FMO DATABASE

FMODB ID: N96JQ

Calculation Name: 3CDI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CDI

Chain ID: A

ChEMBL ID:

UniProt ID: P05055

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	521
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9949576.995977
FMO2-HF: Nuclear repulsion	9750389.341921
FMO2-HF: Total energy	-199187.654056
FMO2-MP2: Total energy	-199765.751413

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:25:LEU)

Summations of interaction energy for fragment #1(A:25:LEU)

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.
-10.337	-6.204	7.591	-3.1	-8.622	-0.018

Interaction energy analysis for fragmet #1(A:25:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.008

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	27	PRO	0	0.000	0.009	3.664	-0.626	1.636	-0.017	-1.017	-1.228	0.002
4	A	28	ILE	0	0.010	0.016	5.758	-0.028	-0.028	0.000	0.000	0.000	0.000
5	A	29	VAL	0	-0.019	-0.022	9.253	0.110	0.110	0.000	0.000	0.000	0.000
6	A	30	ARG	1	0.927	0.962	12.041	0.412	0.412	0.000	0.000	0.000	0.000
7	A	31	LYS	1	0.922	0.958	15.669	0.539	0.539	0.000	0.000	0.000	0.000
8	A	32	PHE	0	0.012	0.004	18.372	0.008	0.008	0.000	0.000	0.000	0.000
9	A	33	GLN	0	0.014	0.009	22.182	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	34	TYR	0	-0.065	-0.067	24.978	0.008	0.008	0.000	0.000	0.000	0.000
11	A	35	GLY	0	0.072	0.035	26.853	0.009	0.009	0.000	0.000	0.000	0.000
12	A	36	GLN	0	-0.036	-0.010	29.792	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	37	HIS	1	0.840	0.897	25.457	0.151	0.151	0.000	0.000	0.000	0.000
14	A	38	THR	0	-0.027	-0.014	20.767	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	39	VAL	0	-0.001	0.000	19.590	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	40	THR	0	-0.040	-0.038	14.723	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	41	LEU	0	0.009	0.011	14.580	0.040	0.040	0.000	0.000	0.000	0.000
18	A	42	GLU	-1	-0.906	-0.959	7.279	-1.243	-1.243	0.000	0.000	0.000	0.000
19	A	43	THR	0	0.029	0.001	8.553	0.173	0.173	0.000	0.000	0.000	0.000
20	A	44	GLY	0	0.049	0.029	5.693	-0.348	-0.348	0.000	0.000	0.000	0.000
21	A	45	MET	0	-0.040	-0.011	2.300	-1.397	-0.717	3.935	-1.347	-3.267	-0.002
22	A	46	MET	0	0.018	-0.009	2.611	-0.836	0.048	0.863	-0.172	-1.575	-0.019
23	A	47	ALA	0	0.003	-0.014	5.366	0.115	0.140	-0.001	0.000	-0.024	0.000
24	A	48	ARG	1	0.950	0.982	2.569	-5.490	-5.208	2.811	-0.564	-2.528	0.001
25	A	49	GLN	0	-0.020	-0.003	6.915	-0.125	-0.125	0.000	0.000	0.000	0.000
26	A	50	ALA	0	0.005	0.030	10.295	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	51	THR	0	0.012	0.003	11.973	0.019	0.019	0.000	0.000	0.000	0.000
28	A	52	ALA	0	0.023	0.019	11.997	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	53	ALA	0	-0.016	0.005	8.936	0.030	0.030	0.000	0.000	0.000	0.000
30	A	54	VAL	0	0.007	0.017	10.190	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	55	MET	0	-0.002	0.017	10.200	0.102	0.102	0.000	0.000	0.000	0.000
32	A	56	VAL	0	0.006	0.017	11.973	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	57	SER	0	-0.052	-0.044	15.621	0.017	0.017	0.000	0.000	0.000	0.000
34	A	58	MET	0	0.021	0.002	17.893	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	59	ASP	-1	-0.765	-0.862	21.504	-0.197	-0.197	0.000	0.000	0.000	0.000
36	A	60	ASP	-1	-0.859	-0.927	19.477	-0.263	-0.263	0.000	0.000	0.000	0.000
37	A	61	THR	0	-0.050	-0.005	19.847	0.007	0.007	0.000	0.000	0.000	0.000
38	A	62	ALA	0	-0.014	0.005	15.655	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	63	VAL	0	-0.001	-0.011	16.853	0.034	0.034	0.000	0.000	0.000	0.000
40	A	64	PHE	0	0.032	0.016	9.244	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	65	VAL	0	-0.034	-0.015	13.647	0.047	0.047	0.000	0.000	0.000	0.000
42	A	66	THR	0	-0.061	-0.036	12.601	0.007	0.007	0.000	0.000	0.000	0.000
43	A	67	VAL	0	0.050	0.020	14.270	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	68	VAL	0	-0.012	-0.015	15.262	0.044	0.044	0.000	0.000	0.000	0.000
45	A	69	GLY	0	0.052	0.030	17.502	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	70	GLN	0	-0.063	-0.037	20.093	0.024	0.024	0.000	0.000	0.000	0.000
47	A	71	LYS	1	0.911	0.954	20.150	-0.191	-0.191	0.000	0.000	0.000	0.000
48	A	72	LYS	1	0.924	0.957	23.066	-0.128	-0.128	0.000	0.000	0.000	0.000
49	A	73	ALA	0	0.064	0.054	26.848	0.008	0.008	0.000	0.000	0.000	0.000
50	A	74	LYS	1	0.815	0.894	28.746	-0.102	-0.102	0.000	0.000	0.000	0.000
51	A	75	PRO	0	-0.008	-0.009	31.657	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	76	GLY	0	0.127	0.077	35.001	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	77	GLN	0	-0.074	-0.046	31.825	0.008	0.008	0.000	0.000	0.000	0.000
54	A	78	ASP	-1	-0.838	-0.920	35.211	0.056	0.056	0.000	0.000	0.000	0.000
55	A	79	PHE	0	-0.016	-0.009	31.998	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	80	PHE	0	0.047	0.025	26.501	0.006	0.006	0.000	0.000	0.000	0.000
57	A	81	PRO	0	-0.029	0.003	28.258	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	82	LEU	0	-0.015	0.015	24.505	0.009	0.009	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.045	-0.028	23.935	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	84	VAL	0	0.056	0.025	22.906	0.003	0.003	0.000	0.000	0.000	0.000
61	A	85	ASN	0	-0.064	-0.035	21.680	0.010	0.010	0.000	0.000	0.000	0.000
62	A	86	TYR	0	0.017	-0.007	21.227	0.000	0.000	0.000	0.000	0.000	0.000
63	A	87	GLN	0	-0.025	-0.004	20.273	0.010	0.010	0.000	0.000	0.000	0.000
64	A	88	GLU	-1	-0.791	-0.886	21.288	-0.077	-0.077	0.000	0.000	0.000	0.000
65	A	89	ARG	1	0.840	0.908	18.350	0.002	0.002	0.000	0.000	0.000	0.000
66	A	90	THR	0	0.009	-0.011	21.712	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	91	TYR	0	0.033	0.012	15.551	0.008	0.008	0.000	0.000	0.000	0.000
68	A	92	ALA	0	0.003	0.035	19.373	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	93	ALA	0	0.010	0.007	20.319	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	94	GLY	0	0.036	0.016	22.571	0.006	0.006	0.000	0.000	0.000	0.000
71	A	95	ARG	1	0.867	0.936	23.917	0.067	0.067	0.000	0.000	0.000	0.000
72	A	96	ILE	0	0.036	0.016	24.931	0.003	0.003	0.000	0.000	0.000	0.000
73	A	97	PRO	0	-0.032	-0.005	25.339	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	98	GLY	0	0.021	0.010	28.404	0.003	0.003	0.000	0.000	0.000	0.000
75	A	106	ARG	1	0.885	0.962	24.378	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	107	PRO	0	-0.005	-0.028	26.935	0.005	0.005	0.000	0.000	0.000	0.000
77	A	108	SER	0	-0.045	-0.062	28.629	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	109	GLU	-1	-0.770	-0.883	30.779	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	110	GLY	0	0.051	0.031	31.071	0.000	0.000	0.000	0.000	0.000	0.000
80	A	111	GLU	-1	-0.746	-0.836	25.519	0.000	0.000	0.000	0.000	0.000	0.000
81	A	112	THR	0	-0.061	-0.045	27.467	0.002	0.002	0.000	0.000	0.000	0.000
82	A	113	LEU	0	-0.011	0.003	29.808	0.001	0.001	0.000	0.000	0.000	0.000
83	A	114	ILE	0	0.043	0.023	25.280	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	115	ALA	0	-0.027	-0.012	25.601	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	116	ARG	1	0.819	0.883	26.601	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	117	LEU	0	0.003	-0.002	28.482	0.001	0.001	0.000	0.000	0.000	0.000
87	A	118	ILE	0	0.011	-0.005	22.450	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	119	ASP	-1	-0.765	-0.836	26.004	0.013	0.013	0.000	0.000	0.000	0.000
89	A	120	ARG	1	0.788	0.876	27.526	0.026	0.026	0.000	0.000	0.000	0.000
90	A	121	PRO	0	0.005	0.016	27.366	0.002	0.002	0.000	0.000	0.000	0.000
91	A	122	ILE	0	0.002	-0.005	23.597	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	123	ARG	1	0.817	0.862	26.976	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	124	PRO	0	0.034	0.017	29.282	0.006	0.006	0.000	0.000	0.000	0.000
94	A	125	LEU	0	0.029	0.023	27.472	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	126	PHE	0	-0.057	-0.022	23.530	0.000	0.000	0.000	0.000	0.000	0.000
96	A	127	PRO	0	-0.042	-0.002	28.330	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	128	GLU	-1	-0.803	-0.905	31.321	0.031	0.031	0.000	0.000	0.000	0.000
98	A	129	GLY	0	0.040	0.024	33.794	0.001	0.001	0.000	0.000	0.000	0.000
99	A	130	PHE	0	-0.086	-0.055	24.375	0.013	0.013	0.000	0.000	0.000	0.000
100	A	131	VAL	0	0.041	0.014	30.364	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	132	ASN	0	-0.092	-0.058	25.035	0.001	0.001	0.000	0.000	0.000	0.000
102	A	133	GLU	-1	-0.813	-0.873	24.768	0.113	0.113	0.000	0.000	0.000	0.000
103	A	134	VAL	0	-0.014	-0.018	21.187	0.017	0.017	0.000	0.000	0.000	0.000
104	A	135	GLN	0	-0.034	-0.017	20.138	0.004	0.004	0.000	0.000	0.000	0.000
105	A	136	VAL	0	0.009	0.005	18.885	0.008	0.008	0.000	0.000	0.000	0.000
106	A	137	ILE	0	-0.040	-0.020	16.907	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	138	ALA	0	0.020	0.013	16.864	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	139	THR	0	-0.015	-0.013	15.433	0.023	0.023	0.000	0.000	0.000	0.000
109	A	140	VAL	0	0.020	0.021	16.867	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	141	VAL	0	-0.088	-0.064	13.624	0.024	0.024	0.000	0.000	0.000	0.000
111	A	142	SER	0	-0.026	-0.037	16.605	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	143	VAL	0	-0.006	-0.002	18.694	0.002	0.002	0.000	0.000	0.000	0.000
113	A	144	ASN	0	0.068	0.042	22.402	0.020	0.020	0.000	0.000	0.000	0.000
114	A	145	PRO	0	-0.032	-0.041	24.602	0.007	0.007	0.000	0.000	0.000	0.000
115	A	146	GLN	0	0.008	-0.010	27.927	0.014	0.014	0.000	0.000	0.000	0.000
116	A	147	VAL	0	-0.003	0.002	24.915	0.004	0.004	0.000	0.000	0.000	0.000
117	A	148	ASN	0	0.024	0.020	25.567	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	149	PRO	0	0.059	0.013	22.118	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	150	ASP	-1	-0.783	-0.840	23.076	-0.084	-0.084	0.000	0.000	0.000	0.000
120	A	151	ILE	0	0.062	0.004	24.418	0.002	0.002	0.000	0.000	0.000	0.000
121	A	152	VAL	0	-0.026	0.001	19.354	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	153	ALA	0	0.011	-0.006	19.719	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	154	MET	0	-0.039	-0.004	20.426	0.006	0.006	0.000	0.000	0.000	0.000
124	A	155	ILE	0	0.027	0.022	19.370	0.003	0.003	0.000	0.000	0.000	0.000
125	A	156	GLY	0	0.022	-0.003	17.014	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	157	ALA	0	0.001	-0.009	17.160	0.010	0.010	0.000	0.000	0.000	0.000
127	A	158	SER	0	-0.015	-0.006	19.485	0.015	0.015	0.000	0.000	0.000	0.000
128	A	159	ALA	0	0.017	0.018	16.268	0.007	0.007	0.000	0.000	0.000	0.000
129	A	160	ALA	0	0.014	-0.005	14.955	0.005	0.005	0.000	0.000	0.000	0.000
130	A	161	LEU	0	0.007	0.005	15.890	0.031	0.031	0.000	0.000	0.000	0.000
131	A	162	SER	0	0.027	0.025	18.969	0.019	0.019	0.000	0.000	0.000	0.000
132	A	163	LEU	0	0.008	0.006	12.735	0.005	0.005	0.000	0.000	0.000	0.000
133	A	164	SER	0	-0.056	-0.042	15.227	0.032	0.032	0.000	0.000	0.000	0.000
134	A	165	GLY	0	0.001	-0.003	16.327	0.037	0.037	0.000	0.000	0.000	0.000
135	A	166	ILE	0	-0.027	-0.015	19.048	0.007	0.007	0.000	0.000	0.000	0.000
136	A	167	PRO	0	-0.012	-0.005	21.522	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	168	PHE	0	0.023	0.011	22.545	0.000	0.000	0.000	0.000	0.000	0.000
138	A	169	ASN	0	-0.058	-0.027	24.725	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	170	GLY	0	0.010	0.025	24.858	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	171	PRO	0	-0.052	-0.041	21.872	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	172	ILE	0	0.001	0.004	23.977	0.007	0.007	0.000	0.000	0.000	0.000
142	A	173	GLY	0	0.016	0.022	24.470	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	174	ALA	0	-0.020	-0.024	25.557	0.012	0.012	0.000	0.000	0.000	0.000
144	A	175	ALA	0	-0.005	0.025	27.311	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	176	ARG	1	0.771	0.848	29.381	0.087	0.087	0.000	0.000	0.000	0.000
146	A	177	VAL	0	-0.040	-0.018	31.926	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	178	GLY	0	0.015	0.012	35.387	0.005	0.005	0.000	0.000	0.000	0.000
148	A	179	TYR	0	-0.053	-0.037	38.060	0.000	0.000	0.000	0.000	0.000	0.000
149	A	180	ILE	0	0.066	0.040	38.853	0.003	0.003	0.000	0.000	0.000	0.000
150	A	181	ASN	0	-0.028	-0.018	43.047	0.001	0.001	0.000	0.000	0.000	0.000
151	A	182	ASP	-1	-0.822	-0.900	46.187	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	183	GLN	0	-0.027	-0.001	43.008	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	184	TYR	0	-0.033	-0.035	38.972	0.000	0.000	0.000	0.000	0.000	0.000
154	A	185	VAL	0	-0.003	0.008	35.402	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	186	LEU	0	0.007	0.005	29.916	0.004	0.004	0.000	0.000	0.000	0.000
156	A	187	ASN	0	-0.015	-0.015	28.359	0.002	0.002	0.000	0.000	0.000	0.000
157	A	188	PRO	0	0.010	0.020	30.839	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	189	THR	0	-0.009	-0.020	31.097	0.001	0.001	0.000	0.000	0.000	0.000
159	A	190	GLN	0	-0.031	-0.016	31.251	0.014	0.014	0.000	0.000	0.000	0.000
160	A	191	ASP	-1	-0.847	-0.907	33.539	-0.089	-0.089	0.000	0.000	0.000	0.000
161	A	192	GLU	-1	-0.785	-0.871	34.636	-0.104	-0.104	0.000	0.000	0.000	0.000
162	A	193	LEU	0	-0.034	-0.038	33.693	0.005	0.005	0.000	0.000	0.000	0.000
163	A	194	LYS	1	0.753	0.875	36.125	0.076	0.076	0.000	0.000	0.000	0.000
164	A	195	GLU	-1	-0.902	-0.938	40.427	-0.057	-0.057	0.000	0.000	0.000	0.000
165	A	196	SER	0	-0.067	-0.025	39.484	0.000	0.000	0.000	0.000	0.000	0.000
166	A	197	LYS	1	0.812	0.890	41.584	0.054	0.054	0.000	0.000	0.000	0.000
167	A	198	LEU	0	-0.046	-0.035	39.387	0.004	0.004	0.000	0.000	0.000	0.000
168	A	199	ASP	-1	-0.793	-0.865	35.000	-0.064	-0.064	0.000	0.000	0.000	0.000
169	A	200	LEU	0	0.038	0.009	35.720	0.006	0.006	0.000	0.000	0.000	0.000
170	A	201	VAL	0	-0.037	-0.019	30.039	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	202	VAL	0	0.021	0.010	32.119	0.007	0.007	0.000	0.000	0.000	0.000
172	A	203	ALA	0	0.005	0.003	28.661	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	204	GLY	0	0.059	0.037	29.656	0.009	0.009	0.000	0.000	0.000	0.000
174	A	205	THR	0	0.083	0.049	29.015	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	206	GLU	-1	-0.948	-0.980	29.247	-0.100	-0.100	0.000	0.000	0.000	0.000
176	A	207	ALA	0	-0.030	-0.003	31.057	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	208	ALA	0	0.014	0.007	33.693	0.004	0.004	0.000	0.000	0.000	0.000
178	A	209	VAL	0	-0.042	-0.011	33.443	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	210	LEU	0	0.031	0.006	30.200	0.004	0.004	0.000	0.000	0.000	0.000
180	A	211	MET	0	-0.079	-0.024	30.469	0.007	0.007	0.000	0.000	0.000	0.000
181	A	212	VAL	0	0.022	0.001	34.046	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	213	GLU	-1	-0.801	-0.892	33.746	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	214	SER	0	-0.055	-0.036	36.001	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	215	GLU	-1	-0.854	-0.928	38.546	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	216	ALA	0	0.010	-0.002	41.052	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	217	GLN	0	-0.018	-0.014	43.794	0.004	0.004	0.000	0.000	0.000	0.000
187	A	218	LEU	0	-0.039	-0.022	46.901	0.000	0.000	0.000	0.000	0.000	0.000
188	A	219	LEU	0	0.000	0.021	44.445	0.000	0.000	0.000	0.000	0.000	0.000
189	A	220	SER	0	0.027	-0.011	48.402	0.002	0.002	0.000	0.000	0.000	0.000
190	A	221	GLU	-1	-0.704	-0.865	47.352	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	222	ASP	-1	-0.828	-0.891	46.471	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	223	GLN	0	0.000	0.025	45.838	0.000	0.000	0.000	0.000	0.000	0.000
193	A	224	MET	0	0.028	0.029	41.790	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	225	LEU	0	-0.006	0.001	41.737	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	226	GLY	0	0.028	0.010	41.671	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	227	ALA	0	-0.006	-0.002	39.249	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	228	VAL	0	-0.005	-0.007	37.215	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	229	VAL	0	-0.001	0.002	36.803	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	230	PHE	0	0.048	0.026	36.031	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	231	GLY	0	0.039	-0.004	33.944	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	232	HIS	0	-0.069	-0.033	32.318	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	233	GLU	-1	-0.895	-0.954	32.751	-0.085	-0.085	0.000	0.000	0.000	0.000
203	A	234	GLN	0	-0.032	-0.023	31.852	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	235	GLN	0	-0.078	-0.051	28.073	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	236	GLN	0	0.040	0.019	27.448	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	237	VAL	0	0.005	0.011	25.559	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	238	VAL	0	-0.018	-0.010	22.250	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	239	ILE	0	0.010	0.025	22.744	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	240	GLN	0	0.026	0.008	23.656	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	241	ASN	0	-0.006	-0.009	20.316	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	242	ILE	0	-0.017	0.002	18.528	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	243	ASN	0	0.084	0.026	19.090	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	244	GLU	-1	-0.921	-0.924	20.032	-0.216	-0.216	0.000	0.000	0.000	0.000
214	A	245	LEU	0	0.024	0.011	12.602	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	246	VAL	0	-0.029	-0.031	15.303	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	247	LYS	1	0.789	0.868	17.480	0.213	0.213	0.000	0.000	0.000	0.000
217	A	248	GLU	-1	-0.986	-0.976	13.768	-0.593	-0.593	0.000	0.000	0.000	0.000
218	A	249	ALA	0	-0.039	-0.034	10.821	-0.061	-0.061	0.000	0.000	0.000	0.000
219	A	250	GLY	0	-0.019	0.002	12.346	0.057	0.057	0.000	0.000	0.000	0.000
220	A	251	LYS	1	0.833	0.923	10.956	-0.280	-0.280	0.000	0.000	0.000	0.000
221	A	252	PRO	0	0.004	0.003	15.276	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	253	ARG	1	0.840	0.902	18.209	0.046	0.046	0.000	0.000	0.000	0.000
223	A	254	TRP	0	-0.047	-0.032	18.731	0.021	0.021	0.000	0.000	0.000	0.000
224	A	255	ASP	-1	-0.878	-0.922	22.985	0.056	0.056	0.000	0.000	0.000	0.000
225	A	256	TRP	0	-0.068	-0.049	26.214	0.010	0.010	0.000	0.000	0.000	0.000
226	A	257	GLN	0	-0.028	-0.032	27.425	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	258	PRO	0	-0.011	-0.028	31.055	0.005	0.005	0.000	0.000	0.000	0.000
228	A	259	GLU	-1	-0.892	-0.920	33.470	0.068	0.068	0.000	0.000	0.000	0.000
229	A	260	PRO	0	-0.081	-0.037	35.619	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	261	VAL	0	0.072	0.046	39.330	0.002	0.002	0.000	0.000	0.000	0.000
231	A	262	ASN	0	-0.025	-0.019	41.906	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	263	GLU	-1	-0.948	-0.988	45.253	0.021	0.021	0.000	0.000	0.000	0.000
233	A	264	ALA	0	-0.030	-0.017	47.142	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	265	LEU	0	-0.002	0.010	49.254	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	266	ASN	0	0.074	0.016	46.844	0.000	0.000	0.000	0.000	0.000	0.000
236	A	267	ALA	0	-0.035	-0.003	50.230	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	268	ARG	1	0.777	0.858	52.627	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	269	VAL	0	0.031	0.020	51.951	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	270	ALA	0	0.020	0.012	53.269	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	271	ALA	0	-0.040	-0.021	55.207	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	272	LEU	0	-0.017	0.007	58.336	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	273	ALA	0	0.016	0.019	56.355	0.000	0.000	0.000	0.000	0.000	0.000
243	A	274	GLU	-1	-0.854	-0.936	53.969	0.009	0.009	0.000	0.000	0.000	0.000
244	A	275	ALA	0	-0.007	-0.015	57.298	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	276	ARG	1	0.796	0.868	60.813	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	277	LEU	0	0.050	0.018	55.612	0.000	0.000	0.000	0.000	0.000	0.000
247	A	278	SER	0	0.012	0.000	59.113	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	279	ASP	-1	-0.876	-0.926	59.926	0.004	0.004	0.000	0.000	0.000	0.000
249	A	280	ALA	0	-0.020	-0.002	61.288	0.000	0.000	0.000	0.000	0.000	0.000
250	A	281	TYR	0	-0.078	-0.086	55.683	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	282	ARG	1	0.731	0.848	60.806	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	283	ILE	0	-0.028	0.016	63.986	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	284	THR	0	0.024	-0.001	64.532	0.000	0.000	0.000	0.000	0.000	0.000
254	A	285	ASP	-1	-0.885	-0.947	64.510	0.005	0.005	0.000	0.000	0.000	0.000
255	A	286	LYS	1	0.937	0.976	59.025	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	287	GLN	0	-0.019	-0.013	62.235	0.001	0.001	0.000	0.000	0.000	0.000
257	A	288	GLU	-1	-0.920	-0.953	64.304	0.008	0.008	0.000	0.000	0.000	0.000
258	A	289	ARG	1	0.807	0.902	59.274	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	290	TYR	0	0.029	0.003	57.055	0.000	0.000	0.000	0.000	0.000	0.000
260	A	291	ALA	0	0.025	0.023	61.068	0.001	0.001	0.000	0.000	0.000	0.000
261	A	292	GLN	0	-0.017	-0.015	63.596	0.000	0.000	0.000	0.000	0.000	0.000
262	A	293	VAL	0	0.003	0.002	57.544	0.001	0.001	0.000	0.000	0.000	0.000
263	A	294	ASP	-1	-0.809	-0.913	57.716	0.018	0.018	0.000	0.000	0.000	0.000
264	A	295	VAL	0	-0.051	-0.005	59.909	0.001	0.001	0.000	0.000	0.000	0.000
265	A	296	ILE	0	-0.020	-0.001	59.224	0.001	0.001	0.000	0.000	0.000	0.000
266	A	297	LYS	1	0.813	0.918	54.629	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	298	SER	0	-0.011	-0.019	58.085	0.002	0.002	0.000	0.000	0.000	0.000
268	A	299	GLU	-1	-0.845	-0.911	60.170	0.016	0.016	0.000	0.000	0.000	0.000
269	A	300	THR	0	-0.034	-0.018	56.683	0.000	0.000	0.000	0.000	0.000	0.000
270	A	301	ILE	0	0.030	0.016	54.487	0.001	0.001	0.000	0.000	0.000	0.000
271	A	302	ALA	0	-0.017	-0.016	57.561	0.001	0.001	0.000	0.000	0.000	0.000
272	A	303	THR	0	-0.069	-0.040	60.910	0.000	0.000	0.000	0.000	0.000	0.000
273	A	304	LEU	0	0.020	0.002	54.847	0.000	0.000	0.000	0.000	0.000	0.000
274	A	305	LEU	0	-0.061	-0.021	55.395	0.001	0.001	0.000	0.000	0.000	0.000
275	A	306	ALA	0	-0.041	-0.019	58.687	0.000	0.000	0.000	0.000	0.000	0.000
276	A	307	GLU	-1	-0.957	-0.968	58.849	0.023	0.023	0.000	0.000	0.000	0.000
277	A	308	ASP	-1	-0.844	-0.905	54.910	0.034	0.034	0.000	0.000	0.000	0.000
278	A	309	GLU	-1	-0.922	-0.961	56.187	0.035	0.035	0.000	0.000	0.000	0.000
279	A	310	THR	0	-0.112	-0.072	52.128	0.002	0.002	0.000	0.000	0.000	0.000
280	A	311	LEU	0	-0.023	-0.007	51.048	0.002	0.002	0.000	0.000	0.000	0.000
281	A	312	ASP	-1	-0.824	-0.916	47.212	0.043	0.043	0.000	0.000	0.000	0.000
282	A	313	GLU	-1	-0.906	-0.958	50.314	0.030	0.030	0.000	0.000	0.000	0.000
283	A	314	ASN	0	-0.068	-0.018	45.271	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	315	GLU	-1	-0.820	-0.902	45.687	0.038	0.038	0.000	0.000	0.000	0.000
285	A	316	LEU	0	-0.026	-0.019	47.560	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	317	GLY	0	0.011	-0.003	50.927	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	318	GLU	-1	-0.980	-0.984	43.269	0.035	0.035	0.000	0.000	0.000	0.000
288	A	319	ILE	0	-0.004	-0.006	47.646	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	320	LEU	0	-0.027	-0.017	49.033	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	321	HIS	0	-0.022	-0.007	47.051	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	322	ALA	0	-0.004	0.007	46.829	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	323	ILE	0	-0.012	-0.008	48.382	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	324	GLU	-1	-0.775	-0.864	51.528	0.013	0.013	0.000	0.000	0.000	0.000
294	A	325	LYS	1	0.823	0.896	48.429	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	326	ASN	0	0.002	0.005	49.785	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	327	VAL	0	0.019	0.026	50.836	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	328	VAL	0	-0.037	-0.020	52.222	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	329	ARG	1	0.808	0.865	44.897	0.001	0.001	0.000	0.000	0.000	0.000
299	A	330	SER	0	0.014	-0.003	51.403	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	331	ARG	1	0.799	0.890	54.031	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	332	VAL	0	0.007	0.010	52.674	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	333	LEU	0	-0.032	-0.017	49.602	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	334	ALA	0	-0.021	0.001	54.014	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	335	GLY	0	-0.042	-0.010	57.200	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	336	GLU	-1	-0.827	-0.895	58.810	0.001	0.001	0.000	0.000	0.000	0.000
306	A	337	PRO	0	-0.023	-0.008	58.592	0.000	0.000	0.000	0.000	0.000	0.000
307	A	338	ARG	1	0.757	0.852	52.705	0.005	0.005	0.000	0.000	0.000	0.000
308	A	339	ILE	0	0.020	0.017	53.247	0.000	0.000	0.000	0.000	0.000	0.000
309	A	340	ASP	-1	-0.801	-0.894	57.296	0.001	0.001	0.000	0.000	0.000	0.000
310	A	341	GLY	0	-0.007	0.005	59.141	0.000	0.000	0.000	0.000	0.000	0.000
311	A	342	ARG	1	0.693	0.822	54.593	0.002	0.002	0.000	0.000	0.000	0.000
312	A	343	GLU	-1	-0.808	-0.930	59.098	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	344	LYS	1	0.844	0.899	54.917	0.013	0.013	0.000	0.000	0.000	0.000
314	A	345	ASP	-1	-0.868	-0.920	54.819	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	346	MET	0	0.012	0.031	56.896	0.000	0.000	0.000	0.000	0.000	0.000
316	A	347	ILE	0	-0.024	-0.004	55.159	0.000	0.000	0.000	0.000	0.000	0.000
317	A	348	ARG	1	0.801	0.887	52.395	0.000	0.000	0.000	0.000	0.000	0.000
318	A	349	GLY	0	0.005	0.001	58.853	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	350	LEU	0	-0.028	-0.022	57.593	0.000	0.000	0.000	0.000	0.000	0.000
320	A	351	ASP	-1	-0.859	-0.909	60.224	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	352	VAL	0	0.021	0.000	59.754	0.000	0.000	0.000	0.000	0.000	0.000
322	A	353	ARG	1	0.814	0.898	61.046	0.001	0.001	0.000	0.000	0.000	0.000
323	A	354	THR	0	0.035	0.004	60.867	0.000	0.000	0.000	0.000	0.000	0.000
324	A	355	GLY	0	0.062	0.052	62.049	0.000	0.000	0.000	0.000	0.000	0.000
325	A	356	VAL	0	-0.070	-0.026	60.536	0.001	0.001	0.000	0.000	0.000	0.000
326	A	357	LEU	0	0.015	0.004	57.623	0.001	0.001	0.000	0.000	0.000	0.000
327	A	358	PRO	0	0.007	-0.013	61.860	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	359	ARG	1	0.873	0.931	61.928	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	360	THR	0	-0.002	0.030	57.319	0.000	0.000	0.000	0.000	0.000	0.000
330	A	361	HIS	0	-0.008	-0.011	56.544	0.000	0.000	0.000	0.000	0.000	0.000
331	A	362	GLY	0	0.084	0.055	57.868	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	363	SER	0	-0.068	-0.049	57.223	0.001	0.001	0.000	0.000	0.000	0.000
333	A	364	ALA	0	-0.002	-0.004	56.967	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	365	LEU	0	-0.025	-0.010	57.101	0.001	0.001	0.000	0.000	0.000	0.000
335	A	366	PHE	0	0.027	0.021	54.243	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	367	THR	0	-0.002	-0.005	55.717	0.001	0.001	0.000	0.000	0.000	0.000
337	A	368	ARG	1	0.886	0.925	50.502	0.004	0.004	0.000	0.000	0.000	0.000
338	A	369	GLY	0	0.020	0.014	55.705	0.000	0.000	0.000	0.000	0.000	0.000
339	A	370	GLU	-1	-0.829	-0.883	55.181	0.006	0.006	0.000	0.000	0.000	0.000
340	A	371	THR	0	-0.079	-0.034	50.766	0.000	0.000	0.000	0.000	0.000	0.000
341	A	372	GLN	0	0.020	0.011	52.856	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	373	ALA	0	-0.024	-0.016	51.281	0.001	0.001	0.000	0.000	0.000	0.000
343	A	374	LEU	0	0.008	0.018	53.007	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	375	VAL	0	-0.068	-0.024	51.343	0.000	0.000	0.000	0.000	0.000	0.000
345	A	376	THR	0	0.011	-0.005	52.795	0.000	0.000	0.000	0.000	0.000	0.000
346	A	377	ALA	0	-0.003	0.002	52.502	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	378	THR	0	-0.048	-0.034	51.996	0.001	0.001	0.000	0.000	0.000	0.000
348	A	379	LEU	0	0.021	0.006	52.785	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	380	GLY	0	0.040	0.017	53.513	0.001	0.001	0.000	0.000	0.000	0.000
350	A	381	THR	0	-0.034	0.001	51.498	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	395	ARG	1	0.881	0.928	43.667	0.022	0.022	0.000	0.000	0.000	0.000
352	A	396	THR	0	0.003	-0.008	39.754	0.004	0.004	0.000	0.000	0.000	0.000
353	A	397	ASP	-1	-0.887	-0.919	40.638	-0.029	-0.029	0.000	0.000	0.000	0.000
354	A	398	THR	0	-0.030	-0.029	42.407	0.003	0.003	0.000	0.000	0.000	0.000
355	A	399	PHE	0	-0.002	0.004	45.200	0.002	0.002	0.000	0.000	0.000	0.000
356	A	400	LEU	0	-0.045	-0.026	43.193	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	401	PHE	0	0.050	0.009	43.653	0.000	0.000	0.000	0.000	0.000	0.000
358	A	402	HIS	0	-0.040	-0.017	43.265	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	403	TYR	0	0.001	-0.015	43.354	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	404	ASN	0	-0.045	-0.035	43.914	0.003	0.003	0.000	0.000	0.000	0.000
361	A	405	PHE	0	0.007	-0.001	43.831	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	406	PRO	0	-0.001	0.013	45.569	0.003	0.003	0.000	0.000	0.000	0.000
363	A	407	PRO	0	0.006	0.009	46.584	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	408	TYR	0	0.066	0.028	48.181	0.000	0.000	0.000	0.000	0.000	0.000
365	A	409	SER	0	-0.089	-0.028	48.966	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	410	VAL	0	0.015	-0.003	47.168	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	411	GLY	0	0.009	0.013	50.585	0.001	0.001	0.000	0.000	0.000	0.000
368	A	412	GLU	-1	-0.945	-0.958	46.670	0.026	0.026	0.000	0.000	0.000	0.000
369	A	413	THR	0	-0.035	-0.033	49.139	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	414	GLY	0	0.020	-0.004	45.619	0.002	0.002	0.000	0.000	0.000	0.000
371	A	415	MET	0	-0.016	-0.007	41.261	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	416	VAL	0	0.061	0.020	44.319	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	417	GLY	0	0.027	0.006	44.338	0.002	0.002	0.000	0.000	0.000	0.000
374	A	418	SER	0	-0.033	-0.011	40.811	0.000	0.000	0.000	0.000	0.000	0.000
375	A	419	PRO	0	-0.019	0.017	38.429	0.002	0.002	0.000	0.000	0.000	0.000
376	A	420	LYS	1	0.907	0.936	31.832	-0.035	-0.035	0.000	0.000	0.000	0.000
377	A	421	ARG	1	0.872	0.947	35.517	-0.023	-0.023	0.000	0.000	0.000	0.000
378	A	422	ARG	1	0.937	0.948	34.345	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	423	GLU	-1	-0.717	-0.854	38.832	0.013	0.013	0.000	0.000	0.000	0.000
380	A	424	ILE	0	-0.015	-0.006	34.468	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	425	GLY	0	-0.029	-0.014	36.870	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	426	HIS	0	0.034	0.025	37.517	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	427	GLY	0	0.057	0.025	41.233	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	428	ARG	1	0.846	0.919	35.187	0.021	0.021	0.000	0.000	0.000	0.000
385	A	429	LEU	0	0.038	0.019	39.530	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	430	ALA	0	0.028	0.007	40.832	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	431	LYS	1	0.831	0.916	41.105	0.021	0.021	0.000	0.000	0.000	0.000
388	A	432	ARG	1	0.769	0.870	35.467	0.039	0.039	0.000	0.000	0.000	0.000
389	A	433	GLY	0	0.017	0.007	42.597	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	434	VAL	0	-0.005	0.002	45.798	0.001	0.001	0.000	0.000	0.000	0.000
391	A	435	LEU	0	-0.014	-0.005	42.015	0.000	0.000	0.000	0.000	0.000	0.000
392	A	436	ALA	0	-0.011	0.007	46.067	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	437	VAL	0	-0.023	-0.007	47.584	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	438	MET	0	-0.007	0.019	47.848	0.002	0.002	0.000	0.000	0.000	0.000
395	A	439	PRO	0	0.006	0.007	50.738	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	440	ASP	-1	-0.787	-0.903	50.965	-0.030	-0.030	0.000	0.000	0.000	0.000
397	A	441	MET	0	-0.018	-0.013	48.980	0.000	0.000	0.000	0.000	0.000	0.000
398	A	442	ASP	-1	-0.844	-0.914	51.109	-0.028	-0.028	0.000	0.000	0.000	0.000
399	A	443	LYS	1	0.819	0.917	54.161	0.025	0.025	0.000	0.000	0.000	0.000
400	A	444	PHE	0	-0.001	-0.022	53.986	0.001	0.001	0.000	0.000	0.000	0.000
401	A	445	PRO	0	0.033	0.042	53.491	0.000	0.000	0.000	0.000	0.000	0.000
402	A	446	TYR	0	-0.021	-0.015	53.255	0.001	0.001	0.000	0.000	0.000	0.000
403	A	447	THR	0	-0.003	-0.007	47.508	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	448	VAL	0	0.008	-0.005	49.163	0.001	0.001	0.000	0.000	0.000	0.000
405	A	449	ARG	1	0.899	0.955	45.664	0.000	0.000	0.000	0.000	0.000	0.000
406	A	450	VAL	0	0.032	0.023	48.371	0.001	0.001	0.000	0.000	0.000	0.000
407	A	451	VAL	0	-0.060	-0.038	47.938	0.000	0.000	0.000	0.000	0.000	0.000
408	A	452	SER	0	0.015	0.010	47.816	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	453	GLU	-1	-0.833	-0.902	48.412	0.008	0.008	0.000	0.000	0.000	0.000
410	A	454	ILE	0	-0.047	-0.018	47.340	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	455	THR	0	-0.018	-0.020	50.303	0.002	0.002	0.000	0.000	0.000	0.000
412	A	456	GLU	-1	-0.887	-0.947	52.700	0.006	0.006	0.000	0.000	0.000	0.000
413	A	457	SER	0	-0.070	-0.072	48.004	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	458	ASN	0	0.102	0.052	49.904	0.002	0.002	0.000	0.000	0.000	0.000
415	A	459	GLY	0	0.088	0.043	49.259	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	460	SER	0	-0.019	-0.007	45.700	0.000	0.000	0.000	0.000	0.000	0.000
417	A	461	SER	0	0.118	0.064	46.978	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	462	SER	0	-0.027	0.000	43.773	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	463	MET	0	0.026	0.037	44.534	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	464	ALA	0	0.032	0.031	48.224	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	465	SER	0	-0.031	-0.037	47.223	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	466	VAL	0	-0.013	0.002	47.148	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	467	CYS	0	-0.044	-0.002	49.690	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	468	GLY	0	0.035	0.008	53.033	0.000	0.000	0.000	0.000	0.000	0.000
425	A	469	ALA	0	-0.001	-0.011	50.329	0.000	0.000	0.000	0.000	0.000	0.000
426	A	470	SER	0	0.011	0.011	52.424	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	471	LEU	0	-0.014	-0.001	54.555	0.000	0.000	0.000	0.000	0.000	0.000
428	A	472	ALA	0	0.017	0.009	54.713	0.000	0.000	0.000	0.000	0.000	0.000
429	A	473	LEU	0	-0.023	-0.025	51.263	0.000	0.000	0.000	0.000	0.000	0.000
430	A	474	MET	0	-0.015	-0.002	55.812	0.000	0.000	0.000	0.000	0.000	0.000
431	A	475	ASP	-1	-0.830	-0.905	59.183	-0.005	-0.005	0.000	0.000	0.000	0.000
432	A	476	ALA	0	-0.053	-0.020	57.253	0.000	0.000	0.000	0.000	0.000	0.000
433	A	477	GLY	0	-0.019	-0.004	59.377	0.000	0.000	0.000	0.000	0.000	0.000
434	A	478	VAL	0	-0.035	-0.016	53.944	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	479	PRO	0	-0.009	0.017	56.873	0.000	0.000	0.000	0.000	0.000	0.000
436	A	480	ILE	0	-0.033	-0.041	53.574	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	481	LYS	1	0.765	0.874	50.548	0.031	0.031	0.000	0.000	0.000	0.000
438	A	482	ALA	0	0.021	0.016	55.360	0.000	0.000	0.000	0.000	0.000	0.000
439	A	483	ALA	0	0.028	0.022	55.793	0.000	0.000	0.000	0.000	0.000	0.000
440	A	484	VAL	0	-0.029	-0.031	50.344	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	485	ALA	0	0.044	0.006	52.625	0.002	0.002	0.000	0.000	0.000	0.000
442	A	486	GLY	0	0.011	-0.021	49.223	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	487	ILE	0	-0.064	-0.015	48.961	0.002	0.002	0.000	0.000	0.000	0.000
444	A	488	ALA	0	-0.008	-0.014	46.352	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	489	MET	0	-0.027	0.018	46.405	0.002	0.002	0.000	0.000	0.000	0.000
446	A	490	GLY	0	0.057	0.025	45.705	0.000	0.000	0.000	0.000	0.000	0.000
447	A	491	LEU	0	-0.082	-0.033	44.898	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	492	VAL	0	0.065	0.053	45.236	0.000	0.000	0.000	0.000	0.000	0.000
449	A	493	LYS	1	0.811	0.867	44.626	0.022	0.022	0.000	0.000	0.000	0.000
450	A	494	GLU	-1	-0.915	-0.960	46.421	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	495	GLY	0	0.020	0.014	46.738	0.000	0.000	0.000	0.000	0.000	0.000
452	A	496	ASP	-1	-0.897	-0.952	46.773	-0.026	-0.026	0.000	0.000	0.000	0.000
453	A	497	ASN	0	-0.044	-0.009	49.358	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	498	TYR	0	-0.002	-0.017	48.774	0.000	0.000	0.000	0.000	0.000	0.000
455	A	499	VAL	0	0.016	0.015	50.205	0.000	0.000	0.000	0.000	0.000	0.000
456	A	500	VAL	0	-0.026	-0.002	49.553	0.000	0.000	0.000	0.000	0.000	0.000
457	A	501	LEU	0	0.007	0.016	49.452	0.001	0.001	0.000	0.000	0.000	0.000
458	A	502	SER	0	0.029	-0.014	50.330	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	503	ASP	-1	-0.801	-0.905	51.688	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	504	ILE	0	-0.019	0.015	45.860	0.001	0.001	0.000	0.000	0.000	0.000
461	A	505	LEU	0	-0.001	-0.003	50.455	0.000	0.000	0.000	0.000	0.000	0.000
462	A	506	GLY	0	-0.021	-0.013	47.743	0.000	0.000	0.000	0.000	0.000	0.000
463	A	507	ASP	-1	-0.855	-0.922	47.000	0.010	0.010	0.000	0.000	0.000	0.000
464	A	508	GLU	-1	-0.722	-0.836	48.879	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	509	ASP	-1	-0.892	-0.945	41.953	0.004	0.004	0.000	0.000	0.000	0.000
466	A	510	HIS	0	-0.003	0.003	43.839	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	511	LEU	0	0.001	0.005	45.118	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	512	GLY	0	-0.017	-0.007	43.784	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	513	ASP	-1	-0.772	-0.856	41.605	-0.006	-0.006	0.000	0.000	0.000	0.000
470	A	514	MET	0	-0.037	-0.007	40.396	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	515	ASP	-1	-0.843	-0.911	40.663	-0.009	-0.009	0.000	0.000	0.000	0.000
472	A	516	PHE	0	-0.015	-0.017	41.159	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	517	LYS	1	0.783	0.879	39.419	0.015	0.015	0.000	0.000	0.000	0.000
474	A	518	VAL	0	0.016	0.006	43.719	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	519	ALA	0	0.025	0.001	46.310	0.003	0.003	0.000	0.000	0.000	0.000
476	A	520	GLY	0	0.024	0.010	47.840	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	521	SER	0	0.001	-0.020	50.311	0.002	0.002	0.000	0.000	0.000	0.000
478	A	522	ARG	1	0.833	0.874	53.904	0.017	0.017	0.000	0.000	0.000	0.000
479	A	523	ASP	-1	-0.889	-0.904	54.221	-0.025	-0.025	0.000	0.000	0.000	0.000
480	A	524	GLY	0	-0.016	-0.010	51.235	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	525	ILE	0	-0.062	-0.029	45.419	0.002	0.002	0.000	0.000	0.000	0.000
482	A	526	SER	0	-0.018	-0.034	46.717	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	527	ALA	0	-0.009	-0.009	42.364	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	528	LEU	0	-0.002	0.007	41.729	0.002	0.002	0.000	0.000	0.000	0.000
485	A	529	GLN	0	-0.079	-0.026	37.160	0.000	0.000	0.000	0.000	0.000	0.000
486	A	530	MET	0	0.007	-0.010	38.274	0.001	0.001	0.000	0.000	0.000	0.000
487	A	531	ASP	-1	-0.782	-0.863	35.806	-0.023	-0.023	0.000	0.000	0.000	0.000
488	A	532	ILE	0	-0.015	-0.011	36.191	0.002	0.002	0.000	0.000	0.000	0.000
489	A	533	LYS	1	0.831	0.923	35.593	0.000	0.000	0.000	0.000	0.000	0.000
490	A	534	ILE	0	0.026	0.023	37.135	0.003	0.003	0.000	0.000	0.000	0.000
491	A	535	GLU	-1	-0.893	-0.955	34.717	-0.043	-0.043	0.000	0.000	0.000	0.000
492	A	536	GLY	0	0.016	0.002	38.493	0.002	0.002	0.000	0.000	0.000	0.000
493	A	537	ILE	0	-0.023	0.001	40.185	0.001	0.001	0.000	0.000	0.000	0.000
494	A	538	THR	0	0.049	0.011	41.299	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	539	LYS	1	0.903	0.918	42.770	0.049	0.049	0.000	0.000	0.000	0.000
496	A	540	GLU	-1	-0.785	-0.888	44.152	-0.042	-0.042	0.000	0.000	0.000	0.000
497	A	541	ILE	0	-0.001	0.022	45.889	0.002	0.002	0.000	0.000	0.000	0.000
498	A	542	MET	0	0.012	-0.001	40.508	0.001	0.001	0.000	0.000	0.000	0.000
499	A	543	GLN	0	-0.055	-0.039	45.640	0.001	0.001	0.000	0.000	0.000	0.000
500	A	544	VAL	0	-0.021	-0.007	48.530	0.001	0.001	0.000	0.000	0.000	0.000
501	A	545	ALA	0	0.021	0.005	47.057	0.002	0.002	0.000	0.000	0.000	0.000
502	A	546	LEU	0	0.005	-0.014	44.732	0.002	0.002	0.000	0.000	0.000	0.000
503	A	547	ASN	0	-0.024	-0.003	48.860	0.001	0.001	0.000	0.000	0.000	0.000
504	A	548	GLN	0	0.010	0.000	52.391	0.001	0.001	0.000	0.000	0.000	0.000
505	A	549	ALA	0	0.023	0.009	49.478	0.001	0.001	0.000	0.000	0.000	0.000
506	A	550	LYS	1	0.872	0.926	51.434	0.028	0.028	0.000	0.000	0.000	0.000
507	A	551	GLY	0	0.001	0.002	53.331	0.001	0.001	0.000	0.000	0.000	0.000
508	A	552	ALA	0	0.028	0.004	53.214	0.001	0.001	0.000	0.000	0.000	0.000
509	A	553	ARG	1	0.796	0.904	50.820	0.026	0.026	0.000	0.000	0.000	0.000
510	A	554	LEU	0	0.001	-0.006	54.305	0.001	0.001	0.000	0.000	0.000	0.000
511	A	555	HIS	0	0.010	0.018	57.765	0.000	0.000	0.000	0.000	0.000	0.000
512	A	556	ILE	0	0.005	-0.010	54.069	0.001	0.001	0.000	0.000	0.000	0.000
513	A	557	LEU	0	-0.018	-0.001	54.859	0.001	0.001	0.000	0.000	0.000	0.000
514	A	558	GLY	0	-0.013	0.011	58.343	0.000	0.000	0.000	0.000	0.000	0.000
515	A	559	VAL	0	0.022	0.011	61.168	0.000	0.000	0.000	0.000	0.000	0.000
516	A	560	MET	0	-0.049	-0.014	55.403	0.001	0.001	0.000	0.000	0.000	0.000
517	A	561	GLU	-1	-0.829	-0.918	59.650	-0.016	-0.016	0.000	0.000	0.000	0.000
518	A	562	GLN	0	-0.021	-0.006	62.629	0.000	0.000	0.000	0.000	0.000	0.000
519	A	563	ALA	0	-0.013	0.000	63.196	0.000	0.000	0.000	0.000	0.000	0.000
520	A	564	ILE	0	-0.070	-0.031	60.846	0.001	0.001	0.000	0.000	0.000	0.000
521	A	565	ASN	0	-0.062	-0.018	64.952	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:25:LEU)