FMO DATABASE

FMODB ID: 6YRGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8528920.053783
FMO2-HF: Nuclear repulsion	8354471.46197
FMO2-HF: Total energy	-174448.591813
FMO2-MP2: Total energy	-174954.338696

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.
0.748	-0.413	5.554	-2.527	-1.865	0.009

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 : 0.032 / 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	81	VAL	0	0.003	0.005	3.800	-0.412	0.362	-0.003	-0.362	-0.409	0.001
4	A	82	PHE	0	0.004	0.007	6.390	0.671	0.671	0.000	0.000	0.000	0.000
5	A	83	LYS	1	0.933	0.967	7.885	1.270	1.270	0.000	0.000	0.000	0.000
6	A	84	LEU	0	0.014	0.015	11.953	0.092	0.092	0.000	0.000	0.000	0.000
7	A	85	MET	0	-0.021	-0.020	15.717	0.006	0.006	0.000	0.000	0.000	0.000
8	A	86	LYS	1	0.924	0.962	17.705	0.340	0.340	0.000	0.000	0.000	0.000
9	A	87	SER	0	-0.027	-0.021	19.814	0.019	0.019	0.000	0.000	0.000	0.000
10	A	88	ASP	-1	-0.862	-0.935	23.555	-0.161	-0.161	0.000	0.000	0.000	0.000
11	A	89	PHE	0	-0.081	-0.040	26.411	0.014	0.014	0.000	0.000	0.000	0.000
12	A	90	TYR	0	-0.058	-0.076	24.395	0.010	0.010	0.000	0.000	0.000	0.000
13	A	91	GLU	-1	-0.754	-0.869	21.187	-0.306	-0.306	0.000	0.000	0.000	0.000
14	A	92	ARG	1	0.940	0.997	24.640	0.140	0.140	0.000	0.000	0.000	0.000
15	A	93	GLU	-1	-0.937	-0.970	25.659	-0.154	-0.154	0.000	0.000	0.000	0.000
16	A	101	ASP	-1	-0.913	-0.966	11.044	-0.666	-0.666	0.000	0.000	0.000	0.000
17	A	102	MET	0	-0.076	-0.030	12.517	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	103	ILE	0	-0.048	-0.017	11.289	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	104	THR	0	0.036	0.023	14.663	0.048	0.048	0.000	0.000	0.000	0.000
20	A	105	LEU	0	0.061	0.007	16.425	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	106	LYS	1	1.030	1.026	18.452	0.119	0.119	0.000	0.000	0.000	0.000
22	A	107	ASP	-1	-0.901	-0.946	13.997	-0.282	-0.282	0.000	0.000	0.000	0.000
23	A	108	ILE	0	-0.087	-0.044	13.267	0.024	0.024	0.000	0.000	0.000	0.000
24	A	109	PHE	0	-0.008	-0.033	15.150	0.043	0.043	0.000	0.000	0.000	0.000
25	A	110	GLY	0	0.037	0.019	18.450	0.025	0.025	0.000	0.000	0.000	0.000
26	A	111	THR	0	-0.087	-0.042	15.496	0.003	0.003	0.000	0.000	0.000	0.000
27	A	112	GLU	-1	-0.910	-0.969	18.072	0.094	0.094	0.000	0.000	0.000	0.000
28	A	113	THR	0	0.067	0.043	15.590	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	114	LEU	0	-0.097	-0.033	16.422	0.038	0.038	0.000	0.000	0.000	0.000
30	A	115	LYS	1	0.974	1.007	18.466	-0.218	-0.218	0.000	0.000	0.000	0.000
31	A	116	ARG	1	0.789	0.868	19.620	-0.137	-0.137	0.000	0.000	0.000	0.000
32	A	117	SER	0	0.016	-0.009	18.382	0.014	0.014	0.000	0.000	0.000	0.000
33	A	118	ILE	0	-0.045	-0.008	19.192	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	119	LEU	0	-0.035	-0.027	19.387	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	120	PHE	0	0.026	0.020	20.128	0.013	0.013	0.000	0.000	0.000	0.000
36	A	121	SER	0	0.045	0.004	21.694	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	122	PHE	0	-0.046	-0.012	24.181	0.013	0.013	0.000	0.000	0.000	0.000
38	A	123	GLN	0	-0.015	-0.014	26.840	0.011	0.011	0.000	0.000	0.000	0.000
39	A	124	TYR	0	-0.017	-0.034	24.734	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	125	GLU	-1	-0.802	-0.891	28.246	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	126	LEU	0	-0.001	-0.013	28.853	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	127	ASP	-1	-0.848	-0.934	29.424	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	128	PHE	0	-0.010	0.002	24.279	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	129	LEU	0	-0.006	-0.012	22.717	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	130	LEU	0	0.012	-0.010	24.815	0.001	0.001	0.000	0.000	0.000	0.000
46	A	131	ARG	1	0.894	0.962	26.755	0.059	0.059	0.000	0.000	0.000	0.000
47	A	132	GLN	0	-0.095	-0.042	21.611	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	133	PHE	0	-0.007	-0.007	21.187	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	134	HIS	0	0.068	0.061	22.240	0.000	0.000	0.000	0.000	0.000	0.000
50	A	135	GLN	0	0.015	-0.027	24.068	0.000	0.000	0.000	0.000	0.000	0.000
51	A	136	ASN	0	-0.014	-0.028	23.184	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	137	VAL	0	-0.063	0.012	22.587	0.013	0.013	0.000	0.000	0.000	0.000
53	A	138	GLU	-1	-0.834	-0.947	24.126	0.129	0.129	0.000	0.000	0.000	0.000
54	A	139	ASN	0	-0.023	-0.009	24.616	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	140	ILE	0	0.047	0.033	23.629	0.005	0.005	0.000	0.000	0.000	0.000
56	A	141	THR	0	-0.039	-0.011	23.958	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	142	ILE	0	0.011	0.003	24.047	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	143	VAL	0	0.055	0.037	24.629	0.006	0.006	0.000	0.000	0.000	0.000
59	A	144	GLY	0	0.035	0.015	26.080	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	145	GLN	0	0.040	0.028	28.699	0.003	0.003	0.000	0.000	0.000	0.000
61	A	146	LYS	1	0.971	0.992	31.667	0.013	0.013	0.000	0.000	0.000	0.000
62	A	147	GLY	0	-0.011	-0.010	35.091	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	148	THR	0	-0.063	-0.024	31.220	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	149	ILE	0	-0.002	-0.006	30.464	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	150	MET	0	-0.015	0.000	32.376	0.003	0.003	0.000	0.000	0.000	0.000
66	A	151	PRO	0	0.025	0.003	33.395	0.000	0.000	0.000	0.000	0.000	0.000
67	A	152	ILE	0	0.006	0.021	31.777	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	153	GLU	-1	-0.898	-0.955	35.998	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	154	ALA	0	0.047	0.019	39.039	0.000	0.000	0.000	0.000	0.000	0.000
70	A	155	ARG	1	0.937	0.961	40.905	0.034	0.034	0.000	0.000	0.000	0.000
71	A	156	ALA	0	-0.017	0.000	36.605	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	157	MET	0	-0.049	-0.020	33.882	0.000	0.000	0.000	0.000	0.000	0.000
73	A	158	ASP	-1	-0.815	-0.901	34.552	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	159	ALA	0	0.010	-0.007	36.486	0.003	0.003	0.000	0.000	0.000	0.000
75	A	160	THR	0	0.017	-0.003	30.340	0.006	0.006	0.000	0.000	0.000	0.000
76	A	161	LEU	0	0.012	-0.008	30.138	0.004	0.004	0.000	0.000	0.000	0.000
77	A	162	ALA	0	-0.003	0.013	32.408	0.003	0.003	0.000	0.000	0.000	0.000
78	A	163	VAL	0	-0.067	-0.034	31.008	0.005	0.005	0.000	0.000	0.000	0.000
79	A	164	ILE	0	-0.010	0.001	26.762	0.007	0.007	0.000	0.000	0.000	0.000
80	A	165	LEU	0	0.045	0.013	29.740	0.004	0.004	0.000	0.000	0.000	0.000
81	A	166	LYS	1	0.911	0.957	31.895	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	167	LYS	1	0.830	0.946	27.585	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	168	VAL	0	-0.021	0.000	28.136	0.005	0.005	0.000	0.000	0.000	0.000
84	A	169	LYS	1	0.921	0.969	28.647	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	170	LEU	0	-0.012	0.002	28.715	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	171	ILE	0	-0.018	-0.007	27.175	0.005	0.005	0.000	0.000	0.000	0.000
87	A	172	GLU	-1	-0.874	-0.961	29.882	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	173	ILE	0	-0.012	0.005	28.900	0.004	0.004	0.000	0.000	0.000	0.000
89	A	174	THR	0	-0.013	-0.013	32.525	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	175	MET	0	-0.046	-0.021	31.021	0.001	0.001	0.000	0.000	0.000	0.000
91	A	176	PRO	0	-0.025	-0.011	35.539	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	177	PRO	0	0.078	0.026	37.051	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	178	PHE	0	-0.018	-0.018	36.867	0.000	0.000	0.000	0.000	0.000	0.000
94	A	179	ALA	0	-0.051	0.006	33.714	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	180	SER	0	-0.007	-0.016	30.099	0.000	0.000	0.000	0.000	0.000	0.000
96	A	181	HIS	0	0.061	0.063	24.686	0.006	0.006	0.000	0.000	0.000	0.000
97	A	182	HIS	0	-0.072	-0.049	25.036	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	183	THR	0	0.028	0.009	20.236	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	184	LYS	1	0.797	0.914	19.523	0.181	0.181	0.000	0.000	0.000	0.000
100	A	185	LEU	0	-0.058	-0.035	15.123	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	186	ILE	0	0.000	0.012	15.428	0.024	0.024	0.000	0.000	0.000	0.000
102	A	187	ILE	0	0.009	0.005	14.596	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	188	ASN	0	0.031	0.036	14.053	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	189	PHE	0	0.015	-0.005	14.642	0.081	0.081	0.000	0.000	0.000	0.000
105	A	190	TYR	0	-0.018	-0.029	12.653	-0.061	-0.061	0.000	0.000	0.000	0.000
106	A	191	ASP	-1	-0.816	-0.893	16.750	0.241	0.241	0.000	0.000	0.000	0.000
107	A	192	ASN	0	-0.054	-0.029	16.015	0.024	0.024	0.000	0.000	0.000	0.000
108	A	193	GLY	0	0.020	0.013	16.772	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	194	GLU	-1	-0.902	-0.948	11.913	0.883	0.883	0.000	0.000	0.000	0.000
110	A	195	CYS	0	-0.022	0.001	11.812	-0.156	-0.156	0.000	0.000	0.000	0.000
111	A	196	LYS	1	0.918	0.976	6.718	0.407	0.407	0.000	0.000	0.000	0.000
112	A	197	ILE	0	0.016	0.007	9.609	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	198	PHE	0	0.014	-0.012	10.103	-0.204	-0.204	0.000	0.000	0.000	0.000
114	A	199	LEU	0	-0.010	0.001	12.473	0.092	0.092	0.000	0.000	0.000	0.000
115	A	200	PRO	0	0.040	0.024	14.569	-0.091	-0.091	0.000	0.000	0.000	0.000
116	A	201	SER	0	0.003	-0.027	16.785	0.020	0.020	0.000	0.000	0.000	0.000
117	A	202	ASN	0	-0.026	-0.006	19.437	0.002	0.002	0.000	0.000	0.000	0.000
118	A	203	ASN	0	-0.016	-0.019	21.564	0.002	0.002	0.000	0.000	0.000	0.000
119	A	204	PHE	0	0.019	-0.003	19.717	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	205	THR	0	0.056	0.029	24.611	0.013	0.013	0.000	0.000	0.000	0.000
121	A	206	SER	0	0.042	0.023	26.144	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	207	MET	0	0.014	-0.002	27.341	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	208	GLU	-1	-0.796	-0.898	25.459	-0.168	-0.168	0.000	0.000	0.000	0.000
124	A	209	THR	0	-0.050	-0.038	21.648	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	210	ASN	0	0.012	0.015	23.200	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	211	LEU	0	0.003	0.037	25.768	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	212	PRO	0	0.005	0.024	25.492	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	213	GLN	0	0.002	0.008	21.958	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	214	GLN	0	0.047	0.032	19.976	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	215	VAL	0	0.009	0.010	15.154	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	216	CYS	0	-0.044	-0.017	13.243	0.072	0.072	0.000	0.000	0.000	0.000
132	A	217	TRP	0	0.009	0.014	7.484	-0.107	-0.107	0.000	0.000	0.000	0.000
133	A	218	CYS	0	-0.024	-0.020	7.066	0.383	0.383	0.000	0.000	0.000	0.000
134	A	219	SER	0	0.038	0.021	6.207	-1.115	-1.115	0.000	0.000	0.000	0.000
135	A	220	PRO	0	-0.053	-0.005	1.937	1.122	-0.998	5.542	-2.150	-1.272	0.008
136	A	221	LEU	0	-0.013	-0.013	3.921	-1.121	-0.936	0.015	-0.015	-0.184	0.000
137	A	222	LEU	0	-0.009	-0.003	6.927	0.408	0.408	0.000	0.000	0.000	0.000
138	A	223	LYS	1	0.952	0.961	9.251	-1.334	-1.334	0.000	0.000	0.000	0.000
139	A	224	ILE	0	0.016	0.007	12.616	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	225	GLY	0	-0.028	-0.017	16.087	0.030	0.030	0.000	0.000	0.000	0.000
141	A	226	LYS	1	0.958	0.978	17.211	-0.280	-0.280	0.000	0.000	0.000	0.000
142	A	227	GLU	-1	-0.925	-0.956	16.708	0.385	0.385	0.000	0.000	0.000	0.000
143	A	228	GLY	0	0.025	0.028	17.319	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	229	LEU	0	-0.003	-0.012	18.113	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	230	PRO	0	-0.020	-0.002	16.629	0.044	0.044	0.000	0.000	0.000	0.000
146	A	231	VAL	0	0.035	0.047	11.122	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	232	PRO	0	0.022	0.003	13.979	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	233	PHE	0	0.043	0.022	11.093	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	234	LYS	1	0.832	0.914	13.739	-0.370	-0.370	0.000	0.000	0.000	0.000
150	A	235	ARG	1	0.957	0.979	15.153	-0.168	-0.168	0.000	0.000	0.000	0.000
151	A	236	SER	0	-0.010	-0.006	17.040	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	237	LEU	0	-0.020	0.000	14.875	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	238	ILE	0	0.020	0.005	17.914	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	239	GLU	-1	-0.921	-0.943	20.662	0.031	0.031	0.000	0.000	0.000	0.000
155	A	240	TYR	0	-0.020	0.004	20.548	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	241	LEU	0	0.015	0.016	19.599	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	242	ASN	0	0.080	0.030	23.337	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	243	SER	0	-0.146	-0.071	25.585	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	244	TYR	0	0.004	-0.040	23.882	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	245	HIS	0	-0.038	0.004	28.724	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	246	LEU	0	0.025	0.015	29.889	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	247	LYS	1	1.017	1.017	29.987	-0.046	-0.046	0.000	0.000	0.000	0.000
163	A	248	ASP	-1	-0.887	-0.950	30.124	0.043	0.043	0.000	0.000	0.000	0.000
164	A	249	ILE	0	-0.050	-0.019	24.883	0.006	0.006	0.000	0.000	0.000	0.000
165	A	250	ASP	-1	-0.870	-0.943	25.765	0.070	0.070	0.000	0.000	0.000	0.000
166	A	251	GLU	-1	-0.971	-1.014	26.472	0.086	0.086	0.000	0.000	0.000	0.000
167	A	252	LEU	0	0.004	0.004	26.576	0.011	0.011	0.000	0.000	0.000	0.000
168	A	253	ILE	0	-0.029	0.004	21.171	0.008	0.008	0.000	0.000	0.000	0.000
169	A	254	THR	0	0.044	0.009	21.614	0.020	0.020	0.000	0.000	0.000	0.000
170	A	255	LYS	1	0.963	0.991	21.683	-0.087	-0.087	0.000	0.000	0.000	0.000
171	A	256	SER	0	0.023	0.018	20.567	0.010	0.010	0.000	0.000	0.000	0.000
172	A	257	VAL	0	-0.022	-0.013	16.242	0.038	0.038	0.000	0.000	0.000	0.000
173	A	258	GLU	-1	-0.873	-0.965	17.196	0.251	0.251	0.000	0.000	0.000	0.000
174	A	259	GLU	-1	-0.937	-0.935	19.017	0.270	0.270	0.000	0.000	0.000	0.000
175	A	260	VAL	0	-0.017	-0.003	12.735	0.058	0.058	0.000	0.000	0.000	0.000
176	A	261	ASN	0	-0.008	0.012	12.421	0.045	0.045	0.000	0.000	0.000	0.000
177	A	262	PHE	0	0.033	-0.019	10.458	0.136	0.136	0.000	0.000	0.000	0.000
178	A	263	ALA	0	0.037	0.031	9.741	0.000	0.000	0.000	0.000	0.000	0.000
179	A	264	PRO	0	-0.017	-0.017	4.923	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	265	LEU	0	-0.011	-0.008	5.272	0.029	0.029	0.000	0.000	0.000	0.000
181	A	266	SER	0	-0.042	-0.049	7.568	-0.299	-0.299	0.000	0.000	0.000	0.000
182	A	267	GLU	-1	-0.842	-0.913	7.149	0.236	0.236	0.000	0.000	0.000	0.000
183	A	268	LEU	0	-0.055	-0.007	6.888	-0.131	-0.131	0.000	0.000	0.000	0.000
184	A	269	GLU	-1	-0.826	-0.908	10.590	0.111	0.111	0.000	0.000	0.000	0.000
185	A	270	PHE	0	0.023	0.022	13.685	-0.067	-0.067	0.000	0.000	0.000	0.000
186	A	271	VAL	0	-0.021	-0.019	15.342	0.033	0.033	0.000	0.000	0.000	0.000
187	A	272	TYR	0	-0.023	-0.020	18.554	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	273	SER	0	-0.007	-0.021	21.330	0.007	0.007	0.000	0.000	0.000	0.000
189	A	274	THR	0	0.051	0.006	25.045	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	275	PRO	0	-0.029	0.006	27.433	0.001	0.001	0.000	0.000	0.000	0.000
191	A	276	SER	0	-0.025	-0.011	29.607	0.004	0.004	0.000	0.000	0.000	0.000
192	A	277	LYS	1	0.942	0.934	31.526	0.002	0.002	0.000	0.000	0.000	0.000
193	A	278	PHE	0	-0.002	-0.014	32.113	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	279	GLN	0	0.048	0.044	25.675	0.012	0.012	0.000	0.000	0.000	0.000
195	A	280	SER	0	-0.077	-0.028	27.917	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	281	SER	0	0.013	-0.012	25.048	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	282	GLY	0	0.062	0.029	25.124	0.002	0.002	0.000	0.000	0.000	0.000
198	A	283	LEU	0	-0.021	-0.005	25.539	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	284	LEU	0	0.024	0.019	27.087	0.000	0.000	0.000	0.000	0.000	0.000
200	A	285	SER	0	-0.026	-0.003	24.201	0.003	0.003	0.000	0.000	0.000	0.000
201	A	286	PHE	0	0.016	-0.001	19.465	0.003	0.003	0.000	0.000	0.000	0.000
202	A	287	TYR	0	0.005	-0.009	23.560	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	288	ASN	0	0.059	0.023	25.888	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	289	LYS	1	0.825	0.923	18.237	0.026	0.026	0.000	0.000	0.000	0.000
205	A	290	LEU	0	-0.007	-0.016	20.516	0.002	0.002	0.000	0.000	0.000	0.000
206	A	291	GLU	-1	-0.860	-0.916	22.893	-0.052	-0.052	0.000	0.000	0.000	0.000
207	A	292	LYS	1	0.912	0.964	22.553	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	293	LEU	0	-0.087	-0.044	17.764	0.011	0.011	0.000	0.000	0.000	0.000
209	A	294	SER	0	-0.078	-0.031	21.352	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	295	ALA	0	0.048	0.024	22.307	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	296	GLY	0	0.020	0.003	23.252	0.011	0.011	0.000	0.000	0.000	0.000
212	A	297	THR	0	0.012	-0.006	25.446	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	298	SER	0	-0.021	0.001	28.887	0.004	0.004	0.000	0.000	0.000	0.000
214	A	299	ALA	0	0.027	0.021	30.828	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	300	SER	0	0.053	0.027	34.328	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	301	ASP	-1	-0.913	-0.970	31.951	-0.076	-0.076	0.000	0.000	0.000	0.000
217	A	302	THR	0	0.010	0.020	28.311	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	303	ALA	0	-0.032	-0.001	29.676	0.005	0.005	0.000	0.000	0.000	0.000
219	A	304	LYS	1	0.835	0.914	27.708	0.086	0.086	0.000	0.000	0.000	0.000
220	A	305	HIS	0	0.062	0.075	25.139	0.000	0.000	0.000	0.000	0.000	0.000
221	A	306	TYR	0	0.043	0.026	24.940	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	307	LEU	0	-0.003	0.002	22.070	0.012	0.012	0.000	0.000	0.000	0.000
223	A	308	CYS	0	-0.041	-0.012	23.352	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	309	GLN	0	0.041	0.038	21.471	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	310	THR	0	0.028	-0.016	23.403	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	311	SER	0	0.056	0.035	25.865	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	312	SER	0	-0.042	-0.016	27.731	0.016	0.016	0.000	0.000	0.000	0.000
228	A	313	ILE	0	-0.005	0.010	29.808	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	314	GLY	0	-0.015	-0.004	32.367	0.007	0.007	0.000	0.000	0.000	0.000
230	A	315	THR	0	0.027	0.009	34.423	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	316	SER	0	-0.026	-0.016	37.125	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	317	LEU	0	-0.024	-0.012	34.860	0.002	0.002	0.000	0.000	0.000	0.000
233	A	318	SER	0	-0.075	-0.030	38.930	0.005	0.005	0.000	0.000	0.000	0.000
234	A	319	ARG	0	0.047	0.003	42.736	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	320	ALA	0	-0.021	0.002	45.739	0.000	0.000	0.000	0.000	0.000	0.000
236	A	321	ARG	1	0.900	0.959	44.464	0.047	0.047	0.000	0.000	0.000	0.000
237	A	322	ASP	-1	-0.810	-0.889	42.174	-0.064	-0.064	0.000	0.000	0.000	0.000
238	A	323	GLU	-1	-0.835	-0.953	39.042	-0.056	-0.056	0.000	0.000	0.000	0.000
239	A	324	ASN	0	0.071	0.026	33.315	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	325	LEU	0	0.002	0.005	29.583	0.001	0.001	0.000	0.000	0.000	0.000
241	A	326	TRP	0	0.029	0.006	24.603	0.003	0.003	0.000	0.000	0.000	0.000
242	A	327	THR	0	0.059	-0.006	30.942	0.000	0.000	0.000	0.000	0.000	0.000
243	A	328	HIS	0	0.004	0.017	33.794	0.000	0.000	0.000	0.000	0.000	0.000
244	A	329	LEU	0	-0.014	0.000	32.624	0.006	0.006	0.000	0.000	0.000	0.000
245	A	330	MET	0	-0.033	-0.019	25.423	0.001	0.001	0.000	0.000	0.000	0.000
246	A	331	ILE	0	0.039	0.037	28.677	0.001	0.001	0.000	0.000	0.000	0.000
247	A	332	PRO	0	-0.027	-0.009	30.224	0.003	0.003	0.000	0.000	0.000	0.000
248	A	333	LEU	0	-0.020	-0.014	30.470	0.004	0.004	0.000	0.000	0.000	0.000
249	A	334	PHE	0	-0.016	-0.016	25.333	0.000	0.000	0.000	0.000	0.000	0.000
250	A	335	THR	0	-0.050	-0.033	28.441	0.003	0.003	0.000	0.000	0.000	0.000
251	A	336	GLY	0	0.043	0.035	30.623	0.004	0.004	0.000	0.000	0.000	0.000
252	A	337	ILE	0	-0.129	-0.046	33.167	0.005	0.005	0.000	0.000	0.000	0.000
253	A	338	MET	0	-0.027	-0.008	34.833	0.003	0.003	0.000	0.000	0.000	0.000
254	A	339	SER	0	0.058	0.018	34.357	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	340	PRO	0	-0.077	-0.018	32.754	0.002	0.002	0.000	0.000	0.000	0.000
256	A	341	PRO	0	0.026	0.014	35.967	0.003	0.003	0.000	0.000	0.000	0.000
257	A	353	ILE	0	-0.043	-0.027	37.811	0.001	0.001	0.000	0.000	0.000	0.000
258	A	354	LEU	0	0.001	0.013	39.413	0.002	0.002	0.000	0.000	0.000	0.000
259	A	355	PRO	0	0.041	0.013	41.743	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	356	THR	0	0.071	0.018	41.328	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	357	ASN	0	0.011	0.000	41.976	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	358	SER	0	0.028	0.017	43.323	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	359	LEU	0	0.032	0.020	37.408	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	360	ILE	0	0.010	0.007	38.948	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	361	ASN	0	-0.001	0.003	40.192	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	362	GLU	-1	-0.813	-0.900	37.973	-0.059	-0.059	0.000	0.000	0.000	0.000
267	A	363	TYR	0	-0.034	-0.043	33.576	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	364	SER	0	-0.018	-0.002	36.334	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	365	GLN	0	-0.034	-0.022	38.347	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	366	ARG	1	0.872	0.940	34.289	0.064	0.064	0.000	0.000	0.000	0.000
271	A	367	LYS	1	0.865	0.932	33.492	0.075	0.075	0.000	0.000	0.000	0.000
272	A	368	ILE	0	-0.025	-0.004	30.800	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	369	LYS	1	0.896	0.953	29.940	0.149	0.149	0.000	0.000	0.000	0.000
274	A	370	PRO	0	-0.005	0.001	29.251	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	371	TYR	0	-0.025	-0.072	26.844	0.001	0.001	0.000	0.000	0.000	0.000
276	A	372	ILE	0	0.001	0.000	27.750	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	373	ILE	0	-0.030	-0.011	23.910	0.006	0.006	0.000	0.000	0.000	0.000
278	A	374	PHE	0	-0.018	-0.032	27.610	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	375	PRO	0	0.010	0.032	29.469	0.002	0.002	0.000	0.000	0.000	0.000
280	A	376	THR	0	0.034	0.022	31.780	0.011	0.011	0.000	0.000	0.000	0.000
281	A	377	GLU	-1	-0.933	-0.989	35.251	-0.097	-0.097	0.000	0.000	0.000	0.000
282	A	378	GLN	0	0.018	0.002	37.112	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	379	GLU	-1	-0.733	-0.876	31.213	-0.177	-0.177	0.000	0.000	0.000	0.000
284	A	380	PHE	0	0.025	0.023	31.980	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	381	VAL	0	-0.011	0.006	35.118	0.002	0.002	0.000	0.000	0.000	0.000
286	A	382	THR	0	-0.078	-0.066	33.586	0.005	0.005	0.000	0.000	0.000	0.000
287	A	383	SER	0	0.005	0.008	31.653	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	384	PRO	0	-0.025	-0.019	29.653	0.013	0.013	0.000	0.000	0.000	0.000
289	A	385	LEU	0	0.010	0.015	29.929	0.010	0.010	0.000	0.000	0.000	0.000
290	A	386	LYS	1	0.914	0.972	33.472	0.125	0.125	0.000	0.000	0.000	0.000
291	A	387	TRP	0	0.079	0.030	34.184	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	388	SER	0	-0.026	0.003	32.977	0.003	0.003	0.000	0.000	0.000	0.000
293	A	389	SER	0	0.004	-0.004	29.250	0.004	0.004	0.000	0.000	0.000	0.000
294	A	390	SER	0	-0.006	-0.037	31.107	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	391	GLY	0	0.033	0.019	33.638	0.002	0.002	0.000	0.000	0.000	0.000
296	A	392	TRP	0	-0.051	-0.025	28.905	0.002	0.002	0.000	0.000	0.000	0.000
297	A	393	PHE	0	-0.042	-0.025	26.936	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	394	HIS	0	-0.001	0.012	31.758	0.013	0.013	0.000	0.000	0.000	0.000
299	A	395	PHE	0	0.036	0.004	33.628	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	396	GLN	0	0.026	0.013	35.949	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	397	TYR	0	-0.005	-0.028	38.435	0.007	0.007	0.000	0.000	0.000	0.000
302	A	398	LEU	0	0.018	-0.001	41.370	0.003	0.003	0.000	0.000	0.000	0.000
303	A	399	GLN	0	-0.016	-0.001	44.613	0.005	0.005	0.000	0.000	0.000	0.000
304	A	400	LYS	1	0.894	0.951	43.690	0.060	0.060	0.000	0.000	0.000	0.000
305	A	401	LYS	1	0.997	1.008	43.909	0.071	0.071	0.000	0.000	0.000	0.000
306	A	402	SER	0	-0.016	-0.018	44.242	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	403	TYR	0	-0.010	0.001	36.205	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	404	TYR	0	-0.075	-0.068	38.003	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	405	GLU	-1	-0.805	-0.918	40.195	-0.079	-0.079	0.000	0.000	0.000	0.000
310	A	406	MET	0	-0.067	-0.018	40.337	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	407	LEU	0	-0.016	-0.018	35.122	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	408	ARG	1	0.871	0.929	37.310	0.086	0.086	0.000	0.000	0.000	0.000
313	A	409	ASN	0	0.001	-0.005	38.821	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	410	LYS	1	0.867	0.939	41.290	0.066	0.066	0.000	0.000	0.000	0.000
315	A	411	PHE	0	-0.012	-0.015	35.825	0.001	0.001	0.000	0.000	0.000	0.000
316	A	412	LYS	1	0.905	0.980	36.036	0.083	0.083	0.000	0.000	0.000	0.000
317	A	413	VAL	0	0.002	0.001	31.439	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	414	PHE	0	0.006	0.006	31.664	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	415	TYR	0	0.000	-0.001	28.929	0.002	0.002	0.000	0.000	0.000	0.000
320	A	416	LYS	1	0.871	0.922	30.091	0.130	0.130	0.000	0.000	0.000	0.000
321	A	417	GLN	0	0.004	-0.005	25.310	-0.026	-0.026	0.000	0.000	0.000	0.000
322	A	418	ASP	-1	-0.816	-0.929	27.750	-0.180	-0.180	0.000	0.000	0.000	0.000
323	A	419	PRO	0	-0.005	-0.027	29.070	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	420	ALA	0	-0.002	0.007	31.244	0.001	0.001	0.000	0.000	0.000	0.000
325	A	421	MET	0	-0.082	-0.021	24.310	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	422	VAL	0	-0.021	0.010	25.767	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	423	THR	0	0.018	0.007	23.211	0.014	0.014	0.000	0.000	0.000	0.000
328	A	424	ARG	1	1.005	0.984	26.443	0.167	0.167	0.000	0.000	0.000	0.000
329	A	425	ARG	1	0.879	0.923	20.696	0.319	0.319	0.000	0.000	0.000	0.000
330	A	426	ARG	1	0.787	0.877	20.964	0.326	0.326	0.000	0.000	0.000	0.000
331	A	427	GLY	0	0.016	0.024	26.816	0.009	0.009	0.000	0.000	0.000	0.000
332	A	428	THR	0	-0.020	-0.006	27.791	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	429	THR	0	-0.019	0.004	26.944	0.012	0.012	0.000	0.000	0.000	0.000
334	A	430	PRO	0	0.005	0.024	26.500	-0.024	-0.024	0.000	0.000	0.000	0.000
335	A	431	ALA	0	0.012	-0.003	21.974	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	432	HIS	0	-0.007	-0.016	23.236	0.033	0.033	0.000	0.000	0.000	0.000
337	A	433	SER	0	-0.021	-0.009	18.867	0.001	0.001	0.000	0.000	0.000	0.000
338	A	434	LYS	1	0.809	0.923	19.873	0.242	0.242	0.000	0.000	0.000	0.000
339	A	435	PHE	0	-0.018	-0.011	14.745	-0.033	-0.033	0.000	0.000	0.000	0.000
340	A	436	TYR	0	-0.024	-0.019	19.324	0.044	0.044	0.000	0.000	0.000	0.000
341	A	437	MET	0	-0.015	-0.006	17.634	-0.021	-0.021	0.000	0.000	0.000	0.000
342	A	438	HIS	0	0.005	-0.003	20.088	0.033	0.033	0.000	0.000	0.000	0.000
343	A	439	CYS	0	-0.027	0.004	20.612	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	440	ALA	0	0.047	0.027	22.610	0.017	0.017	0.000	0.000	0.000	0.000
345	A	441	THR	0	0.019	0.011	24.542	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	442	ASN	0	0.034	0.021	26.960	0.004	0.004	0.000	0.000	0.000	0.000
347	A	450	SER	0	0.024	0.010	27.345	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	451	GLN	0	0.048	-0.001	22.735	-0.020	-0.020	0.000	0.000	0.000	0.000
349	A	452	VAL	0	0.005	-0.006	22.525	-0.017	-0.017	0.000	0.000	0.000	0.000
350	A	453	PHE	0	0.001	-0.024	20.115	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	454	LYS	1	0.916	0.984	17.982	0.276	0.276	0.000	0.000	0.000	0.000
352	A	455	GLU	-1	-0.915	-0.951	16.516	-0.303	-0.303	0.000	0.000	0.000	0.000
353	A	456	LEU	0	-0.064	-0.036	15.590	0.035	0.035	0.000	0.000	0.000	0.000
354	A	457	GLU	-1	-0.831	-0.882	17.068	-0.161	-0.161	0.000	0.000	0.000	0.000
355	A	458	TRP	0	0.000	-0.017	16.388	0.002	0.002	0.000	0.000	0.000	0.000
356	A	459	CYS	0	-0.042	-0.012	14.438	0.000	0.000	0.000	0.000	0.000	0.000
357	A	460	LEU	0	-0.008	0.008	14.990	-0.020	-0.020	0.000	0.000	0.000	0.000
358	A	461	TYR	0	-0.023	-0.008	13.680	0.004	0.004	0.000	0.000	0.000	0.000
359	A	462	THR	0	0.023	-0.010	16.218	0.022	0.022	0.000	0.000	0.000	0.000
360	A	463	SER	0	0.069	0.026	18.637	-0.012	-0.012	0.000	0.000	0.000	0.000
361	A	464	ALA	0	-0.004	0.000	21.342	0.015	0.015	0.000	0.000	0.000	0.000
362	A	465	ASN	0	0.093	0.041	23.967	-0.024	-0.024	0.000	0.000	0.000	0.000
363	A	466	LEU	0	0.017	0.022	26.571	0.010	0.010	0.000	0.000	0.000	0.000
364	A	467	SER	0	-0.003	-0.012	28.616	0.012	0.012	0.000	0.000	0.000	0.000
365	A	468	GLN	0	0.092	0.028	30.384	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	469	THR	0	-0.010	0.003	32.271	0.002	0.002	0.000	0.000	0.000	0.000
367	A	470	ALA	0	0.046	0.038	26.908	0.005	0.005	0.000	0.000	0.000	0.000
368	A	471	TRP	0	0.001	-0.002	22.431	0.008	0.008	0.000	0.000	0.000	0.000
369	A	472	GLY	0	0.029	0.017	28.483	0.007	0.007	0.000	0.000	0.000	0.000
370	A	473	THR	0	-0.067	-0.063	31.739	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	474	VAL	0	0.054	0.026	32.675	0.002	0.002	0.000	0.000	0.000	0.000
372	A	475	SER	0	0.004	0.016	34.356	0.004	0.004	0.000	0.000	0.000	0.000
373	A	476	ARG	1	0.879	0.936	35.949	0.041	0.041	0.000	0.000	0.000	0.000
374	A	477	LYS	1	0.933	0.989	31.922	0.010	0.010	0.000	0.000	0.000	0.000
375	A	478	PRO	0	-0.016	0.003	28.074	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	479	ARG	1	0.906	0.945	30.888	0.052	0.052	0.000	0.000	0.000	0.000
377	A	480	ASN	0	0.014	0.008	28.077	0.012	0.012	0.000	0.000	0.000	0.000
378	A	481	TYR	0	-0.020	0.008	25.174	0.005	0.005	0.000	0.000	0.000	0.000
379	A	482	GLU	-1	-0.818	-0.925	23.041	-0.144	-0.144	0.000	0.000	0.000	0.000
380	A	483	ALA	0	0.030	0.002	18.152	0.021	0.021	0.000	0.000	0.000	0.000
381	A	484	GLY	0	0.023	0.014	16.393	-0.029	-0.029	0.000	0.000	0.000	0.000
382	A	485	VAL	0	-0.027	0.001	10.261	0.049	0.049	0.000	0.000	0.000	0.000
383	A	486	LEU	0	-0.052	-0.028	13.707	-0.040	-0.040	0.000	0.000	0.000	0.000
384	A	487	TYR	0	0.057	0.032	6.729	0.127	0.127	0.000	0.000	0.000	0.000
385	A	488	HIS	0	0.062	0.007	12.660	0.014	0.014	0.000	0.000	0.000	0.000
386	A	489	SER	0	0.092	0.033	14.166	0.014	0.014	0.000	0.000	0.000	0.000
387	A	490	ARG	1	0.812	0.915	15.410	0.042	0.042	0.000	0.000	0.000	0.000
388	A	491	ARG	1	0.788	0.869	13.184	-0.076	-0.076	0.000	0.000	0.000	0.000
389	A	492	LEU	0	-0.025	0.010	9.002	0.037	0.037	0.000	0.000	0.000	0.000
390	A	493	ALA	0	0.037	0.022	10.143	0.013	0.013	0.000	0.000	0.000	0.000
391	A	494	ASN	0	-0.054	-0.042	9.627	-0.085	-0.085	0.000	0.000	0.000	0.000
392	A	495	THR	0	-0.018	0.002	11.248	-0.076	-0.076	0.000	0.000	0.000	0.000
393	A	496	ARG	1	0.940	0.967	13.945	0.109	0.109	0.000	0.000	0.000	0.000
394	A	497	LYS	1	0.894	0.917	14.920	0.184	0.184	0.000	0.000	0.000	0.000
395	A	498	VAL	0	-0.021	0.008	11.691	-0.041	-0.041	0.000	0.000	0.000	0.000
396	A	499	THR	0	0.050	0.009	11.004	-0.021	-0.021	0.000	0.000	0.000	0.000
397	A	500	CYS	0	-0.070	-0.037	12.181	-0.129	-0.129	0.000	0.000	0.000	0.000
398	A	501	ARG	1	0.852	0.905	10.800	1.065	1.065	0.000	0.000	0.000	0.000
399	A	502	THR	0	-0.018	-0.003	15.892	-0.028	-0.028	0.000	0.000	0.000	0.000
400	A	503	PHE	0	0.070	0.009	12.995	0.001	0.001	0.000	0.000	0.000	0.000
401	A	504	THR	0	-0.102	-0.066	17.739	0.028	0.028	0.000	0.000	0.000	0.000
402	A	505	ARG	1	0.885	0.947	19.820	0.346	0.346	0.000	0.000	0.000	0.000
403	A	506	ASP	-1	-0.805	-0.863	14.967	-0.691	-0.691	0.000	0.000	0.000	0.000
404	A	514	PRO	0	0.014	-0.016	8.359	-0.016	-0.016	0.000	0.000	0.000	0.000
405	A	515	THR	0	-0.056	-0.018	9.744	0.117	0.117	0.000	0.000	0.000	0.000
406	A	516	HIS	0	0.029	0.047	7.389	-0.364	-0.364	0.000	0.000	0.000	0.000
407	A	517	VAL	0	0.004	-0.015	8.456	-0.220	-0.220	0.000	0.000	0.000	0.000
408	A	518	ALA	0	-0.001	0.016	11.221	0.049	0.049	0.000	0.000	0.000	0.000
409	A	519	VAL	0	-0.003	0.000	13.429	0.009	0.009	0.000	0.000	0.000	0.000
410	A	520	PRO	0	0.004	0.001	16.940	0.004	0.004	0.000	0.000	0.000	0.000
411	A	521	PHE	0	0.027	0.017	19.737	0.026	0.026	0.000	0.000	0.000	0.000
412	A	522	THR	0	0.037	0.031	21.231	-0.030	-0.030	0.000	0.000	0.000	0.000
413	A	523	LEU	0	-0.039	0.004	18.658	0.004	0.004	0.000	0.000	0.000	0.000
414	A	524	PRO	0	-0.030	-0.040	22.969	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	525	VAL	0	0.048	0.034	24.653	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	526	ILE	0	-0.014	-0.010	27.190	0.007	0.007	0.000	0.000	0.000	0.000
417	A	527	PRO	0	-0.041	-0.005	30.984	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	528	TYR	0	0.007	-0.039	32.647	0.004	0.004	0.000	0.000	0.000	0.000
419	A	529	ASP	-1	-0.837	-0.914	35.849	-0.095	-0.095	0.000	0.000	0.000	0.000
420	A	530	LEU	0	-0.073	-0.073	39.132	0.003	0.003	0.000	0.000	0.000	0.000
421	A	531	ALA	0	-0.042	-0.017	41.478	0.004	0.004	0.000	0.000	0.000	0.000
422	A	532	GLU	-1	-0.951	-0.974	42.225	-0.084	-0.084	0.000	0.000	0.000	0.000
423	A	533	ASP	-1	-0.813	-0.847	37.324	-0.122	-0.122	0.000	0.000	0.000	0.000
424	A	534	GLU	-1	-0.746	-0.859	39.063	-0.086	-0.086	0.000	0.000	0.000	0.000
425	A	535	CYS	0	-0.101	-0.029	34.706	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	536	PHE	0	0.036	0.020	35.031	0.006	0.006	0.000	0.000	0.000	0.000
427	A	537	CYS	0	-0.059	-0.023	36.536	0.000	0.000	0.000	0.000	0.000	0.000
428	A	538	LEU	0	0.019	0.021	36.776	0.007	0.007	0.000	0.000	0.000	0.000

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