	54.483	0.018	0.018	0.000	0.000	0.000	0.000
496	A	497	LEU	0	-0.037	-0.013	50.879	0.001	0.001	0.000	0.000	0.000	0.000
497	A	498	LEU	0	0.034	0.014	54.375	0.002	0.002	0.000	0.000	0.000	0.000
498	A	499	ALA	0	-0.005	0.021	57.397	0.002	0.002	0.000	0.000	0.000	0.000
499	A	500	PHE	0	0.020	0.019	48.290	0.001	0.001	0.000	0.000	0.000	0.000
500	A	501	PRO	0	-0.029	-0.034	53.928	0.000	0.000	0.000	0.000	0.000	0.000
501	A	502	GLN	0	0.020	0.009	54.927	0.002	0.002	0.000	0.000	0.000	0.000
502	A	503	LEU	0	-0.008	-0.011	52.339	0.000	0.000	0.000	0.000	0.000	0.000
503	A	504	TYR	0	-0.063	-0.059	52.209	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	505	TYR	0	-0.059	-0.068	54.204	0.000	0.000	0.000	0.000	0.000	0.000
505	A	506	ASP	-1	-0.809	-0.893	56.574	-0.008	-0.008	0.000	0.000	0.000	0.000
506	A	507	TYR	0	-0.092	-0.085	50.760	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	508	ASP	-1	-0.806	-0.894	52.893	-0.011	-0.011	0.000	0.000	0.000	0.000
508	A	509	LEU	0	-0.028	-0.009	49.434	0.000	0.000	0.000	0.000	0.000	0.000
509	A	510	PHE	0	-0.021	0.002	51.398	0.001	0.001	0.000	0.000	0.000	0.000
510	A	511	ARG	1	0.794	0.888	53.289	0.011	0.011	0.000	0.000	0.000	0.000
511	A	512	MET	0	-0.037	0.004	46.101	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	513	LYS	1	0.904	0.962	44.328	-0.002	-0.002	0.000	0.000	0.000	0.000
513	A	514	GLY	0	0.031	0.026	45.446	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	515	LEU	0	-0.023	-0.006	38.300	0.000	0.000	0.000	0.000	0.000	0.000
515	A	516	GLU	-1	-0.847	-0.923	42.970	0.028	0.028	0.000	0.000	0.000	0.000
516	A	517	GLY	0	-0.016	-0.007	44.465	0.000	0.000	0.000	0.000	0.000	0.000
517	A	518	TRP	0	-0.037	-0.038	44.144	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	519	GLU	-1	-0.720	-0.827	43.590	0.014	0.014	0.000	0.000	0.000	0.000
519	A	520	THR	0	0.023	0.015	47.102	0.000	0.000	0.000	0.000	0.000	0.000
520	A	521	THR	0	0.007	0.021	49.698	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	522	GLU	-1	-0.793	-0.876	52.320	0.005	0.005	0.000	0.000	0.000	0.000
522	A	523	LYS	1	0.849	0.909	52.956	-0.018	-0.018	0.000	0.000	0.000	0.000
523	A	524	ALA	0	0.005	0.009	48.574	0.001	0.001	0.000	0.000	0.000	0.000
524	A	525	TRP	0	-0.028	0.001	48.940	0.001	0.001	0.000	0.000	0.000	0.000
525	A	526	PHE	0	0.042	0.007	50.592	0.001	0.001	0.000	0.000	0.000	0.000
526	A	527	GLU	-1	-0.876	-0.934	50.963	0.020	0.020	0.000	0.000	0.000	0.000
527	A	528	SER	0	-0.070	-0.050	46.430	0.003	0.003	0.000	0.000	0.000	0.000
528	A	529	LEU	0	-0.029	-0.010	47.636	0.000	0.000	0.000	0.000	0.000	0.000
529	A	530	ARG	1	0.854	0.940	50.377	-0.021	-0.021	0.000	0.000	0.000	0.000
530	A	531	SER	0	-0.003	0.001	50.056	0.001	0.001	0.000	0.000	0.000	0.000
531	A	532	GLU	-1	-0.804	-0.894	46.214	0.031	0.031	0.000	0.000	0.000	0.000
532	A	533	VAL	0	-0.028	-0.002	49.221	0.002	0.002	0.000	0.000	0.000	0.000
533	A	534	PRO	0	-0.042	-0.013	51.614	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	535	ASN	0	-0.034	-0.026	53.860	0.000	0.000	0.000	0.000	0.000	0.000
535	A	536	SER	0	0.037	-0.006	54.278	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	537	LYS	1	0.759	0.859	55.391	-0.009	-0.009	0.000	0.000	0.000	0.000
537	A	538	TYR	0	0.012	0.017	56.041	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	539	ASN	0	0.032	0.017	51.443	0.000	0.000	0.000	0.000	0.000	0.000
539	A	540	VAL	0	0.031	0.001	46.952	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	541	VAL	0	-0.020	0.007	48.821	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	542	THR	0	0.020	-0.002	51.195	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	543	ARG	1	0.725	0.839	49.520	-0.013	-0.013	0.000	0.000	0.000	0.000
543	A	544	ALA	0	0.011	0.001	50.623	0.000	0.000	0.000	0.000	0.000	0.000
544	A	545	ALA	0	0.030	0.016	52.738	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	546	LEU	0	0.020	0.021	55.093	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	547	TYR	0	-0.055	-0.007	53.259	0.000	0.000	0.000	0.000	0.000	0.000
547	A	548	VAL	0	-0.034	-0.008	53.566	0.000	0.000	0.000	0.000	0.000	0.000
548	A	549	GLY	0	0.079	0.037	56.658	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	550	LYS	1	0.783	0.878	58.707	-0.004	-0.004	0.000	0.000	0.000	0.000
550	A	551	ARG	1	0.777	0.898	56.501	0.002	0.002	0.000	0.000	0.000	0.000
551	A	552	ASP	-1	-0.706	-0.829	57.370	-0.010	-0.010	0.000	0.000	0.000	0.000
552	A	553	LEU	0	-0.022	0.008	60.948	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	554	PRO	0	0.075	0.033	63.328	0.001	0.001	0.000	0.000	0.000	0.000
554	A	555	PRO	0	0.031	0.009	66.733	0.001	0.001	0.000	0.000	0.000	0.000
555	A	556	ASP	-1	-0.887	-0.919	69.441	-0.007	-0.007	0.000	0.000	0.000	0.000
556	A	557	MET	0	0.013	-0.004	65.262	0.001	0.001	0.000	0.000	0.000	0.000
557	A	558	ARG	1	0.806	0.886	64.554	0.003	0.003	0.000	0.000	0.000	0.000
558	A	559	SER	0	-0.016	-0.027	66.318	0.001	0.001	0.000	0.000	0.000	0.000
559	A	560	VAL	0	-0.034	-0.002	66.492	0.001	0.001	0.000	0.000	0.000	0.000
560	A	561	ILE	0	-0.018	-0.010	61.888	0.001	0.001	0.000	0.000	0.000	0.000
561	A	562	ASP	-1	-0.793	-0.904	65.197	0.002	0.002	0.000	0.000	0.000	0.000
562	A	563	THR	0	-0.102	-0.038	67.314	0.001	0.001	0.000	0.000	0.000	0.000
563	A	564	LEU	0	-0.068	-0.031	65.417	0.000	0.000	0.000	0.000	0.000	0.000
564	A	565	TYR	0	-0.071	-0.051	59.719	0.000	0.000	0.000	0.000	0.000	0.000
565	A	566	ASP	-1	-0.780	-0.875	62.573	0.008	0.008	0.000	0.000	0.000	0.000
566	A	567	LEU	0	0.032	0.009	61.694	0.000	0.000	0.000	0.000	0.000	0.000
567	A	568	GLU	-1	-0.956	-0.960	61.465	0.009	0.009	0.000	0.000	0.000	0.000
568	A	569	GLU	-1	-0.792	-0.881	58.868	0.013	0.013	0.000	0.000	0.000	0.000
569	A	570	ALA	0	-0.013	0.024	56.893	0.000	0.000	0.000	0.000	0.000	0.000
570	A	571	VAL	0	-0.002	-0.002	53.878	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	572	PRO	0	0.033	-0.017	50.838	0.000	0.000	0.000	0.000	0.000	0.000
572	A	573	ASP	-1	-0.808	-0.861	49.448	0.018	0.018	0.000	0.000	0.000	0.000
573	A	574	THR	0	-0.016	-0.015	45.262	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	575	GLY	0	0.050	0.016	45.469	0.003	0.003	0.000	0.000	0.000	0.000
575	A	576	HIS	0	-0.006	-0.014	41.219	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	577	ILE	0	-0.007	0.002	36.288	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	578	PRO	0	0.018	-0.001	35.183	0.004	0.004	0.000	0.000	0.000	0.000
578	A	579	GLY	0	0.000	0.000	32.728	0.006	0.006	0.000	0.000	0.000	0.000
579	A	580	GLU	-1	-0.782	-0.859	33.013	0.030	0.030	0.000	0.000	0.000	0.000
580	A	581	MET	0	-0.064	-0.027	35.683	0.000	0.000	0.000	0.000	0.000	0.000
581	A	582	HIS	0	0.005	0.014	32.016	0.007	0.007	0.000	0.000	0.000	0.000
582	A	583	GLY	0	0.013	0.022	34.290	0.003	0.003	0.000	0.000	0.000	0.000
583	A	584	LYS	1	0.857	0.909	36.467	-0.067	-0.067	0.000	0.000	0.000	0.000
584	A	585	TRP	0	-0.029	-0.042	38.616	-0.007	-0.007	0.000	0.000	0.000	0.000
585	A	586	GLU	-1	-0.825	-0.897	42.314	0.033	0.033	0.000	0.000	0.000	0.000
586	A	587	ASN	0	-0.020	-0.014	45.773	0.003	0.003	0.000	0.000	0.000	0.000
587	A	588	LYS	1	0.909	0.928	42.400	-0.051	-0.051	0.000	0.000	0.000	0.000
588	A	589	GLU	-1	-0.848	-0.894	43.757	0.048	0.048	0.000	0.000	0.000	0.000
589	A	590	TRP	0	-0.117	-0.077	45.834	0.000	0.000	0.000	0.000	0.000	0.000
590	A	591	CYS	0	-0.046	0.005	43.308	0.000	0.000	0.000	0.000	0.000	0.000
591	A	592	GLU	-1	-0.818	-0.925	45.813	0.024	0.024	0.000	0.000	0.000	0.000
592	A	593	HIS	0	0.049	0.019	48.506	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	594	LYS	1	0.823	0.905	50.262	-0.027	-0.027	0.000	0.000	0.000	0.000
594	A	595	GLY	0	-0.021	-0.011	53.149	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	596	LYS	1	0.867	0.920	55.665	-0.014	-0.014	0.000	0.000	0.000	0.000
596	A	597	ASP	-1	-0.886	-0.927	54.580	0.008	0.008	0.000	0.000	0.000	0.000

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