FMO DATABASE

FMODB ID: KGJV3

Calculation Name: 5TLC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TLC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GRC7

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	441
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7900238.687
FMO2-HF: Nuclear repulsion	7733292.799454
FMO2-HF: Total energy	-166945.887546
FMO2-MP2: Total energy	-167443.484846

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:6:GLN)

Summations of interaction energy for fragment #1(A:6: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.
-23.071	-18.293	12.42	-6.262	-10.935	-0.055

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.123 / q_NPA : -0.072

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	8	HIS	0	-0.017	0.000	3.866	-1.620	-0.500	-0.013	-0.510	-0.596	0.001
4	A	9	LEU	0	-0.006	-0.008	7.050	-0.021	-0.021	0.000	0.000	0.000	0.000
5	A	10	ALA	0	-0.017	-0.008	9.637	0.190	0.190	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.023	0.011	13.212	-0.076	-0.076	0.000	0.000	0.000	0.000
7	A	12	PHE	0	-0.030	-0.038	16.511	0.038	0.038	0.000	0.000	0.000	0.000
8	A	13	PHE	0	0.016	-0.018	19.823	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	14	SER	0	0.037	0.014	23.283	0.020	0.020	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.018	0.003	26.813	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.019	-0.013	28.440	0.001	0.001	0.000	0.000	0.000	0.000
12	A	17	ASN	0	-0.049	-0.011	29.945	0.001	0.001	0.000	0.000	0.000	0.000
13	A	18	VAL	0	-0.010	0.005	29.576	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	19	THR	0	0.030	0.020	23.396	0.015	0.015	0.000	0.000	0.000	0.000
15	A	20	HIS	0	0.023	0.020	22.145	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.067	0.054	26.475	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	22	HIS	0	0.015	0.004	28.139	0.006	0.006	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.008	0.009	31.232	0.001	0.001	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.003	0.002	28.382	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	25	TRP	0	0.037	0.007	30.115	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.867	0.931	32.917	0.014	0.014	0.000	0.000	0.000	0.000
22	A	27	HIS	0	0.007	0.020	28.090	0.001	0.001	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.007	-0.007	32.461	0.003	0.003	0.000	0.000	0.000	0.000
24	A	29	GLY	0	-0.003	-0.001	30.006	0.001	0.001	0.000	0.000	0.000	0.000
25	A	30	ALA	0	-0.055	-0.011	29.513	0.001	0.001	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.036	-0.023	29.926	0.002	0.002	0.000	0.000	0.000	0.000
27	A	32	ASN	0	-0.009	-0.020	31.341	0.006	0.006	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.033	0.022	31.347	0.004	0.004	0.000	0.000	0.000	0.000
29	A	34	PHE	0	0.059	0.051	30.162	0.007	0.007	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.040	0.028	31.209	0.009	0.009	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.085	-0.044	31.983	0.003	0.003	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.089	0.024	30.457	0.004	0.004	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.858	-0.947	28.855	0.073	0.073	0.000	0.000	0.000	0.000
34	A	39	PHE	0	0.041	0.031	27.477	0.000	0.000	0.000	0.000	0.000	0.000
35	A	40	TYR	0	0.030	-0.012	25.339	0.000	0.000	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.821	0.911	24.026	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	42	GLN	0	-0.070	-0.046	23.550	0.016	0.016	0.000	0.000	0.000	0.000
38	A	43	ILE	0	0.026	0.018	20.590	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.042	0.023	19.370	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.898	0.937	18.285	-0.098	-0.098	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.019	-0.021	18.020	0.020	0.020	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.006	0.005	14.965	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	48	GLU	-1	-0.773	-0.867	13.748	0.437	0.437	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.736	0.844	13.979	0.156	0.156	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.001	-0.008	12.641	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.786	0.884	8.894	-0.489	-0.489	0.000	0.000	0.000	0.000
47	A	52	PHE	0	0.021	0.015	8.987	0.235	0.235	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.721	-0.814	8.047	1.083	1.083	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.037	-0.022	10.745	0.029	0.029	0.000	0.000	0.000	0.000
50	A	55	LEU	0	0.011	0.037	14.178	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	56	PHE	0	-0.035	-0.025	17.302	0.030	0.030	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.006	0.004	20.166	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	58	PRO	0	-0.043	-0.003	23.718	0.014	0.014	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.921	-0.989	25.918	0.120	0.120	0.000	0.000	0.000	0.000
55	A	60	GLY	0	-0.006	0.014	29.583	0.002	0.002	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.051	-0.026	32.878	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.005	-0.001	36.251	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.027	0.010	37.302	0.001	0.001	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.855	-0.909	34.241	0.064	0.064	0.000	0.000	0.000	0.000
60	A	65	ASP	-1	-0.812	-0.901	38.928	0.049	0.049	0.000	0.000	0.000	0.000
61	A	66	SER	0	0.032	0.012	38.702	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	67	TYR	0	-0.058	-0.043	35.546	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	68	GLY	0	-0.017	0.005	41.261	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.916	-0.939	45.098	0.037	0.037	0.000	0.000	0.000	0.000
65	A	70	ASN	0	-0.071	-0.044	45.948	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.036	0.003	43.718	0.001	0.001	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.909	-0.949	44.520	0.021	0.021	0.000	0.000	0.000	0.000
68	A	73	THR	0	-0.026	-0.010	41.356	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.024	-0.006	39.598	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	75	VAL	0	-0.035	-0.010	39.405	0.001	0.001	0.000	0.000	0.000	0.000
71	A	76	GLY	0	-0.007	0.018	41.533	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.041	-0.021	39.876	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	78	GLY	0	-0.004	-0.005	36.192	0.003	0.003	0.000	0.000	0.000	0.000
74	A	79	GLY	0	-0.002	-0.010	35.033	0.001	0.001	0.000	0.000	0.000	0.000
75	A	80	GLN	0	-0.020	-0.032	29.355	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	81	GLY	0	0.024	0.007	32.994	0.001	0.001	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.001	0.022	34.484	0.001	0.001	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.077	-0.045	33.858	0.000	0.000	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.036	0.012	32.498	0.000	0.000	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.050	-0.017	31.216	0.001	0.001	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.789	-0.894	31.630	0.146	0.146	0.000	0.000	0.000	0.000
82	A	87	PRO	0	0.041	0.021	27.161	0.005	0.005	0.000	0.000	0.000	0.000
83	A	88	THR	0	0.024	0.006	27.569	0.017	0.017	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.044	-0.029	28.242	0.009	0.009	0.000	0.000	0.000	0.000
85	A	90	VAL	0	0.015	0.023	26.098	0.001	0.001	0.000	0.000	0.000	0.000
86	A	91	ILE	0	0.021	0.013	22.438	0.007	0.007	0.000	0.000	0.000	0.000
87	A	92	ALA	0	-0.008	-0.018	24.835	0.014	0.014	0.000	0.000	0.000	0.000
88	A	93	THR	0	-0.085	-0.059	26.664	0.001	0.001	0.000	0.000	0.000	0.000
89	A	94	MET	0	-0.067	-0.020	22.290	0.003	0.003	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.010	0.012	22.130	0.011	0.011	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.020	0.009	23.191	0.014	0.014	0.000	0.000	0.000	0.000
92	A	97	VAL	0	-0.069	-0.027	23.745	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	98	THR	0	-0.017	-0.029	19.011	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	99	GLN	0	-0.022	-0.022	17.480	0.022	0.022	0.000	0.000	0.000	0.000
95	A	100	ARG	1	0.834	0.929	13.112	-0.631	-0.631	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.029	0.018	14.331	0.075	0.075	0.000	0.000	0.000	0.000
97	A	102	GLY	0	0.045	0.038	14.470	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	103	LEU	0	-0.041	-0.016	16.074	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.078	0.025	19.487	0.019	0.019	0.000	0.000	0.000	0.000
100	A	105	ALA	0	0.014	0.009	21.095	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	106	THR	0	-0.002	0.001	24.595	0.018	0.018	0.000	0.000	0.000	0.000
102	A	107	VAL	0	0.013	0.013	26.562	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	108	SER	0	0.026	0.018	29.113	0.012	0.012	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.007	-0.019	29.895	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	110	THR	0	-0.058	-0.018	32.640	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	111	TYR	0	0.019	-0.012	35.153	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	112	TYR	0	0.024	0.025	33.845	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	113	PRO	0	-0.011	-0.006	35.212	0.005	0.005	0.000	0.000	0.000	0.000
109	A	114	PRO	0	0.072	0.014	33.353	0.005	0.005	0.000	0.000	0.000	0.000
110	A	115	TYR	0	-0.017	-0.032	33.262	0.011	0.011	0.000	0.000	0.000	0.000
111	A	116	HIS	0	-0.003	0.011	33.995	0.004	0.004	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.056	0.030	29.025	0.005	0.005	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.023	0.003	29.774	0.012	0.012	0.000	0.000	0.000	0.000
114	A	119	ARG	1	0.978	1.005	29.941	-0.134	-0.134	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.006	0.004	29.126	0.008	0.008	0.000	0.000	0.000	0.000
116	A	121	PHE	0	0.058	0.016	24.636	0.005	0.005	0.000	0.000	0.000	0.000
117	A	122	ALA	0	0.063	0.049	26.081	0.020	0.020	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.058	-0.037	27.644	0.003	0.003	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.006	0.009	25.202	0.007	0.007	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.742	-0.848	21.537	0.431	0.431	0.000	0.000	0.000	0.000
121	A	126	ASN	0	-0.100	-0.072	23.363	0.027	0.027	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.078	-0.046	25.490	0.003	0.003	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.043	-0.024	21.349	0.006	0.006	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.882	-0.929	20.807	0.468	0.468	0.000	0.000	0.000	0.000
125	A	130	GLY	0	-0.005	0.007	19.621	0.050	0.050	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.849	0.925	16.307	-0.360	-0.360	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.013	0.005	18.293	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	133	SER	0	0.010	0.003	18.281	0.028	0.028	0.000	0.000	0.000	0.000
129	A	134	TRP	0	-0.046	-0.024	20.416	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	135	ASN	0	-0.031	-0.032	22.107	0.029	0.029	0.000	0.000	0.000	0.000
131	A	136	VAL	0	0.016	0.005	23.334	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	137	VAL	0	0.031	0.026	25.725	0.000	0.000	0.000	0.000	0.000	0.000
133	A	138	THR	0	0.010	-0.013	28.222	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	139	SER	0	0.030	0.022	31.244	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.025	-0.017	33.150	0.002	0.002	0.000	0.000	0.000	0.000
136	A	141	ASN	0	0.021	0.011	36.106	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.795	-0.892	37.910	0.066	0.066	0.000	0.000	0.000	0.000
138	A	143	SER	0	0.007	-0.022	40.066	0.000	0.000	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.834	-0.887	34.681	0.103	0.103	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.005	-0.006	39.382	0.001	0.001	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.837	0.889	41.622	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	147	ASN	0	-0.039	-0.013	40.400	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.064	-0.040	37.708	0.002	0.002	0.000	0.000	0.000	0.000
144	A	149	GLY	0	-0.024	-0.003	42.640	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	VAL	0	-0.063	-0.016	41.241	0.000	0.000	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.875	-0.944	44.270	0.068	0.068	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-1.003	-0.998	42.836	0.093	0.093	0.000	0.000	0.000	0.000
148	A	153	HIS	0	0.024	-0.004	40.188	0.006	0.006	0.000	0.000	0.000	0.000
149	A	154	LEU	0	-0.034	-0.010	38.960	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.862	-0.940	39.219	0.088	0.088	0.000	0.000	0.000	0.000
151	A	156	HIS	0	-0.034	-0.038	31.440	0.009	0.009	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.820	-0.928	33.590	0.135	0.135	0.000	0.000	0.000	0.000
153	A	158	ILE	0	-0.010	-0.003	34.208	0.006	0.006	0.000	0.000	0.000	0.000
154	A	159	ARG	1	0.874	0.953	34.066	-0.107	-0.107	0.000	0.000	0.000	0.000
155	A	160	TYR	0	0.035	0.009	27.296	0.004	0.004	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.843	-0.907	31.327	0.145	0.145	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.890	0.931	33.708	-0.120	-0.120	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.014	-0.002	29.834	0.004	0.004	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.756	-0.852	28.792	0.209	0.209	0.000	0.000	0.000	0.000
160	A	165	GLU	-1	-0.761	-0.866	30.556	0.140	0.140	0.000	0.000	0.000	0.000
161	A	166	PHE	0	-0.024	-0.020	30.639	0.004	0.004	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.034	0.016	25.334	0.003	0.003	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.870	-0.913	28.816	0.191	0.191	0.000	0.000	0.000	0.000
164	A	169	ALA	0	-0.059	-0.034	30.574	0.002	0.002	0.000	0.000	0.000	0.000
165	A	170	VAL	0	-0.022	-0.013	28.082	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.940	0.960	22.304	-0.330	-0.330	0.000	0.000	0.000	0.000
167	A	172	LYS	1	0.879	0.948	28.496	-0.167	-0.167	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.004	-0.003	31.861	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	174	TRP	0	-0.006	-0.004	24.367	0.000	0.000	0.000	0.000	0.000	0.000
170	A	175	SER	0	0.006	0.008	28.700	0.015	0.015	0.000	0.000	0.000	0.000
171	A	176	SER	0	-0.107	-0.055	30.293	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	177	TRP	0	-0.046	-0.027	31.619	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	178	SER	0	0.009	-0.001	29.801	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.735	-0.871	25.616	0.309	0.309	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.880	-0.942	28.944	0.222	0.222	0.000	0.000	0.000	0.000
176	A	181	ALA	0	-0.059	-0.007	31.711	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.007	-0.014	32.461	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.001	0.017	33.805	0.005	0.005	0.000	0.000	0.000	0.000
179	A	184	LEU	0	0.032	-0.004	34.277	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.833	-0.897	37.631	0.107	0.107	0.000	0.000	0.000	0.000
181	A	186	LYS	1	0.958	0.964	38.972	-0.123	-0.123	0.000	0.000	0.000	0.000
182	A	187	VAL	0	-0.029	-0.012	42.770	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	188	GLY	0	-0.022	-0.019	44.332	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	189	GLY	0	-0.008	0.003	45.203	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	190	ARG	1	0.839	0.925	42.056	-0.106	-0.106	0.000	0.000	0.000	0.000
186	A	191	PHE	0	0.009	-0.004	37.777	0.004	0.004	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.042	0.014	37.794	0.008	0.008	0.000	0.000	0.000	0.000
188	A	193	ASP	-1	-0.861	-0.929	37.890	0.133	0.133	0.000	0.000	0.000	0.000
189	A	194	PRO	0	-0.006	-0.016	39.105	0.004	0.004	0.000	0.000	0.000	0.000
190	A	195	LYS	1	0.900	0.949	40.545	-0.116	-0.116	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.805	0.905	32.674	-0.196	-0.196	0.000	0.000	0.000	0.000
192	A	197	VAL	0	0.039	0.051	35.586	0.009	0.009	0.000	0.000	0.000	0.000
193	A	198	GLN	0	-0.058	-0.019	36.856	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	199	TYR	0	-0.038	-0.042	37.802	0.002	0.002	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.037	0.028	35.342	0.002	0.002	0.000	0.000	0.000	0.000
196	A	201	ASN	0	-0.113	-0.068	38.073	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	202	HIS	0	0.008	0.016	35.986	0.004	0.004	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.986	0.982	39.102	-0.101	-0.101	0.000	0.000	0.000	0.000
199	A	204	GLY	0	0.002	0.001	39.533	0.001	0.001	0.000	0.000	0.000	0.000
200	A	205	ARG	1	0.915	0.979	39.420	-0.114	-0.114	0.000	0.000	0.000	0.000
201	A	206	TRP	0	0.022	-0.007	36.706	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	207	LEU	0	-0.029	0.009	35.424	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.029	-0.027	39.551	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.006	-0.004	36.219	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	210	ARG	1	0.950	0.987	39.637	-0.106	-0.106	0.000	0.000	0.000	0.000
206	A	211	GLY	0	-0.007	-0.002	39.906	0.004	0.004	0.000	0.000	0.000	0.000
207	A	212	PRO	0	0.047	0.021	37.366	0.003	0.003	0.000	0.000	0.000	0.000
208	A	213	LEU	0	0.034	0.023	31.089	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	214	GLN	0	-0.044	-0.009	35.402	0.002	0.002	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.004	-0.011	30.074	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	216	PRO	0	-0.012	0.009	30.182	0.003	0.003	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.807	0.890	24.547	-0.314	-0.314	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.020	-0.031	22.479	0.007	0.007	0.000	0.000	0.000	0.000
214	A	219	ARG	1	0.874	0.899	17.600	-0.538	-0.538	0.000	0.000	0.000	0.000
215	A	220	GLN	0	0.036	0.029	17.065	0.093	0.093	0.000	0.000	0.000	0.000
216	A	221	GLY	0	0.001	0.011	19.907	0.020	0.020	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.873	-0.940	21.300	0.274	0.274	0.000	0.000	0.000	0.000
218	A	223	PRO	0	0.026	0.014	20.518	0.041	0.041	0.000	0.000	0.000	0.000
219	A	224	VAL	0	-0.007	0.013	15.474	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	225	ILE	0	-0.048	-0.025	18.754	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	226	LEU	0	0.028	0.018	16.618	0.028	0.028	0.000	0.000	0.000	0.000
222	A	227	GLN	0	-0.012	-0.033	19.270	-0.041	-0.041	0.000	0.000	0.000	0.000
223	A	228	ALA	0	0.039	0.028	19.979	0.012	0.012	0.000	0.000	0.000	0.000
224	A	229	GLY	0	0.045	0.020	21.376	0.011	0.011	0.000	0.000	0.000	0.000
225	A	230	LEU	0	0.022	0.012	22.889	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	231	SER	0	0.051	0.035	24.781	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	232	PRO	0	0.039	-0.004	26.834	0.012	0.012	0.000	0.000	0.000	0.000
228	A	233	ARG	1	0.736	0.868	27.774	-0.156	-0.156	0.000	0.000	0.000	0.000
229	A	234	GLY	0	0.050	0.019	26.684	0.009	0.009	0.000	0.000	0.000	0.000
230	A	235	ARG	1	0.802	0.884	22.143	-0.173	-0.173	0.000	0.000	0.000	0.000
231	A	236	ARG	1	0.961	0.990	23.227	-0.138	-0.138	0.000	0.000	0.000	0.000
232	A	237	PHE	0	-0.048	-0.005	24.777	0.014	0.014	0.000	0.000	0.000	0.000
233	A	238	ALA	0	0.020	0.002	20.112	0.012	0.012	0.000	0.000	0.000	0.000
234	A	239	GLY	0	0.051	0.028	20.564	0.023	0.023	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.775	0.872	20.862	-0.193	-0.193	0.000	0.000	0.000	0.000
236	A	241	TRP	0	-0.060	-0.059	22.188	0.018	0.018	0.000	0.000	0.000	0.000
237	A	242	ALA	0	-0.032	0.002	18.300	0.014	0.014	0.000	0.000	0.000	0.000
238	A	243	GLU	-1	-0.757	-0.828	15.471	0.483	0.483	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.037	0.039	13.759	0.065	0.065	0.000	0.000	0.000	0.000
240	A	245	VAL	0	-0.027	-0.030	14.483	-0.048	-0.048	0.000	0.000	0.000	0.000
241	A	246	PHE	0	-0.009	0.017	15.462	0.010	0.010	0.000	0.000	0.000	0.000
242	A	247	SER	0	0.023	0.003	17.227	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	248	VAL	0	0.018	0.005	18.291	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	249	SER	0	-0.018	-0.019	19.156	0.011	0.011	0.000	0.000	0.000	0.000
245	A	250	PRO	0	0.040	0.032	20.007	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	251	ASN	0	-0.005	-0.022	20.389	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	252	LEU	0	0.083	0.027	15.270	0.025	0.025	0.000	0.000	0.000	0.000
248	A	253	ASP	-1	-0.911	-0.935	18.332	0.109	0.109	0.000	0.000	0.000	0.000
249	A	254	ILE	0	0.003	-0.017	20.500	0.027	0.027	0.000	0.000	0.000	0.000
250	A	255	MET	0	-0.056	-0.002	15.906	0.025	0.025	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.960	0.981	15.534	-0.167	-0.167	0.000	0.000	0.000	0.000
252	A	257	ALA	0	-0.043	-0.010	17.100	0.030	0.030	0.000	0.000	0.000	0.000
253	A	258	VAL	0	0.001	-0.011	18.227	0.016	0.016	0.000	0.000	0.000	0.000
254	A	259	TYR	0	-0.021	-0.023	9.254	-0.046	-0.046	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.008	-0.025	15.851	0.029	0.029	0.000	0.000	0.000	0.000
256	A	261	ASP	-1	-0.808	-0.877	17.372	0.221	0.221	0.000	0.000	0.000	0.000
257	A	262	ILE	0	-0.016	0.002	16.252	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	263	LYS	1	0.842	0.915	10.349	-0.839	-0.839	0.000	0.000	0.000	0.000
259	A	264	ALA	0	0.002	0.007	16.483	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	265	HIS	0	-0.072	-0.050	20.025	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	266	VAL	0	-0.035	-0.016	16.238	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	267	ALA	0	-0.007	0.005	18.488	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	268	ALA	0	-0.062	-0.036	20.022	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	269	ALA	0	-0.057	-0.019	22.191	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	270	GLY	0	-0.047	-0.013	22.793	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	271	ARG	1	0.788	0.883	18.009	-0.391	-0.391	0.000	0.000	0.000	0.000
267	A	272	ASP	-1	-0.811	-0.914	13.751	0.586	0.586	0.000	0.000	0.000	0.000
268	A	273	PRO	0	-0.019	-0.023	14.108	0.023	0.023	0.000	0.000	0.000	0.000
269	A	274	GLU	-1	-0.845	-0.937	7.790	1.145	1.145	0.000	0.000	0.000	0.000
270	A	275	GLN	0	-0.079	-0.038	9.948	0.028	0.028	0.000	0.000	0.000	0.000
271	A	276	THR	0	-0.029	-0.021	12.457	-0.050	-0.050	0.000	0.000	0.000	0.000
272	A	277	LYS	1	0.802	0.921	6.722	-1.099	-1.099	0.000	0.000	0.000	0.000
273	A	278	VAL	0	-0.014	-0.011	10.977	-0.108	-0.108	0.000	0.000	0.000	0.000
274	A	279	PHE	0	0.017	0.002	10.615	0.059	0.059	0.000	0.000	0.000	0.000
275	A	280	THR	0	0.010	-0.010	13.209	-0.029	-0.029	0.000	0.000	0.000	0.000
276	A	281	ALA	0	-0.021	-0.012	14.655	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.005	0.004	14.867	0.001	0.001	0.000	0.000	0.000	0.000
278	A	283	MET	0	-0.036	-0.006	17.681	0.007	0.007	0.000	0.000	0.000	0.000
279	A	284	PRO	0	-0.017	0.008	16.384	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	285	VAL	0	0.007	-0.003	19.273	0.020	0.020	0.000	0.000	0.000	0.000
281	A	286	LEU	0	0.024	0.021	17.482	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	287	GLY	0	0.023	0.007	21.521	0.037	0.037	0.000	0.000	0.000	0.000
283	A	288	GLU	-1	-0.890	-0.940	22.687	-0.237	-0.237	0.000	0.000	0.000	0.000
284	A	289	THR	0	-0.034	-0.022	24.336	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	290	GLU	-1	-0.742	-0.853	23.549	-0.201	-0.201	0.000	0.000	0.000	0.000
286	A	291	GLN	0	-0.083	-0.044	25.413	0.008	0.008	0.000	0.000	0.000	0.000
287	A	292	VAL	0	0.066	0.025	27.308	0.013	0.013	0.000	0.000	0.000	0.000
288	A	293	ALA	0	0.028	0.032	23.883	0.016	0.016	0.000	0.000	0.000	0.000
289	A	294	ARG	1	0.840	0.901	25.906	0.183	0.183	0.000	0.000	0.000	0.000
290	A	295	GLU	-1	-0.850	-0.909	27.962	-0.105	-0.105	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.722	0.812	23.784	0.167	0.167	0.000	0.000	0.000	0.000
292	A	297	LEU	0	-0.043	-0.020	25.159	0.011	0.011	0.000	0.000	0.000	0.000
293	A	298	GLU	-1	-0.958	-0.974	28.043	-0.058	-0.058	0.000	0.000	0.000	0.000
294	A	299	TYR	0	0.022	0.007	30.723	0.011	0.011	0.000	0.000	0.000	0.000
295	A	300	LEU	0	-0.003	0.017	26.370	0.010	0.010	0.000	0.000	0.000	0.000
296	A	301	ASN	0	0.059	0.010	28.316	0.012	0.012	0.000	0.000	0.000	0.000
297	A	302	SER	0	-0.094	-0.055	31.785	0.009	0.009	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.038	-0.004	32.067	0.005	0.005	0.000	0.000	0.000	0.000
299	A	304	VAL	0	-0.044	-0.004	32.295	0.006	0.006	0.000	0.000	0.000	0.000
300	A	305	HIS	0	0.041	0.022	35.301	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	306	PRO	0	0.004	-0.011	38.051	0.003	0.003	0.000	0.000	0.000	0.000
302	A	307	GLU	-1	-0.864	-0.947	39.233	0.014	0.014	0.000	0.000	0.000	0.000
303	A	308	VAL	0	0.022	0.026	36.203	0.004	0.004	0.000	0.000	0.000	0.000
304	A	309	GLY	0	0.048	0.023	34.871	0.005	0.005	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.020	-0.004	35.811	0.005	0.005	0.000	0.000	0.000	0.000
306	A	311	SER	0	0.007	0.007	38.306	0.003	0.003	0.000	0.000	0.000	0.000
307	A	312	THR	0	0.021	0.000	32.146	0.005	0.005	0.000	0.000	0.000	0.000
308	A	313	LEU	0	-0.028	-0.001	34.417	0.006	0.006	0.000	0.000	0.000	0.000
309	A	314	SER	0	-0.089	-0.035	35.769	0.004	0.004	0.000	0.000	0.000	0.000
310	A	315	SER	0	-0.028	-0.041	35.752	0.004	0.004	0.000	0.000	0.000	0.000
311	A	316	HIS	0	-0.031	-0.012	30.016	0.003	0.003	0.000	0.000	0.000	0.000
312	A	317	SER	0	-0.049	-0.048	34.314	0.004	0.004	0.000	0.000	0.000	0.000
313	A	318	GLY	0	-0.045	-0.006	36.601	0.002	0.002	0.000	0.000	0.000	0.000
314	A	319	LEU	0	-0.017	-0.029	39.132	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	320	ASN	0	0.026	0.032	41.606	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	321	LEU	0	-0.042	-0.033	39.854	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	322	SER	0	0.036	0.015	43.883	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	323	LYS	1	0.870	0.954	46.085	-0.030	-0.030	0.000	0.000	0.000	0.000
319	A	324	TYR	0	-0.080	-0.064	46.124	0.000	0.000	0.000	0.000	0.000	0.000
320	A	325	PRO	0	0.061	0.040	47.971	0.000	0.000	0.000	0.000	0.000	0.000
321	A	326	LEU	0	0.028	0.012	43.951	0.000	0.000	0.000	0.000	0.000	0.000
322	A	327	ASP	-1	-0.912	-0.964	45.690	0.003	0.003	0.000	0.000	0.000	0.000
323	A	328	THR	0	-0.056	-0.041	47.130	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	329	LYS	1	0.793	0.893	45.308	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	330	PHE	0	0.054	0.025	40.107	0.002	0.002	0.000	0.000	0.000	0.000
326	A	331	SER	0	-0.015	-0.040	43.769	0.002	0.002	0.000	0.000	0.000	0.000
327	A	332	ASP	-1	-0.820	-0.915	45.755	0.010	0.010	0.000	0.000	0.000	0.000
328	A	333	ILE	0	-0.014	0.002	44.089	0.001	0.001	0.000	0.000	0.000	0.000
329	A	334	VAL	0	-0.080	-0.042	43.133	0.002	0.002	0.000	0.000	0.000	0.000
330	A	335	ALA	0	-0.037	0.001	46.145	0.001	0.001	0.000	0.000	0.000	0.000
331	A	336	ASP	-1	-0.877	-0.913	49.843	0.025	0.025	0.000	0.000	0.000	0.000
332	A	337	LEU	0	-0.048	-0.015	47.530	0.002	0.002	0.000	0.000	0.000	0.000
333	A	338	GLY	0	-0.028	-0.016	48.441	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	339	ASP	-1	-0.819	-0.932	45.289	0.033	0.033	0.000	0.000	0.000	0.000
335	A	340	ARG	1	0.909	0.966	43.557	-0.048	-0.048	0.000	0.000	0.000	0.000
336	A	341	HIS	0	-0.087	-0.051	43.543	0.005	0.005	0.000	0.000	0.000	0.000
337	A	342	VAL	0	0.077	0.036	41.684	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	343	PRO	0	0.015	0.028	37.742	0.002	0.002	0.000	0.000	0.000	0.000
339	A	344	THR	0	0.037	-0.007	35.449	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	345	MET	0	-0.023	0.012	31.747	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	346	LEU	0	0.068	0.030	33.716	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	347	GLN	0	-0.022	-0.006	36.324	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	348	MET	0	-0.040	-0.013	30.558	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	349	PHE	0	-0.002	0.013	30.786	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	350	SER	0	0.005	-0.013	33.001	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	351	ALA	0	0.018	0.031	35.037	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	352	VAL	0	-0.012	-0.025	28.897	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	353	ALA	0	-0.018	-0.005	31.880	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	354	GLY	0	0.015	0.010	32.819	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	355	GLY	0	-0.024	-0.003	34.074	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	356	GLY	0	-0.038	-0.019	34.874	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	357	ALA	0	-0.057	-0.022	38.223	0.000	0.000	0.000	0.000	0.000	0.000
353	A	358	ASP	-1	-0.790	-0.880	39.745	0.010	0.010	0.000	0.000	0.000	0.000
354	A	359	LEU	0	-0.031	-0.020	36.762	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	360	THR	0	0.032	0.011	41.427	0.002	0.002	0.000	0.000	0.000	0.000
356	A	361	LEU	0	0.034	0.029	41.452	0.000	0.000	0.000	0.000	0.000	0.000
357	A	362	ALA	0	0.037	0.019	40.698	0.001	0.001	0.000	0.000	0.000	0.000
358	A	363	GLU	-1	-0.770	-0.855	37.919	-0.017	-0.017	0.000	0.000	0.000	0.000
359	A	364	LEU	0	-0.029	0.009	36.190	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	365	GLY	0	0.049	0.018	35.793	0.002	0.002	0.000	0.000	0.000	0.000
361	A	366	ARG	1	0.853	0.903	34.070	0.023	0.023	0.000	0.000	0.000	0.000
362	A	367	ARG	1	0.777	0.859	32.719	0.013	0.013	0.000	0.000	0.000	0.000
363	A	368	TYR	0	-0.045	-0.048	31.060	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	369	GLY	0	0.061	0.015	31.054	0.005	0.005	0.000	0.000	0.000	0.000
365	A	370	THR	0	-0.114	-0.030	28.237	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	371	ASN	0	-0.005	0.003	25.192	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	372	VAL	0	0.003	-0.004	26.113	0.002	0.002	0.000	0.000	0.000	0.000
368	A	373	GLY	0	0.056	0.022	28.375	0.010	0.010	0.000	0.000	0.000	0.000
369	A	374	PHE	0	-0.055	-0.043	24.848	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	375	VAL	0	0.002	-0.005	20.697	0.010	0.010	0.000	0.000	0.000	0.000
371	A	376	PRO	0	-0.010	0.010	18.684	-0.016	-0.016	0.000	0.000	0.000	0.000
372	A	377	GLN	0	0.049	0.012	20.604	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	378	TRP	0	-0.044	-0.017	13.618	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	379	ALA	0	0.034	0.018	20.519	-0.015	-0.015	0.000	0.000	0.000	0.000
375	A	380	GLY	0	0.019	0.004	20.252	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	381	THR	0	-0.029	-0.027	19.503	0.015	0.015	0.000	0.000	0.000	0.000
377	A	382	ALA	0	0.048	0.025	16.520	0.009	0.009	0.000	0.000	0.000	0.000
378	A	383	GLU	-1	-0.832	-0.911	15.072	-0.958	-0.958	0.000	0.000	0.000	0.000
379	A	384	GLN	0	0.008	-0.010	15.141	-0.044	-0.044	0.000	0.000	0.000	0.000
380	A	385	ILE	0	-0.018	0.000	14.397	0.024	0.024	0.000	0.000	0.000	0.000
381	A	386	ALA	0	0.049	0.017	11.206	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	387	ASP	-1	-0.858	-0.916	11.042	-0.761	-0.761	0.000	0.000	0.000	0.000
383	A	388	GLN	0	-0.057	-0.024	12.265	0.036	0.036	0.000	0.000	0.000	0.000
384	A	389	LEU	0	-0.004	0.010	9.522	0.117	0.117	0.000	0.000	0.000	0.000
385	A	390	ILE	0	0.046	0.020	7.036	0.123	0.123	0.000	0.000	0.000	0.000
386	A	391	SER	0	0.016	0.018	8.739	0.287	0.287	0.000	0.000	0.000	0.000
387	A	392	HIS	0	-0.039	-0.042	11.528	0.189	0.189	0.000	0.000	0.000	0.000
388	A	393	PHE	0	-0.013	0.002	3.036	-2.036	-0.650	0.416	-0.817	-0.984	0.008
389	A	394	GLU	-1	-0.922	-0.969	7.527	-0.156	-0.156	0.000	0.000	0.000	0.000
390	A	395	ALA	0	-0.112	-0.041	9.250	-0.019	-0.019	0.000	0.000	0.000	0.000
391	A	396	GLY	0	0.014	-0.001	10.749	-0.096	-0.096	0.000	0.000	0.000	0.000
392	A	397	ALA	0	-0.041	-0.017	11.853	-0.039	-0.039	0.000	0.000	0.000	0.000
393	A	398	ALA	0	-0.031	-0.030	10.774	-0.100	-0.100	0.000	0.000	0.000	0.000
394	A	399	ASP	-1	-0.711	-0.814	7.276	1.392	1.392	0.000	0.000	0.000	0.000
395	A	400	GLY	0	0.031	0.012	6.664	-0.067	-0.067	0.000	0.000	0.000	0.000
396	A	401	PHE	0	-0.032	-0.016	8.507	0.096	0.096	0.000	0.000	0.000	0.000
397	A	402	ILE	0	-0.039	-0.016	11.844	-0.029	-0.029	0.000	0.000	0.000	0.000
398	A	403	ILE	0	0.001	-0.003	12.730	-0.029	-0.029	0.000	0.000	0.000	0.000
399	A	404	SER	0	-0.022	-0.031	16.202	0.023	0.023	0.000	0.000	0.000	0.000
400	A	405	PRO	0	-0.002	-0.004	20.011	-0.028	-0.028	0.000	0.000	0.000	0.000
401	A	406	ALA	0	0.028	0.004	21.882	0.012	0.012	0.000	0.000	0.000	0.000
402	A	407	TYR	0	-0.049	-0.055	24.368	0.015	0.015	0.000	0.000	0.000	0.000
403	A	408	LEU	0	-0.016	0.028	22.492	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	409	PRO	0	0.040	-0.011	24.081	0.001	0.001	0.000	0.000	0.000	0.000
405	A	410	GLY	0	0.053	0.011	22.764	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	411	ILE	0	-0.012	0.030	20.003	-0.013	-0.013	0.000	0.000	0.000	0.000
407	A	412	TYR	0	-0.001	-0.031	17.248	-0.013	-0.013	0.000	0.000	0.000	0.000
408	A	413	GLU	-1	-0.759	-0.835	18.005	-0.053	-0.053	0.000	0.000	0.000	0.000
409	A	414	GLU	-1	-0.765	-0.833	18.952	-0.179	-0.179	0.000	0.000	0.000	0.000
410	A	415	PHE	0	0.025	-0.012	11.743	-0.046	-0.046	0.000	0.000	0.000	0.000
411	A	416	VAL	0	-0.030	-0.015	13.989	-0.087	-0.087	0.000	0.000	0.000	0.000
412	A	417	ASP	-1	-0.854	-0.912	14.584	-0.230	-0.230	0.000	0.000	0.000	0.000
413	A	418	GLN	0	-0.037	-0.028	16.342	-0.074	-0.074	0.000	0.000	0.000	0.000
414	A	419	VAL	0	0.008	-0.004	11.867	-0.076	-0.076	0.000	0.000	0.000	0.000
415	A	420	VAL	0	-0.010	0.009	9.383	-0.198	-0.198	0.000	0.000	0.000	0.000
416	A	421	PRO	0	0.046	0.036	9.536	-0.318	-0.318	0.000	0.000	0.000	0.000
417	A	422	LEU	0	-0.015	0.009	10.354	-0.286	-0.286	0.000	0.000	0.000	0.000
418	A	423	LEU	0	-0.012	-0.017	6.791	-0.295	-0.295	0.000	0.000	0.000	0.000
419	A	424	GLN	0	-0.066	-0.033	5.902	-1.102	-1.102	0.000	0.000	0.000	0.000
420	A	425	GLN	0	-0.060	-0.039	5.950	-0.881	-0.881	0.000	0.000	0.000	0.000
421	A	426	ARG	1	0.775	0.863	7.557	1.239	1.239	0.000	0.000	0.000	0.000
422	A	427	GLY	0	0.001	0.017	3.564	0.229	0.656	0.003	-0.158	-0.273	0.000
423	A	428	VAL	0	-0.018	-0.010	1.944	-15.644	-15.810	7.793	-3.252	-4.374	-0.046
424	A	429	PHE	0	-0.022	-0.019	2.503	-2.476	-1.978	3.999	-1.569	-2.929	-0.018
425	A	430	ARG	1	0.885	0.914	2.920	-2.612	-1.297	0.214	0.113	-1.642	0.000
426	A	431	THR	0	0.017	0.012	4.131	-2.399	-2.201	0.008	-0.069	-0.137	0.000
427	A	432	GLU	-1	-0.831	-0.902	6.647	0.276	0.276	0.000	0.000	0.000	0.000
428	A	433	TYR	0	-0.074	-0.059	6.828	0.938	0.938	0.000	0.000	0.000	0.000
429	A	434	GLU	-1	-0.949	-0.961	6.346	3.207	3.207	0.000	0.000	0.000	0.000
430	A	435	GLY	0	0.046	0.032	8.506	-0.425	-0.425	0.000	0.000	0.000	0.000
431	A	436	THR	0	-0.139	-0.088	11.337	-0.132	-0.132	0.000	0.000	0.000	0.000
432	A	437	THR	0	-0.023	-0.041	14.328	-0.082	-0.082	0.000	0.000	0.000	0.000
433	A	438	LEU	0	0.008	-0.003	12.817	0.152	0.152	0.000	0.000	0.000	0.000
434	A	439	ARG	1	0.746	0.841	12.482	-0.463	-0.463	0.000	0.000	0.000	0.000
435	A	440	GLU	-1	-0.750	-0.831	10.948	1.097	1.097	0.000	0.000	0.000	0.000
436	A	441	HIS	0	-0.084	-0.028	8.413	0.634	0.634	0.000	0.000	0.000	0.000
437	A	442	LEU	0	-0.030	-0.021	7.440	0.196	0.196	0.000	0.000	0.000	0.000
438	A	443	GLY	0	0.016	0.022	8.503	-0.049	-0.049	0.000	0.000	0.000	0.000
439	A	444	LEU	0	-0.063	-0.042	9.375	-0.171	-0.171	0.000	0.000	0.000	0.000
440	A	445	ALA	0	0.018	0.007	12.862	0.025	0.025	0.000	0.000	0.000	0.000
441	A	446	HIS	0	-0.075	-0.029	15.874	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)