FMO DATABASE

FMODB ID: LZLZ9

Calculation Name: 5J5U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J5U

Chain ID: A

ChEMBL ID:

UniProt ID: A5FB55

Base Structure: X-ray

Registration Date: 2023-06-21

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	451
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8782627.608608
FMO2-HF: Nuclear repulsion	8606677.922607
FMO2-HF: Total energy	-175949.686002
FMO2-MP2: Total energy	-176465.154102

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:36:ASN)

Summations of interaction energy for fragment #1(A:36:ASN)

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.
2.205	6.424	0.129	-1.568	-2.782	-0.001

Interaction energy analysis for fragmet #1(A:36:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.010

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	38	ALA	0	0.054	0.033	3.846	-2.011	-0.351	-0.005	-0.651	-1.004	0.002
4	A	39	GLY	0	0.004	-0.001	3.489	0.087	0.510	0.010	-0.083	-0.351	0.000
5	A	40	GLN	0	0.005	-0.007	3.104	-0.411	1.413	0.126	-0.820	-1.130	-0.003
6	A	41	LEU	0	-0.005	0.004	5.283	1.069	1.178	-0.001	-0.004	-0.104	0.000
7	A	42	THR	0	-0.012	-0.041	7.569	0.346	0.346	0.000	0.000	0.000	0.000
8	A	43	PHE	0	-0.043	-0.018	7.876	0.390	0.390	0.000	0.000	0.000	0.000
9	A	44	THR	0	0.026	0.002	9.266	0.460	0.460	0.000	0.000	0.000	0.000
10	A	45	GLN	0	0.007	-0.004	11.443	0.140	0.140	0.000	0.000	0.000	0.000
11	A	46	LEU	0	-0.028	-0.011	11.948	0.133	0.133	0.000	0.000	0.000	0.000
12	A	47	CYS	0	-0.054	-0.021	12.835	0.147	0.147	0.000	0.000	0.000	0.000
13	A	48	MET	0	-0.032	-0.004	15.365	0.109	0.109	0.000	0.000	0.000	0.000
14	A	49	SER	0	-0.042	-0.037	17.705	0.057	0.057	0.000	0.000	0.000	0.000
15	A	50	GLY	0	0.038	0.026	18.204	0.052	0.052	0.000	0.000	0.000	0.000
16	A	51	ASP	-1	-0.828	-0.898	18.343	-0.553	-0.553	0.000	0.000	0.000	0.000
17	A	52	GLY	0	0.024	-0.008	19.964	0.051	0.051	0.000	0.000	0.000	0.000
18	A	53	TYR	0	-0.069	-0.009	22.505	0.044	0.044	0.000	0.000	0.000	0.000
19	A	54	TYR	0	0.013	-0.024	18.480	0.064	0.064	0.000	0.000	0.000	0.000
20	A	55	GLN	0	0.032	0.039	21.966	0.068	0.068	0.000	0.000	0.000	0.000
21	A	56	HIS	0	-0.001	0.008	25.509	0.011	0.011	0.000	0.000	0.000	0.000
22	A	57	ARG	1	0.834	0.928	27.141	0.290	0.290	0.000	0.000	0.000	0.000
23	A	58	THR	0	0.031	0.006	26.305	0.024	0.024	0.000	0.000	0.000	0.000
24	A	59	ASN	0	-0.089	-0.052	26.577	0.043	0.043	0.000	0.000	0.000	0.000
25	A	60	LEU	0	-0.010	-0.001	28.939	0.018	0.018	0.000	0.000	0.000	0.000
26	A	61	ILE	0	0.017	0.009	31.517	0.016	0.016	0.000	0.000	0.000	0.000
27	A	62	TYR	0	-0.022	-0.035	31.831	0.012	0.012	0.000	0.000	0.000	0.000
28	A	63	SER	0	-0.037	-0.007	30.382	0.014	0.014	0.000	0.000	0.000	0.000
29	A	64	GLY	0	0.003	-0.008	32.848	0.011	0.011	0.000	0.000	0.000	0.000
30	A	65	GLY	0	0.011	0.006	34.571	0.007	0.007	0.000	0.000	0.000	0.000
31	A	66	PHE	0	-0.014	-0.018	34.542	0.009	0.009	0.000	0.000	0.000	0.000
32	A	67	VAL	0	-0.014	-0.003	35.488	0.008	0.008	0.000	0.000	0.000	0.000
33	A	68	GLN	0	0.057	0.015	38.261	0.002	0.002	0.000	0.000	0.000	0.000
34	A	69	HIS	1	0.791	0.940	33.952	0.170	0.170	0.000	0.000	0.000	0.000
35	A	70	TYR	0	-0.019	-0.022	32.997	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	71	SER	0	-0.014	-0.003	38.751	0.006	0.006	0.000	0.000	0.000	0.000
37	A	72	GLY	0	0.026	0.023	41.376	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	73	SER	0	0.029	0.018	37.239	0.007	0.007	0.000	0.000	0.000	0.000
39	A	74	TRP	0	0.059	0.025	38.775	0.007	0.007	0.000	0.000	0.000	0.000
40	A	75	ALA	0	0.065	0.031	35.360	0.007	0.007	0.000	0.000	0.000	0.000
41	A	76	VAL	0	0.037	0.015	34.997	0.007	0.007	0.000	0.000	0.000	0.000
42	A	77	THR	0	-0.018	-0.020	37.447	0.008	0.008	0.000	0.000	0.000	0.000
43	A	78	GLU	-1	-0.765	-0.873	40.545	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	79	TYR	0	-0.041	-0.022	36.886	0.005	0.005	0.000	0.000	0.000	0.000
45	A	80	GLY	0	0.035	0.002	37.151	0.006	0.006	0.000	0.000	0.000	0.000
46	A	81	SER	0	-0.058	-0.025	37.726	0.008	0.008	0.000	0.000	0.000	0.000
47	A	82	LYS	1	0.836	0.925	41.045	0.108	0.108	0.000	0.000	0.000	0.000
48	A	83	PHE	0	-0.037	0.014	39.970	0.007	0.007	0.000	0.000	0.000	0.000
49	A	84	LYS	1	0.791	0.890	39.737	0.106	0.106	0.000	0.000	0.000	0.000
50	A	85	LYS	1	0.900	0.972	37.067	0.062	0.062	0.000	0.000	0.000	0.000
51	A	86	VAL	0	0.030	0.025	33.651	0.003	0.003	0.000	0.000	0.000	0.000
52	A	87	ASP	-1	-0.814	-0.898	32.215	-0.106	-0.106	0.000	0.000	0.000	0.000
53	A	88	GLU	-1	-0.837	-0.922	28.555	-0.225	-0.225	0.000	0.000	0.000	0.000
54	A	89	TYR	0	-0.031	-0.025	28.631	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	90	ALA	0	0.031	0.023	29.472	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	91	THR	0	-0.014	0.006	27.003	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	92	ALA	0	0.019	0.011	25.025	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	93	LEU	0	-0.004	0.002	22.093	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	94	TRP	0	0.038	0.017	21.576	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	95	ARG	1	0.933	0.970	20.948	0.300	0.300	0.000	0.000	0.000	0.000
61	A	96	ASN	0	-0.048	-0.059	18.847	0.021	0.021	0.000	0.000	0.000	0.000
62	A	97	VAL	0	0.011	0.019	17.054	-0.074	-0.074	0.000	0.000	0.000	0.000
63	A	98	TYR	0	-0.034	-0.049	16.023	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	99	ALA	0	-0.052	-0.007	15.640	0.019	0.019	0.000	0.000	0.000	0.000
65	A	100	ASN	0	-0.036	-0.031	13.019	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	101	GLU	-1	-0.766	-0.870	11.577	-0.738	-0.738	0.000	0.000	0.000	0.000
67	A	102	LEU	0	0.032	0.018	11.654	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	103	LYS	1	0.981	0.984	9.353	0.601	0.601	0.000	0.000	0.000	0.000
69	A	104	ASN	0	-0.046	-0.020	6.505	-0.318	-0.318	0.000	0.000	0.000	0.000
70	A	105	VAL	0	0.035	0.022	7.236	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	106	VAL	0	0.019	0.011	9.754	0.167	0.167	0.000	0.000	0.000	0.000
72	A	107	ASP	-1	-0.913	-0.960	5.523	1.524	1.524	0.000	0.000	0.000	0.000
73	A	108	ILE	0	-0.064	-0.026	5.470	0.598	0.598	0.000	0.000	0.000	0.000
74	A	109	ILE	0	-0.011	0.006	6.804	0.489	0.489	0.000	0.000	0.000	0.000
75	A	110	LYS	1	0.935	0.970	8.573	-2.125	-2.125	0.000	0.000	0.000	0.000
76	A	111	ASN	0	-0.042	-0.029	4.043	0.146	0.349	-0.001	-0.010	-0.193	0.000
77	A	112	THR	0	-0.049	-0.032	6.741	0.193	0.193	0.000	0.000	0.000	0.000
78	A	113	SER	0	-0.041	-0.015	8.968	-0.301	-0.301	0.000	0.000	0.000	0.000
79	A	114	ASN	0	-0.004	-0.008	12.148	-0.246	-0.246	0.000	0.000	0.000	0.000
80	A	115	ASP	-1	-0.850	-0.901	11.047	1.338	1.338	0.000	0.000	0.000	0.000
81	A	116	PRO	0	0.024	0.003	13.109	-0.075	-0.075	0.000	0.000	0.000	0.000
82	A	117	ALA	0	-0.032	-0.015	13.320	-0.140	-0.140	0.000	0.000	0.000	0.000
83	A	118	ALA	0	0.006	-0.006	9.658	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	119	SER	0	0.042	0.034	11.695	-0.103	-0.103	0.000	0.000	0.000	0.000
85	A	120	ASN	0	0.021	-0.013	14.383	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	121	MET	0	-0.026	0.003	7.553	-0.282	-0.282	0.000	0.000	0.000	0.000
87	A	122	ASN	0	0.008	0.016	11.237	-0.271	-0.271	0.000	0.000	0.000	0.000
88	A	123	ALA	0	0.023	0.006	12.059	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	124	VAL	0	0.012	0.013	12.365	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	125	ALA	0	-0.009	-0.006	10.175	-0.091	-0.091	0.000	0.000	0.000	0.000
91	A	126	LYS	1	0.912	0.943	12.165	-0.323	-0.323	0.000	0.000	0.000	0.000
92	A	127	ILE	0	-0.007	0.003	15.213	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	128	MET	0	-0.043	-0.016	12.643	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	129	LYS	1	0.906	0.965	13.988	-0.108	-0.108	0.000	0.000	0.000	0.000
95	A	130	VAL	0	0.007	0.015	15.543	0.011	0.011	0.000	0.000	0.000	0.000
96	A	131	MET	0	0.000	0.001	18.065	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	132	VAL	0	-0.046	-0.022	14.287	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	133	ALA	0	0.017	-0.005	17.817	0.013	0.013	0.000	0.000	0.000	0.000
99	A	134	GLN	0	-0.049	-0.040	20.010	0.004	0.004	0.000	0.000	0.000	0.000
100	A	135	ARG	1	0.849	0.921	18.445	0.393	0.393	0.000	0.000	0.000	0.000
101	A	136	LEU	0	0.004	0.013	20.267	0.012	0.012	0.000	0.000	0.000	0.000
102	A	137	THR	0	0.007	-0.004	23.565	0.017	0.017	0.000	0.000	0.000	0.000
103	A	138	ASP	-1	-0.744	-0.846	25.996	-0.094	-0.094	0.000	0.000	0.000	0.000
104	A	139	ILE	0	-0.021	0.002	26.890	0.004	0.004	0.000	0.000	0.000	0.000
105	A	140	TYR	0	-0.040	-0.057	25.039	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	141	GLY	0	0.035	0.011	28.826	0.014	0.014	0.000	0.000	0.000	0.000
107	A	142	ASP	-1	-0.818	-0.882	27.919	0.019	0.019	0.000	0.000	0.000	0.000
108	A	143	VAL	0	0.033	0.014	23.336	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	144	PRO	0	0.011	0.022	21.590	0.017	0.017	0.000	0.000	0.000	0.000
110	A	145	TYR	0	-0.002	-0.001	17.998	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	146	SER	0	-0.058	-0.036	18.946	0.036	0.036	0.000	0.000	0.000	0.000
112	A	147	GLU	-1	-0.871	-0.936	19.321	0.269	0.269	0.000	0.000	0.000	0.000
113	A	148	ALA	0	-0.025	-0.006	18.097	0.000	0.000	0.000	0.000	0.000	0.000
114	A	149	GLY	0	-0.006	-0.007	12.661	0.055	0.055	0.000	0.000	0.000	0.000
115	A	157	VAL	0	-0.008	-0.021	21.102	0.006	0.006	0.000	0.000	0.000	0.000
116	A	158	THR	0	-0.028	-0.020	22.479	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	159	PRO	0	-0.021	0.029	21.303	0.010	0.010	0.000	0.000	0.000	0.000
118	A	160	LYS	1	0.951	0.974	23.531	-0.199	-0.199	0.000	0.000	0.000	0.000
119	A	161	TYR	0	-0.008	-0.028	24.788	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	162	ASP	-1	-0.798	-0.896	23.660	0.133	0.133	0.000	0.000	0.000	0.000
121	A	163	LYS	1	0.977	0.978	26.935	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	164	GLN	0	0.064	0.015	28.313	0.013	0.013	0.000	0.000	0.000	0.000
123	A	165	GLN	0	-0.004	0.007	28.867	0.001	0.001	0.000	0.000	0.000	0.000
124	A	166	ASP	-1	-0.901	-0.959	28.027	0.090	0.090	0.000	0.000	0.000	0.000
125	A	167	ILE	0	-0.078	-0.030	23.445	0.011	0.011	0.000	0.000	0.000	0.000
126	A	168	TYR	0	0.000	-0.027	24.959	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	169	ASN	0	0.009	0.007	27.142	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	170	SER	0	-0.051	-0.020	22.185	0.009	0.009	0.000	0.000	0.000	0.000
129	A	171	PHE	0	0.004	-0.001	21.126	0.002	0.002	0.000	0.000	0.000	0.000
130	A	172	PHE	0	0.003	-0.001	23.652	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	173	LYS	1	0.931	0.973	23.366	-0.227	-0.227	0.000	0.000	0.000	0.000
132	A	174	ASP	-1	-0.863	-0.928	19.203	0.164	0.164	0.000	0.000	0.000	0.000
133	A	175	LEU	0	-0.056	-0.022	20.866	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	176	ASP	-1	-0.908	-0.953	22.714	0.082	0.082	0.000	0.000	0.000	0.000
135	A	177	GLU	-1	-0.885	-0.956	21.696	0.226	0.226	0.000	0.000	0.000	0.000
136	A	178	SER	0	-0.034	-0.042	18.636	0.030	0.030	0.000	0.000	0.000	0.000
137	A	179	PHE	0	-0.014	-0.003	20.123	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	180	THR	0	-0.030	-0.025	22.931	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	181	GLN	0	-0.042	0.007	15.611	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	182	LEU	0	-0.052	-0.009	17.098	0.023	0.023	0.000	0.000	0.000	0.000
141	A	183	ASN	0	0.040	0.009	19.425	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	184	ALA	0	0.056	0.025	19.746	0.002	0.002	0.000	0.000	0.000	0.000
143	A	185	SER	0	-0.064	-0.041	20.231	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	186	GLY	0	-0.014	0.004	17.291	0.056	0.056	0.000	0.000	0.000	0.000
145	A	187	GLY	0	0.060	0.039	13.983	0.073	0.073	0.000	0.000	0.000	0.000
146	A	188	SER	0	-0.060	-0.029	12.183	-0.134	-0.134	0.000	0.000	0.000	0.000
147	A	189	VAL	0	0.049	0.025	11.024	0.090	0.090	0.000	0.000	0.000	0.000
148	A	190	LYS	1	0.934	0.958	7.407	0.342	0.342	0.000	0.000	0.000	0.000
149	A	191	GLY	0	0.062	0.018	8.115	-0.230	-0.230	0.000	0.000	0.000	0.000
150	A	192	ASP	-1	-0.736	-0.842	9.057	-0.743	-0.743	0.000	0.000	0.000	0.000
151	A	193	LEU	0	-0.006	-0.023	12.469	0.056	0.056	0.000	0.000	0.000	0.000
152	A	194	PHE	0	-0.030	-0.002	14.987	0.059	0.059	0.000	0.000	0.000	0.000
153	A	195	TYR	0	0.000	-0.047	16.664	0.056	0.056	0.000	0.000	0.000	0.000
154	A	196	ASN	0	-0.056	-0.010	14.889	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	197	GLY	0	-0.031	-0.039	14.516	0.041	0.041	0.000	0.000	0.000	0.000
156	A	198	ASP	-1	-0.816	-0.833	15.109	-0.091	-0.091	0.000	0.000	0.000	0.000
157	A	199	ILE	0	0.028	-0.008	16.927	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	200	SER	0	-0.071	-0.096	19.230	0.014	0.014	0.000	0.000	0.000	0.000
159	A	201	LYS	1	0.923	0.951	21.031	0.244	0.244	0.000	0.000	0.000	0.000
160	A	202	TRP	0	-0.046	-0.026	14.868	0.017	0.017	0.000	0.000	0.000	0.000
161	A	203	LYS	1	0.868	0.947	20.053	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	204	LYS	1	0.910	0.961	22.929	0.138	0.138	0.000	0.000	0.000	0.000
163	A	205	LEU	0	-0.026	0.001	19.288	0.002	0.002	0.000	0.000	0.000	0.000
164	A	206	ALA	0	-0.005	-0.007	21.556	0.001	0.001	0.000	0.000	0.000	0.000
165	A	207	ASN	0	0.014	-0.009	22.937	0.022	0.022	0.000	0.000	0.000	0.000
166	A	208	THR	0	-0.004	-0.017	26.242	0.011	0.011	0.000	0.000	0.000	0.000
167	A	209	MET	0	-0.009	-0.001	22.188	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	210	ARG	1	0.813	0.928	25.564	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	211	LEU	0	0.039	0.010	27.335	0.010	0.010	0.000	0.000	0.000	0.000
170	A	212	ARG	1	0.807	0.882	25.129	0.196	0.196	0.000	0.000	0.000	0.000
171	A	213	LEU	0	-0.032	-0.020	24.561	0.005	0.005	0.000	0.000	0.000	0.000
172	A	214	ALA	0	-0.019	-0.011	29.184	0.009	0.009	0.000	0.000	0.000	0.000
173	A	215	MET	0	-0.038	-0.021	32.263	0.008	0.008	0.000	0.000	0.000	0.000
174	A	216	ARG	1	0.798	0.895	28.543	0.121	0.121	0.000	0.000	0.000	0.000
175	A	217	ILE	0	0.011	-0.005	31.997	0.004	0.004	0.000	0.000	0.000	0.000
176	A	218	SER	0	-0.043	-0.064	34.689	0.006	0.006	0.000	0.000	0.000	0.000
177	A	219	GLU	-1	-0.825	-0.884	37.930	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	220	VAL	0	-0.001	0.029	35.415	0.005	0.005	0.000	0.000	0.000	0.000
179	A	221	SER	0	-0.077	-0.050	35.967	0.010	0.010	0.000	0.000	0.000	0.000
180	A	222	PRO	0	0.070	0.034	37.443	0.001	0.001	0.000	0.000	0.000	0.000
181	A	223	ALA	0	0.035	0.025	39.530	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	224	GLU	-1	-0.875	-0.940	32.910	0.048	0.048	0.000	0.000	0.000	0.000
183	A	225	ALA	0	-0.023	-0.005	34.853	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	226	GLU	-1	-0.884	-0.951	35.544	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	227	LYS	1	0.926	0.961	33.646	-0.060	-0.060	0.000	0.000	0.000	0.000
186	A	228	GLN	0	-0.020	-0.018	30.294	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	229	ALA	0	0.027	0.016	32.263	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	230	LYS	1	0.972	0.995	34.208	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	231	ALA	0	-0.033	-0.024	31.579	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	232	ALA	0	-0.001	0.006	30.089	0.001	0.001	0.000	0.000	0.000	0.000
191	A	233	PHE	0	-0.020	-0.023	31.066	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	234	GLN	0	-0.071	-0.039	33.821	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	235	ASN	0	-0.036	-0.001	27.809	0.006	0.006	0.000	0.000	0.000	0.000
194	A	236	GLY	0	0.019	0.026	29.674	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	237	VAL	0	-0.039	-0.018	28.529	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	238	PHE	0	-0.019	-0.020	24.217	0.000	0.000	0.000	0.000	0.000	0.000
197	A	239	GLU	-1	-0.910	-0.970	29.243	-0.077	-0.077	0.000	0.000	0.000	0.000
198	A	240	SER	0	0.004	0.000	30.654	0.000	0.000	0.000	0.000	0.000	0.000
199	A	241	ASN	0	0.032	-0.015	30.021	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	242	ASP	-1	-0.892	-0.925	27.995	-0.219	-0.219	0.000	0.000	0.000	0.000
201	A	243	ASP	-1	-0.897	-0.947	25.563	-0.195	-0.195	0.000	0.000	0.000	0.000
202	A	244	ASN	0	0.039	0.050	24.821	0.004	0.004	0.000	0.000	0.000	0.000
203	A	245	CYS	0	-0.026	0.016	20.021	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	246	LEU	0	0.028	0.006	21.639	0.008	0.008	0.000	0.000	0.000	0.000
205	A	247	MET	0	0.006	0.022	14.947	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	248	HIS	0	0.022	0.005	19.777	0.044	0.044	0.000	0.000	0.000	0.000
207	A	249	HIS	0	0.009	0.023	18.950	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	250	LEU	0	-0.010	-0.008	19.004	0.046	0.046	0.000	0.000	0.000	0.000
209	A	263	PHE	0	0.004	0.007	14.140	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	264	ARG	1	0.966	0.958	11.772	1.470	1.470	0.000	0.000	0.000	0.000
211	A	265	GLY	0	-0.027	-0.004	18.049	0.035	0.035	0.000	0.000	0.000	0.000
212	A	266	ASN	0	0.027	0.034	21.171	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	267	GLY	0	0.050	0.002	22.298	0.021	0.021	0.000	0.000	0.000	0.000
214	A	268	LEU	0	0.001	-0.001	23.535	0.029	0.029	0.000	0.000	0.000	0.000
215	A	269	SER	0	-0.034	-0.037	26.606	0.029	0.029	0.000	0.000	0.000	0.000
216	A	270	TYR	0	-0.020	0.005	25.444	0.013	0.013	0.000	0.000	0.000	0.000
217	A	271	GLY	0	0.036	0.025	27.383	0.018	0.018	0.000	0.000	0.000	0.000
218	A	272	PHE	0	0.020	0.002	29.623	0.016	0.016	0.000	0.000	0.000	0.000
219	A	273	ILE	0	-0.094	-0.045	29.202	0.014	0.014	0.000	0.000	0.000	0.000
220	A	274	SER	0	-0.051	-0.046	29.915	0.006	0.006	0.000	0.000	0.000	0.000
221	A	275	ASP	-1	-0.862	-0.912	32.523	-0.207	-0.207	0.000	0.000	0.000	0.000
222	A	276	GLU	-1	-0.969	-0.994	35.201	-0.174	-0.174	0.000	0.000	0.000	0.000
223	A	277	HIS	0	-0.084	-0.043	34.063	0.014	0.014	0.000	0.000	0.000	0.000
224	A	278	GLY	0	0.018	0.012	37.397	0.010	0.010	0.000	0.000	0.000	0.000
225	A	279	ASP	-1	-0.847	-0.933	35.381	-0.193	-0.193	0.000	0.000	0.000	0.000
226	A	280	HIS	0	-0.026	-0.028	38.480	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	281	PHE	0	0.012	-0.009	36.180	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	282	SER	0	-0.001	-0.047	40.626	0.007	0.007	0.000	0.000	0.000	0.000
229	A	283	SER	0	0.024	-0.007	42.860	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	284	LEU	0	0.027	0.031	43.005	0.002	0.002	0.000	0.000	0.000	0.000
231	A	285	LEU	0	-0.015	0.001	38.969	0.002	0.002	0.000	0.000	0.000	0.000
232	A	286	ILE	0	-0.035	-0.015	42.777	0.000	0.000	0.000	0.000	0.000	0.000
233	A	287	ASP	-1	-0.820	-0.915	45.144	-0.094	-0.094	0.000	0.000	0.000	0.000
234	A	288	TYR	0	-0.021	0.001	44.282	0.002	0.002	0.000	0.000	0.000	0.000
235	A	289	LEU	0	-0.028	-0.031	41.036	0.002	0.002	0.000	0.000	0.000	0.000
236	A	290	ARG	1	0.769	0.875	45.511	0.097	0.097	0.000	0.000	0.000	0.000
237	A	291	ASP	-1	-0.845	-0.910	48.740	-0.083	-0.083	0.000	0.000	0.000	0.000
238	A	292	ASN	0	-0.119	-0.065	47.981	0.009	0.009	0.000	0.000	0.000	0.000
239	A	293	GLY	0	0.004	0.005	49.345	0.001	0.001	0.000	0.000	0.000	0.000
240	A	294	ASP	-1	-0.731	-0.815	42.583	-0.124	-0.124	0.000	0.000	0.000	0.000
241	A	295	PRO	0	0.004	-0.009	43.028	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	296	ARG	1	0.810	0.869	37.621	0.131	0.131	0.000	0.000	0.000	0.000
243	A	297	LEU	0	0.006	0.020	40.884	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	298	LYS	1	0.970	0.976	42.722	0.114	0.114	0.000	0.000	0.000	0.000
245	A	299	MET	0	-0.024	0.023	37.533	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	300	LEU	0	0.014	0.042	36.139	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	301	ALA	0	0.025	0.007	38.905	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	302	THR	0	-0.029	-0.010	40.881	0.000	0.000	0.000	0.000	0.000	0.000
249	A	303	PRO	0	-0.027	-0.014	43.447	0.002	0.002	0.000	0.000	0.000	0.000
250	A	304	LYS	1	0.769	0.904	47.156	0.096	0.096	0.000	0.000	0.000	0.000
251	A	305	THR	0	-0.023	-0.017	48.110	0.002	0.002	0.000	0.000	0.000	0.000
252	A	306	GLY	0	-0.023	-0.015	50.836	0.003	0.003	0.000	0.000	0.000	0.000
253	A	307	SER	0	-0.027	-0.058	53.301	0.000	0.000	0.000	0.000	0.000	0.000
254	A	308	VAL	0	0.025	0.001	54.491	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	309	ASN	0	-0.081	-0.041	56.331	0.003	0.003	0.000	0.000	0.000	0.000
256	A	310	GLY	0	-0.014	-0.004	56.890	0.002	0.002	0.000	0.000	0.000	0.000
257	A	311	GLY	0	-0.028	-0.017	57.146	0.002	0.002	0.000	0.000	0.000	0.000
258	A	312	PRO	0	-0.021	-0.027	55.325	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	313	ILE	0	-0.013	0.023	53.132	0.004	0.004	0.000	0.000	0.000	0.000
260	A	314	GLY	0	0.012	0.009	56.254	0.000	0.000	0.000	0.000	0.000	0.000
261	A	315	PRO	0	-0.022	-0.037	58.275	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	316	GLY	0	-0.019	-0.005	58.971	0.003	0.003	0.000	0.000	0.000	0.000
263	A	317	GLU	-1	-0.747	-0.811	55.693	-0.089	-0.089	0.000	0.000	0.000	0.000
264	A	318	GLU	-1	-0.803	-0.901	51.957	-0.101	-0.101	0.000	0.000	0.000	0.000
265	A	319	LEU	0	0.013	-0.003	50.444	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	320	TYR	0	-0.060	-0.042	45.454	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	321	GLU	-1	-0.780	-0.887	48.235	-0.091	-0.091	0.000	0.000	0.000	0.000
268	A	322	GLY	0	0.013	0.010	45.320	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	323	VAL	0	-0.001	0.005	44.185	0.006	0.006	0.000	0.000	0.000	0.000
270	A	324	ARG	1	0.965	0.981	45.143	0.082	0.082	0.000	0.000	0.000	0.000
271	A	325	PRO	0	0.007	-0.010	43.753	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	326	GLY	0	0.028	0.021	44.315	0.006	0.006	0.000	0.000	0.000	0.000
273	A	327	VAL	0	-0.038	-0.006	46.005	0.003	0.003	0.000	0.000	0.000	0.000
274	A	328	PHE	0	-0.026	-0.007	42.768	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	329	ARG	1	0.944	0.945	42.444	0.158	0.158	0.000	0.000	0.000	0.000
276	A	330	TRP	0	-0.072	-0.039	43.399	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	331	GLU	-1	-0.907	-0.958	48.717	-0.096	-0.096	0.000	0.000	0.000	0.000
278	A	332	VAL	0	-0.021	0.008	48.021	0.004	0.004	0.000	0.000	0.000	0.000
279	A	333	VAL	0	0.003	0.008	51.075	0.001	0.001	0.000	0.000	0.000	0.000
280	A	334	GLY	0	0.070	0.033	54.267	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	335	GLY	0	-0.058	-0.025	51.544	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	336	SER	0	0.027	-0.007	46.106	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	337	ASN	0	-0.040	-0.025	47.544	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	338	ALA	0	-0.026	0.010	49.422	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	339	ALA	0	0.046	0.016	46.636	0.003	0.003	0.000	0.000	0.000	0.000
286	A	340	SER	0	0.002	0.005	44.465	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	341	GLY	0	-0.002	0.023	42.032	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	342	ILE	0	-0.040	-0.015	35.511	0.001	0.001	0.000	0.000	0.000	0.000
289	A	343	GLN	0	-0.018	-0.019	37.334	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	344	PRO	0	0.036	0.003	35.828	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	345	TYR	0	-0.010	-0.035	33.067	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	346	LEU	0	-0.035	0.000	31.363	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	347	LYS	1	0.919	0.975	30.938	0.213	0.213	0.000	0.000	0.000	0.000
294	A	348	LEU	0	0.029	0.027	29.317	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	349	ARG	1	0.979	0.998	21.633	0.552	0.552	0.000	0.000	0.000	0.000
296	A	350	THR	0	-0.017	-0.031	24.272	-0.037	-0.037	0.000	0.000	0.000	0.000
297	A	351	THR	0	-0.018	0.000	25.666	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	352	PRO	0	0.014	0.016	23.957	-0.038	-0.038	0.000	0.000	0.000	0.000
299	A	353	PHE	0	-0.011	-0.013	22.183	0.026	0.026	0.000	0.000	0.000	0.000
300	A	354	LEU	0	0.005	0.001	22.985	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	355	HIS	0	-0.014	-0.010	19.285	0.055	0.055	0.000	0.000	0.000	0.000
302	A	356	VAL	0	-0.004	-0.011	23.109	0.029	0.029	0.000	0.000	0.000	0.000
303	A	357	SER	0	0.019	0.026	25.728	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	358	TYR	0	0.033	0.021	28.674	0.014	0.014	0.000	0.000	0.000	0.000
305	A	359	SER	0	0.017	0.021	31.127	0.015	0.015	0.000	0.000	0.000	0.000
306	A	360	GLU	-1	-0.705	-0.839	28.941	-0.161	-0.161	0.000	0.000	0.000	0.000
307	A	361	SER	0	-0.040	-0.021	30.543	0.014	0.014	0.000	0.000	0.000	0.000
308	A	362	GLN	0	0.000	-0.004	32.450	0.020	0.020	0.000	0.000	0.000	0.000
309	A	363	LEU	0	0.026	0.014	35.742	0.011	0.011	0.000	0.000	0.000	0.000
310	A	364	LEU	0	-0.030	-0.009	31.697	0.010	0.010	0.000	0.000	0.000	0.000
311	A	365	LEU	0	-0.006	-0.001	34.531	0.010	0.010	0.000	0.000	0.000	0.000
312	A	366	ALA	0	-0.008	0.001	37.500	0.008	0.008	0.000	0.000	0.000	0.000
313	A	367	GLU	-1	-0.793	-0.872	38.554	-0.055	-0.055	0.000	0.000	0.000	0.000
314	A	368	ALA	0	0.030	-0.008	37.823	0.007	0.007	0.000	0.000	0.000	0.000
315	A	369	ALA	0	-0.034	-0.008	39.943	0.007	0.007	0.000	0.000	0.000	0.000
316	A	370	TYR	0	-0.046	-0.018	42.737	0.005	0.005	0.000	0.000	0.000	0.000
317	A	371	ARG	1	0.777	0.895	40.899	0.039	0.039	0.000	0.000	0.000	0.000
318	A	372	GLY	0	-0.029	-0.007	44.443	0.005	0.005	0.000	0.000	0.000	0.000
319	A	373	TRP	0	-0.010	0.002	37.641	0.001	0.001	0.000	0.000	0.000	0.000
320	A	374	VAL	0	-0.017	-0.011	37.393	0.004	0.004	0.000	0.000	0.000	0.000
321	A	375	ALA	0	-0.029	-0.013	40.762	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	376	GLY	0	0.023	0.002	42.054	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	377	SER	0	-0.017	0.002	44.290	0.002	0.002	0.000	0.000	0.000	0.000
324	A	378	ALA	0	0.073	0.025	43.584	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	379	ALA	0	0.039	0.012	43.784	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	380	ASP	-1	-0.897	-0.955	44.048	-0.060	-0.060	0.000	0.000	0.000	0.000
327	A	381	PHE	0	-0.033	-0.010	38.173	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	382	TYR	0	0.035	0.013	39.999	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	383	LYS	1	0.934	0.975	41.453	0.058	0.058	0.000	0.000	0.000	0.000
330	A	384	LYS	1	0.996	0.998	38.566	0.066	0.066	0.000	0.000	0.000	0.000
331	A	385	GLY	0	0.032	0.016	37.056	-0.010	-0.010	0.000	0.000	0.000	0.000
332	A	386	VAL	0	-0.006	0.002	37.538	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	387	GLU	-1	-0.859	-0.930	39.139	-0.119	-0.119	0.000	0.000	0.000	0.000
334	A	388	ALA	0	-0.014	-0.006	34.422	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	389	GLY	0	0.022	0.003	34.786	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	390	ILE	0	-0.063	-0.041	35.900	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	391	LYS	1	0.922	0.949	35.831	0.125	0.125	0.000	0.000	0.000	0.000
338	A	392	GLN	0	-0.048	-0.006	31.235	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	393	LEU	0	-0.026	-0.031	31.629	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	394	GLU	-1	-0.874	-0.939	33.591	-0.191	-0.191	0.000	0.000	0.000	0.000
341	A	395	VAL	0	-0.040	-0.001	27.243	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	396	TYR	0	-0.065	-0.041	27.917	-0.027	-0.027	0.000	0.000	0.000	0.000
343	A	397	GLY	0	-0.008	-0.010	31.078	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	398	ALA	0	-0.044	-0.011	33.509	0.011	0.011	0.000	0.000	0.000	0.000
345	A	399	ALA	0	-0.016	-0.017	36.581	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	400	PRO	0	0.041	0.025	37.746	0.005	0.005	0.000	0.000	0.000	0.000
347	A	401	ALA	0	0.008	0.019	39.542	0.007	0.007	0.000	0.000	0.000	0.000
348	A	402	SER	0	0.001	-0.004	42.461	0.001	0.001	0.000	0.000	0.000	0.000
349	A	403	GLN	0	0.049	0.011	42.633	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	404	ALA	0	0.023	0.017	45.112	0.004	0.004	0.000	0.000	0.000	0.000
351	A	405	SER	0	-0.065	-0.049	45.889	0.002	0.002	0.000	0.000	0.000	0.000
352	A	406	ILE	0	0.034	0.015	41.081	0.002	0.002	0.000	0.000	0.000	0.000
353	A	407	ASP	-1	-0.818	-0.893	45.190	-0.091	-0.091	0.000	0.000	0.000	0.000
354	A	408	ALA	0	-0.054	-0.029	47.517	0.005	0.005	0.000	0.000	0.000	0.000
355	A	409	TYR	0	-0.041	-0.049	43.691	0.005	0.005	0.000	0.000	0.000	0.000
356	A	410	VAL	0	0.020	0.002	43.982	0.003	0.003	0.000	0.000	0.000	0.000
357	A	411	ASN	0	-0.077	-0.049	47.017	0.006	0.006	0.000	0.000	0.000	0.000
358	A	412	ALA	0	-0.033	0.002	50.472	0.004	0.004	0.000	0.000	0.000	0.000
359	A	413	LYS	1	0.883	0.950	48.730	0.077	0.077	0.000	0.000	0.000	0.000
360	A	414	PRO	0	0.013	0.025	48.279	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	415	LEU	0	-0.031	-0.019	45.161	0.000	0.000	0.000	0.000	0.000	0.000
362	A	416	ALA	0	-0.026	-0.015	48.352	0.003	0.003	0.000	0.000	0.000	0.000
363	A	417	ALA	0	-0.024	-0.025	50.871	0.000	0.000	0.000	0.000	0.000	0.000
364	A	418	GLY	0	0.044	0.031	52.346	0.002	0.002	0.000	0.000	0.000	0.000
365	A	419	THR	0	-0.027	-0.035	49.586	0.000	0.000	0.000	0.000	0.000	0.000
366	A	420	GLU	-1	-0.830	-0.921	46.026	-0.050	-0.050	0.000	0.000	0.000	0.000
367	A	421	LYS	1	0.984	0.976	43.740	0.033	0.033	0.000	0.000	0.000	0.000
368	A	422	GLU	-1	-0.894	-0.925	43.501	-0.069	-0.069	0.000	0.000	0.000	0.000
369	A	423	GLN	0	0.013	0.049	44.410	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	424	ILE	0	0.002	-0.004	39.724	-0.007	-0.007	0.000	0.000	0.000	0.000
371	A	425	GLY	0	0.017	0.014	39.581	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	426	THR	0	-0.011	-0.039	39.517	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	427	GLN	0	0.032	0.015	39.755	-0.016	-0.016	0.000	0.000	0.000	0.000
374	A	428	LEU	0	-0.010	-0.001	34.276	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	429	TRP	0	-0.035	-0.005	35.345	-0.015	-0.015	0.000	0.000	0.000	0.000
376	A	430	ILE	0	-0.013	0.000	36.479	-0.011	-0.011	0.000	0.000	0.000	0.000
377	A	431	THR	0	-0.028	-0.025	32.593	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	432	TYR	0	-0.082	-0.058	29.997	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	433	LEU	0	0.012	0.013	31.866	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	434	PHE	0	-0.030	-0.025	29.310	-0.010	-0.010	0.000	0.000	0.000	0.000
381	A	435	ASN	0	0.004	0.011	25.817	-0.027	-0.027	0.000	0.000	0.000	0.000
382	A	436	SER	0	0.070	0.021	28.803	0.023	0.023	0.000	0.000	0.000	0.000
383	A	437	ILE	0	0.023	0.020	25.347	0.014	0.014	0.000	0.000	0.000	0.000
384	A	438	GLU	-1	-0.790	-0.870	26.864	-0.158	-0.158	0.000	0.000	0.000	0.000
385	A	439	ALA	0	-0.001	0.001	30.136	0.016	0.016	0.000	0.000	0.000	0.000
386	A	440	TYR	0	-0.038	-0.050	31.724	0.012	0.012	0.000	0.000	0.000	0.000
387	A	441	SER	0	-0.006	-0.005	29.811	0.014	0.014	0.000	0.000	0.000	0.000
388	A	442	ASN	0	0.022	0.020	33.030	0.014	0.014	0.000	0.000	0.000	0.000
389	A	443	TRP	0	0.009	0.010	35.306	0.008	0.008	0.000	0.000	0.000	0.000
390	A	444	ARG	1	0.802	0.888	30.971	0.107	0.107	0.000	0.000	0.000	0.000
391	A	445	ARG	1	0.755	0.874	35.465	0.073	0.073	0.000	0.000	0.000	0.000
392	A	446	THR	0	-0.058	-0.038	37.826	0.006	0.006	0.000	0.000	0.000	0.000
393	A	447	GLY	0	0.030	0.028	40.609	0.005	0.005	0.000	0.000	0.000	0.000
394	A	448	TYR	0	-0.052	-0.008	41.551	0.001	0.001	0.000	0.000	0.000	0.000
395	A	449	PRO	0	-0.005	-0.020	40.169	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	450	HIS	0	-0.006	-0.017	43.233	0.002	0.002	0.000	0.000	0.000	0.000
397	A	451	LEU	0	-0.023	0.008	40.672	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	452	LEU	0	-0.020	-0.019	45.173	0.006	0.006	0.000	0.000	0.000	0.000
399	A	453	PRO	0	-0.004	0.010	46.534	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	454	ILE	0	0.006	0.010	44.275	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	455	THR	0	0.000	-0.012	47.754	0.002	0.002	0.000	0.000	0.000	0.000
402	A	456	ASN	0	-0.031	-0.016	47.770	0.003	0.003	0.000	0.000	0.000	0.000
403	A	457	SER	0	0.024	0.009	49.663	0.000	0.000	0.000	0.000	0.000	0.000
404	A	458	ASP	-1	-0.806	-0.898	47.454	-0.086	-0.086	0.000	0.000	0.000	0.000
405	A	459	SER	0	0.000	-0.015	44.763	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	460	GLN	0	0.009	-0.001	41.613	0.004	0.004	0.000	0.000	0.000	0.000
407	A	461	THR	0	-0.035	-0.023	41.915	0.003	0.003	0.000	0.000	0.000	0.000
408	A	462	GLY	0	-0.010	-0.004	45.065	0.004	0.004	0.000	0.000	0.000	0.000
409	A	463	GLY	0	0.018	0.009	46.249	0.002	0.002	0.000	0.000	0.000	0.000
410	A	464	VAL	0	-0.047	-0.017	43.293	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	465	VAL	0	-0.002	0.005	38.976	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	466	PRO	0	0.002	0.022	37.042	0.005	0.005	0.000	0.000	0.000	0.000
413	A	467	THR	0	-0.008	0.001	37.048	-0.007	-0.007	0.000	0.000	0.000	0.000
414	A	468	ARG	1	0.813	0.924	31.156	0.054	0.054	0.000	0.000	0.000	0.000
415	A	469	LEU	0	-0.025	0.007	29.504	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	470	TYR	0	-0.056	-0.051	31.556	0.006	0.006	0.000	0.000	0.000	0.000
417	A	471	TYR	0	-0.032	-0.042	28.169	-0.012	-0.012	0.000	0.000	0.000	0.000
418	A	472	PRO	0	0.034	0.023	26.058	0.003	0.003	0.000	0.000	0.000	0.000
419	A	473	ASN	0	0.066	0.020	29.356	0.019	0.019	0.000	0.000	0.000	0.000
420	A	474	ASP	-1	-0.885	-0.943	27.110	-0.068	-0.068	0.000	0.000	0.000	0.000
421	A	475	GLU	-1	-0.915	-0.965	24.653	0.027	0.027	0.000	0.000	0.000	0.000
422	A	476	MET	0	-0.024	0.004	28.356	0.018	0.018	0.000	0.000	0.000	0.000
423	A	477	GLN	0	-0.027	-0.018	30.682	0.004	0.004	0.000	0.000	0.000	0.000
424	A	478	LYS	1	0.907	0.956	23.372	0.018	0.018	0.000	0.000	0.000	0.000
425	A	479	ASN	0	-0.037	-0.029	25.677	0.037	0.037	0.000	0.000	0.000	0.000
426	A	480	GLU	-1	-0.883	-0.933	28.423	0.045	0.045	0.000	0.000	0.000	0.000
427	A	481	LYS	1	0.895	0.929	31.748	-0.120	-0.120	0.000	0.000	0.000	0.000
428	A	482	ASN	0	-0.003	-0.006	27.164	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	483	TYR	0	0.038	0.027	30.156	-0.012	-0.012	0.000	0.000	0.000	0.000
430	A	484	MET	0	0.031	0.004	31.142	-0.011	-0.011	0.000	0.000	0.000	0.000
431	A	485	GLU	-1	-0.890	-0.916	32.526	0.095	0.095	0.000	0.000	0.000	0.000
432	A	486	ALA	0	-0.024	-0.017	30.723	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	487	VAL	0	0.007	0.004	32.859	-0.007	-0.007	0.000	0.000	0.000	0.000
434	A	488	GLN	0	-0.022	-0.018	35.671	0.000	0.000	0.000	0.000	0.000	0.000
435	A	489	ARG	1	0.781	0.891	30.246	-0.054	-0.054	0.000	0.000	0.000	0.000
436	A	490	MET	0	-0.050	-0.007	33.360	-0.007	-0.007	0.000	0.000	0.000	0.000
437	A	491	GLY	0	-0.027	0.000	37.543	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	492	GLY	0	-0.040	-0.020	39.535	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	493	THR	0	-0.020	-0.012	39.086	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	494	ASN	0	0.052	0.006	32.318	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	495	ASP	-1	-0.809	-0.907	35.812	-0.060	-0.060	0.000	0.000	0.000	0.000
442	A	496	TRP	0	0.008	-0.013	35.829	0.002	0.002	0.000	0.000	0.000	0.000
443	A	497	THR	0	0.017	0.010	36.798	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	498	GLY	0	0.014	0.025	37.458	0.006	0.006	0.000	0.000	0.000	0.000
445	A	499	LYS	1	0.923	0.984	36.894	0.030	0.030	0.000	0.000	0.000	0.000
446	A	500	VAL	0	-0.027	0.002	31.341	0.007	0.007	0.000	0.000	0.000	0.000
447	A	501	TRP	0	0.037	-0.001	31.868	0.001	0.001	0.000	0.000	0.000	0.000
448	A	502	TRP	0	-0.039	-0.041	30.048	0.003	0.003	0.000	0.000	0.000	0.000
449	A	503	ASP	-1	-0.928	-0.963	35.103	-0.056	-0.056	0.000	0.000	0.000	0.000
450	A	504	VAL	0	-0.057	-0.023	37.421	0.004	0.004	0.000	0.000	0.000	0.000
451	A	505	ASN	0	0.044	0.021	40.777	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:36:ASN)