FMO DATABASE

FMODB ID: 944G2

Calculation Name: 4DJK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DJK

Chain ID: A

ChEMBL ID:

UniProt ID: P63235

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

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	454
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8423107.767633
FMO2-HF: Nuclear repulsion	8252213.163024
FMO2-HF: Total energy	-170894.60461
FMO2-MP2: Total energy	-171393.618941

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:12:GLN)

Summations of interaction energy for fragment #1(A:12:GLN)

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.
-7.515	-3.151	4.057	-3.902	-4.519	-0.005

Interaction energy analysis for fragmet #1(A:12:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.007

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	14	THR	0	0.048	0.014	3.856	0.089	2.273	-0.016	-1.045	-1.123	0.005
4	A	15	LEU	0	0.056	0.039	5.952	-0.746	-0.746	0.000	0.000	0.000	0.000
5	A	16	LEU	0	-0.001	-0.010	9.586	-0.287	-0.287	0.000	0.000	0.000	0.000
6	A	17	GLY	0	0.017	0.022	8.531	-0.197	-0.197	0.000	0.000	0.000	0.000
7	A	18	PHE	0	0.050	0.010	9.009	-0.144	-0.144	0.000	0.000	0.000	0.000
8	A	19	PHE	0	0.008	0.005	10.437	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	20	ALA	0	0.002	-0.008	12.594	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	21	ILE	0	-0.046	-0.006	10.029	0.015	0.015	0.000	0.000	0.000	0.000
11	A	22	THR	0	0.009	-0.011	13.387	0.026	0.026	0.000	0.000	0.000	0.000
12	A	23	ALA	0	0.021	0.011	15.901	0.031	0.031	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.080	-0.036	18.401	0.030	0.030	0.000	0.000	0.000	0.000
14	A	25	MET	0	0.002	-0.009	18.181	0.011	0.011	0.000	0.000	0.000	0.000
15	A	26	VAL	0	-0.019	-0.004	20.964	0.020	0.020	0.000	0.000	0.000	0.000
16	A	27	MET	0	-0.035	-0.001	23.626	0.016	0.016	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.046	0.034	26.596	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	29	VAL	0	-0.008	-0.024	28.908	0.006	0.006	0.000	0.000	0.000	0.000
19	A	30	TYR	0	-0.069	-0.063	28.831	0.006	0.006	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.822	-0.919	31.478	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	32	TYR	0	-0.018	0.004	29.937	0.007	0.007	0.000	0.000	0.000	0.000
22	A	33	PRO	0	-0.014	-0.009	35.293	0.006	0.006	0.000	0.000	0.000	0.000
23	A	34	THR	0	0.032	0.023	36.811	0.004	0.004	0.000	0.000	0.000	0.000
24	A	35	PHE	0	0.019	-0.001	30.740	0.005	0.005	0.000	0.000	0.000	0.000
25	A	36	ALA	0	0.013	0.002	36.904	0.006	0.006	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.001	-0.016	39.768	0.001	0.001	0.000	0.000	0.000	0.000
27	A	38	SER	0	-0.032	-0.010	39.228	0.001	0.001	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.029	0.039	41.185	0.005	0.005	0.000	0.000	0.000	0.000
29	A	40	PHE	0	0.019	-0.014	37.123	0.003	0.003	0.000	0.000	0.000	0.000
30	A	41	SER	0	0.003	0.006	38.296	0.006	0.006	0.000	0.000	0.000	0.000
31	A	42	LEU	0	0.007	0.008	34.689	0.005	0.005	0.000	0.000	0.000	0.000
32	A	43	VAL	0	-0.008	-0.012	32.889	0.004	0.004	0.000	0.000	0.000	0.000
33	A	44	PHE	0	0.005	0.000	33.093	0.011	0.011	0.000	0.000	0.000	0.000
34	A	45	PHE	0	0.021	0.005	33.662	0.009	0.009	0.000	0.000	0.000	0.000
35	A	46	LEU	0	0.013	0.035	28.709	0.004	0.004	0.000	0.000	0.000	0.000
36	A	47	LEU	0	-0.001	0.009	28.838	0.012	0.012	0.000	0.000	0.000	0.000
37	A	48	LEU	0	-0.044	-0.005	29.233	0.014	0.014	0.000	0.000	0.000	0.000
38	A	49	GLY	0	0.034	0.008	29.355	0.007	0.007	0.000	0.000	0.000	0.000
39	A	50	GLY	0	0.027	0.008	25.549	0.002	0.002	0.000	0.000	0.000	0.000
40	A	51	ILE	0	-0.005	-0.027	24.878	0.019	0.019	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.026	-0.011	26.139	0.014	0.014	0.000	0.000	0.000	0.000
42	A	53	TRP	0	-0.044	-0.005	25.149	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	54	PHE	0	0.021	0.012	19.645	0.007	0.007	0.000	0.000	0.000	0.000
44	A	55	ILE	0	0.012	0.003	20.211	0.008	0.008	0.000	0.000	0.000	0.000
45	A	56	PRO	0	-0.023	-0.016	20.611	0.019	0.019	0.000	0.000	0.000	0.000
46	A	57	VAL	0	0.031	0.016	21.286	0.005	0.005	0.000	0.000	0.000	0.000
47	A	58	GLY	0	-0.007	0.002	18.216	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	59	LEU	0	-0.042	-0.027	16.786	0.023	0.023	0.000	0.000	0.000	0.000
49	A	60	CYS	0	-0.019	-0.011	17.901	0.020	0.020	0.000	0.000	0.000	0.000
50	A	61	ALA	0	0.022	0.014	18.299	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	62	ALA	0	0.016	0.011	13.512	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.777	-0.834	14.462	0.356	0.356	0.000	0.000	0.000	0.000
53	A	64	MET	0	-0.042	0.003	16.493	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	65	ALA	0	-0.036	-0.010	14.399	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	66	THR	0	-0.024	-0.018	10.849	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.050	-0.027	13.328	0.079	0.079	0.000	0.000	0.000	0.000
57	A	68	ASP	-1	-0.894	-0.919	15.850	0.043	0.043	0.000	0.000	0.000	0.000
58	A	69	GLY	0	-0.010	-0.019	17.335	0.002	0.002	0.000	0.000	0.000	0.000
59	A	70	TRP	0	-0.032	-0.004	12.460	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.863	-0.899	15.231	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.726	-0.873	15.061	-0.239	-0.239	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.012	0.026	18.417	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	74	GLY	0	0.013	-0.019	19.297	0.005	0.005	0.000	0.000	0.000	0.000
64	A	75	VAL	0	0.071	0.036	20.324	0.017	0.017	0.000	0.000	0.000	0.000
65	A	76	PHE	0	-0.054	-0.024	22.574	0.015	0.015	0.000	0.000	0.000	0.000
66	A	77	ALA	0	0.040	0.032	20.546	0.013	0.013	0.000	0.000	0.000	0.000
67	A	78	TRP	0	0.015	0.000	17.195	0.028	0.028	0.000	0.000	0.000	0.000
68	A	79	VAL	0	0.029	0.032	22.576	0.014	0.014	0.000	0.000	0.000	0.000
69	A	80	SER	0	0.006	-0.010	25.973	0.002	0.002	0.000	0.000	0.000	0.000
70	A	81	ASN	0	-0.089	-0.044	22.685	0.002	0.002	0.000	0.000	0.000	0.000
71	A	82	THR	0	-0.060	-0.030	24.938	0.009	0.009	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.054	-0.036	27.649	0.005	0.005	0.000	0.000	0.000	0.000
73	A	84	GLY	0	0.031	0.038	29.781	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	85	PRO	0	0.013	-0.002	30.244	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.936	0.976	31.312	0.013	0.013	0.000	0.000	0.000	0.000
76	A	87	TRP	0	0.050	0.007	31.876	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	88	GLY	0	0.074	0.042	28.094	0.000	0.000	0.000	0.000	0.000	0.000
78	A	89	PHE	0	-0.004	-0.014	28.425	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	90	ALA	0	0.012	0.023	30.532	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	91	ALA	0	0.021	0.009	27.581	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	92	ILE	0	-0.023	-0.019	24.753	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	93	SER	0	0.016	-0.016	27.518	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	94	PHE	0	-0.023	-0.011	30.848	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	95	GLY	0	-0.007	0.001	27.024	0.002	0.002	0.000	0.000	0.000	0.000
85	A	96	TYR	0	-0.060	-0.029	27.487	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	97	LEU	0	-0.012	-0.025	29.545	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	98	GLN	0	0.048	0.042	27.586	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	99	ILE	0	-0.001	0.005	27.251	0.002	0.002	0.000	0.000	0.000	0.000
89	A	100	ALA	0	-0.038	-0.027	30.991	0.001	0.001	0.000	0.000	0.000	0.000
90	A	101	ILE	0	0.005	0.020	34.295	0.003	0.003	0.000	0.000	0.000	0.000
91	A	102	GLY	0	0.053	0.028	32.573	0.003	0.003	0.000	0.000	0.000	0.000
92	A	103	PHE	0	-0.041	-0.025	32.007	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	104	ILE	0	0.005	0.015	34.674	0.001	0.001	0.000	0.000	0.000	0.000
94	A	105	PRO	0	0.057	0.037	34.775	0.000	0.000	0.000	0.000	0.000	0.000
95	A	106	MET	0	-0.010	0.004	30.755	0.000	0.000	0.000	0.000	0.000	0.000
96	A	107	LEU	0	-0.017	-0.019	35.627	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	108	TYR	0	-0.028	-0.042	38.546	0.001	0.001	0.000	0.000	0.000	0.000
98	A	109	PHE	0	0.054	0.032	36.237	0.001	0.001	0.000	0.000	0.000	0.000
99	A	110	VAL	0	-0.027	-0.019	36.689	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	LEU	0	-0.025	-0.011	39.259	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	GLY	0	0.074	0.046	42.297	0.002	0.002	0.000	0.000	0.000	0.000
102	A	113	ALA	0	-0.025	-0.014	39.913	0.002	0.002	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.010	-0.023	42.020	0.001	0.001	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.068	-0.027	44.312	0.002	0.002	0.000	0.000	0.000	0.000
105	A	116	TYR	0	0.035	0.007	44.670	0.002	0.002	0.000	0.000	0.000	0.000
106	A	117	ILE	0	-0.063	-0.015	41.626	0.001	0.001	0.000	0.000	0.000	0.000
107	A	118	LEU	0	-0.036	-0.025	46.236	0.001	0.001	0.000	0.000	0.000	0.000
108	A	119	LYS	1	0.899	0.962	48.985	0.021	0.021	0.000	0.000	0.000	0.000
109	A	120	TRP	0	0.055	0.020	50.134	0.001	0.001	0.000	0.000	0.000	0.000
110	A	121	PRO	0	0.090	0.051	50.127	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	122	ALA	0	0.033	0.021	50.838	0.000	0.000	0.000	0.000	0.000	0.000
112	A	123	LEU	0	-0.011	-0.007	46.464	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	124	ASN	0	-0.065	-0.070	44.993	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	125	GLU	-1	-0.763	-0.879	47.575	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.886	-0.903	50.563	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	127	PRO	0	0.001	0.024	50.402	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	128	ILE	0	0.069	0.009	51.457	0.001	0.001	0.000	0.000	0.000	0.000
118	A	129	THR	0	-0.076	-0.031	50.502	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	130	LYS	1	0.808	0.901	44.249	0.019	0.019	0.000	0.000	0.000	0.000
120	A	131	THR	0	0.026	0.003	46.081	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	132	ILE	0	-0.011	-0.010	46.201	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	133	ALA	0	0.017	0.014	46.150	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	134	ALA	0	0.007	0.011	42.192	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	135	LEU	0	0.008	-0.006	41.775	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	136	ILE	0	-0.014	-0.002	42.709	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	137	ILE	0	0.003	0.002	38.643	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	138	LEU	0	-0.001	0.012	36.530	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	139	TRP	0	0.001	-0.026	37.977	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	140	ALA	0	-0.014	0.004	39.949	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	141	LEU	0	-0.014	-0.020	34.457	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	142	ALA	0	0.006	0.003	35.223	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	143	LEU	0	-0.010	-0.007	36.102	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.040	0.004	34.566	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	145	GLN	0	0.029	0.034	29.842	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	146	PHE	0	0.001	-0.007	32.439	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	147	GLY	0	0.010	0.029	34.770	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	148	GLY	0	-0.001	-0.008	30.773	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	149	THR	0	0.019	-0.008	25.208	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	LYS	1	0.896	0.959	26.258	0.209	0.209	0.000	0.000	0.000	0.000
140	A	151	TYR	0	0.006	-0.017	26.195	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	152	THR	0	-0.005	-0.015	26.726	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	153	ALA	0	0.052	0.031	21.594	0.007	0.007	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.945	0.972	23.269	0.274	0.274	0.000	0.000	0.000	0.000
144	A	155	ILE	0	0.024	0.006	24.728	0.012	0.012	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.064	0.033	24.538	0.014	0.014	0.000	0.000	0.000	0.000
146	A	157	LYN	0	-0.034	-0.009	18.402	0.019	0.019	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.019	-0.012	24.074	0.017	0.017	0.000	0.000	0.000	0.000
148	A	159	GLY	0	0.043	0.019	27.323	0.018	0.018	0.000	0.000	0.000	0.000
149	A	160	PHE	0	0.039	0.023	23.346	0.013	0.013	0.000	0.000	0.000	0.000
150	A	161	PHE	0	-0.008	-0.017	22.133	0.016	0.016	0.000	0.000	0.000	0.000
151	A	162	ALA	0	-0.016	-0.017	27.385	0.017	0.017	0.000	0.000	0.000	0.000
152	A	163	GLY	0	0.049	0.006	30.566	0.012	0.012	0.000	0.000	0.000	0.000
153	A	164	ILE	0	-0.018	-0.013	27.304	0.007	0.007	0.000	0.000	0.000	0.000
154	A	165	LEU	0	-0.039	-0.014	24.004	0.013	0.013	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.010	0.008	28.600	0.014	0.014	0.000	0.000	0.000	0.000
156	A	167	PRO	0	-0.001	-0.007	31.654	0.010	0.010	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.036	0.030	30.500	0.008	0.008	0.000	0.000	0.000	0.000
158	A	169	PHE	0	-0.026	-0.014	30.562	0.009	0.009	0.000	0.000	0.000	0.000
159	A	170	ILE	0	0.002	-0.006	32.377	0.007	0.007	0.000	0.000	0.000	0.000
160	A	171	LEU	0	0.020	0.012	35.573	0.004	0.004	0.000	0.000	0.000	0.000
161	A	172	ILE	0	-0.006	-0.004	31.130	0.006	0.006	0.000	0.000	0.000	0.000
162	A	173	ALA	0	-0.022	-0.008	35.246	0.007	0.007	0.000	0.000	0.000	0.000
163	A	174	LEU	0	0.008	0.003	36.744	0.003	0.003	0.000	0.000	0.000	0.000
164	A	175	ALA	0	0.030	0.012	38.254	0.002	0.002	0.000	0.000	0.000	0.000
165	A	176	ALA	0	-0.034	-0.020	36.939	0.004	0.004	0.000	0.000	0.000	0.000
166	A	177	ILE	0	-0.047	-0.023	39.099	0.003	0.003	0.000	0.000	0.000	0.000
167	A	178	TYR	0	0.010	-0.006	42.200	0.000	0.000	0.000	0.000	0.000	0.000
168	A	179	LEU	0	-0.056	-0.010	40.395	0.001	0.001	0.000	0.000	0.000	0.000
169	A	180	HIS	0	-0.066	-0.019	42.576	0.004	0.004	0.000	0.000	0.000	0.000
170	A	193	THR	0	-0.031	-0.029	35.362	0.002	0.002	0.000	0.000	0.000	0.000
171	A	194	PHE	0	-0.016	-0.008	38.569	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	195	PHE	0	0.014	0.003	38.613	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	196	PRO	0	0.050	0.031	40.126	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	197	ASP	-1	-0.742	-0.826	43.094	0.055	0.055	0.000	0.000	0.000	0.000
175	A	198	PHE	0	-0.023	-0.031	41.025	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	199	SER	0	-0.082	-0.043	46.672	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	200	LYS	1	0.820	0.890	49.131	-0.049	-0.049	0.000	0.000	0.000	0.000
178	A	201	VAL	0	0.040	0.018	48.327	0.003	0.003	0.000	0.000	0.000	0.000
179	A	202	GLY	0	0.079	0.036	45.883	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	203	THR	0	-0.042	-0.021	43.557	0.000	0.000	0.000	0.000	0.000	0.000
181	A	204	LEU	0	-0.027	-0.016	40.307	0.004	0.004	0.000	0.000	0.000	0.000
182	A	205	VAL	0	0.031	0.027	39.503	0.002	0.002	0.000	0.000	0.000	0.000
183	A	206	VAL	0	0.030	0.016	37.741	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	207	PHE	0	-0.046	-0.028	32.372	0.000	0.000	0.000	0.000	0.000	0.000
185	A	208	VAL	0	0.020	0.021	33.989	0.002	0.002	0.000	0.000	0.000	0.000
186	A	209	ALA	0	0.053	0.023	33.367	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	210	PHE	0	-0.013	-0.011	31.332	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	211	ILE	0	-0.004	0.002	29.535	0.005	0.005	0.000	0.000	0.000	0.000
189	A	212	LEU	0	0.022	-0.005	28.543	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	213	SER	0	-0.058	-0.027	27.089	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	214	TYR	0	-0.088	-0.054	24.129	0.002	0.002	0.000	0.000	0.000	0.000
192	A	215	MET	0	-0.062	-0.001	23.742	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.041	0.004	22.562	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	217	VAL	0	-0.001	0.004	17.300	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	218	GLU	-1	-0.741	-0.820	17.361	-0.071	-0.071	0.000	0.000	0.000	0.000
196	A	219	ALA	0	-0.032	-0.011	17.451	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	220	SER	0	-0.076	-0.052	14.447	-0.059	-0.059	0.000	0.000	0.000	0.000
198	A	221	ALA	0	0.011	0.007	13.154	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	222	THR	0	0.013	-0.012	12.439	0.012	0.012	0.000	0.000	0.000	0.000
200	A	223	HIS	0	0.006	0.010	9.472	0.100	0.100	0.000	0.000	0.000	0.000
201	A	224	VAL	0	-0.026	-0.024	7.788	-0.207	-0.207	0.000	0.000	0.000	0.000
202	A	225	ASN	0	-0.062	-0.049	7.336	0.404	0.404	0.000	0.000	0.000	0.000
203	A	226	GLU	-1	-0.953	-0.967	4.965	-1.740	-1.740	0.000	0.000	0.000	0.000
204	A	227	MET	0	-0.094	-0.021	3.415	-3.999	-3.063	0.033	-0.514	-0.455	-0.003
205	A	228	SER	0	0.009	-0.011	2.238	-0.638	0.335	4.032	-2.332	-2.673	-0.007
206	A	229	ASN	0	-0.007	-0.003	3.688	-0.479	-0.208	0.008	-0.011	-0.268	0.000
207	A	230	PRO	0	0.070	0.045	6.415	-0.618	-0.618	0.000	0.000	0.000	0.000
208	A	231	GLY	0	0.028	0.006	8.718	-0.276	-0.276	0.000	0.000	0.000	0.000
209	A	232	ARG	1	0.907	0.934	11.601	-1.274	-1.274	0.000	0.000	0.000	0.000
210	A	233	ASP	-1	-0.846	-0.912	8.623	2.374	2.374	0.000	0.000	0.000	0.000
211	A	234	TYR	0	0.068	0.022	10.383	-0.236	-0.236	0.000	0.000	0.000	0.000
212	A	235	PRO	0	-0.007	-0.015	11.815	-0.145	-0.145	0.000	0.000	0.000	0.000
213	A	236	LEU	0	0.006	0.008	13.684	-0.108	-0.108	0.000	0.000	0.000	0.000
214	A	237	ALA	0	0.017	0.014	11.881	-0.090	-0.090	0.000	0.000	0.000	0.000
215	A	238	MET	0	-0.013	0.012	14.024	-0.125	-0.125	0.000	0.000	0.000	0.000
216	A	239	LEU	0	-0.009	0.003	16.907	-0.058	-0.058	0.000	0.000	0.000	0.000
217	A	240	LEU	0	0.014	-0.001	16.030	-0.048	-0.048	0.000	0.000	0.000	0.000
218	A	241	LEU	0	-0.012	-0.005	15.108	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	242	MET	0	-0.016	0.023	19.025	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	243	VAL	0	-0.005	-0.004	21.877	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	244	ALA	0	0.018	0.008	21.078	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	245	ALA	0	0.048	0.015	22.881	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	246	ILE	0	0.006	0.018	24.665	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	247	CYS	0	-0.059	-0.009	25.460	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	248	LEU	0	0.017	0.008	26.060	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	249	SER	0	0.001	-0.023	28.153	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	250	SER	0	-0.041	-0.045	29.972	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	251	VAL	0	0.024	0.017	31.589	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	252	GLY	0	0.004	0.015	32.439	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	253	GLY	0	0.012	0.001	34.027	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	254	LEU	0	-0.010	-0.033	35.508	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	255	SER	0	-0.049	-0.033	36.425	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	256	ILE	0	-0.036	-0.007	37.930	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	257	ALA	0	-0.017	-0.019	40.147	0.000	0.000	0.000	0.000	0.000	0.000
235	A	258	MET	0	-0.039	-0.011	41.969	0.002	0.002	0.000	0.000	0.000	0.000
236	A	259	VAL	0	-0.039	-0.010	43.339	0.000	0.000	0.000	0.000	0.000	0.000
237	A	260	ILE	0	-0.038	-0.001	44.743	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	261	PRO	0	0.017	0.013	45.728	0.004	0.004	0.000	0.000	0.000	0.000
239	A	262	GLY	0	0.044	0.026	45.510	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	263	ASN	0	-0.110	-0.065	46.365	0.002	0.002	0.000	0.000	0.000	0.000
241	A	264	GLU	-1	-0.833	-0.940	48.590	0.014	0.014	0.000	0.000	0.000	0.000
242	A	265	ILE	0	-0.004	0.028	42.095	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	266	ASN	0	0.040	0.017	45.003	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	267	LEU	0	0.001	-0.006	40.822	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	268	SER	0	-0.029	-0.011	40.310	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	269	ALA	0	0.015	-0.006	41.319	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	270	GLY	0	0.034	0.024	41.494	0.000	0.000	0.000	0.000	0.000	0.000
248	A	271	VAL	0	0.016	0.024	36.404	0.003	0.003	0.000	0.000	0.000	0.000
249	A	272	MET	0	0.000	0.001	39.258	0.001	0.001	0.000	0.000	0.000	0.000
250	A	273	GLN	0	-0.023	-0.011	42.279	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	274	THR	0	0.030	-0.002	40.935	0.003	0.003	0.000	0.000	0.000	0.000
252	A	275	PHE	0	-0.013	-0.016	37.690	0.001	0.001	0.000	0.000	0.000	0.000
253	A	276	THR	0	-0.072	-0.034	43.124	0.000	0.000	0.000	0.000	0.000	0.000
254	A	277	VAL	0	0.030	0.013	46.389	0.001	0.001	0.000	0.000	0.000	0.000
255	A	278	LEU	0	-0.018	0.008	41.154	0.002	0.002	0.000	0.000	0.000	0.000
256	A	279	MET	0	-0.021	-0.007	43.455	0.000	0.000	0.000	0.000	0.000	0.000
257	A	280	SER	0	-0.040	-0.030	46.413	0.000	0.000	0.000	0.000	0.000	0.000
258	A	281	HIS	0	-0.100	-0.055	47.390	0.005	0.005	0.000	0.000	0.000	0.000
259	A	282	VAL	0	-0.016	-0.002	46.899	0.000	0.000	0.000	0.000	0.000	0.000
260	A	283	ALA	0	0.052	0.024	48.175	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	284	PRO	0	-0.021	-0.002	50.060	0.000	0.000	0.000	0.000	0.000	0.000
262	A	285	GLU	-1	-0.912	-0.947	52.184	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	286	ILE	0	-0.027	-0.033	46.404	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	287	GLU	-1	-0.747	-0.866	47.450	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	288	TRP	0	-0.073	-0.037	47.321	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	289	THR	0	0.009	-0.003	43.017	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	290	VAL	0	0.038	0.025	43.403	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	291	ARG	1	0.872	0.939	43.183	0.028	0.028	0.000	0.000	0.000	0.000
269	A	292	VAL	0	-0.001	0.003	40.958	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	293	ILE	0	0.012	0.005	37.921	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	294	SER	0	0.007	-0.014	38.533	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	295	ALA	0	-0.003	-0.005	39.530	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	296	LEU	0	-0.042	-0.015	35.254	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	297	LEU	0	0.009	0.008	34.271	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	298	LEU	0	-0.016	-0.001	34.881	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	299	LEU	0	-0.029	-0.005	32.456	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	300	GLY	0	0.039	0.015	31.042	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	301	VAL	0	0.003	0.002	30.775	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	302	LEU	0	-0.023	-0.010	32.394	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	303	ALA	0	-0.038	-0.008	29.187	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	304	GLU	-1	-0.755	-0.856	25.882	-0.143	-0.143	0.000	0.000	0.000	0.000
282	A	305	ILE	0	0.032	0.030	28.796	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	306	ALA	0	0.004	-0.007	30.642	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	307	SER	0	-0.049	-0.048	25.544	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	308	TRP	0	-0.012	-0.031	26.536	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	309	ILE	0	-0.045	-0.005	28.553	0.005	0.005	0.000	0.000	0.000	0.000
287	A	310	VAL	0	-0.018	-0.025	26.979	0.000	0.000	0.000	0.000	0.000	0.000
288	A	311	GLY	0	0.011	0.020	24.437	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	312	PRO	0	0.063	0.056	24.341	-0.015	-0.015	0.000	0.000	0.000	0.000
290	A	313	SER	0	-0.041	-0.020	25.669	0.002	0.002	0.000	0.000	0.000	0.000
291	A	314	ARG	1	0.881	0.932	23.465	0.259	0.259	0.000	0.000	0.000	0.000
292	A	315	GLY	0	0.043	0.031	22.764	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	316	MET	0	0.036	0.040	23.684	0.007	0.007	0.000	0.000	0.000	0.000
294	A	317	TYR	0	0.002	-0.001	26.142	0.015	0.015	0.000	0.000	0.000	0.000
295	A	318	VAL	0	0.008	0.003	22.197	0.005	0.005	0.000	0.000	0.000	0.000
296	A	319	THR	0	-0.038	-0.028	25.464	0.011	0.011	0.000	0.000	0.000	0.000
297	A	320	ALA	0	-0.018	-0.002	28.807	0.008	0.008	0.000	0.000	0.000	0.000
298	A	321	GLN	0	-0.006	-0.006	25.779	0.010	0.010	0.000	0.000	0.000	0.000
299	A	322	LYS	1	0.837	0.893	22.667	0.160	0.160	0.000	0.000	0.000	0.000
300	A	323	ASN	0	-0.061	-0.036	28.982	0.013	0.013	0.000	0.000	0.000	0.000
301	A	324	LEU	0	0.009	0.012	32.373	0.007	0.007	0.000	0.000	0.000	0.000
302	A	325	LEU	0	0.013	0.023	31.356	0.006	0.006	0.000	0.000	0.000	0.000
303	A	326	PRO	0	-0.014	-0.006	32.036	0.006	0.006	0.000	0.000	0.000	0.000
304	A	327	ALA	0	0.066	0.041	35.222	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	328	ALA	0	-0.018	-0.013	37.998	0.001	0.001	0.000	0.000	0.000	0.000
306	A	329	PHE	0	0.014	0.020	35.040	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	330	ALA	0	-0.026	-0.003	32.877	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	331	LYS	1	0.960	0.969	33.953	0.108	0.108	0.000	0.000	0.000	0.000
309	A	332	MET	0	0.001	0.014	26.916	0.000	0.000	0.000	0.000	0.000	0.000
310	A	333	ASN	0	0.016	0.017	32.028	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	334	LYS	1	0.949	0.969	30.424	0.188	0.188	0.000	0.000	0.000	0.000
312	A	335	ASN	0	-0.033	-0.020	29.645	0.007	0.007	0.000	0.000	0.000	0.000
313	A	336	GLY	0	-0.031	-0.012	27.169	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	337	VAL	0	-0.020	-0.022	28.070	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	338	PRO	0	0.050	0.036	28.139	0.007	0.007	0.000	0.000	0.000	0.000
316	A	339	VAL	0	0.026	0.013	31.247	0.001	0.001	0.000	0.000	0.000	0.000
317	A	340	THR	0	-0.002	-0.017	34.881	0.002	0.002	0.000	0.000	0.000	0.000
318	A	341	LEU	0	0.054	0.049	30.167	0.006	0.006	0.000	0.000	0.000	0.000
319	A	342	VAL	0	0.000	0.028	31.595	0.002	0.002	0.000	0.000	0.000	0.000
320	A	343	ILE	0	0.034	-0.001	34.070	0.006	0.006	0.000	0.000	0.000	0.000
321	A	344	SER	0	-0.008	-0.028	36.649	0.006	0.006	0.000	0.000	0.000	0.000
322	A	345	GLN	0	0.022	0.024	30.924	0.004	0.004	0.000	0.000	0.000	0.000
323	A	346	LEU	0	0.024	0.006	34.803	0.006	0.006	0.000	0.000	0.000	0.000
324	A	347	VAL	0	-0.010	0.007	37.924	0.006	0.006	0.000	0.000	0.000	0.000
325	A	348	ILE	0	0.000	0.001	37.052	0.005	0.005	0.000	0.000	0.000	0.000
326	A	349	THR	0	0.006	-0.015	37.053	0.005	0.005	0.000	0.000	0.000	0.000
327	A	350	SER	0	-0.037	-0.025	39.058	0.004	0.004	0.000	0.000	0.000	0.000
328	A	351	ILE	0	-0.017	-0.009	42.440	0.004	0.004	0.000	0.000	0.000	0.000
329	A	352	ALA	0	0.020	0.017	40.558	0.004	0.004	0.000	0.000	0.000	0.000
330	A	353	LEU	0	-0.014	0.005	41.435	0.004	0.004	0.000	0.000	0.000	0.000
331	A	354	ILE	0	-0.023	0.003	43.268	0.004	0.004	0.000	0.000	0.000	0.000
332	A	355	ILE	0	0.032	0.015	46.301	0.003	0.003	0.000	0.000	0.000	0.000
333	A	356	LEU	0	0.006	0.016	41.873	0.003	0.003	0.000	0.000	0.000	0.000
334	A	357	THR	0	-0.029	-0.013	45.311	0.002	0.002	0.000	0.000	0.000	0.000
335	A	358	ASN	0	-0.081	-0.050	47.164	0.001	0.001	0.000	0.000	0.000	0.000
336	A	359	THR	0	-0.017	-0.009	49.827	0.001	0.001	0.000	0.000	0.000	0.000
337	A	360	GLY	0	0.027	0.019	49.862	0.001	0.001	0.000	0.000	0.000	0.000
338	A	361	GLY	0	-0.048	-0.030	50.883	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	362	GLY	0	0.064	0.021	49.724	0.001	0.001	0.000	0.000	0.000	0.000
340	A	363	ASN	0	0.023	0.008	46.647	0.000	0.000	0.000	0.000	0.000	0.000
341	A	364	ASN	0	-0.031	-0.037	45.043	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	365	MET	0	0.017	0.046	44.453	0.001	0.001	0.000	0.000	0.000	0.000
343	A	366	SER	0	0.003	-0.015	44.354	0.001	0.001	0.000	0.000	0.000	0.000
344	A	367	PHE	0	-0.027	-0.021	37.003	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	368	LEU	0	0.035	0.016	39.504	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	369	ILE	0	0.013	0.009	40.162	0.002	0.002	0.000	0.000	0.000	0.000
347	A	370	ALA	0	0.009	0.011	39.038	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	371	LEU	0	-0.042	0.001	34.462	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	372	ALA	0	0.029	0.009	35.890	0.001	0.001	0.000	0.000	0.000	0.000
350	A	373	LEU	0	-0.001	-0.003	37.242	0.001	0.001	0.000	0.000	0.000	0.000
351	A	374	THR	0	-0.066	-0.046	32.309	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	375	VAL	0	0.012	0.003	32.222	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	376	VAL	0	0.015	0.005	33.134	0.003	0.003	0.000	0.000	0.000	0.000
354	A	377	ILE	0	-0.001	0.004	32.926	0.001	0.001	0.000	0.000	0.000	0.000
355	A	378	TYR	0	-0.028	-0.063	24.069	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	379	LEU	0	-0.014	-0.009	29.809	0.004	0.004	0.000	0.000	0.000	0.000
357	A	380	CYS	0	-0.023	0.006	31.344	0.008	0.008	0.000	0.000	0.000	0.000
358	A	381	ALA	0	-0.017	-0.012	27.594	0.003	0.003	0.000	0.000	0.000	0.000
359	A	382	TYR	0	0.003	-0.035	23.676	0.010	0.010	0.000	0.000	0.000	0.000
360	A	383	PHE	0	0.004	0.000	27.909	0.014	0.014	0.000	0.000	0.000	0.000
361	A	384	MET	0	-0.019	0.000	29.413	0.007	0.007	0.000	0.000	0.000	0.000
362	A	385	LEU	0	-0.012	0.010	21.983	0.003	0.003	0.000	0.000	0.000	0.000
363	A	386	PHE	0	0.033	0.013	24.562	0.014	0.014	0.000	0.000	0.000	0.000
364	A	387	ILE	0	-0.007	-0.009	26.856	0.013	0.013	0.000	0.000	0.000	0.000
365	A	388	GLY	0	0.050	0.016	26.705	0.005	0.005	0.000	0.000	0.000	0.000
366	A	389	TYR	0	0.016	-0.033	20.411	0.001	0.001	0.000	0.000	0.000	0.000
367	A	390	ILE	0	-0.032	-0.015	24.760	0.017	0.017	0.000	0.000	0.000	0.000
368	A	391	VAL	0	-0.042	-0.020	27.892	0.007	0.007	0.000	0.000	0.000	0.000
369	A	392	LEU	0	0.041	0.019	20.764	0.006	0.006	0.000	0.000	0.000	0.000
370	A	393	VAL	0	-0.049	-0.013	23.602	0.021	0.021	0.000	0.000	0.000	0.000
371	A	394	LEU	0	-0.008	-0.003	25.268	0.012	0.012	0.000	0.000	0.000	0.000
372	A	395	LYS	1	0.917	0.953	28.678	-0.069	-0.069	0.000	0.000	0.000	0.000
373	A	396	HIS	0	0.014	0.022	24.865	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	397	PRO	0	-0.020	-0.003	24.299	0.018	0.018	0.000	0.000	0.000	0.000
375	A	398	ASP	-1	-0.822	-0.897	24.739	0.132	0.132	0.000	0.000	0.000	0.000
376	A	399	LEU	0	-0.008	-0.019	19.453	-0.017	-0.017	0.000	0.000	0.000	0.000
377	A	400	LYS	1	0.809	0.898	18.255	-0.109	-0.109	0.000	0.000	0.000	0.000
378	A	401	ARG	1	0.821	0.899	15.616	-0.217	-0.217	0.000	0.000	0.000	0.000
379	A	402	THR	0	0.010	-0.002	9.265	0.036	0.036	0.000	0.000	0.000	0.000
380	A	403	PHE	0	-0.049	-0.030	10.802	0.252	0.252	0.000	0.000	0.000	0.000
381	A	404	ASN	0	0.001	-0.008	12.858	-0.157	-0.157	0.000	0.000	0.000	0.000
382	A	405	ILE	0	0.006	0.014	16.472	0.092	0.092	0.000	0.000	0.000	0.000
383	A	406	PRO	0	0.006	-0.016	17.497	-0.018	-0.018	0.000	0.000	0.000	0.000
384	A	407	GLY	0	0.011	0.012	19.575	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	408	GLY	0	0.002	-0.006	22.176	-0.045	-0.045	0.000	0.000	0.000	0.000
386	A	409	LYS	1	0.823	0.890	23.489	-0.259	-0.259	0.000	0.000	0.000	0.000
387	A	410	GLY	0	0.037	0.024	25.931	-0.014	-0.014	0.000	0.000	0.000	0.000
388	A	411	VAL	0	0.004	0.004	23.916	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	412	LYN	0	0.009	0.010	21.157	-0.024	-0.024	0.000	0.000	0.000	0.000
390	A	413	LEU	0	0.049	0.021	24.292	-0.017	-0.017	0.000	0.000	0.000	0.000
391	A	414	VAL	0	-0.013	-0.004	27.745	-0.014	-0.014	0.000	0.000	0.000	0.000
392	A	415	VAL	0	0.012	0.003	22.998	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	416	ALA	0	0.046	0.023	25.255	-0.015	-0.015	0.000	0.000	0.000	0.000
394	A	417	ILE	0	-0.030	-0.015	26.588	-0.018	-0.018	0.000	0.000	0.000	0.000
395	A	418	VAL	0	-0.011	0.005	28.839	-0.013	-0.013	0.000	0.000	0.000	0.000
396	A	419	GLY	0	0.062	0.036	27.216	-0.009	-0.009	0.000	0.000	0.000	0.000
397	A	420	LEU	0	-0.029	0.007	28.228	-0.017	-0.017	0.000	0.000	0.000	0.000
398	A	421	LEU	0	0.000	0.003	30.686	-0.012	-0.012	0.000	0.000	0.000	0.000
399	A	422	THR	0	0.014	-0.025	29.684	-0.013	-0.013	0.000	0.000	0.000	0.000
400	A	423	SER	0	-0.009	-0.015	29.607	-0.012	-0.012	0.000	0.000	0.000	0.000
401	A	424	ILE	0	-0.013	-0.008	31.980	-0.010	-0.010	0.000	0.000	0.000	0.000
402	A	425	MET	0	-0.037	-0.009	35.350	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	426	ALA	0	0.047	0.014	33.515	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	427	PHE	0	-0.029	-0.002	35.498	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	428	ILE	0	0.005	-0.013	36.957	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	429	VAL	0	-0.006	0.000	38.445	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	430	SER	0	-0.003	-0.012	37.448	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	431	PHE	0	-0.059	-0.027	39.924	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	432	LEU	0	-0.043	-0.015	43.270	0.000	0.000	0.000	0.000	0.000	0.000
410	A	433	PRO	0	0.028	0.026	44.876	0.003	0.003	0.000	0.000	0.000	0.000
411	A	434	PRO	0	-0.021	-0.017	45.595	0.002	0.002	0.000	0.000	0.000	0.000
412	A	435	ASP	-1	-0.905	-0.951	48.784	0.023	0.023	0.000	0.000	0.000	0.000
413	A	436	ASN	0	-0.074	-0.047	50.724	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	437	ILE	0	0.001	-0.008	45.182	0.003	0.003	0.000	0.000	0.000	0.000
415	A	438	GLN	0	-0.040	-0.036	45.628	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	439	GLY	0	0.048	0.036	48.939	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	440	ASP	-1	-0.860	-0.900	49.584	0.000	0.000	0.000	0.000	0.000	0.000
418	A	441	SER	0	0.001	-0.022	50.666	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	442	THR	0	-0.006	-0.001	52.403	0.001	0.001	0.000	0.000	0.000	0.000
420	A	443	ASP	-1	-0.860	-0.965	49.543	0.011	0.011	0.000	0.000	0.000	0.000
421	A	444	MET	0	-0.015	0.022	51.820	0.000	0.000	0.000	0.000	0.000	0.000
422	A	445	TYR	0	-0.003	-0.011	42.156	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	446	VAL	0	0.032	0.007	46.637	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	447	GLU	-1	-0.858	-0.936	47.357	0.005	0.005	0.000	0.000	0.000	0.000
425	A	448	LEU	0	0.015	0.014	46.010	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	449	LEU	0	0.018	0.027	40.640	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	450	VAL	0	-0.001	-0.003	43.415	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	451	VAL	0	-0.016	-0.008	44.793	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	452	SER	0	-0.032	-0.026	42.757	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	453	PHE	0	0.019	-0.011	37.081	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	454	LEU	0	-0.007	-0.007	40.751	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	455	VAL	0	-0.020	-0.003	42.789	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	456	VAL	0	-0.011	-0.011	37.098	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	457	LEU	0	-0.025	-0.012	37.158	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	458	ALA	0	0.030	0.003	38.788	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	459	LEU	0	-0.007	0.004	38.187	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	460	PRO	0	0.004	-0.001	34.476	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	461	PHE	0	-0.011	-0.014	35.772	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	462	ILE	0	-0.016	-0.009	38.794	0.000	0.000	0.000	0.000	0.000	0.000
440	A	463	LEU	0	0.013	0.017	37.093	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	464	TYR	0	0.004	0.010	33.669	0.002	0.002	0.000	0.000	0.000	0.000
442	A	465	ALA	0	-0.071	-0.028	37.661	0.001	0.001	0.000	0.000	0.000	0.000
443	A	466	VAL	0	-0.065	-0.031	39.720	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	491	HIS	0	0.010	-0.009	17.240	-0.020	-0.020	0.000	0.000	0.000	0.000
445	A	492	PHE	0	0.031	0.008	11.921	0.058	0.058	0.000	0.000	0.000	0.000
446	A	493	PHE	0	0.047	0.021	17.084	0.031	0.031	0.000	0.000	0.000	0.000
447	A	494	LEU	0	-0.031	0.014	20.260	0.035	0.035	0.000	0.000	0.000	0.000
448	A	495	HIS	0	0.109	0.056	20.851	-0.042	-0.042	0.000	0.000	0.000	0.000
449	A	496	PRO	0	0.005	-0.018	18.657	-0.023	-0.023	0.000	0.000	0.000	0.000
450	A	497	ARG	1	0.932	0.967	20.616	0.038	0.038	0.000	0.000	0.000	0.000
451	A	498	ALA	0	-0.018	-0.001	23.195	0.004	0.004	0.000	0.000	0.000	0.000
452	A	499	ARG	1	0.761	0.876	15.896	0.294	0.294	0.000	0.000	0.000	0.000
453	A	500	SER	0	-0.055	-0.057	19.236	0.023	0.023	0.000	0.000	0.000	0.000
454	A	501	PRO	0	-0.036	-0.010	15.221	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLN)