FMO DATABASE

FMODB ID: 9MGJ2

Calculation Name: 3ZIN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZIN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JIK5

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	426
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6699619.11822
FMO2-HF: Nuclear repulsion	6539177.203646
FMO2-HF: Total energy	-160441.914574
FMO2-MP2: Total energy	-160914.728803

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:72:GLY)

Summations of interaction energy for fragment #1(A:72: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.
-2.02	0.457	0.158	-1.222	-1.412	0.003

Interaction energy analysis for fragmet #1(A:72:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / 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	74	VAL	0	0.004	-0.016	2.975	0.343	2.451	0.161	-1.060	-1.209	0.003
4	A	75	ASN	0	-0.042	-0.025	4.547	-0.783	-0.717	-0.001	-0.009	-0.056	0.000
5	A	76	TRP	0	0.031	0.015	4.235	0.557	0.816	-0.001	-0.150	-0.108	0.000
6	A	77	SER	0	-0.016	-0.035	8.825	0.268	0.268	0.000	0.000	0.000	0.000
7	A	78	VAL	0	0.026	-0.018	12.244	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	79	GLU	-1	-0.858	-0.915	14.865	-0.290	-0.290	0.000	0.000	0.000	0.000
9	A	80	ASP	-1	-0.812	-0.873	10.030	-0.752	-0.752	0.000	0.000	0.000	0.000
10	A	81	ILE	0	-0.007	0.002	10.866	0.024	0.024	0.000	0.000	0.000	0.000
11	A	82	VAL	0	-0.001	0.003	12.522	0.061	0.061	0.000	0.000	0.000	0.000
12	A	83	LYS	1	0.867	0.929	13.706	0.378	0.378	0.000	0.000	0.000	0.000
13	A	84	GLY	0	0.035	0.023	12.161	0.031	0.031	0.000	0.000	0.000	0.000
14	A	85	ILE	0	0.006	0.001	13.162	0.064	0.064	0.000	0.000	0.000	0.000
15	A	86	ASN	0	-0.048	-0.024	15.598	0.064	0.064	0.000	0.000	0.000	0.000
16	A	87	SER	0	-0.007	0.003	15.048	0.016	0.016	0.000	0.000	0.000	0.000
17	A	88	ASN	0	-0.006	-0.009	17.429	0.023	0.023	0.000	0.000	0.000	0.000
18	A	89	ASN	0	0.001	-0.010	14.088	0.019	0.019	0.000	0.000	0.000	0.000
19	A	90	LEU	0	0.085	0.041	14.816	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	91	GLU	-1	-0.829	-0.910	10.705	0.197	0.197	0.000	0.000	0.000	0.000
21	A	92	SER	0	-0.023	-0.013	10.404	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	93	GLN	0	-0.052	-0.023	11.087	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	94	LEU	0	0.013	0.024	10.427	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	95	GLN	0	-0.059	-0.039	6.521	-0.120	-0.120	0.000	0.000	0.000	0.000
25	A	96	ALA	0	0.013	0.009	7.896	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	97	THR	0	-0.017	-0.027	10.030	0.011	0.011	0.000	0.000	0.000	0.000
27	A	98	GLN	0	-0.028	-0.016	6.788	0.722	0.722	0.000	0.000	0.000	0.000
28	A	99	ALA	0	-0.008	-0.001	7.005	0.137	0.137	0.000	0.000	0.000	0.000
29	A	100	ALA	0	-0.024	-0.011	8.461	0.027	0.027	0.000	0.000	0.000	0.000
30	A	101	ARG	1	0.841	0.902	11.198	-0.603	-0.603	0.000	0.000	0.000	0.000
31	A	102	LYS	1	0.855	0.935	5.255	-3.414	-3.370	-0.001	-0.003	-0.039	0.000
32	A	103	LEU	0	-0.013	-0.009	10.432	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	104	LEU	0	-0.064	-0.033	12.032	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	105	SER	0	-0.011	-0.008	12.915	0.013	0.013	0.000	0.000	0.000	0.000
35	A	106	ARG	1	0.819	0.926	12.970	0.135	0.135	0.000	0.000	0.000	0.000
36	A	107	GLU	-1	-0.869	-0.940	14.582	0.101	0.101	0.000	0.000	0.000	0.000
37	A	108	LYS	1	0.910	0.958	17.096	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	109	GLN	0	0.018	0.000	17.837	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	110	PRO	0	0.098	0.073	16.646	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	111	PRO	0	-0.019	0.000	15.193	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	112	ILE	0	0.072	0.017	18.337	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	113	ASP	-1	-0.805	-0.896	20.454	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	114	ASN	0	-0.052	-0.026	18.973	0.009	0.009	0.000	0.000	0.000	0.000
44	A	115	ILE	0	0.012	0.008	15.209	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	116	ILE	0	0.007	0.011	19.283	0.000	0.000	0.000	0.000	0.000	0.000
46	A	117	ARG	1	0.884	0.931	22.991	0.088	0.088	0.000	0.000	0.000	0.000
47	A	118	ALA	0	-0.033	0.003	19.316	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	119	GLY	0	0.001	0.001	21.266	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	120	LEU	0	-0.025	-0.026	16.331	0.003	0.003	0.000	0.000	0.000	0.000
50	A	121	ILE	0	0.034	0.033	20.253	0.012	0.012	0.000	0.000	0.000	0.000
51	A	122	PRO	0	0.055	0.013	22.475	0.011	0.011	0.000	0.000	0.000	0.000
52	A	123	LYS	1	0.866	0.959	19.386	0.089	0.089	0.000	0.000	0.000	0.000
53	A	124	PHE	0	0.044	0.020	15.588	0.013	0.013	0.000	0.000	0.000	0.000
54	A	125	VAL	0	0.043	0.018	19.975	0.018	0.018	0.000	0.000	0.000	0.000
55	A	126	SER	0	-0.082	-0.048	21.646	0.005	0.005	0.000	0.000	0.000	0.000
56	A	127	PHE	0	-0.017	-0.030	16.270	0.005	0.005	0.000	0.000	0.000	0.000
57	A	128	LEU	0	0.042	0.033	20.303	0.018	0.018	0.000	0.000	0.000	0.000
58	A	129	GLY	0	0.034	0.026	22.407	0.008	0.008	0.000	0.000	0.000	0.000
59	A	130	LYS	1	0.784	0.889	19.322	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	131	THR	0	0.024	-0.002	21.290	0.017	0.017	0.000	0.000	0.000	0.000
61	A	132	ASP	-1	-0.858	-0.902	21.654	0.078	0.078	0.000	0.000	0.000	0.000
62	A	133	CYS	0	-0.057	-0.026	16.655	0.010	0.010	0.000	0.000	0.000	0.000
63	A	134	SER	0	0.082	0.039	18.084	0.015	0.015	0.000	0.000	0.000	0.000
64	A	135	PRO	0	0.008	-0.005	13.497	0.011	0.011	0.000	0.000	0.000	0.000
65	A	136	ILE	0	0.025	0.014	14.391	0.023	0.023	0.000	0.000	0.000	0.000
66	A	137	GLN	0	-0.020	0.020	15.774	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	138	PHE	0	0.009	0.008	14.991	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	139	GLU	-1	-0.733	-0.834	11.385	0.654	0.654	0.000	0.000	0.000	0.000
69	A	140	SER	0	-0.034	-0.041	14.799	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	141	ALA	0	0.043	0.020	17.575	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	142	TRP	0	0.002	0.008	14.460	0.036	0.036	0.000	0.000	0.000	0.000
72	A	143	ALA	0	-0.032	-0.020	15.644	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	144	LEU	0	0.008	-0.012	17.405	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	145	THR	0	0.003	-0.001	20.715	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	146	ASN	0	-0.021	-0.026	16.560	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	147	ILE	0	-0.054	-0.021	19.528	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	148	ALA	0	-0.011	-0.010	22.345	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	149	SER	0	-0.049	-0.017	22.842	0.002	0.002	0.000	0.000	0.000	0.000
79	A	150	GLY	0	-0.001	0.009	25.291	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	151	THR	0	-0.018	-0.025	25.898	0.002	0.002	0.000	0.000	0.000	0.000
81	A	152	SER	0	0.052	-0.008	29.133	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	153	GLU	-1	-1.012	-0.989	30.063	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	154	GLN	0	-0.023	-0.033	24.857	0.007	0.007	0.000	0.000	0.000	0.000
84	A	155	THR	0	0.053	0.016	26.842	0.001	0.001	0.000	0.000	0.000	0.000
85	A	156	LYS	1	0.840	0.903	28.446	0.005	0.005	0.000	0.000	0.000	0.000
86	A	157	ALA	0	-0.010	0.005	26.633	0.000	0.000	0.000	0.000	0.000	0.000
87	A	158	VAL	0	-0.026	-0.017	24.254	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	159	VAL	0	-0.033	-0.013	26.806	0.003	0.003	0.000	0.000	0.000	0.000
89	A	160	ASP	-1	-0.816	-0.893	30.296	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	161	GLY	0	-0.047	-0.018	27.148	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	162	GLY	0	0.008	-0.001	27.896	0.001	0.001	0.000	0.000	0.000	0.000
92	A	163	ALA	0	-0.001	-0.007	26.107	0.005	0.005	0.000	0.000	0.000	0.000
93	A	164	ILE	0	0.009	0.020	27.758	0.008	0.008	0.000	0.000	0.000	0.000
94	A	165	PRO	0	0.060	0.021	30.743	0.006	0.006	0.000	0.000	0.000	0.000
95	A	166	ALA	0	-0.005	0.019	26.362	0.004	0.004	0.000	0.000	0.000	0.000
96	A	167	PHE	0	0.036	-0.003	23.111	0.009	0.009	0.000	0.000	0.000	0.000
97	A	168	ILE	0	0.012	-0.001	27.630	0.007	0.007	0.000	0.000	0.000	0.000
98	A	169	SER	0	-0.047	-0.028	29.024	0.001	0.001	0.000	0.000	0.000	0.000
99	A	170	LEU	0	-0.032	-0.021	23.078	0.006	0.006	0.000	0.000	0.000	0.000
100	A	171	LEU	0	-0.022	0.012	26.956	0.012	0.012	0.000	0.000	0.000	0.000
101	A	172	ALA	0	0.019	0.023	29.321	0.005	0.005	0.000	0.000	0.000	0.000
102	A	173	SER	0	-0.013	-0.002	24.014	0.001	0.001	0.000	0.000	0.000	0.000
103	A	174	PRO	0	0.001	-0.004	26.087	0.005	0.005	0.000	0.000	0.000	0.000
104	A	175	HIS	0	-0.018	-0.004	21.627	0.026	0.026	0.000	0.000	0.000	0.000
105	A	176	ALA	0	0.073	0.032	23.698	0.002	0.002	0.000	0.000	0.000	0.000
106	A	177	HIS	0	0.067	0.030	17.920	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	178	ILE	0	-0.031	-0.024	19.517	0.002	0.002	0.000	0.000	0.000	0.000
108	A	179	SER	0	-0.009	0.009	22.110	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	180	GLU	-1	-0.822	-0.918	23.638	0.168	0.168	0.000	0.000	0.000	0.000
110	A	181	GLN	0	-0.063	-0.037	19.541	0.017	0.017	0.000	0.000	0.000	0.000
111	A	182	ALA	0	0.001	0.003	22.873	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	183	VAL	0	0.021	0.010	25.730	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	184	TRP	0	0.032	0.029	20.741	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	185	ALA	0	-0.017	0.000	24.342	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	186	LEU	0	-0.004	-0.012	26.055	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	187	GLY	0	0.033	0.025	29.314	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	188	ASN	0	-0.058	-0.040	25.466	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	189	ILE	0	-0.023	-0.015	27.850	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	190	ALA	0	-0.022	-0.017	30.967	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	191	GLY	0	-0.007	-0.003	32.602	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	192	ASP	-1	-0.879	-0.913	32.154	0.018	0.018	0.000	0.000	0.000	0.000
122	A	193	GLY	0	0.056	0.017	33.904	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	194	SER	0	-0.045	-0.042	37.609	0.002	0.002	0.000	0.000	0.000	0.000
124	A	195	ALA	0	0.015	0.020	39.179	0.001	0.001	0.000	0.000	0.000	0.000
125	A	196	PHE	0	0.029	0.005	33.261	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	197	ARG	1	0.771	0.870	36.108	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	198	ASP	-1	-0.793	-0.887	37.561	0.028	0.028	0.000	0.000	0.000	0.000
128	A	199	LEU	0	-0.047	-0.016	35.336	0.000	0.000	0.000	0.000	0.000	0.000
129	A	200	VAL	0	0.031	0.015	33.156	0.001	0.001	0.000	0.000	0.000	0.000
130	A	201	ILE	0	-0.002	-0.001	35.890	0.002	0.002	0.000	0.000	0.000	0.000
131	A	202	LYS	1	0.908	0.948	39.164	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	203	HIS	0	-0.080	-0.040	35.401	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	204	GLY	0	0.011	0.009	36.812	0.002	0.002	0.000	0.000	0.000	0.000
134	A	205	ALA	0	-0.004	-0.010	34.632	0.003	0.003	0.000	0.000	0.000	0.000
135	A	206	ILE	0	0.007	0.008	35.914	0.005	0.005	0.000	0.000	0.000	0.000
136	A	207	ASP	-1	-0.817	-0.915	38.129	0.048	0.048	0.000	0.000	0.000	0.000
137	A	208	PRO	0	-0.021	-0.008	33.870	0.003	0.003	0.000	0.000	0.000	0.000
138	A	209	LEU	0	0.014	-0.002	31.868	0.006	0.006	0.000	0.000	0.000	0.000
139	A	210	LEU	0	-0.009	-0.008	35.123	0.003	0.003	0.000	0.000	0.000	0.000
140	A	211	ALA	0	-0.017	-0.006	36.559	0.001	0.001	0.000	0.000	0.000	0.000
141	A	212	LEU	0	-0.055	-0.017	30.857	0.002	0.002	0.000	0.000	0.000	0.000
142	A	213	LEU	0	-0.001	-0.001	34.534	0.005	0.005	0.000	0.000	0.000	0.000
143	A	214	ALA	0	-0.045	-0.016	37.139	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	215	VAL	0	0.013	0.022	35.926	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	216	PRO	0	0.033	0.004	39.229	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	217	ASP	-1	-0.835	-0.904	40.248	0.072	0.072	0.000	0.000	0.000	0.000
147	A	218	LEU	0	0.029	0.029	37.497	0.005	0.005	0.000	0.000	0.000	0.000
148	A	219	SER	0	-0.027	-0.043	35.981	0.006	0.006	0.000	0.000	0.000	0.000
149	A	220	THR	0	-0.108	-0.056	35.411	0.005	0.005	0.000	0.000	0.000	0.000
150	A	221	LEU	0	-0.017	0.005	32.280	0.007	0.007	0.000	0.000	0.000	0.000
151	A	222	ALA	0	0.003	0.001	27.271	0.001	0.001	0.000	0.000	0.000	0.000
152	A	223	CYS	0	-0.008	-0.006	28.838	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	224	GLY	0	0.027	0.015	26.091	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	225	TYR	0	0.024	0.011	26.525	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	226	LEU	0	0.024	0.017	28.292	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	227	ARG	1	0.789	0.889	29.495	-0.118	-0.118	0.000	0.000	0.000	0.000
157	A	228	ASN	0	-0.027	-0.029	24.965	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	229	LEU	0	-0.011	-0.007	29.256	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	230	THR	0	-0.031	-0.026	32.157	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	231	TRP	0	0.013	0.023	28.518	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	232	THR	0	-0.013	-0.021	30.029	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	233	LEU	0	-0.005	-0.002	32.733	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	234	SER	0	-0.046	-0.031	34.915	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	235	ASN	0	-0.002	-0.027	32.055	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	236	LEU	0	-0.011	-0.010	35.423	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	237	CYS	0	-0.084	-0.029	37.952	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	238	ARG	1	0.915	0.974	34.659	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	239	ASN	0	-0.017	0.000	37.139	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	240	LYS	1	0.853	0.896	41.504	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	241	ASN	0	-0.054	0.002	44.400	0.000	0.000	0.000	0.000	0.000	0.000
171	A	242	PRO	0	0.049	0.036	44.677	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	243	ALA	0	0.036	0.009	44.894	0.001	0.001	0.000	0.000	0.000	0.000
173	A	244	PRO	0	0.027	0.029	42.396	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	245	PRO	0	0.014	0.016	43.799	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	246	LEU	0	0.013	0.004	46.823	0.002	0.002	0.000	0.000	0.000	0.000
176	A	247	ASP	-1	-0.861	-0.935	46.771	0.029	0.029	0.000	0.000	0.000	0.000
177	A	248	ALA	0	0.057	0.022	43.063	0.002	0.002	0.000	0.000	0.000	0.000
178	A	249	VAL	0	-0.008	-0.001	44.347	0.003	0.003	0.000	0.000	0.000	0.000
179	A	250	GLU	-1	-0.806	-0.899	46.268	0.032	0.032	0.000	0.000	0.000	0.000
180	A	251	GLN	0	-0.085	-0.030	42.893	0.000	0.000	0.000	0.000	0.000	0.000
181	A	252	ILE	0	0.019	0.002	40.107	0.003	0.003	0.000	0.000	0.000	0.000
182	A	253	LEU	0	-0.003	-0.001	43.207	0.003	0.003	0.000	0.000	0.000	0.000
183	A	254	PRO	0	-0.043	-0.021	45.675	0.001	0.001	0.000	0.000	0.000	0.000
184	A	255	THR	0	0.028	0.022	39.724	0.002	0.002	0.000	0.000	0.000	0.000
185	A	256	LEU	0	-0.010	-0.001	40.456	0.003	0.003	0.000	0.000	0.000	0.000
186	A	257	VAL	0	0.023	0.005	42.453	0.001	0.001	0.000	0.000	0.000	0.000
187	A	258	ARG	1	0.823	0.922	40.853	-0.063	-0.063	0.000	0.000	0.000	0.000
188	A	259	LEU	0	-0.008	0.001	37.148	0.001	0.001	0.000	0.000	0.000	0.000
189	A	260	LEU	0	-0.003	0.000	40.614	0.002	0.002	0.000	0.000	0.000	0.000
190	A	261	HIS	0	-0.052	-0.046	43.062	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	262	HIS	0	0.028	0.028	36.242	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	263	ASN	0	-0.014	-0.021	37.410	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	264	ASP	-1	-0.776	-0.864	33.694	0.099	0.099	0.000	0.000	0.000	0.000
194	A	265	PRO	0	0.055	0.007	35.852	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	266	GLU	-1	-0.865	-0.929	30.420	0.103	0.103	0.000	0.000	0.000	0.000
196	A	267	VAL	0	-0.005	0.002	34.197	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	268	LEU	0	0.004	0.018	36.092	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	269	ALA	0	0.009	0.014	36.472	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	270	ASP	-1	-0.827	-0.930	33.460	0.070	0.070	0.000	0.000	0.000	0.000
200	A	271	SER	0	-0.044	-0.040	37.123	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	272	CYS	0	-0.030	-0.019	40.117	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	273	TRP	0	-0.033	-0.009	37.172	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	274	ALA	0	0.025	0.026	39.386	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	275	ILE	0	0.019	0.004	41.051	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	276	SER	0	-0.059	-0.026	42.680	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	277	TYR	0	-0.010	-0.022	37.217	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	278	LEU	0	-0.028	-0.018	43.975	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	279	THR	0	-0.012	-0.028	46.388	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	280	ASP	-1	-0.836	-0.889	46.694	0.023	0.023	0.000	0.000	0.000	0.000
210	A	281	GLY	0	-0.027	-0.029	48.730	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	282	PRO	0	0.019	0.014	51.530	0.000	0.000	0.000	0.000	0.000	0.000
212	A	283	ASN	0	0.079	0.030	54.587	0.001	0.001	0.000	0.000	0.000	0.000
213	A	284	GLU	-1	-0.840	-0.912	56.008	0.020	0.020	0.000	0.000	0.000	0.000
214	A	285	ARG	1	0.782	0.881	47.378	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	286	ILE	0	0.044	0.037	51.692	0.002	0.002	0.000	0.000	0.000	0.000
216	A	287	GLU	-1	-0.870	-0.923	53.374	0.025	0.025	0.000	0.000	0.000	0.000
217	A	288	MET	0	-0.077	-0.035	50.588	0.001	0.001	0.000	0.000	0.000	0.000
218	A	289	VAL	0	0.022	0.013	48.561	0.002	0.002	0.000	0.000	0.000	0.000
219	A	290	VAL	0	0.013	0.004	51.155	0.001	0.001	0.000	0.000	0.000	0.000
220	A	291	LYS	1	0.872	0.930	54.483	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	292	LYS	1	0.795	0.895	49.660	-0.034	-0.034	0.000	0.000	0.000	0.000
222	A	293	GLY	0	-0.003	0.003	52.168	0.001	0.001	0.000	0.000	0.000	0.000
223	A	294	VAL	0	-0.011	-0.012	48.205	0.000	0.000	0.000	0.000	0.000	0.000
224	A	295	VAL	0	0.034	0.026	50.713	0.001	0.001	0.000	0.000	0.000	0.000
225	A	296	PRO	0	0.062	0.020	52.531	0.000	0.000	0.000	0.000	0.000	0.000
226	A	297	GLN	0	0.017	0.024	45.261	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	298	LEU	0	0.007	-0.004	46.744	0.002	0.002	0.000	0.000	0.000	0.000
228	A	299	VAL	0	0.018	0.010	49.022	0.000	0.000	0.000	0.000	0.000	0.000
229	A	300	LYS	1	0.861	0.923	47.838	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	301	LEU	0	-0.035	-0.015	43.472	0.001	0.001	0.000	0.000	0.000	0.000
231	A	302	LEU	0	-0.033	-0.014	46.052	0.001	0.001	0.000	0.000	0.000	0.000
232	A	303	GLY	0	0.002	0.003	48.442	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	304	ALA	0	-0.042	-0.003	43.749	0.001	0.001	0.000	0.000	0.000	0.000
234	A	305	THR	0	-0.050	-0.047	43.024	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	306	GLU	-1	-0.836	-0.910	39.217	0.056	0.056	0.000	0.000	0.000	0.000
236	A	307	LEU	0	0.035	0.013	39.864	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	308	PRO	0	-0.021	-0.020	36.388	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	309	ILE	0	0.030	0.033	38.633	0.000	0.000	0.000	0.000	0.000	0.000
239	A	310	VAL	0	0.011	0.008	41.232	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	311	THR	0	-0.051	-0.042	41.230	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	312	PRO	0	0.001	0.007	40.026	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	313	ALA	0	0.034	0.019	43.063	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	314	LEU	0	-0.011	-0.005	45.826	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	315	ARG	1	0.832	0.899	43.750	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	316	ALA	0	-0.003	-0.003	46.280	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	317	ILE	0	-0.013	-0.012	48.014	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	318	GLY	0	0.036	0.006	50.635	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	319	ASN	0	-0.032	-0.025	47.387	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	320	ILE	0	-0.018	0.005	50.987	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	321	VAL	0	-0.025	-0.013	53.774	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	322	THR	0	-0.089	-0.051	54.090	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	323	GLY	0	0.009	0.016	56.716	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	324	THR	0	-0.010	-0.014	58.203	0.000	0.000	0.000	0.000	0.000	0.000
254	A	325	ASP	-1	-0.792	-0.899	61.164	0.017	0.017	0.000	0.000	0.000	0.000
255	A	326	GLU	-1	-0.862	-0.934	63.131	0.018	0.018	0.000	0.000	0.000	0.000
256	A	327	GLN	0	-0.061	-0.049	57.478	0.001	0.001	0.000	0.000	0.000	0.000
257	A	328	THR	0	0.079	0.030	58.334	0.002	0.002	0.000	0.000	0.000	0.000
258	A	329	GLN	0	-0.025	-0.003	59.859	0.000	0.000	0.000	0.000	0.000	0.000
259	A	330	LYS	1	0.845	0.918	58.163	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	331	VAL	0	0.010	0.013	54.947	0.001	0.001	0.000	0.000	0.000	0.000
261	A	332	ILE	0	-0.018	-0.012	57.377	0.001	0.001	0.000	0.000	0.000	0.000
262	A	333	ASP	-1	-0.827	-0.909	60.565	0.023	0.023	0.000	0.000	0.000	0.000
263	A	334	ALA	0	-0.070	-0.022	55.746	0.000	0.000	0.000	0.000	0.000	0.000
264	A	335	GLY	0	0.026	0.010	56.845	0.001	0.001	0.000	0.000	0.000	0.000
265	A	336	ALA	0	-0.006	-0.007	55.291	0.000	0.000	0.000	0.000	0.000	0.000
266	A	337	LEU	0	0.002	-0.004	56.128	0.000	0.000	0.000	0.000	0.000	0.000
267	A	338	ALA	0	0.025	0.011	57.855	0.000	0.000	0.000	0.000	0.000	0.000
268	A	339	VAL	0	0.013	0.013	51.569	0.000	0.000	0.000	0.000	0.000	0.000
269	A	340	PHE	0	0.030	0.008	54.257	0.000	0.000	0.000	0.000	0.000	0.000
270	A	341	PRO	0	0.004	0.023	55.921	0.000	0.000	0.000	0.000	0.000	0.000
271	A	342	SER	0	-0.044	-0.010	52.200	0.000	0.000	0.000	0.000	0.000	0.000
272	A	343	LEU	0	-0.007	-0.003	49.861	0.000	0.000	0.000	0.000	0.000	0.000
273	A	344	LEU	0	-0.002	-0.014	52.253	0.000	0.000	0.000	0.000	0.000	0.000
274	A	345	THR	0	-0.017	-0.025	53.937	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	346	ASN	0	0.007	0.018	47.224	0.001	0.001	0.000	0.000	0.000	0.000
276	A	347	PRO	0	0.020	0.008	46.607	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	348	LYS	1	0.884	0.950	40.762	-0.037	-0.037	0.000	0.000	0.000	0.000
278	A	349	THR	0	0.085	0.029	46.101	0.001	0.001	0.000	0.000	0.000	0.000
279	A	350	ASN	0	0.015	0.012	43.410	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	351	ILE	0	0.023	0.027	44.397	0.000	0.000	0.000	0.000	0.000	0.000
281	A	352	GLN	0	0.026	0.012	47.986	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	353	LYS	1	0.838	0.917	47.093	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	354	GLU	-1	-0.774	-0.863	46.691	0.028	0.028	0.000	0.000	0.000	0.000
284	A	355	ALA	0	0.019	0.033	50.748	0.000	0.000	0.000	0.000	0.000	0.000
285	A	356	THR	0	0.015	-0.015	52.943	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	357	TRP	0	-0.012	0.011	50.816	0.000	0.000	0.000	0.000	0.000	0.000
287	A	358	THR	0	-0.004	-0.003	52.668	0.000	0.000	0.000	0.000	0.000	0.000
288	A	359	MET	0	-0.024	-0.016	55.277	0.000	0.000	0.000	0.000	0.000	0.000
289	A	360	SER	0	-0.045	-0.027	57.714	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	361	ASN	0	0.010	0.018	55.480	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	362	ILE	0	-0.005	-0.005	57.627	0.000	0.000	0.000	0.000	0.000	0.000
292	A	363	THR	0	-0.099	-0.072	61.201	0.000	0.000	0.000	0.000	0.000	0.000
293	A	364	ALA	0	-0.007	0.000	62.579	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	365	GLY	0	0.035	0.044	64.251	0.000	0.000	0.000	0.000	0.000	0.000
295	A	366	ARG	1	0.760	0.862	65.264	-0.018	-0.018	0.000	0.000	0.000	0.000
296	A	367	GLN	0	0.009	-0.011	68.216	0.000	0.000	0.000	0.000	0.000	0.000
297	A	368	ASP	-1	-0.852	-0.922	68.407	0.017	0.017	0.000	0.000	0.000	0.000
298	A	369	GLN	0	-0.034	-0.043	64.063	0.000	0.000	0.000	0.000	0.000	0.000
299	A	370	ILE	0	0.032	0.021	65.533	0.001	0.001	0.000	0.000	0.000	0.000
300	A	371	GLN	0	0.007	0.006	67.415	0.000	0.000	0.000	0.000	0.000	0.000
301	A	372	GLN	0	0.014	0.015	64.657	0.000	0.000	0.000	0.000	0.000	0.000
302	A	373	VAL	0	0.006	0.011	62.984	0.001	0.001	0.000	0.000	0.000	0.000
303	A	374	VAL	0	-0.016	-0.005	64.903	0.000	0.000	0.000	0.000	0.000	0.000
304	A	375	ASN	0	-0.032	-0.024	67.269	0.000	0.000	0.000	0.000	0.000	0.000
305	A	376	HIS	0	-0.079	-0.043	61.927	0.001	0.001	0.000	0.000	0.000	0.000
306	A	377	GLY	0	0.010	0.010	63.534	0.001	0.001	0.000	0.000	0.000	0.000
307	A	378	LEU	0	-0.016	-0.018	59.704	0.000	0.000	0.000	0.000	0.000	0.000
308	A	379	VAL	0	0.026	0.023	62.918	0.000	0.000	0.000	0.000	0.000	0.000
309	A	380	PRO	0	0.037	0.008	64.964	0.000	0.000	0.000	0.000	0.000	0.000
310	A	381	PHE	0	-0.003	0.003	58.685	0.000	0.000	0.000	0.000	0.000	0.000
311	A	382	LEU	0	-0.019	-0.004	60.163	0.000	0.000	0.000	0.000	0.000	0.000
312	A	383	VAL	0	0.039	0.016	62.148	0.000	0.000	0.000	0.000	0.000	0.000
313	A	384	GLY	0	0.001	0.020	61.346	0.000	0.000	0.000	0.000	0.000	0.000
314	A	385	VAL	0	-0.026	-0.022	56.470	0.000	0.000	0.000	0.000	0.000	0.000
315	A	386	LEU	0	-0.018	-0.006	58.886	0.000	0.000	0.000	0.000	0.000	0.000
316	A	387	SER	0	-0.007	-0.015	61.462	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	388	LYS	1	0.862	0.929	55.640	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	389	ALA	0	0.053	0.042	54.779	0.001	0.001	0.000	0.000	0.000	0.000
319	A	390	ASP	-1	-0.854	-0.908	51.185	0.017	0.017	0.000	0.000	0.000	0.000
320	A	391	PHE	0	0.029	0.017	53.234	0.000	0.000	0.000	0.000	0.000	0.000
321	A	392	LYS	1	0.904	0.948	48.149	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	393	THR	0	0.003	-0.035	52.276	0.000	0.000	0.000	0.000	0.000	0.000
323	A	394	GLN	0	-0.025	-0.013	54.538	0.000	0.000	0.000	0.000	0.000	0.000
324	A	395	LYS	1	0.826	0.906	56.122	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	396	GLU	-1	-0.891	-0.959	54.080	0.016	0.016	0.000	0.000	0.000	0.000
326	A	397	ALA	0	0.014	0.006	57.412	0.000	0.000	0.000	0.000	0.000	0.000
327	A	398	ALA	0	-0.010	-0.005	59.923	0.000	0.000	0.000	0.000	0.000	0.000
328	A	399	TRP	0	0.035	0.005	58.154	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	400	ALA	0	0.009	0.011	60.315	0.000	0.000	0.000	0.000	0.000	0.000
330	A	401	ILE	0	0.006	0.017	62.218	0.000	0.000	0.000	0.000	0.000	0.000
331	A	402	THR	0	0.020	-0.005	65.199	0.000	0.000	0.000	0.000	0.000	0.000
332	A	403	ASN	0	-0.054	-0.020	61.693	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	404	TYR	0	0.006	-0.022	65.870	0.000	0.000	0.000	0.000	0.000	0.000
334	A	405	THR	0	-0.065	-0.071	67.578	0.000	0.000	0.000	0.000	0.000	0.000
335	A	406	SER	0	-0.026	-0.020	68.904	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	407	GLY	0	0.005	0.020	69.904	0.000	0.000	0.000	0.000	0.000	0.000
337	A	408	GLY	0	0.014	0.012	70.877	0.000	0.000	0.000	0.000	0.000	0.000
338	A	409	THR	0	-0.021	-0.015	72.189	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	410	VAL	0	0.037	0.000	75.383	0.000	0.000	0.000	0.000	0.000	0.000
340	A	411	GLU	-1	-0.943	-0.957	76.869	0.012	0.012	0.000	0.000	0.000	0.000
341	A	412	GLN	0	0.024	0.008	71.659	0.000	0.000	0.000	0.000	0.000	0.000
342	A	413	ILE	0	0.023	0.025	72.702	0.000	0.000	0.000	0.000	0.000	0.000
343	A	414	VAL	0	0.003	0.004	74.017	0.000	0.000	0.000	0.000	0.000	0.000
344	A	415	TYR	0	0.011	0.000	69.353	0.000	0.000	0.000	0.000	0.000	0.000
345	A	416	LEU	0	0.016	0.009	68.027	0.000	0.000	0.000	0.000	0.000	0.000
346	A	417	VAL	0	-0.004	-0.011	71.187	0.000	0.000	0.000	0.000	0.000	0.000
347	A	418	HIS	0	-0.004	-0.002	73.712	0.000	0.000	0.000	0.000	0.000	0.000
348	A	419	CYS	0	-0.110	-0.045	68.946	0.000	0.000	0.000	0.000	0.000	0.000
349	A	420	GLY	0	0.037	0.019	69.539	0.000	0.000	0.000	0.000	0.000	0.000
350	A	421	ILE	0	-0.034	-0.015	65.835	0.000	0.000	0.000	0.000	0.000	0.000
351	A	422	ILE	0	0.030	0.005	68.999	0.000	0.000	0.000	0.000	0.000	0.000
352	A	423	GLU	-1	-0.880	-0.927	69.263	0.010	0.010	0.000	0.000	0.000	0.000
353	A	424	PRO	0	-0.032	-0.018	64.972	0.000	0.000	0.000	0.000	0.000	0.000
354	A	425	LEU	0	-0.016	-0.008	66.009	0.000	0.000	0.000	0.000	0.000	0.000
355	A	426	MET	0	0.030	0.027	67.589	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	427	ASN	0	-0.028	-0.026	66.269	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	428	LEU	0	-0.016	-0.007	61.095	0.000	0.000	0.000	0.000	0.000	0.000
358	A	429	LEU	0	-0.003	0.004	64.517	0.000	0.000	0.000	0.000	0.000	0.000
359	A	430	SER	0	-0.027	-0.009	65.719	0.000	0.000	0.000	0.000	0.000	0.000
360	A	431	ALA	0	-0.035	-0.004	60.700	0.000	0.000	0.000	0.000	0.000	0.000
361	A	432	LYS	1	0.928	0.951	59.967	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	433	ASP	-1	-0.771	-0.884	57.651	0.009	0.009	0.000	0.000	0.000	0.000
363	A	434	THR	0	0.050	0.014	60.560	0.000	0.000	0.000	0.000	0.000	0.000
364	A	435	LYS	1	0.816	0.927	59.495	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	436	ILE	0	0.056	0.019	59.925	0.000	0.000	0.000	0.000	0.000	0.000
366	A	437	ILE	0	0.014	0.017	62.389	0.000	0.000	0.000	0.000	0.000	0.000
367	A	438	GLN	0	0.004	0.000	64.872	0.000	0.000	0.000	0.000	0.000	0.000
368	A	439	VAL	0	0.032	0.033	62.385	0.000	0.000	0.000	0.000	0.000	0.000
369	A	440	ILE	0	0.012	0.022	64.361	0.000	0.000	0.000	0.000	0.000	0.000
370	A	441	LEU	0	-0.009	-0.009	67.544	0.000	0.000	0.000	0.000	0.000	0.000
371	A	442	ASP	-1	-0.895	-0.948	68.225	0.008	0.008	0.000	0.000	0.000	0.000
372	A	443	ALA	0	-0.010	-0.006	68.173	0.000	0.000	0.000	0.000	0.000	0.000
373	A	444	ILE	0	-0.017	-0.013	70.270	0.000	0.000	0.000	0.000	0.000	0.000
374	A	445	SER	0	0.042	0.028	73.111	0.000	0.000	0.000	0.000	0.000	0.000
375	A	446	ASN	0	-0.020	-0.007	70.858	0.000	0.000	0.000	0.000	0.000	0.000
376	A	447	ILE	0	-0.015	-0.011	71.228	0.000	0.000	0.000	0.000	0.000	0.000
377	A	448	PHE	0	0.029	0.008	75.443	0.000	0.000	0.000	0.000	0.000	0.000
378	A	449	GLN	0	-0.035	-0.012	75.534	0.000	0.000	0.000	0.000	0.000	0.000
379	A	450	ALA	0	-0.061	-0.027	77.084	0.000	0.000	0.000	0.000	0.000	0.000
380	A	451	ALA	0	0.039	0.014	79.148	0.000	0.000	0.000	0.000	0.000	0.000
381	A	452	GLU	-1	-0.791	-0.890	81.439	0.007	0.007	0.000	0.000	0.000	0.000
382	A	453	LYS	1	0.807	0.907	79.590	-0.009	-0.009	0.000	0.000	0.000	0.000
383	A	454	LEU	0	-0.033	-0.018	81.788	0.000	0.000	0.000	0.000	0.000	0.000
384	A	455	GLY	0	-0.010	0.011	85.591	0.000	0.000	0.000	0.000	0.000	0.000
385	A	456	GLU	-1	-0.892	-0.953	83.559	0.008	0.008	0.000	0.000	0.000	0.000
386	A	457	THR	0	-0.022	-0.019	82.667	0.000	0.000	0.000	0.000	0.000	0.000
387	A	458	GLU	-1	-0.824	-0.900	82.974	0.006	0.006	0.000	0.000	0.000	0.000
388	A	459	LYS	1	0.838	0.915	82.594	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	460	LEU	0	-0.029	0.006	76.257	0.000	0.000	0.000	0.000	0.000	0.000
390	A	461	SER	0	-0.011	-0.023	79.005	0.000	0.000	0.000	0.000	0.000	0.000
391	A	462	ILE	0	0.048	0.028	80.275	0.000	0.000	0.000	0.000	0.000	0.000
392	A	463	MET	0	0.018	0.018	76.199	0.000	0.000	0.000	0.000	0.000	0.000
393	A	464	ILE	0	-0.006	-0.013	75.062	0.000	0.000	0.000	0.000	0.000	0.000
394	A	465	GLU	-1	-0.934	-0.982	76.530	0.006	0.006	0.000	0.000	0.000	0.000
395	A	466	GLU	-1	-0.949	-0.975	78.343	0.007	0.007	0.000	0.000	0.000	0.000
396	A	467	CYS	0	-0.110	-0.041	72.763	0.000	0.000	0.000	0.000	0.000	0.000
397	A	468	GLY	0	0.012	0.012	73.238	0.000	0.000	0.000	0.000	0.000	0.000
398	A	469	GLY	0	0.002	-0.014	73.324	0.000	0.000	0.000	0.000	0.000	0.000
399	A	470	LEU	0	0.050	0.024	74.317	0.000	0.000	0.000	0.000	0.000	0.000
400	A	471	ASP	-1	-0.886	-0.949	74.911	0.005	0.005	0.000	0.000	0.000	0.000
401	A	472	LYS	1	0.791	0.902	69.178	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	473	ILE	0	0.005	0.001	72.623	0.000	0.000	0.000	0.000	0.000	0.000
403	A	474	GLU	-1	-0.783	-0.874	74.595	0.003	0.003	0.000	0.000	0.000	0.000
404	A	475	ALA	0	-0.009	-0.006	72.712	0.000	0.000	0.000	0.000	0.000	0.000
405	A	476	LEU	0	-0.036	-0.020	68.564	0.000	0.000	0.000	0.000	0.000	0.000
406	A	477	GLN	0	0.004	0.010	72.527	0.000	0.000	0.000	0.000	0.000	0.000
407	A	478	ARG	1	0.744	0.838	74.466	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	479	HIS	0	0.016	0.019	65.907	0.000	0.000	0.000	0.000	0.000	0.000
409	A	480	GLU	-1	-0.948	-0.977	66.045	0.002	0.002	0.000	0.000	0.000	0.000
410	A	481	ASN	0	-0.050	-0.028	65.730	0.000	0.000	0.000	0.000	0.000	0.000
411	A	482	GLU	-1	-0.833	-0.910	68.668	0.004	0.004	0.000	0.000	0.000	0.000
412	A	483	SER	0	0.038	0.034	69.085	0.000	0.000	0.000	0.000	0.000	0.000
413	A	484	VAL	0	0.010	0.002	67.447	0.000	0.000	0.000	0.000	0.000	0.000
414	A	485	TYR	0	0.010	0.031	70.682	0.000	0.000	0.000	0.000	0.000	0.000
415	A	486	LYS	1	0.839	0.907	73.912	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	487	ALA	0	0.021	0.012	72.525	0.000	0.000	0.000	0.000	0.000	0.000
417	A	488	SER	0	-0.018	-0.031	73.377	0.000	0.000	0.000	0.000	0.000	0.000
418	A	489	LEU	0	0.014	0.010	75.221	0.000	0.000	0.000	0.000	0.000	0.000
419	A	490	ASN	0	-0.054	-0.027	78.250	0.000	0.000	0.000	0.000	0.000	0.000
420	A	491	LEU	0	0.000	-0.002	74.460	0.000	0.000	0.000	0.000	0.000	0.000
421	A	492	ILE	0	-0.018	-0.004	78.467	0.000	0.000	0.000	0.000	0.000	0.000
422	A	493	GLU	-1	-0.917	-0.970	81.043	0.004	0.004	0.000	0.000	0.000	0.000
423	A	494	LYS	1	0.803	0.911	81.831	-0.007	-0.007	0.000	0.000	0.000	0.000
424	A	495	TYR	0	-0.062	-0.049	79.685	0.000	0.000	0.000	0.000	0.000	0.000
425	A	496	PHE	0	-0.008	0.011	78.557	0.000	0.000	0.000	0.000	0.000	0.000
426	A	497	SER	0	-0.064	-0.023	83.670	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:72:GLY)