FMO DATABASE

FMODB ID: MNZYZ

Calculation Name: 5I61-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I61

Chain ID: A

ChEMBL ID:

UniProt ID: Q50LE4

Base Structure: X-ray

Registration Date: 2023-09-23

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	534
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11815936.384376
FMO2-HF: Nuclear repulsion	11599381.450107
FMO2-HF: Total energy	-216554.934269
FMO2-MP2: Total energy	-217177.887179

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.
-0.833	3.559	1.27	-2.76	-2.902	-0.012

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 : 0.046 / q_NPA : 0.013

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	VAL	0	-0.059	-0.013	3.808	1.515	2.481	-0.011	-0.539	-0.415	0.003
4	A	4	ALA	0	0.057	0.040	6.603	0.114	0.114	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.061	0.011	10.201	-0.136	-0.136	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.022	0.003	12.875	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.007	0.003	8.090	0.028	0.028	0.000	0.000	0.000	0.000
8	A	8	TRP	0	0.057	0.036	8.093	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.034	-0.024	11.296	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.950	0.980	13.057	0.310	0.310	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.032	0.059	8.928	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.007	-0.014	10.739	0.074	0.074	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.026	-0.016	15.387	0.035	0.035	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.027	0.000	15.143	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.030	0.002	18.807	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.009	-0.014	17.489	0.021	0.021	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.032	0.014	18.618	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.044	0.022	20.156	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.001	0.011	13.548	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.933	0.973	15.090	0.253	0.253	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.012	0.001	16.537	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.059	-0.049	14.465	0.039	0.039	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.042	0.005	10.853	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.010	0.015	14.161	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.001	-0.001	16.359	0.035	0.035	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.031	-0.002	12.477	0.017	0.017	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.041	-0.027	11.997	0.020	0.020	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.024	-0.017	14.489	0.029	0.029	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.007	0.017	18.059	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.048	-0.037	19.341	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.040	0.016	22.911	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.933	-0.955	25.341	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.009	-0.001	28.320	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.023	-0.009	27.710	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.845	0.907	32.401	0.052	0.052	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.085	-0.067	36.030	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.024	-0.032	38.276	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.036	0.038	41.308	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.019	-0.018	42.757	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.929	0.971	43.724	0.045	0.045	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.035	-0.017	44.235	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	MET	0	0.023	0.038	45.509	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.013	0.004	41.741	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.059	0.012	36.719	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.883	-0.945	39.816	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.007	0.017	42.633	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.018	-0.004	42.239	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.038	-0.026	41.520	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.855	-0.931	44.393	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.866	-0.924	47.225	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.046	-0.025	45.929	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.023	0.010	46.808	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.830	0.892	48.764	0.027	0.027	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.925	0.966	51.798	0.032	0.032	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.016	0.013	46.299	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.047	0.001	50.707	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.032	-0.011	52.277	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.016	-0.018	48.866	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.929	-0.970	51.673	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.024	-0.009	53.057	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.004	-0.001	55.944	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	TRP	0	-0.020	-0.018	51.063	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.090	0.060	50.603	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.044	-0.007	46.949	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.056	-0.014	45.613	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.033	0.004	45.875	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.887	-0.940	44.605	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.026	-0.016	39.287	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.730	-0.822	41.199	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.874	-0.952	41.709	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-1.010	-0.995	37.419	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.039	-0.035	35.753	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.925	0.952	37.145	0.032	0.032	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.931	0.972	36.725	0.033	0.033	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.889	0.940	31.283	0.055	0.055	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.016	0.010	33.184	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.041	0.005	33.404	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.047	-0.009	29.560	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.009	-0.009	28.054	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.010	-0.011	26.703	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.022	0.015	24.180	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.047	-0.005	18.134	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.018	0.006	18.722	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.033	0.009	16.686	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.035	0.032	8.961	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.886	0.939	11.994	0.056	0.056	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.897	-0.964	13.019	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.910	0.961	13.603	0.290	0.290	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.035	-0.014	6.919	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.035	0.028	11.390	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.878	-0.952	13.954	-0.172	-0.172	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.052	-0.040	8.568	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.798	-0.876	9.975	-0.175	-0.175	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.029	0.000	12.003	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.059	-0.053	13.015	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.019	-0.027	9.025	-0.079	-0.079	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.860	-0.930	12.821	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.065	-0.037	15.023	0.027	0.027	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.036	-0.010	15.330	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.023	-0.015	16.775	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.889	0.964	19.472	0.067	0.067	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.865	-0.928	22.491	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.059	-0.009	21.858	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	0.005	27.136	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.009	-0.002	30.200	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.007	-0.007	28.840	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.821	-0.920	33.492	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.013	0.002	37.208	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.926	0.955	38.675	0.023	0.023	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.049	0.047	37.435	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.007	0.010	33.837	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.070	-0.033	37.518	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.044	0.016	41.009	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.025	0.012	37.668	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.842	0.895	36.903	0.053	0.053	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.089	-0.051	40.408	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.797	-0.858	41.001	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.018	-0.021	36.142	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.944	0.975	43.034	0.043	0.043	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.023	-0.017	45.704	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.028	0.008	41.727	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.020	-0.019	44.094	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.829	0.906	40.218	0.053	0.053	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.022	-0.013	35.364	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.873	0.935	35.207	0.081	0.081	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.020	-0.011	30.805	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.896	0.964	34.250	0.103	0.103	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.061	0.033	33.660	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.659	-0.822	28.933	-0.141	-0.141	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.016	0.013	32.249	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.022	-0.001	34.742	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.036	-0.038	30.195	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.021	0.007	29.496	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.009	0.002	31.706	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.011	-0.006	33.850	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.043	0.015	27.891	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.901	0.958	28.924	0.131	0.131	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.838	0.907	28.576	0.111	0.111	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.034	29.282	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.012	0.005	24.759	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.014	0.007	19.900	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.012	-0.011	21.067	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.055	0.034	17.504	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.011	0.037	14.327	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.078	0.024	16.399	0.029	0.029	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.008	-0.027	17.592	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.007	0.017	16.862	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.006	-0.001	19.579	0.027	0.027	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.977	0.984	23.395	0.153	0.153	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.939	0.972	23.250	0.211	0.211	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.959	0.976	26.721	0.134	0.134	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.070	-0.023	27.912	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.027	0.009	24.158	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.034	0.037	27.100	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.031	0.022	29.117	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.935	0.987	24.885	0.190	0.190	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.052	-0.047	23.959	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.001	0.010	26.017	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.006	0.001	28.887	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.158	-0.105	24.472	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.849	-0.910	24.421	-0.140	-0.140	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.045	-0.020	20.026	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.049	0.027	19.566	0.019	0.019	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.023	-0.003	13.048	-0.042	-0.042	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.901	-0.941	15.825	-0.113	-0.113	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.034	0.015	14.527	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.904	0.932	5.467	0.118	0.118	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.018	0.020	8.626	-0.166	-0.166	0.000	0.000	0.000	0.000
169	A	169	CYS	0	0.020	0.017	12.168	0.081	0.081	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.035	0.044	14.730	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.017	-0.008	16.833	0.012	0.012	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.976	1.003	19.596	0.142	0.142	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.029	-0.033	21.052	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.068	-0.031	24.724	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.037	0.016	27.365	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.925	0.973	20.588	0.218	0.218	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.924	-0.952	18.349	-0.212	-0.212	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.101	-0.056	17.118	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.002	-0.008	12.507	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.002	-0.018	14.031	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.009	-0.018	9.894	-0.082	-0.082	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.032	-0.004	11.910	0.088	0.088	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.036	-0.010	11.099	-0.143	-0.143	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.025	0.024	10.618	0.077	0.077	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.022	0.013	12.636	0.029	0.029	0.000	0.000	0.000	0.000
186	A	186	TRP	0	-0.054	-0.030	16.100	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.867	0.943	18.633	0.185	0.185	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.061	0.050	21.930	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.057	-0.038	24.416	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.783	-0.859	26.952	-0.087	-0.087	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.035	-0.053	28.986	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.007	0.023	29.970	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.071	0.033	32.216	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.943	0.970	30.996	0.032	0.032	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.034	0.008	28.337	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.005	-0.012	25.700	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.881	-0.925	26.274	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.109	-0.030	24.593	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.935	0.965	23.799	0.072	0.072	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.036	0.016	18.842	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.846	0.920	19.144	0.156	0.156	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.001	13.884	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.030	-0.008	16.674	0.015	0.015	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.011	0.004	11.391	-0.079	-0.079	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.044	-0.031	15.499	0.049	0.049	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.015	0.008	15.901	-0.062	-0.062	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.020	0.003	15.730	0.027	0.027	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.010	-0.014	18.408	0.035	0.035	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.046	0.016	21.359	0.020	0.020	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.060	0.031	18.012	0.017	0.017	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.020	-0.011	21.319	0.013	0.013	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.033	-0.025	23.425	0.021	0.021	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.973	0.981	24.408	0.163	0.163	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.768	-0.874	21.691	-0.225	-0.225	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.027	-0.030	25.822	0.016	0.016	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.027	-0.013	28.605	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.036	0.033	29.699	0.011	0.011	0.000	0.000	0.000	0.000
218	A	218	TYR	0	0.000	-0.024	25.638	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.001	0.006	30.778	0.011	0.011	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.020	-0.013	33.145	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.038	0.033	32.048	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.002	-0.005	31.660	0.005	0.005	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.034	-0.019	35.318	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.037	-0.012	38.423	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.059	0.016	36.983	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	GLN	0	-0.074	-0.052	37.801	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.910	0.954	40.569	0.070	0.070	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.001	0.004	42.158	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.002	0.016	43.070	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.018	-0.006	40.049	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.053	0.027	35.417	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.033	0.021	38.767	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.052	0.021	36.290	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	TRP	0	-0.040	-0.019	31.794	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.063	-0.020	37.024	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.015	-0.022	40.606	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	MET	0	0.092	0.070	38.611	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.738	-0.861	42.095	-0.056	-0.056	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.079	-0.030	42.973	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.008	-0.002	39.684	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.713	-0.870	42.874	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.961	0.986	46.030	0.049	0.049	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.838	0.944	42.645	0.054	0.054	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.043	0.014	42.479	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.004	-0.002	46.209	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	LYN	0	0.024	0.018	47.590	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	MET	0	-0.026	0.001	44.341	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.003	-0.013	47.029	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.828	-0.895	50.619	-0.030	-0.030	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.073	-0.049	50.881	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.836	0.959	49.300	0.029	0.029	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.073	0.042	51.512	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.014	-0.007	53.183	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.894	0.935	54.558	0.018	0.018	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.738	-0.854	49.377	-0.025	-0.025	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.049	-0.030	45.729	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.001	0.000	43.625	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.007	-0.001	39.251	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	CYS	0	-0.056	-0.013	38.584	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.016	-0.007	34.381	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.864	-0.950	30.482	-0.077	-0.077	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.007	-0.001	27.309	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.008	0.005	25.657	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.920	0.944	19.611	0.100	0.100	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.122	0.068	22.396	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.738	-0.757	19.972	-0.183	-0.183	0.000	0.000	0.000	0.000
267	A	267	GLN	0	-0.005	-0.016	17.564	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.051	0.013	18.907	0.009	0.009	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.007	0.028	21.383	0.012	0.012	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.024	0.011	20.389	-0.023	-0.023	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.048	-0.001	19.603	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.006	-0.021	22.320	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	CYS	0	0.000	0.006	24.683	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.068	-0.046	19.300	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.026	-0.015	24.874	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.076	0.045	27.333	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.007	0.001	27.078	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.914	0.958	26.018	0.099	0.099	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.817	-0.880	28.932	-0.052	-0.052	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.024	-0.021	32.351	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.028	-0.019	28.730	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.018	-0.018	32.532	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.849	-0.909	34.008	-0.052	-0.052	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.027	0.020	35.063	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.054	-0.010	31.908	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	THR	0	0.038	0.024	36.404	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.037	0.016	37.749	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.032	0.006	34.992	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.846	-0.941	32.963	-0.088	-0.088	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.015	0.009	31.540	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.008	0.018	31.066	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.840	-0.925	28.381	-0.118	-0.118	0.000	0.000	0.000	0.000
293	A	293	TRP	0	-0.053	-0.046	27.015	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.034	-0.030	26.301	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.946	-0.963	24.914	-0.105	-0.105	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.797	0.891	22.771	0.124	0.124	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.019	-0.027	21.781	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.050	-0.009	22.109	-0.021	-0.021	0.000	0.000	0.000	0.000
299	A	299	PRO	0	0.053	0.009	19.727	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.011	0.014	16.732	-0.028	-0.028	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.770	0.875	16.769	0.132	0.132	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.008	-0.027	17.212	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.001	0.005	13.968	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.060	-0.006	12.618	-0.055	-0.055	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.025	0.012	8.114	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.014	0.011	7.775	0.165	0.165	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.005	-0.005	6.536	-0.459	-0.459	0.000	0.000	0.000	0.000
308	A	308	TYR	0	0.013	-0.014	2.919	-0.581	0.412	0.514	-0.637	-0.870	-0.005
309	A	309	ASN	0	0.035	-0.009	7.205	0.328	0.328	0.000	0.000	0.000	0.000
310	A	310	TRP	0	-0.017	-0.005	8.067	-0.216	-0.216	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.003	-0.006	7.824	0.059	0.059	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.899	-0.942	3.494	-1.915	-1.496	0.013	-0.136	-0.296	0.000
313	A	313	ILE	0	-0.026	-0.022	2.967	1.223	1.843	0.072	-0.282	-0.409	0.001
314	A	314	ARG	1	0.848	0.926	2.771	-2.834	-1.518	0.683	-1.143	-0.857	-0.011
315	A	315	TYR	0	-0.045	-0.065	3.981	0.417	0.495	-0.001	-0.023	-0.055	0.000
316	A	316	GLY	0	0.036	0.014	7.004	0.108	0.108	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.009	-0.003	10.218	-0.052	-0.052	0.000	0.000	0.000	0.000
318	A	318	HIS	1	0.785	0.876	11.742	0.444	0.444	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.045	0.025	14.589	0.022	0.022	0.000	0.000	0.000	0.000
320	A	320	MET	0	-0.048	0.001	16.983	-0.045	-0.045	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.020	0.020	16.432	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.115	-0.137	17.245	0.015	0.015	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.018	-0.018	18.556	-0.027	-0.027	0.000	0.000	0.000	0.000
324	A	324	SER	0	0.017	0.002	20.020	0.007	0.007	0.000	0.000	0.000	0.000
325	A	325	GLY	0	-0.039	-0.008	21.314	0.020	0.020	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.004	-0.025	24.020	0.018	0.018	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.024	-0.046	22.555	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	328	ASN	0	0.063	0.022	24.364	0.008	0.008	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.035	0.007	27.884	0.011	0.011	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.695	-0.801	25.102	-0.142	-0.142	0.000	0.000	0.000	0.000
331	A	331	GLH	0	-0.015	-0.041	23.691	0.014	0.014	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.002	-0.018	27.869	0.009	0.009	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.055	-0.021	31.212	0.008	0.008	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.029	0.014	28.549	0.006	0.006	0.000	0.000	0.000	0.000
335	A	335	HIS	0	-0.027	-0.032	30.930	0.012	0.012	0.000	0.000	0.000	0.000
336	A	336	ARG	1	0.777	0.851	32.355	0.061	0.061	0.000	0.000	0.000	0.000
337	A	337	VAL	0	-0.018	-0.015	33.725	0.005	0.005	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.000	0.012	30.458	0.005	0.005	0.000	0.000	0.000	0.000
339	A	339	GLN	0	-0.001	0.005	34.926	0.005	0.005	0.000	0.000	0.000	0.000
340	A	340	HIS	0	-0.038	-0.036	38.133	0.006	0.006	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.766	-0.875	35.032	-0.040	-0.040	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.034	0.004	38.350	0.004	0.004	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.037	0.025	39.878	0.003	0.003	0.000	0.000	0.000	0.000
344	A	344	ILE	0	-0.018	-0.007	41.558	0.002	0.002	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.057	-0.034	39.913	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	HIS	0	-0.031	-0.007	42.411	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	HIS	0	-0.059	-0.021	45.565	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.003	0.003	46.836	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	THR	0	-0.031	-0.016	46.500	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.016	-0.004	41.028	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	ASN	0	0.041	0.029	44.954	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	PRO	0	0.044	0.032	44.584	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	353	ASN	0	-0.073	-0.049	44.451	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	354	SER	0	0.024	0.002	41.338	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	355	GLN	0	-0.049	-0.028	39.203	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	356	CYS	0	-0.008	0.012	34.289	0.002	0.002	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.059	-0.037	31.184	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.024	0.015	28.831	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.941	-0.951	27.064	-0.100	-0.100	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.749	-0.879	29.159	-0.066	-0.066	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.001	-0.019	32.797	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	362	VAL	0	-0.022	-0.001	35.940	0.003	0.003	0.000	0.000	0.000	0.000
363	A	363	LEU	0	0.023	-0.006	38.660	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	THR	0	-0.019	-0.022	41.810	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	TYR	0	0.039	0.012	41.906	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	PRO	0	-0.019	-0.010	47.037	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	GLY	0	0.017	0.005	48.889	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	ILE	0	-0.086	-0.012	42.102	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	SER	0	0.024	0.005	44.018	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.059	0.006	40.068	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.927	-0.957	39.241	-0.020	-0.020	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.821	-0.912	39.136	-0.022	-0.022	0.000	0.000	0.000	0.000
373	A	373	VAL	0	-0.047	-0.024	36.731	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	374	MET	0	-0.013	-0.002	33.481	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	GLN	0	0.003	0.032	34.183	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	376	SER	0	-0.023	-0.015	34.756	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	TYR	0	0.035	-0.016	32.023	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	SER	0	0.025	-0.026	29.925	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	379	ARG	1	0.884	0.968	29.407	0.032	0.032	0.000	0.000	0.000	0.000
380	A	380	HIS	1	0.739	0.838	28.578	0.049	0.049	0.000	0.000	0.000	0.000
381	A	381	GLY	0	0.054	0.039	25.000	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.101	-0.050	24.426	-0.011	-0.011	0.000	0.000	0.000	0.000
383	A	383	ASP	-1	-0.905	-0.954	24.915	-0.044	-0.044	0.000	0.000	0.000	0.000
384	A	384	MET	0	-0.003	-0.007	26.876	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	385	ASN	0	0.045	0.028	29.162	0.009	0.009	0.000	0.000	0.000	0.000
386	A	386	LEU	0	0.070	0.040	31.817	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.940	-0.958	35.432	-0.030	-0.030	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.872	0.937	30.515	0.059	0.059	0.000	0.000	0.000	0.000
389	A	389	GLN	0	-0.081	-0.046	32.886	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	390	TYR	0	-0.046	-0.053	37.032	0.002	0.002	0.000	0.000	0.000	0.000
391	A	391	VAL	0	0.000	-0.012	40.494	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	392	SER	0	0.060	0.041	43.769	0.002	0.002	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.881	0.936	47.132	0.021	0.021	0.000	0.000	0.000	0.000
394	A	394	GLN	0	-0.039	-0.012	49.639	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	ASP	-1	-0.776	-0.824	46.529	-0.034	-0.034	0.000	0.000	0.000	0.000
396	A	396	CYS	0	-0.004	-0.002	42.589	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	THR	0	-0.016	-0.022	39.372	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	398	TYR	0	0.017	0.001	35.993	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	399	LEU	0	-0.031	-0.017	34.108	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.859	0.932	31.763	0.084	0.084	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.806	0.919	36.973	0.058	0.058	0.000	0.000	0.000	0.000
402	A	402	TRP	0	0.061	0.039	40.664	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	HIS	0	-0.040	-0.012	42.762	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	404	HIS	0	0.096	0.047	46.183	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	THR	0	0.021	0.005	49.458	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.872	-0.948	51.975	-0.027	-0.027	0.000	0.000	0.000	0.000
407	A	407	TYR	0	-0.107	-0.062	50.290	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	ARG	1	0.734	0.829	51.794	0.030	0.030	0.000	0.000	0.000	0.000
409	A	409	VAL	0	0.002	-0.001	52.450	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	ASP	-1	-0.909	-0.953	53.893	-0.036	-0.036	0.000	0.000	0.000	0.000
411	A	411	GLY	0	-0.027	-0.012	55.812	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	MET	0	-0.060	-0.028	50.508	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	CYS	0	0.008	0.018	49.209	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	VAL	0	-0.026	-0.005	47.702	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	415	GLY	0	0.001	0.000	44.008	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	VAL	0	-0.052	-0.032	44.865	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	417	TYR	0	0.004	-0.006	36.461	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	418	SER	0	0.001	0.001	39.871	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	THR	0	-0.013	-0.048	41.327	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	420	MET	0	-0.033	0.007	41.271	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	421	ARG	1	0.942	0.958	31.528	0.075	0.075	0.000	0.000	0.000	0.000
422	A	422	ALA	0	-0.030	-0.024	37.710	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	423	LEU	0	0.036	0.001	39.644	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	424	GLY	0	0.016	0.017	37.063	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	ARG	1	0.785	0.888	30.688	0.089	0.089	0.000	0.000	0.000	0.000
426	A	426	LEU	0	-0.011	0.009	36.296	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	427	ALA	0	0.025	0.042	38.527	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	MET	0	-0.017	0.007	33.115	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	GLN	0	0.003	-0.009	32.472	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.857	-0.942	25.038	-0.151	-0.151	0.000	0.000	0.000	0.000
431	A	431	ARG	1	0.930	0.936	24.344	0.156	0.156	0.000	0.000	0.000	0.000
432	A	432	TYR	0	0.049	0.037	29.231	0.008	0.008	0.000	0.000	0.000	0.000
433	A	433	TYR	0	-0.077	-0.036	31.398	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	434	ASP	-1	-0.854	-0.917	34.457	-0.067	-0.067	0.000	0.000	0.000	0.000
435	A	435	PRO	0	-0.005	-0.030	36.523	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	ASP	-1	-0.943	-0.971	40.058	-0.059	-0.059	0.000	0.000	0.000	0.000
437	A	437	VAL	0	-0.004	0.017	36.153	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	TRP	0	-0.067	-0.038	32.744	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	439	GLY	0	0.003	0.013	39.173	0.001	0.001	0.000	0.000	0.000	0.000
440	A	440	GLU	-1	-0.890	-0.963	41.727	-0.051	-0.051	0.000	0.000	0.000	0.000
441	A	441	LYS	1	0.918	0.954	43.998	0.055	0.055	0.000	0.000	0.000	0.000
442	A	442	MET	0	0.027	0.025	37.254	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	VAL	0	-0.002	-0.001	38.939	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	444	THR	0	0.030	0.015	40.508	0.001	0.001	0.000	0.000	0.000	0.000
445	A	445	LEU	0	-0.007	-0.003	41.187	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	ARG	1	0.873	0.949	33.800	0.082	0.082	0.000	0.000	0.000	0.000
447	A	447	TYR	0	0.014	0.000	39.017	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	448	LEU	0	0.016	0.009	41.530	0.001	0.001	0.000	0.000	0.000	0.000
449	A	449	SER	0	-0.070	-0.035	38.638	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	450	ILE	0	-0.024	-0.008	36.792	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	451	ILE	0	0.049	0.017	39.818	0.001	0.001	0.000	0.000	0.000	0.000
452	A	452	GLU	-1	-0.742	-0.866	42.607	-0.052	-0.052	0.000	0.000	0.000	0.000
453	A	453	ASN	0	-0.049	-0.036	38.542	0.000	0.000	0.000	0.000	0.000	0.000
454	A	454	VAL	0	-0.049	-0.023	42.153	0.001	0.001	0.000	0.000	0.000	0.000
455	A	455	LYS	1	0.856	0.938	44.900	0.058	0.058	0.000	0.000	0.000	0.000
456	A	456	TYR	0	-0.007	-0.016	46.568	0.002	0.002	0.000	0.000	0.000	0.000
457	A	457	HIS	0	0.003	0.024	45.801	0.002	0.002	0.000	0.000	0.000	0.000
458	A	458	PRO	0	0.047	0.028	48.859	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	LEU	0	0.006	0.016	50.649	0.001	0.001	0.000	0.000	0.000	0.000
460	A	460	LYS	1	0.909	0.963	49.643	0.039	0.039	0.000	0.000	0.000	0.000
461	A	461	GLU	-1	-0.805	-0.894	50.593	-0.039	-0.039	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.821	-0.917	53.250	-0.033	-0.033	0.000	0.000	0.000	0.000
463	A	463	PHE	0	-0.032	-0.025	43.707	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	464	LEU	0	-0.001	-0.003	48.880	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	465	ASP	-1	-0.837	-0.911	50.154	-0.035	-0.035	0.000	0.000	0.000	0.000
466	A	466	PHE	0	-0.085	-0.049	46.255	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	CYS	0	-0.024	-0.006	46.059	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	468	ILE	0	-0.023	0.002	47.950	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	469	LYS	1	0.930	0.966	50.387	0.032	0.032	0.000	0.000	0.000	0.000
470	A	470	GLY	0	0.059	0.028	47.441	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	ASP	-1	-0.776	-0.885	46.378	-0.052	-0.052	0.000	0.000	0.000	0.000
472	A	472	LYS	1	0.953	0.991	47.740	0.042	0.042	0.000	0.000	0.000	0.000
473	A	473	THR	0	0.005	-0.004	48.493	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	ARG	1	0.912	0.956	50.244	0.036	0.036	0.000	0.000	0.000	0.000
475	A	475	LEU	0	0.021	-0.009	45.855	0.000	0.000	0.000	0.000	0.000	0.000
476	A	476	GLY	0	0.029	0.004	48.461	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	477	LEU	0	-0.067	-0.037	50.060	0.001	0.001	0.000	0.000	0.000	0.000
478	A	478	GLY	0	-0.049	-0.020	52.623	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	ILE	0	-0.030	-0.005	47.843	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	PRO	0	0.021	-0.001	52.284	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	GLY	0	0.034	0.023	53.751	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	482	PHE	0	-0.015	-0.007	45.869	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	483	LEU	0	0.000	-0.018	50.496	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	484	ASP	-1	-0.899	-0.945	52.507	-0.040	-0.040	0.000	0.000	0.000	0.000
485	A	485	ASN	0	-0.047	-0.013	49.992	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	ILE	0	0.042	0.027	46.976	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	487	ALA	0	0.035	0.021	47.118	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	488	GLY	0	0.010	0.003	46.402	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	489	GLU	-1	-0.890	-0.972	45.798	-0.060	-0.060	0.000	0.000	0.000	0.000
490	A	490	ALA	0	-0.002	-0.003	43.005	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	491	GLN	0	-0.060	-0.037	41.616	-0.005	-0.005	0.000	0.000	0.000	0.000
492	A	492	LYS	1	0.882	0.950	41.028	0.057	0.057	0.000	0.000	0.000	0.000
493	A	493	ALA	0	-0.009	0.013	39.323	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	494	ILE	0	-0.047	-0.003	35.780	-0.006	-0.006	0.000	0.000	0.000	0.000
495	A	495	ASP	-1	-0.747	-0.860	31.239	-0.133	-0.133	0.000	0.000	0.000	0.000
496	A	496	MET	0	-0.036	-0.019	32.348	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	497	MET	0	-0.067	-0.070	29.770	0.000	0.000	0.000	0.000	0.000	0.000
498	A	498	PRO	0	0.044	0.064	34.283	0.005	0.005	0.000	0.000	0.000	0.000
499	A	499	ASP	-1	-0.744	-0.880	33.370	-0.109	-0.109	0.000	0.000	0.000	0.000
500	A	500	PHE	0	0.072	0.033	32.140	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	501	LEU	0	0.057	0.028	32.772	-0.003	-0.003	0.000	0.000	0.000	0.000
502	A	502	GLY	0	-0.066	-0.054	32.551	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	503	TYR	0	0.025	0.027	26.415	-0.013	-0.013	0.000	0.000	0.000	0.000
504	A	504	THR	0	0.025	0.000	28.966	-0.004	-0.004	0.000	0.000	0.000	0.000
505	A	505	LYS	1	0.857	0.968	31.081	0.105	0.105	0.000	0.000	0.000	0.000
506	A	506	SER	0	-0.026	-0.007	27.516	0.000	0.000	0.000	0.000	0.000	0.000
507	A	507	LEU	0	0.002	0.011	24.071	0.000	0.000	0.000	0.000	0.000	0.000
508	A	508	GLN	0	0.137	0.041	22.553	-0.027	-0.027	0.000	0.000	0.000	0.000
509	A	509	TYR	0	-0.115	-0.005	20.651	-0.012	-0.012	0.000	0.000	0.000	0.000
510	A	510	ASP	-1	-0.909	-0.957	24.381	-0.145	-0.145	0.000	0.000	0.000	0.000
511	A	511	GLY	0	0.112	0.058	27.780	0.005	0.005	0.000	0.000	0.000	0.000
512	A	512	ASP	-1	-0.830	-0.924	29.038	-0.094	-0.094	0.000	0.000	0.000	0.000
513	A	513	LEU	0	-0.098	-0.038	32.049	0.004	0.004	0.000	0.000	0.000	0.000
514	A	514	ARG	1	0.766	0.836	33.479	0.084	0.084	0.000	0.000	0.000	0.000
515	A	515	ARG	1	0.853	0.952	36.753	0.088	0.088	0.000	0.000	0.000	0.000
516	A	516	ASN	0	0.003	-0.013	39.698	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	517	ALA	0	-0.020	-0.023	39.858	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	518	ALA	0	0.055	0.023	40.774	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	519	ALA	0	0.074	0.041	42.592	0.001	0.001	0.000	0.000	0.000	0.000
520	A	520	GLY	0	0.032	0.004	45.336	0.003	0.003	0.000	0.000	0.000	0.000
521	A	521	ILE	0	-0.029	-0.009	43.937	0.001	0.001	0.000	0.000	0.000	0.000
522	A	522	GLU	-1	-0.927	-0.971	46.194	-0.047	-0.047	0.000	0.000	0.000	0.000
523	A	523	ASN	0	-0.028	-0.017	48.985	0.004	0.004	0.000	0.000	0.000	0.000
524	A	524	TRP	0	-0.069	-0.018	41.311	0.000	0.000	0.000	0.000	0.000	0.000
525	A	525	TRP	0	0.054	0.020	47.208	0.001	0.001	0.000	0.000	0.000	0.000
526	A	526	VAL	0	0.009	-0.009	45.738	0.002	0.002	0.000	0.000	0.000	0.000
527	A	527	VAL	0	-0.010	-0.009	47.807	0.001	0.001	0.000	0.000	0.000	0.000
528	A	528	GLN	0	-0.045	-0.022	50.372	0.003	0.003	0.000	0.000	0.000	0.000
529	A	529	ALA	0	0.013	0.013	51.930	0.002	0.002	0.000	0.000	0.000	0.000
530	A	530	LEU	0	0.009	0.005	49.114	0.002	0.002	0.000	0.000	0.000	0.000
531	A	531	LYS	1	0.929	0.959	53.363	0.045	0.045	0.000	0.000	0.000	0.000
532	A	532	SER	0	-0.068	-0.028	56.072	0.002	0.002	0.000	0.000	0.000	0.000
533	A	533	ARG	1	0.796	0.872	54.623	0.037	0.037	0.000	0.000	0.000	0.000
534	A	534	ARG	1	0.839	0.945	56.640	0.038	0.038	0.000	0.000	0.000	0.000

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