FMO DATABASE

FMODB ID: ZVGNN

Calculation Name: 1Q32-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q32

Chain ID: A

ChEMBL ID:

UniProt ID: P38319

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	OptHSide
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	428
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8529354.668864
FMO2-HF: Nuclear repulsion	8354904.321633
FMO2-HF: Total energy	-174450.34723
FMO2-MP2: Total energy	-174955.970953

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:79:GLY)

Summations of interaction energy for fragment #1(A:79: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.
3.087	3.164	4.888	-2.878	-2.089	0.011

Interaction energy analysis for fragmet #1(A:79:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.014

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	81	VAL	0	-0.004	0.000	3.800	-0.533	0.852	-0.005	-0.754	-0.626	0.004
4	A	82	PHE	0	0.010	0.010	6.415	0.526	0.526	0.000	0.000	0.000	0.000
5	A	83	LYS	1	0.900	0.931	9.106	1.353	1.353	0.000	0.000	0.000	0.000
6	A	84	LEU	0	0.001	0.009	12.204	0.088	0.088	0.000	0.000	0.000	0.000
7	A	85	MET	0	-0.022	-0.014	15.961	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	86	LYS	1	0.919	0.959	18.061	0.514	0.514	0.000	0.000	0.000	0.000
9	A	87	SER	0	-0.007	-0.014	20.150	0.013	0.013	0.000	0.000	0.000	0.000
10	A	88	ASP	-1	-0.834	-0.919	23.903	-0.268	-0.268	0.000	0.000	0.000	0.000
11	A	89	PHE	0	-0.065	-0.027	26.781	0.023	0.023	0.000	0.000	0.000	0.000
12	A	90	TYR	0	-0.042	-0.060	24.679	0.020	0.020	0.000	0.000	0.000	0.000
13	A	91	GLU	-1	-0.754	-0.842	21.490	-0.384	-0.384	0.000	0.000	0.000	0.000
14	A	92	ARG	1	0.910	0.984	24.884	0.186	0.186	0.000	0.000	0.000	0.000
15	A	93	GLU	-1	-0.908	-0.958	25.889	-0.202	-0.202	0.000	0.000	0.000	0.000
16	A	101	ASP	-1	-0.852	-0.911	10.686	-0.670	-0.670	0.000	0.000	0.000	0.000
17	A	102	MET	0	-0.099	-0.044	12.655	-0.076	-0.076	0.000	0.000	0.000	0.000
18	A	103	ILE	0	-0.067	-0.035	11.451	-0.093	-0.093	0.000	0.000	0.000	0.000
19	A	104	THR	0	0.032	-0.006	15.063	0.083	0.083	0.000	0.000	0.000	0.000
20	A	105	LEU	0	0.048	0.004	16.609	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	106	LYS	1	1.028	1.023	18.430	0.272	0.272	0.000	0.000	0.000	0.000
22	A	107	ASP	-1	-0.865	-0.902	14.248	-0.561	-0.561	0.000	0.000	0.000	0.000
23	A	108	ILE	0	-0.087	-0.038	13.201	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	109	PHE	0	-0.008	-0.032	15.036	0.008	0.008	0.000	0.000	0.000	0.000
25	A	110	GLY	0	0.041	0.022	18.216	0.044	0.044	0.000	0.000	0.000	0.000
26	A	111	THR	0	-0.071	-0.036	14.607	0.041	0.041	0.000	0.000	0.000	0.000
27	A	112	GLU	-1	-0.908	-0.961	17.757	-0.119	-0.119	0.000	0.000	0.000	0.000
28	A	113	THR	0	0.047	0.034	14.958	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	114	LEU	0	-0.095	-0.032	16.035	0.006	0.006	0.000	0.000	0.000	0.000
30	A	115	LYS	1	0.898	0.947	17.850	0.072	0.072	0.000	0.000	0.000	0.000
31	A	116	ARG	1	0.811	0.879	18.872	0.138	0.138	0.000	0.000	0.000	0.000
32	A	117	SER	0	0.027	0.001	17.886	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	118	ILE	0	-0.047	-0.014	18.800	0.032	0.032	0.000	0.000	0.000	0.000
34	A	119	LEU	0	-0.040	-0.025	19.207	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	120	PHE	0	0.029	0.015	19.939	0.039	0.039	0.000	0.000	0.000	0.000
36	A	121	SER	0	0.061	0.012	21.659	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	122	PHE	0	-0.043	-0.004	24.168	0.023	0.023	0.000	0.000	0.000	0.000
38	A	123	GLN	0	-0.020	-0.016	26.844	0.019	0.019	0.000	0.000	0.000	0.000
39	A	124	TYR	0	-0.018	-0.029	24.349	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	125	GLU	-1	-0.791	-0.888	28.197	-0.187	-0.187	0.000	0.000	0.000	0.000
41	A	126	LEU	0	-0.012	-0.015	28.599	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	127	ASP	-1	-0.800	-0.901	29.257	-0.170	-0.170	0.000	0.000	0.000	0.000
43	A	128	PHE	0	0.033	0.032	24.397	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	129	LEU	0	-0.006	-0.010	22.499	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	130	LEU	0	0.002	-0.012	24.670	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	131	ARG	1	0.789	0.887	26.532	0.160	0.160	0.000	0.000	0.000	0.000
47	A	132	GLN	0	-0.101	-0.049	21.554	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	133	PHE	0	-0.010	-0.009	20.718	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	134	HIS	0	0.048	0.049	21.895	0.017	0.017	0.000	0.000	0.000	0.000
50	A	135	GLN	0	0.031	-0.014	23.731	0.000	0.000	0.000	0.000	0.000	0.000
51	A	136	ASN	0	-0.028	-0.038	22.469	0.016	0.016	0.000	0.000	0.000	0.000
52	A	137	VAL	0	-0.055	0.011	21.656	0.009	0.009	0.000	0.000	0.000	0.000
53	A	138	GLU	-1	-0.790	-0.892	23.431	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	139	ASN	0	-0.020	-0.010	23.932	0.000	0.000	0.000	0.000	0.000	0.000
55	A	140	ILE	0	0.039	0.029	23.043	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	141	THR	0	-0.038	-0.005	23.482	0.022	0.022	0.000	0.000	0.000	0.000
57	A	142	ILE	0	0.020	0.006	23.781	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	143	VAL	0	0.045	0.030	24.525	0.022	0.022	0.000	0.000	0.000	0.000
59	A	144	GLY	0	0.039	0.013	26.044	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	145	GLN	0	0.025	0.024	28.663	0.004	0.004	0.000	0.000	0.000	0.000
61	A	146	LYS	1	0.868	0.924	31.634	0.096	0.096	0.000	0.000	0.000	0.000
62	A	147	GLY	0	0.000	-0.007	35.056	0.001	0.001	0.000	0.000	0.000	0.000
63	A	148	THR	0	-0.066	-0.028	31.194	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	149	ILE	0	-0.018	-0.011	30.065	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	150	MET	0	-0.004	0.008	32.230	0.008	0.008	0.000	0.000	0.000	0.000
66	A	151	PRO	0	0.020	0.001	33.222	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	152	ILE	0	0.004	0.006	31.583	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	153	GLU	-1	-0.810	-0.895	35.817	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	154	ALA	0	0.058	0.022	38.885	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	155	ARG	1	0.832	0.893	40.739	0.095	0.095	0.000	0.000	0.000	0.000
71	A	156	ALA	0	-0.011	0.005	36.592	0.000	0.000	0.000	0.000	0.000	0.000
72	A	157	MET	0	-0.051	-0.006	34.280	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	158	ASP	-1	-0.788	-0.894	34.219	-0.123	-0.123	0.000	0.000	0.000	0.000
74	A	159	ALA	0	0.016	-0.005	36.211	0.000	0.000	0.000	0.000	0.000	0.000
75	A	160	THR	0	0.011	-0.006	30.064	0.004	0.004	0.000	0.000	0.000	0.000
76	A	161	LEU	0	0.030	0.001	29.759	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	162	ALA	0	-0.025	0.005	32.131	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	163	VAL	0	-0.053	-0.027	30.368	0.004	0.004	0.000	0.000	0.000	0.000
79	A	164	ILE	0	-0.003	0.006	26.208	0.002	0.002	0.000	0.000	0.000	0.000
80	A	165	LEU	0	0.045	0.011	29.309	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	166	LYS	1	0.915	0.959	31.466	0.080	0.080	0.000	0.000	0.000	0.000
82	A	167	LYS	1	0.839	0.945	27.127	0.126	0.126	0.000	0.000	0.000	0.000
83	A	168	VAL	0	-0.031	-0.007	27.666	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	169	LYS	1	0.826	0.924	28.115	0.111	0.111	0.000	0.000	0.000	0.000
85	A	170	LEU	0	0.006	0.003	28.400	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	171	ILE	0	-0.029	-0.015	26.995	0.013	0.013	0.000	0.000	0.000	0.000
87	A	172	GLU	-1	-0.787	-0.888	29.845	-0.118	-0.118	0.000	0.000	0.000	0.000
88	A	173	ILE	0	-0.001	0.003	28.924	0.009	0.009	0.000	0.000	0.000	0.000
89	A	174	THR	0	0.000	-0.004	32.492	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	175	MET	0	-0.043	-0.014	30.763	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	176	PRO	0	-0.015	-0.008	35.511	0.002	0.002	0.000	0.000	0.000	0.000
92	A	177	PRO	0	0.076	0.027	37.026	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	178	PHE	0	-0.003	-0.013	36.803	0.002	0.002	0.000	0.000	0.000	0.000
94	A	179	ALA	0	-0.040	0.010	33.709	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	180	SER	0	-0.011	-0.016	30.096	0.000	0.000	0.000	0.000	0.000	0.000
96	A	181	HIS	0	0.061	0.044	24.802	0.002	0.002	0.000	0.000	0.000	0.000
97	A	182	HIS	0	-0.059	-0.047	25.080	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	183	THR	0	0.022	0.015	20.196	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	184	LYS	1	0.774	0.897	19.511	0.340	0.340	0.000	0.000	0.000	0.000
100	A	185	LEU	0	-0.062	-0.037	15.149	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	186	ILE	0	-0.010	0.011	15.124	0.054	0.054	0.000	0.000	0.000	0.000
102	A	187	ILE	0	0.013	0.004	14.531	-0.089	-0.089	0.000	0.000	0.000	0.000
103	A	188	ASN	0	0.031	0.030	13.489	0.109	0.109	0.000	0.000	0.000	0.000
104	A	189	PHE	0	0.025	0.007	14.045	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	190	TYR	0	-0.010	-0.028	11.952	-0.077	-0.077	0.000	0.000	0.000	0.000
106	A	191	ASP	-1	-0.819	-0.895	15.920	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	192	ASN	0	-0.056	-0.033	15.505	0.038	0.038	0.000	0.000	0.000	0.000
108	A	193	GLY	0	0.038	0.022	16.053	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	194	GLU	-1	-0.825	-0.884	10.873	0.175	0.175	0.000	0.000	0.000	0.000
110	A	195	CYS	0	-0.034	-0.014	11.188	-0.068	-0.068	0.000	0.000	0.000	0.000
111	A	196	LYS	1	0.917	0.976	5.897	2.293	2.293	0.000	0.000	0.000	0.000
112	A	197	ILE	0	0.019	0.010	9.513	0.126	0.126	0.000	0.000	0.000	0.000
113	A	198	PHE	0	0.006	-0.013	10.064	-0.381	-0.381	0.000	0.000	0.000	0.000
114	A	199	LEU	0	0.006	0.007	12.446	0.162	0.162	0.000	0.000	0.000	0.000
115	A	200	PRO	0	0.051	0.036	14.569	-0.074	-0.074	0.000	0.000	0.000	0.000
116	A	201	SER	0	0.008	-0.022	16.785	0.037	0.037	0.000	0.000	0.000	0.000
117	A	202	ASN	0	-0.046	-0.016	19.437	0.003	0.003	0.000	0.000	0.000	0.000
118	A	203	ASN	0	-0.003	-0.023	21.617	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	204	PHE	0	0.019	0.003	19.617	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	205	THR	0	0.050	0.020	24.628	0.019	0.019	0.000	0.000	0.000	0.000
121	A	206	SER	0	0.031	0.025	26.344	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	207	MET	0	0.019	-0.002	27.661	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	208	GLU	-1	-0.772	-0.872	25.522	-0.291	-0.291	0.000	0.000	0.000	0.000
124	A	209	THR	0	-0.068	-0.049	21.848	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	210	ASN	0	0.006	0.011	23.610	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	211	LEU	0	0.001	0.029	26.167	0.008	0.008	0.000	0.000	0.000	0.000
127	A	212	PRO	0	0.012	0.018	25.652	0.003	0.003	0.000	0.000	0.000	0.000
128	A	213	GLN	0	-0.005	0.001	22.183	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	214	GLN	0	0.029	0.017	20.263	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	215	VAL	0	0.008	0.007	15.238	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	216	CYS	0	-0.012	-0.010	12.443	0.101	0.101	0.000	0.000	0.000	0.000
132	A	217	TRP	0	-0.004	0.016	7.543	-0.198	-0.198	0.000	0.000	0.000	0.000
133	A	218	CYS	0	-0.035	-0.018	7.439	0.419	0.419	0.000	0.000	0.000	0.000
134	A	219	SER	0	0.040	0.023	6.182	-1.012	-1.012	0.000	0.000	0.000	0.000
135	A	220	PRO	0	-0.037	-0.002	1.947	-0.228	-1.753	4.878	-2.110	-1.244	0.007
136	A	221	LEU	0	-0.020	-0.018	3.877	0.384	0.601	0.015	-0.014	-0.219	0.000
137	A	222	LEU	0	-0.007	0.000	6.101	0.626	0.626	0.000	0.000	0.000	0.000
138	A	223	LYS	1	0.865	0.897	9.218	-0.525	-0.525	0.000	0.000	0.000	0.000
139	A	224	ILE	0	0.003	-0.002	12.435	0.013	0.013	0.000	0.000	0.000	0.000
140	A	225	GLY	0	-0.015	-0.011	16.058	0.046	0.046	0.000	0.000	0.000	0.000
141	A	226	LYS	1	0.959	0.977	17.192	-0.164	-0.164	0.000	0.000	0.000	0.000
142	A	227	GLU	-1	-0.913	-0.945	16.663	0.213	0.213	0.000	0.000	0.000	0.000
143	A	228	GLY	0	0.011	0.018	17.316	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	229	LEU	0	-0.010	-0.015	18.151	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	230	PRO	0	0.004	0.004	16.610	0.034	0.034	0.000	0.000	0.000	0.000
146	A	231	VAL	0	0.013	0.018	11.072	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	232	PRO	0	0.020	0.002	13.987	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	233	PHE	0	0.037	0.021	11.120	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	234	LYS	1	0.849	0.938	13.732	-0.121	-0.121	0.000	0.000	0.000	0.000
150	A	235	ARG	1	0.946	0.976	15.138	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	236	SER	0	-0.017	-0.012	17.152	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	237	LEU	0	-0.012	0.004	14.714	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	238	ILE	0	0.022	0.009	17.895	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	239	GLU	-1	-0.863	-0.903	20.642	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	240	TYR	0	-0.024	-0.015	20.495	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	241	LEU	0	0.024	0.024	19.588	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	242	ASN	0	0.074	0.025	23.311	0.000	0.000	0.000	0.000	0.000	0.000
158	A	243	SER	0	-0.136	-0.067	25.532	0.004	0.004	0.000	0.000	0.000	0.000
159	A	244	TYR	0	-0.011	-0.023	23.911	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	245	HIS	0	-0.026	0.012	28.698	0.001	0.001	0.000	0.000	0.000	0.000
161	A	246	LEU	0	0.038	0.025	29.870	0.003	0.003	0.000	0.000	0.000	0.000
162	A	247	LYS	1	1.032	1.025	29.956	0.039	0.039	0.000	0.000	0.000	0.000
163	A	248	ASP	-1	-0.825	-0.922	29.985	-0.081	-0.081	0.000	0.000	0.000	0.000
164	A	249	ILE	0	-0.037	-0.014	24.828	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	250	ASP	-1	-0.879	-0.942	25.732	-0.064	-0.064	0.000	0.000	0.000	0.000
166	A	251	GLU	-1	-0.902	-0.975	26.441	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	252	LEU	0	0.002	0.005	26.540	0.003	0.003	0.000	0.000	0.000	0.000
168	A	253	ILE	0	-0.031	-0.001	21.115	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	254	THR	0	0.045	0.011	21.580	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	255	LYS	1	0.882	0.946	21.654	0.034	0.034	0.000	0.000	0.000	0.000
171	A	256	SER	0	0.014	0.018	20.419	0.010	0.010	0.000	0.000	0.000	0.000
172	A	257	VAL	0	-0.035	-0.023	16.185	0.005	0.005	0.000	0.000	0.000	0.000
173	A	258	GLU	-1	-0.849	-0.955	17.168	0.053	0.053	0.000	0.000	0.000	0.000
174	A	259	GLU	-1	-0.926	-0.938	18.994	0.047	0.047	0.000	0.000	0.000	0.000
175	A	260	VAL	0	-0.027	-0.016	12.698	0.037	0.037	0.000	0.000	0.000	0.000
176	A	261	ASN	0	-0.025	-0.006	12.790	0.052	0.052	0.000	0.000	0.000	0.000
177	A	262	PHE	0	0.036	-0.017	10.438	0.022	0.022	0.000	0.000	0.000	0.000
178	A	263	ALA	0	0.039	0.035	9.732	0.004	0.004	0.000	0.000	0.000	0.000
179	A	264	PRO	0	-0.012	-0.011	4.883	0.082	0.082	0.000	0.000	0.000	0.000
180	A	265	LEU	0	-0.016	-0.012	5.276	0.015	0.015	0.000	0.000	0.000	0.000
181	A	266	SER	0	-0.026	-0.023	7.565	-0.170	-0.170	0.000	0.000	0.000	0.000
182	A	267	GLU	-1	-0.850	-0.911	6.839	0.764	0.764	0.000	0.000	0.000	0.000
183	A	268	LEU	0	-0.056	-0.011	7.024	-0.122	-0.122	0.000	0.000	0.000	0.000
184	A	269	GLU	-1	-0.821	-0.896	10.598	0.042	0.042	0.000	0.000	0.000	0.000
185	A	270	PHE	0	0.030	0.025	13.681	-0.082	-0.082	0.000	0.000	0.000	0.000
186	A	271	VAL	0	-0.031	-0.024	15.333	0.059	0.059	0.000	0.000	0.000	0.000
187	A	272	TYR	0	-0.032	-0.035	18.546	-0.034	-0.034	0.000	0.000	0.000	0.000
188	A	273	SER	0	-0.008	-0.024	21.316	0.023	0.023	0.000	0.000	0.000	0.000
189	A	274	THR	0	0.040	-0.004	25.030	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	275	PRO	0	-0.022	0.011	27.414	0.009	0.009	0.000	0.000	0.000	0.000
191	A	276	SER	0	-0.026	-0.010	29.586	0.013	0.013	0.000	0.000	0.000	0.000
192	A	277	LYS	1	0.972	0.957	31.511	0.058	0.058	0.000	0.000	0.000	0.000
193	A	278	PHE	0	-0.005	-0.007	32.075	0.005	0.005	0.000	0.000	0.000	0.000
194	A	279	GLN	0	0.048	0.044	25.107	0.013	0.013	0.000	0.000	0.000	0.000
195	A	280	SER	0	-0.073	-0.029	27.142	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	281	SER	0	-0.020	-0.033	25.133	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	282	GLY	0	0.072	0.034	25.116	0.010	0.010	0.000	0.000	0.000	0.000
198	A	283	LEU	0	-0.025	-0.007	25.535	0.000	0.000	0.000	0.000	0.000	0.000
199	A	284	LEU	0	0.032	0.021	27.088	0.004	0.004	0.000	0.000	0.000	0.000
200	A	285	SER	0	-0.017	0.000	24.375	0.010	0.010	0.000	0.000	0.000	0.000
201	A	286	PHE	0	0.005	-0.004	19.573	0.005	0.005	0.000	0.000	0.000	0.000
202	A	287	TYR	0	-0.036	-0.057	23.567	0.001	0.001	0.000	0.000	0.000	0.000
203	A	288	ASN	0	0.047	0.016	25.898	0.010	0.010	0.000	0.000	0.000	0.000
204	A	289	LYS	1	0.841	0.919	18.201	0.103	0.103	0.000	0.000	0.000	0.000
205	A	290	LEU	0	-0.010	-0.014	20.422	0.012	0.012	0.000	0.000	0.000	0.000
206	A	291	GLU	-1	-0.822	-0.869	22.883	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	292	LYS	1	0.919	0.967	22.967	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	293	LEU	0	-0.070	-0.036	17.727	0.019	0.019	0.000	0.000	0.000	0.000
209	A	294	SER	0	-0.044	-0.016	21.337	0.017	0.017	0.000	0.000	0.000	0.000
210	A	295	ALA	0	0.041	0.029	22.285	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	296	GLY	0	0.013	-0.003	23.316	0.015	0.015	0.000	0.000	0.000	0.000
212	A	297	THR	0	0.000	-0.014	25.198	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	298	SER	0	-0.005	0.011	28.654	0.001	0.001	0.000	0.000	0.000	0.000
214	A	299	ALA	0	0.044	0.029	30.584	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	300	SER	0	0.030	0.021	34.006	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	301	ASP	-1	-0.893	-0.964	31.584	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	302	THR	0	-0.007	0.018	28.134	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	303	ALA	0	-0.019	0.007	29.845	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	304	LYS	1	0.833	0.906	27.709	0.049	0.049	0.000	0.000	0.000	0.000
220	A	305	HIS	0	0.045	0.028	25.161	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	306	TYR	0	0.022	0.015	24.949	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	307	LEU	0	-0.010	-0.006	21.935	0.008	0.008	0.000	0.000	0.000	0.000
223	A	308	CYS	0	-0.038	-0.012	23.366	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	309	GLN	0	0.025	0.032	21.788	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	310	THR	0	0.035	-0.011	23.422	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	311	SER	0	0.062	0.034	25.885	0.000	0.000	0.000	0.000	0.000	0.000
227	A	312	SER	0	-0.048	-0.018	27.731	0.013	0.013	0.000	0.000	0.000	0.000
228	A	313	ILE	0	-0.006	0.013	29.825	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	314	GLY	0	-0.012	-0.001	32.384	0.008	0.008	0.000	0.000	0.000	0.000
230	A	315	THR	0	0.030	0.017	34.433	0.001	0.001	0.000	0.000	0.000	0.000
231	A	316	SER	0	-0.013	-0.009	37.136	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	317	LEU	0	-0.024	-0.011	34.858	0.000	0.000	0.000	0.000	0.000	0.000
233	A	318	SER	0	-0.085	-0.028	38.937	0.006	0.006	0.000	0.000	0.000	0.000
234	A	319	ARG	0	0.089	0.022	42.744	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	320	ALA	0	-0.027	0.000	45.748	0.001	0.001	0.000	0.000	0.000	0.000
236	A	321	ARG	1	0.862	0.921	43.303	0.064	0.064	0.000	0.000	0.000	0.000
237	A	322	ASP	-1	-0.797	-0.863	42.264	-0.081	-0.081	0.000	0.000	0.000	0.000
238	A	323	GLU	-1	-0.841	-0.927	39.001	-0.069	-0.069	0.000	0.000	0.000	0.000
239	A	324	ASN	0	0.062	0.020	33.261	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	325	LEU	0	0.001	0.003	29.762	0.004	0.004	0.000	0.000	0.000	0.000
241	A	326	TRP	0	0.043	0.013	24.442	0.001	0.001	0.000	0.000	0.000	0.000
242	A	327	THR	0	0.049	0.005	30.952	0.002	0.002	0.000	0.000	0.000	0.000
243	A	328	HIS	0	0.017	0.004	33.804	0.002	0.002	0.000	0.000	0.000	0.000
244	A	329	LEU	0	-0.014	-0.006	32.823	0.006	0.006	0.000	0.000	0.000	0.000
245	A	330	MET	0	-0.028	-0.009	25.616	0.003	0.003	0.000	0.000	0.000	0.000
246	A	331	ILE	0	0.037	0.035	28.534	0.004	0.004	0.000	0.000	0.000	0.000
247	A	332	PRO	0	-0.018	-0.002	30.228	0.007	0.007	0.000	0.000	0.000	0.000
248	A	333	LEU	0	-0.019	-0.010	30.512	0.006	0.006	0.000	0.000	0.000	0.000
249	A	334	PHE	0	-0.028	-0.025	25.524	0.001	0.001	0.000	0.000	0.000	0.000
250	A	335	THR	0	-0.035	-0.031	28.440	0.008	0.008	0.000	0.000	0.000	0.000
251	A	336	GLY	0	0.038	0.033	30.621	0.008	0.008	0.000	0.000	0.000	0.000
252	A	337	ILE	0	-0.142	-0.051	33.163	0.004	0.004	0.000	0.000	0.000	0.000
253	A	338	MET	0	-0.033	-0.012	34.831	0.001	0.001	0.000	0.000	0.000	0.000
254	A	339	SER	0	0.032	0.013	33.989	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	340	PRO	0	-0.046	-0.012	32.704	0.000	0.000	0.000	0.000	0.000	0.000
256	A	341	PRO	0	0.018	0.015	35.975	0.004	0.004	0.000	0.000	0.000	0.000
257	A	353	ILE	0	-0.041	-0.032	37.701	0.001	0.001	0.000	0.000	0.000	0.000
258	A	354	LEU	0	0.028	0.026	39.651	0.002	0.002	0.000	0.000	0.000	0.000
259	A	355	PRO	0	0.049	0.019	41.748	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	356	THR	0	0.073	0.019	41.362	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	357	ASN	0	0.026	0.004	41.984	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	358	SER	0	0.036	0.023	43.347	0.000	0.000	0.000	0.000	0.000	0.000
263	A	359	LEU	0	0.008	0.016	36.889	0.001	0.001	0.000	0.000	0.000	0.000
264	A	360	ILE	0	0.014	0.004	38.955	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	361	ASN	0	-0.004	0.007	40.200	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	362	GLU	-1	-0.778	-0.876	37.965	-0.045	-0.045	0.000	0.000	0.000	0.000
267	A	363	TYR	0	-0.030	-0.043	33.495	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	364	SER	0	-0.021	-0.006	36.341	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	365	GLN	0	-0.033	-0.024	38.353	0.000	0.000	0.000	0.000	0.000	0.000
270	A	366	ARG	1	0.848	0.913	34.306	0.050	0.050	0.000	0.000	0.000	0.000
271	A	367	LYS	1	0.861	0.930	33.673	0.039	0.039	0.000	0.000	0.000	0.000
272	A	368	ILE	0	-0.030	0.000	30.857	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	369	LYS	1	0.895	0.949	30.048	0.125	0.125	0.000	0.000	0.000	0.000
274	A	370	PRO	0	-0.012	0.002	29.263	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	371	TYR	0	-0.012	-0.034	26.890	0.003	0.003	0.000	0.000	0.000	0.000
276	A	372	ILE	0	-0.004	-0.002	27.767	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	373	ILE	0	-0.032	-0.010	23.989	0.007	0.007	0.000	0.000	0.000	0.000
278	A	374	PHE	0	0.000	-0.025	27.632	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	375	PRO	0	-0.003	0.028	29.400	0.006	0.006	0.000	0.000	0.000	0.000
280	A	376	THR	0	0.024	-0.009	31.807	0.010	0.010	0.000	0.000	0.000	0.000
281	A	377	GLU	-1	-0.933	-0.985	35.278	-0.119	-0.119	0.000	0.000	0.000	0.000
282	A	378	GLN	0	0.018	-0.004	37.082	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	379	GLU	-1	-0.724	-0.843	31.034	-0.189	-0.189	0.000	0.000	0.000	0.000
284	A	380	PHE	0	0.016	0.020	32.154	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	381	VAL	0	0.020	0.017	35.296	0.000	0.000	0.000	0.000	0.000	0.000
286	A	382	THR	0	-0.043	-0.022	33.951	0.006	0.006	0.000	0.000	0.000	0.000
287	A	383	SER	0	0.009	0.008	31.844	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	384	PRO	0	-0.018	-0.011	29.618	0.014	0.014	0.000	0.000	0.000	0.000
289	A	385	LEU	0	0.009	0.014	30.219	0.011	0.011	0.000	0.000	0.000	0.000
290	A	386	LYS	1	0.843	0.922	33.734	0.154	0.154	0.000	0.000	0.000	0.000
291	A	387	TRP	0	0.085	0.035	34.427	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	388	SER	0	-0.020	0.000	33.269	0.001	0.001	0.000	0.000	0.000	0.000
293	A	389	SER	0	0.005	-0.004	29.569	0.002	0.002	0.000	0.000	0.000	0.000
294	A	390	SER	0	-0.022	-0.039	31.230	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	391	GLY	0	0.040	0.025	33.730	0.003	0.003	0.000	0.000	0.000	0.000
296	A	392	TRP	0	-0.040	-0.017	28.885	0.004	0.004	0.000	0.000	0.000	0.000
297	A	393	PHE	0	-0.051	-0.028	26.894	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	394	HIS	0	-0.031	-0.006	31.758	0.019	0.019	0.000	0.000	0.000	0.000
299	A	395	PHE	0	0.046	0.007	33.628	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	396	GLN	0	0.031	0.008	35.967	0.001	0.001	0.000	0.000	0.000	0.000
301	A	397	TYR	0	0.006	-0.021	38.472	0.008	0.008	0.000	0.000	0.000	0.000
302	A	398	LEU	0	0.022	0.005	41.390	0.005	0.005	0.000	0.000	0.000	0.000
303	A	399	GLN	0	-0.015	-0.001	44.633	0.007	0.007	0.000	0.000	0.000	0.000
304	A	400	LYS	1	0.845	0.907	43.778	0.079	0.079	0.000	0.000	0.000	0.000
305	A	401	LYS	1	0.909	0.955	43.208	0.090	0.090	0.000	0.000	0.000	0.000
306	A	402	SER	0	-0.008	-0.021	44.260	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	403	TYR	0	-0.039	-0.022	36.184	0.000	0.000	0.000	0.000	0.000	0.000
308	A	404	TYR	0	-0.045	-0.059	37.808	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	405	GLU	-1	-0.759	-0.876	40.213	-0.090	-0.090	0.000	0.000	0.000	0.000
310	A	406	MET	0	-0.080	-0.016	40.590	0.000	0.000	0.000	0.000	0.000	0.000
311	A	407	LEU	0	-0.012	-0.016	35.462	0.001	0.001	0.000	0.000	0.000	0.000
312	A	408	ARG	1	0.844	0.912	37.327	0.094	0.094	0.000	0.000	0.000	0.000
313	A	409	ASN	0	0.000	-0.010	38.840	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	410	LYS	1	0.864	0.940	41.341	0.068	0.068	0.000	0.000	0.000	0.000
315	A	411	PHE	0	-0.014	-0.014	35.865	0.003	0.003	0.000	0.000	0.000	0.000
316	A	412	LYS	1	0.877	0.954	36.051	0.078	0.078	0.000	0.000	0.000	0.000
317	A	413	VAL	0	-0.001	-0.004	31.539	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	414	PHE	0	0.004	0.005	31.683	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	415	TYR	0	0.006	0.001	28.958	0.008	0.008	0.000	0.000	0.000	0.000
320	A	416	LYS	1	0.874	0.911	30.083	0.125	0.125	0.000	0.000	0.000	0.000
321	A	417	GLN	0	0.004	0.003	25.582	-0.020	-0.020	0.000	0.000	0.000	0.000
322	A	418	ASP	-1	-0.818	-0.919	27.793	-0.156	-0.156	0.000	0.000	0.000	0.000
323	A	419	PRO	0	-0.003	-0.026	29.101	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	420	ALA	0	-0.015	-0.001	31.248	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	421	MET	0	-0.071	-0.017	24.470	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	422	VAL	0	-0.013	0.010	25.678	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	423	THR	0	0.028	0.012	23.199	0.017	0.017	0.000	0.000	0.000	0.000
328	A	424	ARG	1	1.003	0.987	26.448	0.167	0.167	0.000	0.000	0.000	0.000
329	A	425	ARG	1	0.856	0.906	20.365	0.363	0.363	0.000	0.000	0.000	0.000
330	A	426	ARG	1	0.782	0.853	21.243	0.403	0.403	0.000	0.000	0.000	0.000
331	A	427	GLY	0	0.011	0.027	26.956	0.006	0.006	0.000	0.000	0.000	0.000
332	A	428	THR	0	-0.015	-0.011	27.873	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	429	THR	0	-0.016	-0.001	27.108	0.010	0.010	0.000	0.000	0.000	0.000
334	A	430	PRO	0	-0.005	0.018	26.662	-0.025	-0.025	0.000	0.000	0.000	0.000
335	A	431	ALA	0	0.009	-0.002	22.004	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	432	HIS	0	-0.002	-0.014	23.327	0.047	0.047	0.000	0.000	0.000	0.000
337	A	433	SER	0	-0.017	0.003	18.926	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	434	LYS	1	0.818	0.915	19.883	0.358	0.358	0.000	0.000	0.000	0.000
339	A	435	PHE	0	-0.022	-0.010	14.701	-0.044	-0.044	0.000	0.000	0.000	0.000
340	A	436	TYR	0	-0.025	-0.025	19.338	0.055	0.055	0.000	0.000	0.000	0.000
341	A	437	MET	0	-0.017	-0.005	17.755	-0.017	-0.017	0.000	0.000	0.000	0.000
342	A	438	HIS	0	0.001	-0.001	20.092	0.037	0.037	0.000	0.000	0.000	0.000
343	A	439	CYS	0	-0.038	-0.012	20.618	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	440	ALA	0	0.034	0.029	22.618	0.008	0.008	0.000	0.000	0.000	0.000
345	A	441	THR	0	0.017	0.013	24.547	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	442	ASN	0	0.047	0.032	26.967	0.001	0.001	0.000	0.000	0.000	0.000
347	A	450	SER	0	0.027	0.009	27.367	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	451	GLN	0	0.090	0.028	22.964	-0.034	-0.034	0.000	0.000	0.000	0.000
349	A	452	VAL	0	-0.016	-0.012	22.542	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	453	PHE	0	0.008	-0.023	20.094	-0.014	-0.014	0.000	0.000	0.000	0.000
351	A	454	LYS	1	0.900	0.969	17.984	0.174	0.174	0.000	0.000	0.000	0.000
352	A	455	GLU	-1	-0.900	-0.946	16.531	-0.092	-0.092	0.000	0.000	0.000	0.000
353	A	456	LEU	0	-0.061	-0.031	15.662	0.009	0.009	0.000	0.000	0.000	0.000
354	A	457	GLU	-1	-0.797	-0.878	17.070	-0.053	-0.053	0.000	0.000	0.000	0.000
355	A	458	TRP	0	-0.002	-0.018	16.386	0.007	0.007	0.000	0.000	0.000	0.000
356	A	459	CYS	0	-0.044	-0.013	14.405	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	460	LEU	0	-0.009	0.008	14.995	-0.031	-0.031	0.000	0.000	0.000	0.000
358	A	461	TYR	0	-0.026	-0.016	13.543	0.031	0.031	0.000	0.000	0.000	0.000
359	A	462	THR	0	0.019	-0.016	16.231	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	463	SER	0	0.056	0.018	18.637	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	464	ALA	0	-0.002	0.001	21.342	0.026	0.026	0.000	0.000	0.000	0.000
362	A	465	ASN	0	0.098	0.054	23.967	-0.018	-0.018	0.000	0.000	0.000	0.000
363	A	466	LEU	0	0.023	0.024	26.571	0.011	0.011	0.000	0.000	0.000	0.000
364	A	467	SER	0	0.006	-0.012	28.629	0.011	0.011	0.000	0.000	0.000	0.000
365	A	468	GLN	0	0.092	0.030	30.374	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	469	THR	0	-0.009	0.003	32.295	0.001	0.001	0.000	0.000	0.000	0.000
367	A	470	ALA	0	0.047	0.039	26.931	0.002	0.002	0.000	0.000	0.000	0.000
368	A	471	TRP	0	-0.009	-0.002	22.653	0.002	0.002	0.000	0.000	0.000	0.000
369	A	472	GLY	0	0.032	0.017	28.474	0.008	0.008	0.000	0.000	0.000	0.000
370	A	473	THR	0	-0.075	-0.068	31.733	0.000	0.000	0.000	0.000	0.000	0.000
371	A	474	VAL	0	0.053	0.028	32.671	0.000	0.000	0.000	0.000	0.000	0.000
372	A	475	SER	0	0.017	0.017	34.355	0.003	0.003	0.000	0.000	0.000	0.000
373	A	476	ARG	1	0.880	0.941	35.941	0.069	0.069	0.000	0.000	0.000	0.000
374	A	477	LYS	1	0.908	0.964	31.298	0.073	0.073	0.000	0.000	0.000	0.000
375	A	478	PRO	0	-0.018	0.004	28.049	0.002	0.002	0.000	0.000	0.000	0.000
376	A	479	ARG	1	0.872	0.931	30.875	0.111	0.111	0.000	0.000	0.000	0.000
377	A	480	ASN	0	-0.004	-0.008	27.966	0.015	0.015	0.000	0.000	0.000	0.000
378	A	481	TYR	0	-0.020	0.002	25.152	0.007	0.007	0.000	0.000	0.000	0.000
379	A	482	GLU	-1	-0.805	-0.901	22.975	-0.255	-0.255	0.000	0.000	0.000	0.000
380	A	483	ALA	0	0.019	0.000	18.124	0.020	0.020	0.000	0.000	0.000	0.000
381	A	484	GLY	0	0.033	0.016	16.379	-0.029	-0.029	0.000	0.000	0.000	0.000
382	A	485	VAL	0	-0.034	-0.003	10.225	0.041	0.041	0.000	0.000	0.000	0.000
383	A	486	LEU	0	-0.057	-0.032	13.699	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	487	TYR	0	0.062	0.033	6.936	0.063	0.063	0.000	0.000	0.000	0.000
385	A	488	HIS	0	0.061	0.007	12.658	0.031	0.031	0.000	0.000	0.000	0.000
386	A	489	SER	0	0.093	0.029	14.154	0.043	0.043	0.000	0.000	0.000	0.000
387	A	490	ARG	1	0.788	0.895	15.396	-0.013	-0.013	0.000	0.000	0.000	0.000
388	A	491	ARG	1	0.775	0.866	12.981	-0.107	-0.107	0.000	0.000	0.000	0.000
389	A	492	LEU	0	-0.035	0.007	8.897	0.027	0.027	0.000	0.000	0.000	0.000
390	A	493	ALA	0	0.033	0.020	9.881	-0.020	-0.020	0.000	0.000	0.000	0.000
391	A	494	ASN	0	-0.049	-0.045	9.123	-0.171	-0.171	0.000	0.000	0.000	0.000
392	A	495	THR	0	-0.018	0.005	11.278	-0.091	-0.091	0.000	0.000	0.000	0.000
393	A	496	ARG	1	0.948	0.969	13.912	-0.063	-0.063	0.000	0.000	0.000	0.000
394	A	497	LYS	1	0.878	0.928	14.942	0.029	0.029	0.000	0.000	0.000	0.000
395	A	498	VAL	0	-0.031	-0.003	11.584	0.002	0.002	0.000	0.000	0.000	0.000
396	A	499	THR	0	0.058	0.018	11.005	-0.044	-0.044	0.000	0.000	0.000	0.000
397	A	500	CYS	0	-0.075	-0.038	12.197	-0.150	-0.150	0.000	0.000	0.000	0.000
398	A	501	ARG	1	0.852	0.884	11.045	0.932	0.932	0.000	0.000	0.000	0.000
399	A	502	THR	0	-0.022	-0.012	15.919	-0.049	-0.049	0.000	0.000	0.000	0.000
400	A	503	PHE	0	0.057	0.004	13.075	0.011	0.011	0.000	0.000	0.000	0.000
401	A	504	THR	0	-0.090	-0.057	17.704	0.030	0.030	0.000	0.000	0.000	0.000
402	A	505	ARG	1	0.847	0.916	19.707	0.281	0.281	0.000	0.000	0.000	0.000
403	A	506	ASP	-1	-0.809	-0.848	15.073	-0.630	-0.630	0.000	0.000	0.000	0.000
404	A	514	PRO	0	-0.015	-0.027	8.145	-0.034	-0.034	0.000	0.000	0.000	0.000
405	A	515	THR	0	-0.024	-0.004	9.789	0.156	0.156	0.000	0.000	0.000	0.000
406	A	516	HIS	0	0.022	0.039	7.388	-0.421	-0.421	0.000	0.000	0.000	0.000
407	A	517	VAL	0	-0.004	-0.021	8.477	-0.318	-0.318	0.000	0.000	0.000	0.000
408	A	518	ALA	0	0.000	0.016	11.243	0.090	0.090	0.000	0.000	0.000	0.000
409	A	519	VAL	0	0.005	0.002	13.458	-0.027	-0.027	0.000	0.000	0.000	0.000
410	A	520	PRO	0	0.001	0.001	16.969	0.015	0.015	0.000	0.000	0.000	0.000
411	A	521	PHE	0	0.026	0.013	19.768	0.029	0.029	0.000	0.000	0.000	0.000
412	A	522	THR	0	0.043	0.039	21.260	-0.026	-0.026	0.000	0.000	0.000	0.000
413	A	523	LEU	0	-0.040	0.010	18.725	0.006	0.006	0.000	0.000	0.000	0.000
414	A	524	PRO	0	0.002	-0.016	22.996	0.002	0.002	0.000	0.000	0.000	0.000
415	A	525	VAL	0	0.044	0.028	24.730	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	526	ILE	0	-0.005	-0.012	27.215	0.012	0.012	0.000	0.000	0.000	0.000
417	A	527	PRO	0	-0.028	-0.006	31.009	-0.006	-0.006	0.000	0.000	0.000	0.000
418	A	528	TYR	0	0.020	-0.027	32.609	0.004	0.004	0.000	0.000	0.000	0.000
419	A	529	ASP	-1	-0.843	-0.916	35.874	-0.089	-0.089	0.000	0.000	0.000	0.000
420	A	530	LEU	0	-0.065	-0.059	39.095	0.001	0.001	0.000	0.000	0.000	0.000
421	A	531	ALA	0	-0.008	0.000	41.502	0.003	0.003	0.000	0.000	0.000	0.000
422	A	532	GLU	-1	-0.947	-0.974	42.247	-0.087	-0.087	0.000	0.000	0.000	0.000
423	A	533	ASP	-1	-0.828	-0.858	36.974	-0.131	-0.131	0.000	0.000	0.000	0.000
424	A	534	GLU	-1	-0.727	-0.832	39.022	-0.097	-0.097	0.000	0.000	0.000	0.000
425	A	535	CYS	0	-0.094	-0.029	34.691	-0.007	-0.007	0.000	0.000	0.000	0.000
426	A	536	PHE	0	0.029	0.012	35.051	0.006	0.006	0.000	0.000	0.000	0.000
427	A	537	CYS	0	-0.076	-0.038	36.560	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	538	LEU	0	0.023	0.037	36.736	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:79:GLY)