FMO DATABASE

FMODB ID: K9Q13

Calculation Name: 4AKF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AKF

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZRP9

Base Structure: X-ray

Registration Date: 2023-06-26

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	560
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11123416.062767
FMO2-HF: Nuclear repulsion	10904335.832548
FMO2-HF: Total energy	-219080.230219
FMO2-MP2: Total energy	-219719.154722

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:GLY)

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

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.
-16.596	-13.962	15.089	-10.23	-7.493	-0.066

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.019

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	1	MET	0	0.037	0.025	3.806	-0.965	0.398	-0.016	-0.703	-0.645	0.003
4	A	2	LYS	1	1.013	1.009	6.840	0.412	0.412	0.000	0.000	0.000	0.000
5	A	3	LEU	0	0.005	-0.006	9.623	0.095	0.095	0.000	0.000	0.000	0.000
6	A	4	ALA	0	-0.041	-0.028	8.498	0.089	0.089	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.941	-0.976	9.816	-0.256	-0.256	0.000	0.000	0.000	0.000
8	A	6	ILE	0	-0.055	-0.016	12.214	0.015	0.015	0.000	0.000	0.000	0.000
9	A	7	MET	0	-0.073	-0.026	11.827	0.032	0.032	0.000	0.000	0.000	0.000
10	A	8	THR	0	0.034	0.020	16.185	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	9	LYS	1	0.956	0.976	17.207	-0.198	-0.198	0.000	0.000	0.000	0.000
12	A	10	SER	0	0.024	0.023	12.011	0.016	0.016	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.947	0.961	12.138	-0.615	-0.615	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.938	0.960	8.833	0.008	0.008	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.058	0.038	5.629	-0.257	-0.257	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.879	0.951	6.971	-0.769	-0.769	0.000	0.000	0.000	0.000
17	A	15	ARG	1	0.922	0.984	2.659	0.047	1.016	0.233	-0.463	-0.740	0.004
18	A	16	ASN	0	-0.049	-0.041	4.368	-0.309	-0.273	-0.001	-0.012	-0.022	0.000
19	A	17	LEU	0	0.012	0.000	5.122	-0.348	-0.348	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.035	-0.021	8.170	0.011	0.011	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.873	-0.939	11.431	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	20	ILE	0	-0.035	0.000	14.088	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	21	SER	0	0.058	0.019	17.309	0.019	0.019	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.883	0.947	20.131	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	23	THR	0	-0.065	-0.028	23.898	0.000	0.000	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.910	-0.961	26.190	0.003	0.003	0.000	0.000	0.000	0.000
27	A	25	ALA	0	-0.060	-0.039	29.283	0.002	0.002	0.000	0.000	0.000	0.000
28	A	26	GLY	0	-0.023	-0.008	29.260	0.001	0.001	0.000	0.000	0.000	0.000
29	A	27	GLN	0	-0.053	-0.013	27.245	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	28	TYR	0	0.025	0.005	22.496	0.003	0.003	0.000	0.000	0.000	0.000
31	A	29	SER	0	-0.065	-0.032	20.470	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	30	VAL	0	0.021	0.007	16.299	0.009	0.009	0.000	0.000	0.000	0.000
33	A	31	SER	0	-0.020	-0.008	15.694	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	32	ALA	0	0.004	0.002	12.717	0.002	0.002	0.000	0.000	0.000	0.000
35	A	33	PRO	0	0.005	0.017	8.330	0.047	0.047	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.863	-0.951	10.339	-0.176	-0.176	0.000	0.000	0.000	0.000
37	A	35	HIS	0	-0.040	-0.016	9.368	-0.084	-0.084	0.000	0.000	0.000	0.000
38	A	36	LYS	1	1.004	1.016	6.696	0.498	0.498	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.013	0.013	9.309	0.081	0.081	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.004	-0.004	10.618	0.015	0.015	0.000	0.000	0.000	0.000
41	A	39	VAL	0	0.015	-0.003	12.470	0.016	0.016	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.060	-0.025	15.181	0.018	0.018	0.000	0.000	0.000	0.000
43	A	41	SER	0	0.043	0.006	18.726	0.006	0.006	0.000	0.000	0.000	0.000
44	A	42	GLY	0	0.012	0.014	20.371	0.012	0.012	0.000	0.000	0.000	0.000
45	A	43	GLY	0	0.039	0.019	23.645	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	44	GLY	0	0.031	0.009	27.006	0.008	0.008	0.000	0.000	0.000	0.000
47	A	45	ALA	0	0.002	-0.006	28.821	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	46	LYN	0	0.020	0.029	28.204	0.002	0.002	0.000	0.000	0.000	0.000
49	A	47	GLY	0	0.037	0.008	26.929	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	48	ILE	0	-0.040	-0.019	27.904	0.001	0.001	0.000	0.000	0.000	0.000
51	A	49	SER	0	0.015	-0.012	27.665	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	50	TYR	0	-0.031	-0.027	22.989	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	51	LEU	0	0.029	0.031	25.157	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	52	GLY	0	-0.002	-0.009	27.145	0.001	0.001	0.000	0.000	0.000	0.000
55	A	53	MET	0	0.003	0.004	20.067	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	54	ILE	0	0.051	0.015	22.367	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	55	GLN	0	-0.072	-0.031	23.635	0.006	0.006	0.000	0.000	0.000	0.000
58	A	56	ALA	0	0.024	0.019	23.565	0.004	0.004	0.000	0.000	0.000	0.000
59	A	57	LEU	0	-0.005	-0.006	18.078	0.001	0.001	0.000	0.000	0.000	0.000
60	A	58	GLN	0	-0.012	-0.004	21.111	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	59	GLU	-1	-0.916	-0.950	23.387	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.823	0.915	20.819	0.111	0.111	0.000	0.000	0.000	0.000
63	A	61	GLY	0	0.015	0.013	20.442	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	62	LYS	1	0.853	0.894	13.932	0.246	0.246	0.000	0.000	0.000	0.000
65	A	63	ILE	0	0.037	0.012	15.803	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.945	0.971	16.392	0.033	0.033	0.000	0.000	0.000	0.000
67	A	65	ASN	0	0.019	0.022	12.720	0.039	0.039	0.000	0.000	0.000	0.000
68	A	66	LEU	0	-0.067	-0.009	11.924	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	67	THR	0	-0.019	-0.054	9.258	0.028	0.028	0.000	0.000	0.000	0.000
70	A	68	HIS	0	0.021	0.047	8.906	0.007	0.007	0.000	0.000	0.000	0.000
71	A	69	VAL	0	0.016	0.024	11.690	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	70	SER	0	-0.001	-0.001	13.548	0.029	0.029	0.000	0.000	0.000	0.000
73	A	71	GLY	0	0.042	0.002	15.497	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	72	ALA	0	0.041	0.009	18.889	0.005	0.005	0.000	0.000	0.000	0.000
75	A	73	SER	0	0.019	-0.008	21.825	0.004	0.004	0.000	0.000	0.000	0.000
76	A	74	ALA	0	-0.010	0.001	25.100	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	75	GLY	0	0.014	-0.006	22.060	0.002	0.002	0.000	0.000	0.000	0.000
78	A	76	ALA	0	0.005	0.003	21.324	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	77	MET	0	0.019	0.022	22.397	0.004	0.004	0.000	0.000	0.000	0.000
80	A	78	THR	0	0.019	0.028	22.589	0.005	0.005	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.013	0.002	19.043	0.000	0.000	0.000	0.000	0.000	0.000
82	A	80	SER	0	-0.036	-0.019	20.202	0.003	0.003	0.000	0.000	0.000	0.000
83	A	81	ILE	0	-0.011	-0.020	22.075	0.007	0.007	0.000	0.000	0.000	0.000
84	A	82	LEU	0	-0.010	-0.010	19.111	0.006	0.006	0.000	0.000	0.000	0.000
85	A	83	ALA	0	0.015	0.002	18.588	0.005	0.005	0.000	0.000	0.000	0.000
86	A	84	VAL	0	-0.062	-0.015	19.638	0.008	0.008	0.000	0.000	0.000	0.000
87	A	85	GLY	0	0.085	0.021	21.645	0.012	0.012	0.000	0.000	0.000	0.000
88	A	86	MET	0	-0.089	-0.012	22.984	0.008	0.008	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.806	-0.903	24.812	-0.067	-0.067	0.000	0.000	0.000	0.000
90	A	88	ILE	0	0.047	0.011	23.815	0.001	0.001	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.913	0.964	27.548	0.044	0.044	0.000	0.000	0.000	0.000
92	A	90	ASP	-1	-0.907	-0.973	30.291	-0.051	-0.051	0.000	0.000	0.000	0.000
93	A	91	ILE	0	0.011	-0.002	24.587	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.852	0.931	28.859	0.055	0.055	0.000	0.000	0.000	0.000
95	A	93	LYS	1	0.893	0.939	31.056	0.047	0.047	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.017	0.003	30.013	0.002	0.002	0.000	0.000	0.000	0.000
97	A	95	ILE	0	-0.004	0.006	27.136	0.002	0.002	0.000	0.000	0.000	0.000
98	A	96	GLU	-1	-0.998	-0.991	31.611	-0.059	-0.059	0.000	0.000	0.000	0.000
99	A	97	GLY	0	0.030	0.001	34.916	0.003	0.003	0.000	0.000	0.000	0.000
100	A	98	LEU	0	0.001	0.007	32.555	0.003	0.003	0.000	0.000	0.000	0.000
101	A	99	ASP	-1	-0.864	-0.931	36.573	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	100	ILE	0	0.010	-0.037	35.162	0.001	0.001	0.000	0.000	0.000	0.000
103	A	101	THR	0	-0.002	-0.006	37.270	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.867	0.951	40.717	0.041	0.041	0.000	0.000	0.000	0.000
105	A	103	LEU	0	-0.056	0.002	33.497	0.001	0.001	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.017	-0.017	36.905	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	105	ASP	-1	-0.788	-0.856	39.205	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	106	ASN	0	0.061	0.009	41.624	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	107	SER	0	-0.083	-0.038	42.417	0.001	0.001	0.000	0.000	0.000	0.000
110	A	108	GLY	0	0.008	0.014	41.956	0.000	0.000	0.000	0.000	0.000	0.000
111	A	109	VAL	0	0.011	-0.012	42.827	0.003	0.003	0.000	0.000	0.000	0.000
112	A	110	GLY	0	-0.026	-0.014	43.576	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	111	PHE	0	-0.054	-0.028	44.448	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	112	ARG	1	0.949	0.989	37.260	0.055	0.055	0.000	0.000	0.000	0.000
115	A	113	ALA	0	0.032	0.039	37.996	0.002	0.002	0.000	0.000	0.000	0.000
116	A	114	ARG	1	0.839	0.875	38.581	0.042	0.042	0.000	0.000	0.000	0.000
117	A	115	GLY	0	0.002	0.004	35.238	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	116	ASP	-1	-0.880	-0.944	34.904	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	117	ARG	1	0.913	0.955	36.337	0.043	0.043	0.000	0.000	0.000	0.000
120	A	118	PHE	0	0.027	0.003	29.681	0.000	0.000	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.936	0.964	31.371	0.053	0.053	0.000	0.000	0.000	0.000
122	A	120	ASN	0	-0.016	-0.022	32.537	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	121	ILE	0	-0.013	0.002	33.645	0.002	0.002	0.000	0.000	0.000	0.000
124	A	122	LEU	0	-0.005	0.000	28.116	0.000	0.000	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.790	-0.864	30.398	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	124	VAL	0	-0.016	-0.009	31.693	0.002	0.002	0.000	0.000	0.000	0.000
127	A	125	ILE	0	0.012	0.003	29.194	0.002	0.002	0.000	0.000	0.000	0.000
128	A	126	TYR	0	0.000	-0.034	25.384	0.001	0.001	0.000	0.000	0.000	0.000
129	A	127	MET	0	0.048	0.022	28.673	0.003	0.003	0.000	0.000	0.000	0.000
130	A	128	MET	0	-0.063	0.006	31.226	0.002	0.002	0.000	0.000	0.000	0.000
131	A	129	GLN	0	0.002	-0.035	27.042	0.003	0.003	0.000	0.000	0.000	0.000
132	A	130	MET	0	0.004	-0.001	24.521	0.000	0.000	0.000	0.000	0.000	0.000
133	A	131	LYS	1	0.907	0.965	28.378	0.032	0.032	0.000	0.000	0.000	0.000
134	A	132	LYS	1	0.898	0.953	30.739	0.043	0.043	0.000	0.000	0.000	0.000
135	A	133	HIS	0	0.003	0.013	25.441	0.009	0.009	0.000	0.000	0.000	0.000
136	A	134	LEU	0	-0.002	0.002	28.518	0.005	0.005	0.000	0.000	0.000	0.000
137	A	135	GLU	-1	-0.981	-0.998	29.940	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	136	SER	0	-0.046	-0.024	28.715	0.002	0.002	0.000	0.000	0.000	0.000
139	A	137	VAL	0	-0.063	-0.013	27.843	0.003	0.003	0.000	0.000	0.000	0.000
140	A	138	GLN	0	-0.024	-0.008	29.406	0.001	0.001	0.000	0.000	0.000	0.000
141	A	139	GLN	0	0.029	-0.011	32.394	0.000	0.000	0.000	0.000	0.000	0.000
142	A	140	PRO	0	-0.042	-0.018	31.723	0.000	0.000	0.000	0.000	0.000	0.000
143	A	141	ILE	0	0.028	0.038	30.461	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	142	PRO	0	-0.011	-0.029	29.263	0.000	0.000	0.000	0.000	0.000	0.000
145	A	143	PRO	0	0.044	0.024	27.260	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	144	GLU	-1	-0.915	-0.930	26.453	0.006	0.006	0.000	0.000	0.000	0.000
147	A	145	GLN	0	0.012	-0.030	23.736	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	146	GLN	0	-0.012	-0.006	27.878	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	147	MET	0	0.012	0.010	29.416	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	148	ASN	0	0.015	0.007	24.253	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	149	TYR	0	0.030	0.013	28.166	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.034	0.013	30.280	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	151	ILE	0	0.020	0.010	28.527	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	152	LEU	0	0.014	0.006	26.162	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	153	LYS	1	0.961	0.983	30.384	0.017	0.017	0.000	0.000	0.000	0.000
156	A	154	GLN	0	-0.026	-0.015	33.789	0.001	0.001	0.000	0.000	0.000	0.000
157	A	155	LYS	1	0.760	0.886	27.829	0.046	0.046	0.000	0.000	0.000	0.000
158	A	156	ILE	0	-0.005	-0.006	31.045	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	157	ALA	0	0.034	0.027	34.397	0.000	0.000	0.000	0.000	0.000	0.000
160	A	158	LEU	0	-0.032	-0.011	36.103	0.000	0.000	0.000	0.000	0.000	0.000
161	A	159	TYR	0	-0.064	-0.090	31.433	0.000	0.000	0.000	0.000	0.000	0.000
162	A	160	GLU	-1	-0.844	-0.931	37.260	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	161	ASP	-1	-0.897	-0.924	39.814	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	162	LYS	1	0.804	0.887	40.021	0.029	0.029	0.000	0.000	0.000	0.000
165	A	163	LEU	0	0.006	-0.003	37.753	0.000	0.000	0.000	0.000	0.000	0.000
166	A	164	SER	0	0.040	0.015	42.199	0.001	0.001	0.000	0.000	0.000	0.000
167	A	165	ARG	1	0.884	0.957	44.991	0.023	0.023	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.065	-0.024	44.523	0.001	0.001	0.000	0.000	0.000	0.000
169	A	167	GLY	0	-0.055	-0.033	46.585	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	ILE	0	-0.065	-0.030	41.505	0.000	0.000	0.000	0.000	0.000	0.000
171	A	169	VAL	0	0.006	-0.005	42.257	0.001	0.001	0.000	0.000	0.000	0.000
172	A	170	ILE	0	0.007	0.002	36.357	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	171	ASN	0	-0.030	-0.004	38.084	0.001	0.001	0.000	0.000	0.000	0.000
174	A	172	ASN	0	-0.052	-0.046	35.688	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	173	VAL	0	0.123	0.056	32.623	0.000	0.000	0.000	0.000	0.000	0.000
176	A	174	ASP	-1	-0.894	-0.941	35.402	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	175	ASP	-1	-0.861	-0.926	39.003	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	176	ILE	0	0.004	0.004	33.969	0.000	0.000	0.000	0.000	0.000	0.000
179	A	177	ILE	0	0.000	0.008	36.105	0.000	0.000	0.000	0.000	0.000	0.000
180	A	178	ASN	0	-0.037	-0.009	38.685	0.000	0.000	0.000	0.000	0.000	0.000
181	A	179	LEU	0	0.020	0.025	39.175	0.001	0.001	0.000	0.000	0.000	0.000
182	A	180	THR	0	-0.061	-0.085	37.636	0.000	0.000	0.000	0.000	0.000	0.000
183	A	181	LYS	1	0.953	0.986	40.869	0.042	0.042	0.000	0.000	0.000	0.000
184	A	182	SER	0	-0.033	0.000	44.054	0.002	0.002	0.000	0.000	0.000	0.000
185	A	183	VAL	0	0.057	0.000	45.056	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	184	LYS	1	0.960	0.979	46.694	0.026	0.026	0.000	0.000	0.000	0.000
187	A	185	ASP	-1	-0.885	-0.948	44.954	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	186	LEU	0	0.007	0.016	40.575	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	187	GLU	-1	-0.944	-0.967	42.924	-0.034	-0.034	0.000	0.000	0.000	0.000
190	A	188	LYS	1	0.873	0.945	45.309	0.028	0.028	0.000	0.000	0.000	0.000
191	A	189	LEU	0	0.031	0.020	37.862	0.001	0.001	0.000	0.000	0.000	0.000
192	A	190	ASP	-1	-0.750	-0.870	40.202	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	191	LYS	1	0.892	0.956	41.639	0.026	0.026	0.000	0.000	0.000	0.000
194	A	192	ALA	0	-0.003	0.000	42.056	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	LEU	0	0.078	0.041	36.035	0.001	0.001	0.000	0.000	0.000	0.000
196	A	194	ASN	0	-0.060	-0.035	38.400	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	195	SER	0	-0.098	-0.052	40.011	0.001	0.001	0.000	0.000	0.000	0.000
198	A	196	ILE	0	-0.018	0.002	35.758	0.002	0.002	0.000	0.000	0.000	0.000
199	A	197	PRO	0	0.021	0.013	37.256	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	198	THR	0	-0.009	-0.014	32.933	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	199	GLU	-1	-0.880	-0.956	32.486	-0.048	-0.048	0.000	0.000	0.000	0.000
202	A	200	LEU	0	0.006	-0.002	34.267	0.002	0.002	0.000	0.000	0.000	0.000
203	A	201	LYS	1	0.922	0.973	35.060	0.035	0.035	0.000	0.000	0.000	0.000
204	A	202	GLY	0	0.047	0.032	37.174	0.001	0.001	0.000	0.000	0.000	0.000
205	A	203	ALA	0	-0.024	-0.008	39.069	0.000	0.000	0.000	0.000	0.000	0.000
206	A	204	LYS	1	0.884	0.933	39.740	0.009	0.009	0.000	0.000	0.000	0.000
207	A	205	GLY	0	-0.003	0.007	38.680	0.000	0.000	0.000	0.000	0.000	0.000
208	A	206	GLU	-1	-0.840	-0.922	34.600	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	207	GLN	0	-0.024	-0.030	27.596	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	208	LEU	0	-0.019	-0.011	32.417	0.003	0.003	0.000	0.000	0.000	0.000
211	A	209	GLU	-1	-0.784	-0.891	27.529	-0.045	-0.045	0.000	0.000	0.000	0.000
212	A	210	ASN	0	-0.009	0.007	28.384	0.003	0.003	0.000	0.000	0.000	0.000
213	A	211	PRO	0	-0.008	-0.020	30.708	0.001	0.001	0.000	0.000	0.000	0.000
214	A	212	ARG	1	0.832	0.922	30.464	0.050	0.050	0.000	0.000	0.000	0.000
215	A	213	LEU	0	0.016	0.025	27.274	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	THR	0	-0.028	-0.036	24.563	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	215	LEU	0	0.012	-0.008	19.149	0.001	0.001	0.000	0.000	0.000	0.000
218	A	216	GLY	0	0.052	0.016	20.370	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	217	ASP	-1	-0.818	-0.873	21.422	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	218	LEU	0	0.024	0.005	19.326	0.007	0.007	0.000	0.000	0.000	0.000
221	A	219	GLY	0	0.045	0.037	18.730	0.002	0.002	0.000	0.000	0.000	0.000
222	A	220	ARG	1	0.796	0.888	19.554	0.047	0.047	0.000	0.000	0.000	0.000
223	A	221	LEU	0	-0.026	-0.018	22.916	0.008	0.008	0.000	0.000	0.000	0.000
224	A	222	ARG	1	0.804	0.873	16.129	0.108	0.108	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.958	-0.986	19.718	0.003	0.003	0.000	0.000	0.000	0.000
226	A	224	LEU	0	-0.020	-0.012	21.455	0.008	0.008	0.000	0.000	0.000	0.000
227	A	225	LEU	0	-0.056	-0.007	22.593	0.004	0.004	0.000	0.000	0.000	0.000
228	A	226	PRO	0	-0.011	0.006	23.607	0.007	0.007	0.000	0.000	0.000	0.000
229	A	227	GLU	-1	-0.815	-0.928	19.068	0.039	0.039	0.000	0.000	0.000	0.000
230	A	228	GLU	-1	-0.948	-0.963	20.464	0.002	0.002	0.000	0.000	0.000	0.000
231	A	229	ASN	0	-0.006	-0.037	22.111	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	230	LYS	1	0.827	0.941	18.179	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	231	HIS	0	-0.010	0.002	16.790	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	232	LEU	0	-0.024	-0.020	17.749	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	233	ILE	0	-0.011	0.018	18.682	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	234	LYS	1	0.801	0.924	15.303	0.160	0.160	0.000	0.000	0.000	0.000
237	A	235	ASN	0	-0.042	-0.008	12.399	0.001	0.001	0.000	0.000	0.000	0.000
238	A	236	LEU	0	0.003	0.001	13.982	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	237	SER	0	-0.046	-0.027	13.647	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	238	VAL	0	-0.025	-0.026	16.068	0.004	0.004	0.000	0.000	0.000	0.000
241	A	239	VAL	0	0.006	0.010	17.489	0.002	0.002	0.000	0.000	0.000	0.000
242	A	240	VAL	0	0.000	0.016	20.016	0.011	0.011	0.000	0.000	0.000	0.000
243	A	241	THR	0	0.022	-0.011	23.078	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	242	ASN	0	-0.046	-0.038	25.525	0.014	0.014	0.000	0.000	0.000	0.000
245	A	243	GLN	0	0.042	0.005	27.171	0.001	0.001	0.000	0.000	0.000	0.000
246	A	244	THR	0	-0.038	-0.010	30.513	0.003	0.003	0.000	0.000	0.000	0.000
247	A	245	LYS	1	0.878	0.948	24.858	0.100	0.100	0.000	0.000	0.000	0.000
248	A	246	HIS	0	-0.043	-0.009	28.394	0.000	0.000	0.000	0.000	0.000	0.000
249	A	247	GLU	-1	-0.875	-0.939	23.303	-0.118	-0.118	0.000	0.000	0.000	0.000
250	A	248	LEU	0	0.010	0.008	19.178	0.005	0.005	0.000	0.000	0.000	0.000
251	A	249	GLU	-1	-0.861	-0.905	20.853	-0.109	-0.109	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.891	0.933	11.872	0.350	0.350	0.000	0.000	0.000	0.000
253	A	251	TYR	0	-0.049	-0.043	18.593	0.010	0.010	0.000	0.000	0.000	0.000
254	A	252	SER	0	0.059	0.001	14.119	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	253	GLU	-1	-0.766	-0.874	15.799	-0.106	-0.106	0.000	0.000	0.000	0.000
256	A	254	ASP	-1	-0.870	-0.925	12.232	-0.176	-0.176	0.000	0.000	0.000	0.000
257	A	255	THR	0	-0.070	-0.029	14.724	0.012	0.012	0.000	0.000	0.000	0.000
258	A	256	THR	0	-0.039	-0.023	17.318	0.013	0.013	0.000	0.000	0.000	0.000
259	A	257	PRO	0	0.063	0.034	19.300	0.001	0.001	0.000	0.000	0.000	0.000
260	A	258	GLN	0	0.009	0.018	21.034	0.008	0.008	0.000	0.000	0.000	0.000
261	A	259	GLN	0	-0.002	0.010	23.113	0.005	0.005	0.000	0.000	0.000	0.000
262	A	260	SER	0	-0.007	0.005	24.523	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	261	ILE	0	0.052	0.021	23.093	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	262	ALA	0	-0.007	0.011	25.049	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	263	GLN	0	-0.008	-0.022	28.165	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	264	VAL	0	0.007	0.014	22.198	0.000	0.000	0.000	0.000	0.000	0.000
267	A	265	VAL	0	0.020	0.017	23.812	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	266	GLN	0	-0.039	-0.021	25.700	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	267	TRP	0	-0.015	-0.010	26.362	0.002	0.002	0.000	0.000	0.000	0.000
270	A	268	SER	0	0.019	-0.020	23.107	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	269	GLY	0	0.012	0.011	25.814	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	270	ALA	0	-0.022	0.020	28.723	0.006	0.006	0.000	0.000	0.000	0.000
273	A	271	HIS	0	0.040	0.011	30.578	0.004	0.004	0.000	0.000	0.000	0.000
274	A	272	PRO	0	0.036	0.009	31.649	0.005	0.005	0.000	0.000	0.000	0.000
275	A	273	VAL	0	-0.008	-0.009	34.910	0.004	0.004	0.000	0.000	0.000	0.000
276	A	274	LEU	0	-0.025	-0.012	35.115	0.003	0.003	0.000	0.000	0.000	0.000
277	A	275	PHE	0	0.003	-0.001	34.003	0.003	0.003	0.000	0.000	0.000	0.000
278	A	276	VAL	0	-0.087	-0.018	36.435	0.000	0.000	0.000	0.000	0.000	0.000
279	A	277	PRO	0	0.007	-0.004	33.900	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	278	GLY	0	0.017	0.009	32.102	0.004	0.004	0.000	0.000	0.000	0.000
281	A	279	ARG	1	0.872	0.926	32.769	0.051	0.051	0.000	0.000	0.000	0.000
282	A	280	ASN	0	0.049	0.033	27.649	0.007	0.007	0.000	0.000	0.000	0.000
283	A	281	ALA	0	0.034	0.014	30.612	0.003	0.003	0.000	0.000	0.000	0.000
284	A	282	LYS	1	0.901	0.967	26.030	0.079	0.079	0.000	0.000	0.000	0.000
285	A	283	GLY	0	-0.027	-0.006	32.108	0.003	0.003	0.000	0.000	0.000	0.000
286	A	284	GLU	-1	-0.865	-0.948	28.446	-0.077	-0.077	0.000	0.000	0.000	0.000
287	A	285	TYR	0	-0.015	-0.032	31.906	0.001	0.001	0.000	0.000	0.000	0.000
288	A	286	ILE	0	-0.023	-0.012	27.434	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	287	ALA	0	0.002	0.006	28.536	0.006	0.006	0.000	0.000	0.000	0.000
290	A	288	ASP	-1	-0.787	-0.879	27.312	-0.118	-0.118	0.000	0.000	0.000	0.000
291	A	289	GLY	0	0.034	0.023	23.394	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	290	GLY	0	-0.052	-0.012	23.154	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	291	ILE	0	-0.081	-0.042	24.622	0.003	0.003	0.000	0.000	0.000	0.000
294	A	292	LEU	0	-0.044	-0.001	25.201	0.006	0.006	0.000	0.000	0.000	0.000
295	A	293	ASP	-1	-0.860	-0.911	21.022	-0.166	-0.166	0.000	0.000	0.000	0.000
296	A	294	ASN	0	-0.039	-0.030	18.930	0.006	0.006	0.000	0.000	0.000	0.000
297	A	295	MET	0	-0.040	-0.001	16.050	0.004	0.004	0.000	0.000	0.000	0.000
298	A	296	PRO	0	-0.012	0.014	13.866	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	297	GLU	-1	-0.896	-0.960	8.885	-0.620	-0.620	0.000	0.000	0.000	0.000
300	A	298	ILE	0	-0.057	-0.035	7.417	0.043	0.043	0.000	0.000	0.000	0.000
301	A	299	GLU	-1	-0.905	-0.970	6.912	-0.574	-0.574	0.000	0.000	0.000	0.000
302	A	300	GLY	0	0.001	0.002	3.925	-0.338	-0.153	0.002	-0.100	-0.087	0.000
303	A	301	LEU	0	-0.043	-0.004	2.055	0.232	-2.319	10.552	-5.405	-2.596	-0.025
304	A	302	ASP	-1	-0.797	-0.899	2.130	-11.045	-8.967	4.317	-3.330	-3.065	-0.047
305	A	303	ARG	1	0.902	0.953	4.312	0.819	0.841	-0.001	-0.015	-0.006	0.000
306	A	304	GLU	-1	-0.900	-0.976	7.390	-0.647	-0.647	0.000	0.000	0.000	0.000
307	A	305	GLU	-1	-0.855	-0.925	3.700	-3.478	-2.946	0.003	-0.202	-0.332	-0.001
308	A	306	VAL	0	-0.026	-0.022	7.484	0.137	0.137	0.000	0.000	0.000	0.000
309	A	307	LEU	0	-0.048	-0.005	10.168	0.049	0.049	0.000	0.000	0.000	0.000
310	A	308	CYS	0	-0.015	-0.015	13.155	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	309	VAL	0	0.023	0.015	15.666	0.022	0.022	0.000	0.000	0.000	0.000
312	A	310	LYS	1	0.931	0.947	19.356	0.177	0.177	0.000	0.000	0.000	0.000
313	A	311	ALA	0	-0.022	-0.008	21.644	0.007	0.007	0.000	0.000	0.000	0.000
314	A	312	GLU	-1	-0.854	-0.937	25.351	-0.126	-0.126	0.000	0.000	0.000	0.000
315	A	313	ALA	0	-0.001	0.025	28.137	0.004	0.004	0.000	0.000	0.000	0.000
316	A	314	GLY	0	-0.002	0.003	31.915	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	315	THR	0	-0.050	-0.060	32.749	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	316	ALA	0	0.017	0.028	30.194	0.002	0.002	0.000	0.000	0.000	0.000
319	A	317	PHE	0	-0.006	0.004	25.385	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	318	GLU	-1	-0.884	-0.925	29.002	-0.080	-0.080	0.000	0.000	0.000	0.000
321	A	319	ASP	-1	-0.913	-0.970	28.560	-0.093	-0.093	0.000	0.000	0.000	0.000
322	A	320	ARG	1	0.903	0.932	20.547	0.153	0.153	0.000	0.000	0.000	0.000
323	A	321	VAL	0	0.012	0.000	27.275	0.003	0.003	0.000	0.000	0.000	0.000
324	A	322	ASN	0	-0.029	-0.029	29.667	0.007	0.007	0.000	0.000	0.000	0.000
325	A	323	LYS	1	1.017	1.027	24.766	0.121	0.121	0.000	0.000	0.000	0.000
326	A	324	ALA	0	-0.036	-0.008	27.593	0.001	0.001	0.000	0.000	0.000	0.000
327	A	325	LYS	1	0.967	0.966	29.190	0.062	0.062	0.000	0.000	0.000	0.000
328	A	326	GLN	0	0.013	0.015	32.536	0.005	0.005	0.000	0.000	0.000	0.000
329	A	327	SER	0	0.009	0.005	29.772	0.002	0.002	0.000	0.000	0.000	0.000
330	A	328	ALA	0	0.024	0.018	31.378	0.004	0.004	0.000	0.000	0.000	0.000
331	A	329	MET	0	-0.065	-0.035	32.541	0.004	0.004	0.000	0.000	0.000	0.000
332	A	330	GLU	-1	-0.926	-0.962	34.394	-0.054	-0.054	0.000	0.000	0.000	0.000
333	A	331	ALA	0	0.017	0.014	32.177	0.003	0.003	0.000	0.000	0.000	0.000
334	A	332	ILE	0	-0.040	-0.024	34.288	0.004	0.004	0.000	0.000	0.000	0.000
335	A	333	SER	0	-0.059	-0.023	37.088	0.004	0.004	0.000	0.000	0.000	0.000
336	A	334	TRP	0	0.061	0.017	35.235	0.004	0.004	0.000	0.000	0.000	0.000
337	A	335	PHE	0	-0.005	0.011	37.086	0.003	0.003	0.000	0.000	0.000	0.000
338	A	336	LYS	1	0.908	0.945	38.812	0.029	0.029	0.000	0.000	0.000	0.000
339	A	337	ALA	0	0.020	0.022	41.355	0.002	0.002	0.000	0.000	0.000	0.000
340	A	338	ARG	1	0.778	0.894	40.216	0.021	0.021	0.000	0.000	0.000	0.000
341	A	339	MET	0	-0.028	-0.013	41.930	0.002	0.002	0.000	0.000	0.000	0.000
342	A	340	ASP	-1	-0.933	-0.971	44.345	-0.021	-0.021	0.000	0.000	0.000	0.000
343	A	341	SER	0	-0.074	-0.029	45.259	0.001	0.001	0.000	0.000	0.000	0.000
344	A	342	LEU	0	0.045	0.000	44.881	0.001	0.001	0.000	0.000	0.000	0.000
345	A	343	VAL	0	-0.009	0.036	48.297	0.001	0.001	0.000	0.000	0.000	0.000
346	A	344	GLU	-1	-0.898	-0.966	50.211	-0.016	-0.016	0.000	0.000	0.000	0.000
347	A	345	ALA	0	-0.067	-0.028	46.564	0.000	0.000	0.000	0.000	0.000	0.000
348	A	346	THR	0	-0.029	-0.042	48.048	0.001	0.001	0.000	0.000	0.000	0.000
349	A	347	ILE	0	0.016	0.022	50.284	0.001	0.001	0.000	0.000	0.000	0.000
350	A	348	GLY	0	-0.023	-0.029	54.019	0.000	0.000	0.000	0.000	0.000	0.000
351	A	349	GLY	0	0.018	0.010	54.329	0.000	0.000	0.000	0.000	0.000	0.000
352	A	350	LYS	1	0.885	0.928	53.599	0.016	0.016	0.000	0.000	0.000	0.000
353	A	351	TRP	0	0.059	0.022	45.853	0.000	0.000	0.000	0.000	0.000	0.000
354	A	352	LEU	0	0.016	-0.001	46.241	0.001	0.001	0.000	0.000	0.000	0.000
355	A	353	HIS	0	-0.084	-0.021	40.528	0.000	0.000	0.000	0.000	0.000	0.000
356	A	354	ALA	0	0.049	0.037	39.636	0.000	0.000	0.000	0.000	0.000	0.000
357	A	355	THR	0	0.057	0.022	35.026	0.001	0.001	0.000	0.000	0.000	0.000
358	A	356	SER	0	0.128	0.070	31.598	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	357	SER	0	-0.041	-0.038	32.061	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	358	VAL	0	-0.106	-0.044	32.908	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	359	LEU	0	0.008	-0.015	31.096	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	360	ASN	0	0.037	0.043	28.339	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	361	ARG	1	0.829	0.927	26.300	0.072	0.072	0.000	0.000	0.000	0.000
364	A	362	GLU	-1	-0.811	-0.916	26.718	-0.057	-0.057	0.000	0.000	0.000	0.000
365	A	363	LYS	1	0.901	0.939	21.443	0.123	0.123	0.000	0.000	0.000	0.000
366	A	364	VAL	0	0.092	0.044	23.002	0.004	0.004	0.000	0.000	0.000	0.000
367	A	365	TYR	0	0.032	0.018	18.361	0.010	0.010	0.000	0.000	0.000	0.000
368	A	366	TYR	0	-0.065	-0.026	14.129	-0.023	-0.023	0.000	0.000	0.000	0.000
369	A	367	ASN	0	-0.080	-0.058	15.432	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	368	ILE	0	0.018	0.036	11.352	0.011	0.011	0.000	0.000	0.000	0.000
371	A	369	ASP	-1	-0.841	-0.894	14.568	-0.250	-0.250	0.000	0.000	0.000	0.000
372	A	370	ASN	0	0.018	0.010	11.390	0.075	0.075	0.000	0.000	0.000	0.000
373	A	371	MET	0	-0.007	0.014	15.117	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	372	ILE	0	0.006	0.007	17.560	0.025	0.025	0.000	0.000	0.000	0.000
375	A	373	TYR	0	-0.004	0.006	20.392	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	374	ILE	0	0.013	0.006	23.414	0.008	0.008	0.000	0.000	0.000	0.000
377	A	375	ASN	0	-0.025	-0.012	26.349	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	376	THR	0	-0.049	-0.068	28.976	0.003	0.003	0.000	0.000	0.000	0.000
379	A	377	GLY	0	-0.015	-0.003	31.418	0.005	0.005	0.000	0.000	0.000	0.000
380	A	378	GLU	-1	-0.894	-0.947	34.859	-0.056	-0.056	0.000	0.000	0.000	0.000
381	A	379	VAL	0	-0.047	-0.003	33.420	0.002	0.002	0.000	0.000	0.000	0.000
382	A	380	THR	0	0.046	0.009	33.265	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	381	THR	0	-0.046	-0.021	31.207	0.001	0.001	0.000	0.000	0.000	0.000
384	A	382	THR	0	-0.009	-0.010	33.120	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	383	ASN	0	0.052	0.026	34.354	0.003	0.003	0.000	0.000	0.000	0.000
386	A	384	THR	0	-0.014	-0.013	37.646	0.001	0.001	0.000	0.000	0.000	0.000
387	A	385	SER	0	0.013	0.003	39.507	0.003	0.003	0.000	0.000	0.000	0.000
388	A	386	PRO	0	-0.010	0.018	38.922	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	387	THR	0	-0.026	-0.043	39.981	0.003	0.003	0.000	0.000	0.000	0.000
390	A	388	PRO	0	-0.025	-0.023	40.098	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	389	GLU	-1	-0.906	-0.942	40.271	-0.048	-0.048	0.000	0.000	0.000	0.000
392	A	390	GLN	0	0.046	0.022	37.901	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	391	ARG	1	0.982	1.013	35.099	0.054	0.054	0.000	0.000	0.000	0.000
394	A	392	ALA	0	0.033	0.009	34.647	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	393	ARG	1	0.934	0.967	35.136	0.056	0.056	0.000	0.000	0.000	0.000
396	A	394	ALA	0	0.067	0.024	31.625	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	395	VAL	0	-0.024	-0.017	30.482	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	396	LYS	1	0.963	0.969	29.882	0.065	0.065	0.000	0.000	0.000	0.000
399	A	397	ASN	0	0.018	0.038	30.251	-0.007	-0.007	0.000	0.000	0.000	0.000
400	A	398	GLY	0	0.061	0.005	26.913	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	399	TYR	0	-0.146	-0.085	25.778	-0.010	-0.010	0.000	0.000	0.000	0.000
402	A	400	ASP	-1	-0.860	-0.937	26.406	-0.085	-0.085	0.000	0.000	0.000	0.000
403	A	401	GLN	0	-0.021	-0.003	24.507	0.002	0.002	0.000	0.000	0.000	0.000
404	A	402	THR	0	-0.026	-0.018	20.696	-0.014	-0.014	0.000	0.000	0.000	0.000
405	A	403	MET	0	-0.034	-0.002	22.004	-0.011	-0.011	0.000	0.000	0.000	0.000
406	A	404	GLN	0	0.080	0.033	23.911	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	405	LEU	0	-0.049	-0.017	17.355	0.002	0.002	0.000	0.000	0.000	0.000
408	A	406	LEU	0	-0.031	-0.021	17.791	-0.011	-0.011	0.000	0.000	0.000	0.000
409	A	407	ASP	-1	-0.870	-0.928	20.106	-0.099	-0.099	0.000	0.000	0.000	0.000
410	A	408	SER	0	-0.177	-0.081	20.378	0.003	0.003	0.000	0.000	0.000	0.000
411	A	409	HIS	0	-0.001	-0.011	15.752	0.000	0.000	0.000	0.000	0.000	0.000
412	A	410	LYS	1	0.958	0.992	18.270	0.060	0.060	0.000	0.000	0.000	0.000
413	A	411	GLN	0	0.037	0.025	20.112	0.018	0.018	0.000	0.000	0.000	0.000
414	A	412	THR	0	-0.028	-0.032	21.777	0.004	0.004	0.000	0.000	0.000	0.000
415	A	413	PHE	0	0.015	0.007	21.524	0.000	0.000	0.000	0.000	0.000	0.000
416	A	414	ASP	-1	-0.889	-0.958	25.865	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	415	HIS	0	0.076	0.045	28.308	0.003	0.003	0.000	0.000	0.000	0.000
418	A	416	PRO	0	0.017	0.008	24.347	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	417	LEU	0	0.025	0.005	23.705	0.001	0.001	0.000	0.000	0.000	0.000
420	A	418	MET	0	-0.003	0.009	24.536	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	419	ALA	0	-0.014	-0.002	20.903	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	420	ILE	0	0.004	-0.007	19.776	-0.008	-0.008	0.000	0.000	0.000	0.000
423	A	421	LEU	0	0.008	0.013	20.307	0.000	0.000	0.000	0.000	0.000	0.000
424	A	422	TYR	0	-0.024	0.012	20.827	-0.012	-0.012	0.000	0.000	0.000	0.000
425	A	423	ILE	0	-0.055	-0.031	15.149	-0.018	-0.018	0.000	0.000	0.000	0.000
426	A	424	GLY	0	0.047	0.033	16.748	-0.013	-0.013	0.000	0.000	0.000	0.000
427	A	425	HIS	0	0.037	-0.010	16.761	0.006	0.006	0.000	0.000	0.000	0.000
428	A	426	ASP	-1	-0.919	-0.955	14.732	0.073	0.073	0.000	0.000	0.000	0.000
429	A	427	LYS	1	0.907	0.950	11.279	0.281	0.281	0.000	0.000	0.000	0.000
430	A	428	LEU	0	0.035	0.029	12.421	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	429	LYS	1	0.963	0.988	11.216	-0.216	-0.216	0.000	0.000	0.000	0.000
432	A	430	ASP	-1	-0.933	-0.972	7.577	0.569	0.569	0.000	0.000	0.000	0.000
433	A	431	ALA	0	0.005	-0.004	8.880	-0.119	-0.119	0.000	0.000	0.000	0.000
434	A	432	LEU	0	-0.057	-0.017	10.118	0.097	0.097	0.000	0.000	0.000	0.000
435	A	433	ILE	0	-0.041	-0.031	12.280	-0.054	-0.054	0.000	0.000	0.000	0.000
436	A	434	ASP	-1	-0.827	-0.903	15.992	0.080	0.080	0.000	0.000	0.000	0.000
437	A	435	GLU	-1	-0.853	-0.934	18.689	0.124	0.124	0.000	0.000	0.000	0.000
438	A	436	LYS	1	0.858	0.915	21.597	-0.036	-0.036	0.000	0.000	0.000	0.000
439	A	437	SER	0	-0.002	-0.008	20.623	-0.013	-0.013	0.000	0.000	0.000	0.000
440	A	438	GLU	-1	-0.894	-0.952	18.948	0.168	0.168	0.000	0.000	0.000	0.000
441	A	439	LYS	1	0.897	0.971	21.848	-0.058	-0.058	0.000	0.000	0.000	0.000
442	A	440	GLU	-1	-0.723	-0.872	25.449	0.050	0.050	0.000	0.000	0.000	0.000
443	A	441	ILE	0	-0.030	-0.004	19.228	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	442	PHE	0	0.028	-0.001	17.571	0.002	0.002	0.000	0.000	0.000	0.000
445	A	443	GLU	-1	-0.971	-0.964	22.952	0.056	0.056	0.000	0.000	0.000	0.000
446	A	444	ALA	0	-0.005	-0.014	24.268	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	445	SER	0	-0.059	-0.037	21.024	0.000	0.000	0.000	0.000	0.000	0.000
448	A	446	ALA	0	0.018	0.019	22.942	0.001	0.001	0.000	0.000	0.000	0.000
449	A	447	HIS	0	0.057	0.020	25.736	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	448	ALA	0	-0.001	0.002	22.998	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	449	GLN	0	-0.050	-0.017	21.618	-0.010	-0.010	0.000	0.000	0.000	0.000
452	A	450	ALA	0	0.007	0.009	24.462	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	451	ILE	0	0.032	0.007	26.843	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	452	LEU	0	-0.004	0.009	21.240	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	453	HIS	0	0.017	0.009	25.323	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	454	LEU	0	-0.011	-0.006	27.283	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	455	GLN	0	-0.068	-0.038	25.125	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	456	GLU	-1	-0.904	-0.974	23.031	0.024	0.024	0.000	0.000	0.000	0.000
459	A	457	GLN	0	-0.059	-0.023	27.366	0.001	0.001	0.000	0.000	0.000	0.000
460	A	458	ILE	0	0.005	0.015	30.894	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	459	VAL	0	-0.017	-0.009	27.623	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	460	LYS	1	0.881	0.933	28.293	-0.028	-0.028	0.000	0.000	0.000	0.000
463	A	461	GLU	-1	-0.774	-0.868	31.203	0.010	0.010	0.000	0.000	0.000	0.000
464	A	462	MET	0	-0.022	0.013	32.785	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	463	ASN	0	-0.060	-0.027	29.690	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	464	ASP	-1	-0.956	-0.956	34.019	0.004	0.004	0.000	0.000	0.000	0.000
467	A	465	GLY	0	-0.100	-0.065	36.628	0.001	0.001	0.000	0.000	0.000	0.000
468	A	466	ASP	-1	-0.869	-0.907	38.118	0.005	0.005	0.000	0.000	0.000	0.000
469	A	467	TYR	0	-0.020	-0.040	37.275	0.000	0.000	0.000	0.000	0.000	0.000
470	A	468	SER	0	-0.093	-0.070	40.008	0.000	0.000	0.000	0.000	0.000	0.000
471	A	469	SER	0	0.039	0.023	38.552	0.001	0.001	0.000	0.000	0.000	0.000
472	A	470	VAL	0	-0.016	0.004	36.161	0.001	0.001	0.000	0.000	0.000	0.000
473	A	471	GLN	0	-0.013	-0.003	37.255	0.000	0.000	0.000	0.000	0.000	0.000
474	A	472	ASN	0	0.057	0.023	38.973	0.000	0.000	0.000	0.000	0.000	0.000
475	A	473	TYR	0	-0.041	-0.059	34.157	0.002	0.002	0.000	0.000	0.000	0.000
476	A	474	LEU	0	-0.029	-0.020	33.551	0.001	0.001	0.000	0.000	0.000	0.000
477	A	475	ASP	-1	-0.883	-0.953	35.775	0.003	0.003	0.000	0.000	0.000	0.000
478	A	476	GLN	0	-0.025	-0.016	35.463	0.000	0.000	0.000	0.000	0.000	0.000
479	A	477	ILE	0	-0.013	0.003	30.299	0.002	0.002	0.000	0.000	0.000	0.000
480	A	478	GLU	-1	-0.905	-0.962	33.259	0.001	0.001	0.000	0.000	0.000	0.000
481	A	479	ASP	-1	-0.934	-0.969	35.509	0.017	0.017	0.000	0.000	0.000	0.000
482	A	480	ILE	0	0.027	0.011	30.686	0.001	0.001	0.000	0.000	0.000	0.000
483	A	481	LEU	0	-0.086	-0.046	29.761	0.001	0.001	0.000	0.000	0.000	0.000
484	A	482	THR	0	-0.031	-0.021	33.143	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	483	VAL	0	-0.018	-0.016	36.717	0.000	0.000	0.000	0.000	0.000	0.000
486	A	484	ASP	-1	-0.923	-0.962	32.865	0.031	0.031	0.000	0.000	0.000	0.000
487	A	485	ALA	0	-0.091	-0.040	30.952	0.003	0.003	0.000	0.000	0.000	0.000
488	A	486	LYS	1	0.894	0.959	32.465	-0.026	-0.026	0.000	0.000	0.000	0.000
489	A	487	MET	0	-0.042	0.002	31.025	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	488	ASP	-1	-0.902	-0.951	34.661	0.001	0.001	0.000	0.000	0.000	0.000
491	A	489	ASP	-1	-0.883	-0.943	36.476	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	490	ILE	0	-0.011	-0.007	35.078	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	491	GLN	0	-0.013	-0.016	31.648	0.000	0.000	0.000	0.000	0.000	0.000
494	A	492	LYS	1	0.964	0.985	32.442	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	493	GLU	-1	-0.952	-0.976	33.644	-0.011	-0.011	0.000	0.000	0.000	0.000
496	A	494	LYS	1	0.822	0.928	30.772	0.020	0.020	0.000	0.000	0.000	0.000
497	A	495	ALA	0	0.068	0.021	29.024	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	496	PHE	0	0.033	0.012	29.638	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	497	ALA	0	0.002	0.007	31.810	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	498	LEU	0	-0.027	-0.008	24.279	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	499	CYS	0	-0.029	-0.014	27.596	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	500	ILE	0	0.002	0.008	28.631	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	501	LYS	1	0.834	0.907	28.423	0.039	0.039	0.000	0.000	0.000	0.000
504	A	502	GLN	0	-0.051	-0.043	22.807	0.003	0.003	0.000	0.000	0.000	0.000
505	A	503	VAL	0	0.022	0.028	26.240	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	504	ASN	0	0.027	0.013	28.621	0.002	0.002	0.000	0.000	0.000	0.000
507	A	505	PHE	0	-0.024	-0.016	21.366	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	506	LEU	0	-0.008	0.007	22.392	-0.003	-0.003	0.000	0.000	0.000	0.000
509	A	507	SER	0	-0.042	-0.019	25.889	0.002	0.002	0.000	0.000	0.000	0.000
510	A	508	GLU	-1	-0.981	-1.003	26.979	-0.044	-0.044	0.000	0.000	0.000	0.000
511	A	509	GLY	0	-0.023	-0.006	29.661	0.001	0.001	0.000	0.000	0.000	0.000
512	A	510	LYS	1	0.910	0.960	32.442	0.022	0.022	0.000	0.000	0.000	0.000
513	A	511	LEU	0	0.031	0.011	32.458	0.003	0.003	0.000	0.000	0.000	0.000
514	A	512	GLU	-1	-0.815	-0.917	34.536	-0.031	-0.031	0.000	0.000	0.000	0.000
515	A	513	THR	0	-0.009	0.006	36.387	0.001	0.001	0.000	0.000	0.000	0.000
516	A	514	TYR	0	0.007	0.006	38.150	0.001	0.001	0.000	0.000	0.000	0.000
517	A	515	LEU	0	0.004	-0.003	36.672	0.001	0.001	0.000	0.000	0.000	0.000
518	A	516	ASN	0	0.008	-0.009	39.971	0.000	0.000	0.000	0.000	0.000	0.000
519	A	517	LYS	1	0.903	0.962	42.389	0.010	0.010	0.000	0.000	0.000	0.000
520	A	518	VAL	0	0.005	0.005	43.011	0.001	0.001	0.000	0.000	0.000	0.000
521	A	519	GLU	-1	-0.768	-0.861	44.515	-0.015	-0.015	0.000	0.000	0.000	0.000
522	A	520	ALA	0	-0.007	-0.008	46.270	0.000	0.000	0.000	0.000	0.000	0.000
523	A	521	GLU	-1	-0.930	-0.974	47.887	-0.008	-0.008	0.000	0.000	0.000	0.000
524	A	522	ALA	0	0.005	0.008	48.972	0.001	0.001	0.000	0.000	0.000	0.000
525	A	523	LYS	1	0.869	0.958	50.451	0.014	0.014	0.000	0.000	0.000	0.000
526	A	524	ALA	0	-0.103	-0.048	52.240	0.000	0.000	0.000	0.000	0.000	0.000
527	A	525	ALA	0	-0.044	-0.010	53.942	0.000	0.000	0.000	0.000	0.000	0.000
528	A	526	ALA	0	-0.069	-0.024	55.357	0.001	0.001	0.000	0.000	0.000	0.000
529	A	527	GLU	-1	-0.975	-0.984	52.299	-0.003	-0.003	0.000	0.000	0.000	0.000
530	A	528	PRO	0	-0.026	-0.026	50.620	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	529	SER	0	0.081	0.028	46.135	0.001	0.001	0.000	0.000	0.000	0.000
532	A	530	TRP	0	0.022	0.014	39.575	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	531	ALA	0	0.026	0.002	41.710	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	532	THR	0	0.002	-0.011	41.524	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	533	LYS	1	0.907	0.961	39.883	0.002	0.002	0.000	0.000	0.000	0.000
536	A	534	ILE	0	0.022	0.007	36.401	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	535	LEU	0	0.046	0.018	37.099	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	536	ASN	0	-0.019	-0.017	38.073	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	537	LEU	0	-0.024	-0.007	35.155	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	538	LEU	0	-0.010	0.004	32.330	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	539	TRP	0	0.010	-0.004	33.450	-0.005	-0.005	0.000	0.000	0.000	0.000
542	A	540	ALA	0	0.001	0.020	33.638	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	541	PRO	0	-0.014	-0.003	33.160	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	542	ILE	0	0.045	0.020	26.146	0.003	0.003	0.000	0.000	0.000	0.000
545	A	543	GLU	-1	-0.880	-0.958	28.626	-0.062	-0.062	0.000	0.000	0.000	0.000
546	A	544	TRP	0	-0.042	-0.025	29.801	0.001	0.001	0.000	0.000	0.000	0.000
547	A	545	VAL	0	-0.017	0.000	27.998	0.002	0.002	0.000	0.000	0.000	0.000
548	A	546	VAL	0	0.016	0.011	24.794	0.004	0.004	0.000	0.000	0.000	0.000
549	A	547	SER	0	-0.108	-0.039	27.507	0.002	0.002	0.000	0.000	0.000	0.000
550	A	548	LEU	0	0.011	-0.016	28.446	0.004	0.004	0.000	0.000	0.000	0.000
551	A	549	PHE	0	-0.075	-0.036	31.723	0.003	0.003	0.000	0.000	0.000	0.000
552	A	550	LYS	1	0.967	0.981	35.019	0.009	0.009	0.000	0.000	0.000	0.000
553	A	551	GLY	0	0.089	0.034	37.057	0.001	0.001	0.000	0.000	0.000	0.000
554	A	552	PRO	0	0.050	0.036	37.717	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	553	ALA	0	0.019	0.011	36.788	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	554	GLN	0	-0.028	-0.015	38.078	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	555	ASP	-1	-0.904	-0.969	41.520	-0.019	-0.019	0.000	0.000	0.000	0.000
558	A	556	PHE	0	-0.029	0.003	32.704	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	557	LYS	1	0.935	0.959	38.489	0.024	0.024	0.000	0.000	0.000	0.000
560	A	558	VAL	0	0.007	0.013	33.818	-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:GLY)