FMO DATABASE

FMODB ID: 852VY

Calculation Name: 3NCY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NCY

Chain ID: A

ChEMBL ID:

UniProt ID: P60066

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	432
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7132732.739426
FMO2-HF: Nuclear repulsion	6972478.934042
FMO2-HF: Total energy	-160253.805384
FMO2-MP2: Total energy	-160716.740588

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:10:VAL)

Summations of interaction energy for fragment #1(A:10:VAL)

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.
1.646	-27.174	29.641	18.087	-18.907	-0.035

Interaction energy analysis for fragmet #1(A:10:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : 0.057

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	12	LEU	0	0.078	0.010	2.305	19.286	-3.560	0.113	24.949	-2.217	-0.032
4	A	13	ILE	0	0.049	0.019	5.300	-0.253	-0.200	-0.001	-0.002	-0.050	0.000
5	A	14	PRO	0	0.001	0.001	4.082	0.055	0.385	0.000	-0.104	-0.226	0.000
6	A	15	VAL	0	0.003	0.006	2.427	-0.733	-0.029	0.890	-0.534	-1.060	-0.002
7	A	16	THR	0	0.022	-0.012	5.162	0.813	0.853	-0.001	-0.002	-0.036	0.000
8	A	17	LEU	0	-0.005	0.022	8.319	0.310	0.310	0.000	0.000	0.000	0.000
9	A	18	MET	0	0.006	0.017	6.562	0.309	0.309	0.000	0.000	0.000	0.000
10	A	19	VAL	0	-0.053	-0.039	8.409	0.282	0.282	0.000	0.000	0.000	0.000
11	A	20	SER	0	0.053	0.031	10.868	0.098	0.098	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.001	-0.010	12.442	0.111	0.111	0.000	0.000	0.000	0.000
13	A	22	ASN	0	-0.026	-0.016	11.877	0.014	0.014	0.000	0.000	0.000	0.000
14	A	23	ILE	0	-0.069	0.028	14.649	0.077	0.077	0.000	0.000	0.000	0.000
15	A	24	MET	0	-0.060	-0.018	17.091	0.035	0.035	0.000	0.000	0.000	0.000
16	A	25	GLY	0	0.024	0.024	19.073	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	26	SER	0	0.016	-0.014	19.924	0.037	0.037	0.000	0.000	0.000	0.000
18	A	27	GLY	0	-0.011	0.002	22.211	0.016	0.016	0.000	0.000	0.000	0.000
19	A	28	VAL	0	0.006	-0.002	23.387	0.008	0.008	0.000	0.000	0.000	0.000
20	A	29	PHE	0	0.033	0.012	25.842	0.015	0.015	0.000	0.000	0.000	0.000
21	A	30	LEU	0	-0.019	-0.002	24.923	0.015	0.015	0.000	0.000	0.000	0.000
22	A	31	LEU	0	0.050	0.010	27.579	0.015	0.015	0.000	0.000	0.000	0.000
23	A	32	PRO	0	0.016	0.010	30.631	0.011	0.011	0.000	0.000	0.000	0.000
24	A	33	ALA	0	-0.007	0.004	31.368	0.009	0.009	0.000	0.000	0.000	0.000
25	A	34	ASN	0	-0.036	-0.025	31.423	0.007	0.007	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.031	-0.005	33.365	0.006	0.006	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.008	0.013	36.165	0.007	0.007	0.000	0.000	0.000	0.000
28	A	37	ALA	0	-0.002	-0.003	36.990	0.007	0.007	0.000	0.000	0.000	0.000
29	A	38	THR	0	0.035	0.011	37.831	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	39	GLY	0	0.117	-0.003	36.039	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	40	GLY	0	-0.106	-0.066	36.226	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	41	ILE	0	0.039	0.025	37.818	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	42	ALA	0	0.040	0.024	33.947	0.001	0.001	0.000	0.000	0.000	0.000
34	A	43	ILE	0	0.053	0.012	31.799	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	44	TYR	0	-0.085	-0.020	33.149	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	45	GLY	0	0.035	0.011	33.369	0.008	0.008	0.000	0.000	0.000	0.000
37	A	46	TRP	0	0.045	0.005	25.294	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	47	LEU	0	0.018	0.023	28.333	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	48	VAL	0	0.041	0.022	29.025	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	49	THR	0	0.005	0.022	25.560	0.004	0.004	0.000	0.000	0.000	0.000
41	A	50	ILE	0	0.022	0.008	23.743	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	51	ILE	0	-0.008	0.001	24.386	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	52	GLY	0	0.019	-0.003	25.599	0.000	0.000	0.000	0.000	0.000	0.000
44	A	53	ALA	0	0.021	-0.005	21.832	0.004	0.004	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.006	0.001	19.975	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	55	ALA	0	-0.011	0.020	21.047	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	56	LEU	0	0.064	0.010	19.931	0.014	0.014	0.000	0.000	0.000	0.000
48	A	57	SER	0	-0.078	-0.047	16.742	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	58	MET	0	-0.009	-0.010	16.872	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	59	VAL	0	0.015	0.002	18.564	0.014	0.014	0.000	0.000	0.000	0.000
51	A	60	TYR	0	0.046	0.004	14.905	0.017	0.017	0.000	0.000	0.000	0.000
52	A	61	ALA	0	-0.001	0.019	14.115	0.021	0.021	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.891	0.959	15.156	0.082	0.082	0.000	0.000	0.000	0.000
54	A	63	MET	0	0.004	0.021	17.406	0.030	0.030	0.000	0.000	0.000	0.000
55	A	64	SER	0	0.003	0.003	12.148	0.030	0.030	0.000	0.000	0.000	0.000
56	A	65	SER	0	-0.106	-0.076	13.549	0.056	0.056	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.074	-0.046	15.131	0.031	0.031	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.858	-0.929	16.191	0.348	0.348	0.000	0.000	0.000	0.000
59	A	68	PRO	0	-0.033	-0.014	10.940	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.004	0.005	12.647	0.084	0.084	0.000	0.000	0.000	0.000
61	A	70	PRO	0	-0.050	-0.008	11.809	0.072	0.072	0.000	0.000	0.000	0.000
62	A	71	GLY	0	0.096	0.021	11.581	0.171	0.171	0.000	0.000	0.000	0.000
63	A	72	GLY	0	-0.075	-0.046	13.740	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	73	SER	0	0.117	0.046	14.600	0.005	0.005	0.000	0.000	0.000	0.000
65	A	74	TYR	0	0.006	0.044	17.610	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.042	0.017	16.951	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	76	TYR	0	0.004	-0.001	14.065	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	77	ALA	0	0.047	0.016	20.144	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	78	ARG	1	0.917	0.966	21.865	-0.277	-0.277	0.000	0.000	0.000	0.000
70	A	79	ARG	1	0.803	0.908	18.912	-0.260	-0.260	0.000	0.000	0.000	0.000
71	A	80	CYS	0	-0.041	-0.003	24.165	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	81	PHE	0	0.031	0.006	26.080	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.020	0.025	27.153	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	83	PRO	0	-0.014	-0.014	26.641	0.010	0.010	0.000	0.000	0.000	0.000
75	A	84	PHE	0	0.039	0.028	27.307	0.006	0.006	0.000	0.000	0.000	0.000
76	A	85	LEU	0	0.086	0.032	27.338	0.004	0.004	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.032	0.043	23.762	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	87	TYR	0	0.024	-0.010	23.630	0.008	0.008	0.000	0.000	0.000	0.000
79	A	88	GLN	0	0.005	-0.009	25.214	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	89	THR	0	-0.031	-0.034	20.933	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	90	ASN	0	0.025	0.011	20.275	0.012	0.012	0.000	0.000	0.000	0.000
82	A	91	VAL	0	-0.016	0.011	21.660	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	92	LEU	0	0.001	-0.001	23.793	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	93	TYR	0	-0.013	-0.036	15.076	0.011	0.011	0.000	0.000	0.000	0.000
85	A	94	TRP	0	0.000	-0.004	18.828	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.038	-0.028	20.481	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	96	ALA	0	0.009	-0.001	21.318	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	97	CYS	0	-0.099	-0.016	17.177	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	98	TRP	0	0.037	0.004	19.133	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	99	ILE	0	-0.023	-0.021	20.837	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.035	0.028	22.147	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	101	ASN	0	0.007	-0.014	17.330	-0.044	-0.044	0.000	0.000	0.000	0.000
93	A	102	ILE	0	-0.017	-0.003	21.358	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.020	0.011	24.837	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	104	MET	0	-0.001	-0.005	17.970	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	105	VAL	0	-0.015	0.001	22.065	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	106	VAL	0	0.006	0.011	23.939	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	107	ILE	0	-0.001	0.001	25.096	0.000	0.000	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.041	0.017	23.327	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	109	VAL	0	0.026	-0.010	24.150	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	110	GLY	0	-0.025	0.001	26.603	0.004	0.004	0.000	0.000	0.000	0.000
102	A	111	TYR	0	0.000	-0.014	25.935	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.054	-0.021	24.298	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	113	SER	0	-0.094	-0.035	28.417	0.008	0.008	0.000	0.000	0.000	0.000
105	A	114	TYR	0	-0.023	-0.006	31.131	0.012	0.012	0.000	0.000	0.000	0.000
106	A	115	PHE	0	-0.010	-0.010	31.491	0.005	0.005	0.000	0.000	0.000	0.000
107	A	116	PHE	0	-0.041	0.007	32.703	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	117	PRO	0	0.000	-0.005	34.617	0.005	0.005	0.000	0.000	0.000	0.000
109	A	118	ILE	0	0.032	-0.014	30.351	0.007	0.007	0.000	0.000	0.000	0.000
110	A	119	LEU	0	-0.012	-0.007	33.874	0.008	0.008	0.000	0.000	0.000	0.000
111	A	120	LYS	1	0.997	0.985	34.114	0.070	0.070	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.866	-0.913	35.968	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	122	PRO	0	0.085	0.029	36.133	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	123	LEU	0	-0.025	-0.029	35.138	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	124	VAL	0	0.006	0.012	34.397	0.004	0.004	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.029	0.009	29.603	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	126	THR	0	0.008	-0.001	30.162	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	127	LEU	0	0.016	0.007	30.059	0.005	0.005	0.000	0.000	0.000	0.000
119	A	128	THR	0	0.019	0.004	28.090	0.002	0.002	0.000	0.000	0.000	0.000
120	A	129	CYS	0	-0.010	0.021	25.700	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	130	VAL	0	0.043	0.018	24.646	0.001	0.001	0.000	0.000	0.000	0.000
122	A	131	ALA	0	-0.033	-0.014	24.854	0.011	0.011	0.000	0.000	0.000	0.000
123	A	132	VAL	0	0.027	-0.004	20.702	0.006	0.006	0.000	0.000	0.000	0.000
124	A	133	LEU	0	0.027	0.011	20.410	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	134	TRP	0	-0.017	-0.017	19.598	0.018	0.018	0.000	0.000	0.000	0.000
126	A	135	ILE	0	-0.004	0.018	18.579	0.023	0.023	0.000	0.000	0.000	0.000
127	A	136	PHE	0	0.000	-0.015	14.357	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	137	VAL	0	-0.054	-0.019	15.106	0.032	0.032	0.000	0.000	0.000	0.000
129	A	138	LEU	0	-0.016	-0.016	16.060	0.070	0.070	0.000	0.000	0.000	0.000
130	A	139	LEU	0	-0.004	0.000	12.793	0.056	0.056	0.000	0.000	0.000	0.000
131	A	140	ASN	0	-0.011	-0.002	10.301	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	141	ILE	0	-0.071	-0.017	11.069	0.198	0.198	0.000	0.000	0.000	0.000
133	A	142	VAL	0	0.000	-0.008	12.017	0.095	0.095	0.000	0.000	0.000	0.000
134	A	143	GLY	0	0.079	0.025	8.582	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	144	PRO	0	0.021	0.018	4.631	-0.246	-0.180	-0.001	-0.004	-0.060	0.000
136	A	145	LYS	1	0.967	0.975	2.186	-5.217	-5.296	2.871	-0.522	-2.270	0.004
137	A	146	MET	0	0.010	0.007	4.448	-0.940	-0.901	-0.001	-0.014	-0.024	0.000
138	A	147	ILE	0	0.056	0.040	7.650	-0.206	-0.206	0.000	0.000	0.000	0.000
139	A	148	THR	0	-0.016	-0.014	3.713	-0.734	-0.541	0.000	-0.033	-0.160	0.000
140	A	149	ARG	1	0.904	0.962	6.469	0.416	0.416	0.000	0.000	0.000	0.000
141	A	150	VAL	0	0.048	0.031	8.624	0.060	0.060	0.000	0.000	0.000	0.000
142	A	151	GLN	0	0.029	0.025	9.355	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	152	ALA	0	-0.014	0.001	8.284	0.081	0.081	0.000	0.000	0.000	0.000
144	A	153	VAL	0	-0.014	-0.005	10.288	0.124	0.124	0.000	0.000	0.000	0.000
145	A	154	ALA	0	0.015	-0.005	13.501	0.082	0.082	0.000	0.000	0.000	0.000
146	A	155	THR	0	-0.026	-0.040	12.347	0.042	0.042	0.000	0.000	0.000	0.000
147	A	156	VAL	0	0.013	0.018	13.691	0.056	0.056	0.000	0.000	0.000	0.000
148	A	157	LEU	0	-0.023	-0.014	16.161	0.081	0.081	0.000	0.000	0.000	0.000
149	A	158	ALA	0	-0.014	-0.004	18.241	0.048	0.048	0.000	0.000	0.000	0.000
150	A	159	LEU	0	0.010	0.003	17.074	0.034	0.034	0.000	0.000	0.000	0.000
151	A	160	VAL	0	-0.002	0.012	20.052	0.031	0.031	0.000	0.000	0.000	0.000
152	A	161	PRO	0	0.008	-0.004	22.511	0.026	0.026	0.000	0.000	0.000	0.000
153	A	162	ILE	0	0.014	-0.005	21.727	0.015	0.015	0.000	0.000	0.000	0.000
154	A	163	VAL	0	-0.056	-0.021	21.559	0.008	0.008	0.000	0.000	0.000	0.000
155	A	164	GLY	0	0.005	0.009	23.668	0.012	0.012	0.000	0.000	0.000	0.000
156	A	165	ILE	0	-0.063	-0.028	26.787	0.027	0.027	0.000	0.000	0.000	0.000
157	A	166	ALA	0	0.040	-0.028	27.908	0.001	0.001	0.000	0.000	0.000	0.000
158	A	167	VAL	0	-0.077	-0.019	29.414	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	168	PHE	0	0.043	0.039	30.199	0.002	0.002	0.000	0.000	0.000	0.000
160	A	169	GLY	0	-0.062	0.003	34.422	0.008	0.008	0.000	0.000	0.000	0.000
161	A	170	TRP	0	0.113	0.019	37.961	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	PHE	0	-0.080	-0.038	37.217	0.005	0.005	0.000	0.000	0.000	0.000
163	A	172	TRP	0	0.050	0.016	39.573	0.004	0.004	0.000	0.000	0.000	0.000
164	A	173	PHE	0	-0.012	-0.005	42.292	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	174	LYS	1	0.936	0.990	36.768	0.145	0.145	0.000	0.000	0.000	0.000
166	A	175	GLY	0	0.029	-0.024	42.444	0.004	0.004	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.920	-0.976	40.865	-0.107	-0.107	0.000	0.000	0.000	0.000
168	A	177	THR	0	0.055	0.013	43.466	0.002	0.002	0.000	0.000	0.000	0.000
169	A	178	TYR	0	-0.002	-0.021	46.153	0.000	0.000	0.000	0.000	0.000	0.000
170	A	179	MET	0	0.000	-0.022	48.021	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	180	ALA	0	0.035	0.018	46.391	0.002	0.002	0.000	0.000	0.000	0.000
172	A	181	ALA	0	0.057	-0.038	44.434	0.002	0.002	0.000	0.000	0.000	0.000
173	A	182	TRP	0	-0.130	0.059	41.599	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	183	ASN	0	-0.115	-0.013	40.941	0.004	0.004	0.000	0.000	0.000	0.000
175	A	184	VAL	0	-0.047	-0.009	40.327	0.000	0.000	0.000	0.000	0.000	0.000
176	A	185	SER	0	0.001	0.000	42.748	0.004	0.004	0.000	0.000	0.000	0.000
177	A	186	GLY	0	0.030	0.011	44.994	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	187	MET	0	0.025	0.027	44.157	0.004	0.004	0.000	0.000	0.000	0.000
179	A	188	ASN	0	0.014	0.004	45.242	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	189	THR	0	0.089	0.025	42.281	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	190	PHE	0	0.004	0.001	39.077	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	191	GLY	0	0.040	-0.005	40.069	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	192	ALA	0	-0.027	0.006	40.768	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	193	ILE	0	0.012	0.005	36.149	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	194	GLN	0	-0.002	-0.004	35.527	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	195	SER	0	-0.026	-0.007	35.763	0.000	0.000	0.000	0.000	0.000	0.000
187	A	196	THR	0	-0.014	-0.009	32.625	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	197	LEU	0	0.014	-0.005	30.645	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	198	ASN	0	-0.028	-0.008	30.432	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	199	VAL	0	-0.001	0.012	29.250	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	200	THR	0	0.013	-0.007	27.333	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	201	LEU	0	-0.051	0.004	25.883	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	202	TRP	0	0.028	0.026	24.986	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	203	SER	0	-0.062	-0.032	23.489	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	204	PHE	0	0.040	-0.014	19.374	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	205	ILE	0	-0.002	0.012	19.459	0.003	0.003	0.000	0.000	0.000	0.000
197	A	206	GLY	0	0.078	-0.007	16.142	0.001	0.001	0.000	0.000	0.000	0.000
198	A	207	VAL	0	0.017	0.024	14.125	-0.074	-0.074	0.000	0.000	0.000	0.000
199	A	208	GLU	-1	-0.831	-0.891	13.545	-0.124	-0.124	0.000	0.000	0.000	0.000
200	A	209	SER	0	0.035	-0.007	10.249	0.061	0.061	0.000	0.000	0.000	0.000
201	A	210	ALA	0	-0.017	-0.023	7.578	0.037	0.037	0.000	0.000	0.000	0.000
202	A	211	SER	0	-0.043	-0.033	8.407	0.219	0.219	0.000	0.000	0.000	0.000
203	A	212	VAL	0	0.025	0.018	10.901	0.160	0.160	0.000	0.000	0.000	0.000
204	A	213	ALA	0	-0.017	0.014	6.128	0.166	0.166	0.000	0.000	0.000	0.000
205	A	214	ALA	0	-0.015	-0.011	6.741	0.855	0.855	0.000	0.000	0.000	0.000
206	A	215	GLY	0	0.054	0.057	8.138	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	216	VAL	0	-0.071	-0.035	3.630	0.790	1.138	0.012	-0.097	-0.263	0.000
208	A	217	VAL	0	0.029	0.027	2.206	-0.732	-1.163	4.866	-2.544	-1.892	0.002
209	A	218	LYS	1	0.864	0.897	1.762	-11.820	-19.952	20.657	-2.781	-9.743	-0.007
210	A	219	ASN	0	0.014	0.002	2.500	-1.457	-0.562	0.236	-0.225	-0.906	0.000
211	A	220	PRO	0	0.095	0.060	6.389	-0.474	-0.474	0.000	0.000	0.000	0.000
212	A	221	LYS	1	0.950	0.996	8.003	-0.315	-0.315	0.000	0.000	0.000	0.000
213	A	222	ARG	1	0.938	0.951	9.781	0.120	0.120	0.000	0.000	0.000	0.000
214	A	223	ASN	0	0.023	-0.019	5.618	-0.507	-0.507	0.000	0.000	0.000	0.000
215	A	224	VAL	0	0.064	0.036	7.025	-0.211	-0.211	0.000	0.000	0.000	0.000
216	A	225	PRO	0	-0.022	0.006	8.418	-0.085	-0.085	0.000	0.000	0.000	0.000
217	A	226	ILE	0	0.012	0.012	9.920	0.006	0.006	0.000	0.000	0.000	0.000
218	A	227	ALA	0	0.004	-0.002	7.452	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	228	THR	0	-0.058	-0.032	9.578	0.086	0.086	0.000	0.000	0.000	0.000
220	A	229	ILE	0	0.023	0.012	12.219	0.055	0.055	0.000	0.000	0.000	0.000
221	A	230	GLY	0	-0.003	0.001	12.854	0.033	0.033	0.000	0.000	0.000	0.000
222	A	231	GLY	0	0.035	0.009	12.284	0.030	0.030	0.000	0.000	0.000	0.000
223	A	232	VAL	0	0.024	0.005	13.325	0.067	0.067	0.000	0.000	0.000	0.000
224	A	233	LEU	0	0.004	-0.008	16.628	0.043	0.043	0.000	0.000	0.000	0.000
225	A	234	ILE	0	-0.014	0.004	13.714	0.022	0.022	0.000	0.000	0.000	0.000
226	A	235	ALA	0	0.049	0.008	17.194	0.037	0.037	0.000	0.000	0.000	0.000
227	A	236	ALA	0	-0.041	-0.015	18.815	0.047	0.047	0.000	0.000	0.000	0.000
228	A	237	VAL	0	0.008	0.007	21.057	0.036	0.036	0.000	0.000	0.000	0.000
229	A	238	CYS	0	-0.034	-0.019	19.734	0.017	0.017	0.000	0.000	0.000	0.000
230	A	239	TYR	0	0.009	0.008	21.235	0.018	0.018	0.000	0.000	0.000	0.000
231	A	240	VAL	0	0.013	0.020	24.738	0.024	0.024	0.000	0.000	0.000	0.000
232	A	241	LEU	0	-0.038	0.000	25.524	0.021	0.021	0.000	0.000	0.000	0.000
233	A	242	SER	0	0.036	0.034	26.070	0.002	0.002	0.000	0.000	0.000	0.000
234	A	243	THR	0	-0.048	-0.054	27.948	0.020	0.020	0.000	0.000	0.000	0.000
235	A	244	THR	0	-0.075	-0.060	30.253	0.017	0.017	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.005	0.023	30.473	0.012	0.012	0.000	0.000	0.000	0.000
237	A	246	ILE	0	0.081	0.035	30.639	0.003	0.003	0.000	0.000	0.000	0.000
238	A	247	MET	0	-0.124	0.010	34.005	0.015	0.015	0.000	0.000	0.000	0.000
239	A	248	GLY	0	-0.021	-0.018	36.255	0.008	0.008	0.000	0.000	0.000	0.000
240	A	249	MET	0	0.034	0.012	36.178	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	250	ILE	0	-0.039	-0.008	33.843	0.007	0.007	0.000	0.000	0.000	0.000
242	A	251	PRO	0	0.004	0.012	36.009	0.007	0.007	0.000	0.000	0.000	0.000
243	A	252	ASN	0	0.014	0.035	39.174	0.001	0.001	0.000	0.000	0.000	0.000
244	A	253	ALA	0	0.010	-0.033	41.248	0.002	0.002	0.000	0.000	0.000	0.000
245	A	254	ALA	0	0.070	0.017	40.333	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	255	LEU	0	-0.011	-0.012	40.745	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	256	ARG	1	0.916	0.975	41.833	0.104	0.104	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.036	0.010	35.367	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.050	-0.021	37.759	0.000	0.000	0.000	0.000	0.000	0.000
250	A	259	ALA	0	-0.021	0.008	39.396	0.003	0.003	0.000	0.000	0.000	0.000
251	A	260	SER	0	-0.035	-0.013	38.416	0.000	0.000	0.000	0.000	0.000	0.000
252	A	261	PRO	0	0.018	-0.002	33.123	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	262	PHE	0	0.045	0.009	29.082	0.002	0.002	0.000	0.000	0.000	0.000
254	A	263	GLY	0	0.025	0.005	30.912	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	264	ASP	-1	-0.871	-0.948	31.951	-0.158	-0.158	0.000	0.000	0.000	0.000
256	A	265	ALA	0	-0.070	-0.029	34.782	0.004	0.004	0.000	0.000	0.000	0.000
257	A	266	ALA	0	-0.018	-0.027	32.366	0.003	0.003	0.000	0.000	0.000	0.000
258	A	267	ARG	1	0.881	0.971	31.221	0.176	0.176	0.000	0.000	0.000	0.000
259	A	268	MET	0	-0.044	-0.023	36.093	0.008	0.008	0.000	0.000	0.000	0.000
260	A	269	ALA	0	-0.038	-0.017	38.820	0.004	0.004	0.000	0.000	0.000	0.000
261	A	270	LEU	0	0.001	-0.013	36.014	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	271	GLY	0	-0.040	0.004	37.875	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	272	ASP	-1	-0.792	-0.890	33.688	-0.196	-0.196	0.000	0.000	0.000	0.000
264	A	273	THR	0	-0.056	-0.032	35.957	0.002	0.002	0.000	0.000	0.000	0.000
265	A	274	ALA	0	0.006	-0.016	35.136	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	275	GLY	0	0.013	0.000	35.286	0.010	0.010	0.000	0.000	0.000	0.000
267	A	276	ALA	0	0.025	0.046	32.173	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	277	ILE	0	-0.018	-0.007	27.086	0.001	0.001	0.000	0.000	0.000	0.000
269	A	278	VAL	0	0.045	0.010	27.115	-0.021	-0.021	0.000	0.000	0.000	0.000
270	A	279	SER	0	0.030	-0.003	26.142	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	280	PHE	0	-0.001	0.008	26.291	0.000	0.000	0.000	0.000	0.000	0.000
272	A	281	CYS	0	-0.046	-0.001	21.695	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	282	ALA	0	0.012	-0.005	21.348	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	283	ALA	0	0.046	0.032	23.161	0.006	0.006	0.000	0.000	0.000	0.000
275	A	284	ALA	0	0.008	-0.003	18.617	0.005	0.005	0.000	0.000	0.000	0.000
276	A	285	GLY	0	-0.031	-0.025	17.531	-0.046	-0.046	0.000	0.000	0.000	0.000
277	A	286	CYS	0	-0.009	0.014	18.498	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	287	LEU	0	0.006	0.001	18.536	0.023	0.023	0.000	0.000	0.000	0.000
279	A	288	GLY	0	-0.017	-0.008	14.650	0.003	0.003	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.024	-0.016	13.199	-0.069	-0.069	0.000	0.000	0.000	0.000
281	A	290	LEU	0	0.031	0.019	14.951	0.049	0.049	0.000	0.000	0.000	0.000
282	A	291	GLY	0	0.050	0.013	13.044	0.052	0.052	0.000	0.000	0.000	0.000
283	A	292	GLY	0	0.013	0.009	10.391	0.080	0.080	0.000	0.000	0.000	0.000
284	A	293	TRP	0	0.078	0.037	11.413	0.102	0.102	0.000	0.000	0.000	0.000
285	A	294	THR	0	-0.011	-0.012	13.787	0.067	0.067	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.061	-0.028	7.182	0.143	0.143	0.000	0.000	0.000	0.000
287	A	296	LEU	0	-0.045	-0.028	10.051	0.181	0.181	0.000	0.000	0.000	0.000
288	A	297	ALA	0	0.034	0.023	12.688	0.065	0.065	0.000	0.000	0.000	0.000
289	A	298	GLY	0	0.029	-0.006	14.534	0.017	0.017	0.000	0.000	0.000	0.000
290	A	299	GLN	0	-0.050	-0.007	9.323	0.119	0.119	0.000	0.000	0.000	0.000
291	A	300	THR	0	-0.034	-0.023	13.073	0.012	0.012	0.000	0.000	0.000	0.000
292	A	301	ALA	0	-0.013	0.009	16.156	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	302	LYS	1	0.881	0.937	12.263	-1.008	-1.008	0.000	0.000	0.000	0.000
294	A	303	ALA	0	-0.039	-0.028	15.156	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	304	ALA	0	-0.003	-0.004	16.672	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	305	ALA	0	0.027	0.024	19.260	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	306	ASP	-1	-0.922	-0.980	16.338	0.645	0.645	0.000	0.000	0.000	0.000
298	A	307	ASP	-1	-0.921	-0.954	19.882	0.353	0.353	0.000	0.000	0.000	0.000
299	A	308	GLY	0	-0.044	-0.023	22.727	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	309	LEU	0	-0.079	-0.046	24.366	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	310	PHE	0	0.040	0.007	21.786	0.009	0.009	0.000	0.000	0.000	0.000
302	A	311	PRO	0	-0.003	-0.004	24.068	0.021	0.021	0.000	0.000	0.000	0.000
303	A	312	PRO	0	0.127	0.049	22.988	0.020	0.020	0.000	0.000	0.000	0.000
304	A	313	ILE	0	-0.019	-0.013	21.649	0.038	0.038	0.000	0.000	0.000	0.000
305	A	314	PHE	0	-0.045	-0.018	18.953	0.020	0.020	0.000	0.000	0.000	0.000
306	A	315	ALA	0	0.053	0.030	17.011	0.063	0.063	0.000	0.000	0.000	0.000
307	A	316	ARG	1	0.914	0.943	16.766	-0.381	-0.381	0.000	0.000	0.000	0.000
308	A	317	VAL	0	0.020	0.027	16.246	0.086	0.086	0.000	0.000	0.000	0.000
309	A	318	ASN	0	0.052	0.033	13.472	0.076	0.076	0.000	0.000	0.000	0.000
310	A	319	LYS	1	0.875	0.941	12.397	-0.678	-0.678	0.000	0.000	0.000	0.000
311	A	320	ALA	0	0.036	0.031	7.856	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	321	GLY	0	-0.026	-0.016	7.133	0.653	0.653	0.000	0.000	0.000	0.000
313	A	322	THR	0	-0.050	-0.036	9.204	-0.211	-0.211	0.000	0.000	0.000	0.000
314	A	323	PRO	0	-0.019	0.012	9.379	0.078	0.078	0.000	0.000	0.000	0.000
315	A	324	VAL	0	0.042	0.017	10.748	-0.078	-0.078	0.000	0.000	0.000	0.000
316	A	325	ALA	0	0.069	0.031	14.043	-0.048	-0.048	0.000	0.000	0.000	0.000
317	A	326	GLY	0	0.007	-0.001	17.273	-0.050	-0.050	0.000	0.000	0.000	0.000
318	A	327	LEU	0	-0.018	-0.004	13.786	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	328	LEU	0	0.032	0.006	17.124	-0.050	-0.050	0.000	0.000	0.000	0.000
320	A	329	ILE	0	-0.030	0.001	20.342	-0.031	-0.031	0.000	0.000	0.000	0.000
321	A	330	VAL	0	0.037	0.020	18.458	-0.020	-0.020	0.000	0.000	0.000	0.000
322	A	331	GLY	0	0.051	0.026	20.877	-0.029	-0.029	0.000	0.000	0.000	0.000
323	A	332	VAL	0	0.011	-0.011	22.006	-0.020	-0.020	0.000	0.000	0.000	0.000
324	A	333	LEU	0	-0.033	-0.006	24.621	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	334	MET	0	-0.033	-0.006	19.407	-0.021	-0.021	0.000	0.000	0.000	0.000
326	A	335	THR	0	0.018	0.012	24.849	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	336	ILE	0	0.015	0.019	27.424	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	337	PHE	0	-0.040	-0.038	27.909	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	338	GLN	0	0.021	0.027	27.579	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	339	PHE	0	0.019	-0.004	29.551	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	340	SER	0	-0.026	-0.006	32.842	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	341	SER	0	-0.074	-0.060	30.937	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	342	MET	0	-0.018	0.012	31.686	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	343	SER	0	-0.008	-0.004	34.799	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	344	PRO	0	-0.017	-0.006	36.933	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	345	ASN	0	0.046	0.025	38.832	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	346	ALA	0	0.023	0.015	40.046	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	347	ALA	0	-0.004	0.006	36.675	0.005	0.005	0.000	0.000	0.000	0.000
339	A	348	LYS	1	0.840	0.895	37.091	0.004	0.004	0.000	0.000	0.000	0.000
340	A	349	GLU	-1	-0.811	-0.898	36.704	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	350	PHE	0	-0.005	-0.006	31.967	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	351	GLY	0	0.018	0.009	32.230	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	352	LEU	0	0.001	0.012	33.138	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	353	VAL	0	0.041	0.028	29.629	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	354	SER	0	-0.001	-0.008	27.554	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	355	SER	0	-0.044	-0.032	27.669	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	356	VAL	0	0.010	0.006	29.279	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	357	SER	0	-0.022	-0.009	25.024	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	358	VAL	0	0.053	0.018	24.492	0.001	0.001	0.000	0.000	0.000	0.000
350	A	359	ILE	0	0.032	0.012	25.012	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	360	PHE	0	-0.045	-0.002	24.973	0.005	0.005	0.000	0.000	0.000	0.000
352	A	361	THR	0	0.059	0.019	20.156	0.022	0.022	0.000	0.000	0.000	0.000
353	A	362	LEU	0	-0.009	-0.012	21.952	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	363	VAL	0	-0.035	0.002	24.563	0.002	0.002	0.000	0.000	0.000	0.000
355	A	364	PRO	0	-0.013	-0.003	19.974	0.009	0.009	0.000	0.000	0.000	0.000
356	A	365	TYR	0	-0.005	0.008	17.668	0.000	0.000	0.000	0.000	0.000	0.000
357	A	366	LEU	0	0.031	0.032	21.901	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	367	TYR	0	0.021	-0.007	23.805	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	368	THR	0	-0.026	-0.032	18.346	0.017	0.017	0.000	0.000	0.000	0.000
360	A	369	CYS	0	-0.049	-0.019	21.616	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	370	ALA	0	0.007	0.000	23.944	0.003	0.003	0.000	0.000	0.000	0.000
362	A	371	ALA	0	0.046	0.016	22.070	0.008	0.008	0.000	0.000	0.000	0.000
363	A	372	LEU	0	-0.061	-0.023	20.370	0.006	0.006	0.000	0.000	0.000	0.000
364	A	373	LEU	0	-0.058	-0.024	23.149	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	374	LEU	0	-0.013	-0.016	26.927	0.004	0.004	0.000	0.000	0.000	0.000
366	A	375	LEU	0	-0.001	0.002	22.622	0.010	0.010	0.000	0.000	0.000	0.000
367	A	376	GLY	0	-0.032	-0.009	23.728	0.006	0.006	0.000	0.000	0.000	0.000
368	A	377	HIS	0	0.005	0.013	24.637	-0.015	-0.015	0.000	0.000	0.000	0.000
369	A	378	GLY	0	0.014	0.003	27.012	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	379	HIS	0	0.034	0.003	22.774	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	380	PHE	0	0.012	-0.010	24.567	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	381	GLY	0	-0.021	0.014	26.473	-0.015	-0.015	0.000	0.000	0.000	0.000
373	A	382	LYS	1	0.899	0.941	28.288	0.001	0.001	0.000	0.000	0.000	0.000
374	A	383	ALA	0	0.075	0.043	27.798	0.000	0.000	0.000	0.000	0.000	0.000
375	A	384	ARG	1	0.973	0.965	29.309	0.007	0.007	0.000	0.000	0.000	0.000
376	A	385	PRO	0	0.046	0.023	30.200	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	386	LEU	0	0.061	0.039	26.289	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	387	TYR	0	0.033	-0.001	21.665	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	388	LEU	0	-0.070	-0.037	27.061	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	389	LEU	0	0.038	0.034	29.702	0.003	0.003	0.000	0.000	0.000	0.000
381	A	390	ILE	0	0.014	0.012	23.474	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	391	THR	0	-0.014	-0.033	24.289	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	392	PHE	0	0.009	0.015	26.359	0.005	0.005	0.000	0.000	0.000	0.000
384	A	393	VAL	0	0.009	0.020	27.182	0.001	0.001	0.000	0.000	0.000	0.000
385	A	394	ALA	0	0.016	0.008	23.841	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	395	PHE	0	0.009	0.002	25.725	0.004	0.004	0.000	0.000	0.000	0.000
387	A	396	VAL	0	0.051	0.020	28.197	0.003	0.003	0.000	0.000	0.000	0.000
388	A	397	TYR	0	-0.105	-0.051	22.867	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	398	CYS	0	-0.023	-0.019	24.925	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	399	ILE	0	0.002	0.003	27.377	0.006	0.006	0.000	0.000	0.000	0.000
391	A	400	TRP	0	0.022	-0.001	31.107	0.002	0.002	0.000	0.000	0.000	0.000
392	A	401	ALA	0	0.010	0.016	27.901	0.002	0.002	0.000	0.000	0.000	0.000
393	A	402	VAL	0	-0.013	0.005	29.384	0.003	0.003	0.000	0.000	0.000	0.000
394	A	403	ILE	0	-0.032	-0.019	31.439	0.003	0.003	0.000	0.000	0.000	0.000
395	A	404	GLY	0	-0.038	-0.007	33.740	0.004	0.004	0.000	0.000	0.000	0.000
396	A	405	SER	0	-0.012	-0.031	31.685	-0.011	-0.011	0.000	0.000	0.000	0.000
397	A	406	GLY	0	0.040	0.015	34.037	0.007	0.007	0.000	0.000	0.000	0.000
398	A	407	ALA	0	0.023	0.019	36.451	0.003	0.003	0.000	0.000	0.000	0.000
399	A	408	LYS	1	0.920	0.951	37.369	0.026	0.026	0.000	0.000	0.000	0.000
400	A	409	GLU	-1	-0.853	-0.927	32.721	-0.057	-0.057	0.000	0.000	0.000	0.000
401	A	410	VAL	0	0.084	0.035	32.955	0.007	0.007	0.000	0.000	0.000	0.000
402	A	411	MET	0	-0.061	-0.019	34.412	0.006	0.006	0.000	0.000	0.000	0.000
403	A	412	TRP	0	0.075	0.013	34.660	0.008	0.008	0.000	0.000	0.000	0.000
404	A	413	SER	0	0.036	0.021	30.868	0.006	0.006	0.000	0.000	0.000	0.000
405	A	414	PHE	0	-0.023	-0.004	32.254	0.008	0.008	0.000	0.000	0.000	0.000
406	A	415	VAL	0	0.028	0.007	34.742	0.007	0.007	0.000	0.000	0.000	0.000
407	A	416	THR	0	-0.006	-0.003	29.737	0.007	0.007	0.000	0.000	0.000	0.000
408	A	417	LEU	0	-0.022	0.000	29.837	0.011	0.011	0.000	0.000	0.000	0.000
409	A	418	MET	0	-0.010	0.000	32.623	0.007	0.007	0.000	0.000	0.000	0.000
410	A	419	VAL	0	0.029	0.014	33.289	0.006	0.006	0.000	0.000	0.000	0.000
411	A	420	ILE	0	-0.038	-0.014	28.733	0.009	0.009	0.000	0.000	0.000	0.000
412	A	421	THR	0	0.017	-0.009	32.089	0.011	0.011	0.000	0.000	0.000	0.000
413	A	422	ALA	0	0.015	0.014	34.296	0.006	0.006	0.000	0.000	0.000	0.000
414	A	423	LEU	0	-0.020	-0.018	30.903	0.004	0.004	0.000	0.000	0.000	0.000
415	A	424	TYR	0	-0.041	-0.044	29.988	0.013	0.013	0.000	0.000	0.000	0.000
416	A	425	ALA	0	0.005	-0.004	33.243	0.007	0.007	0.000	0.000	0.000	0.000
417	A	426	LEU	0	-0.017	-0.006	36.184	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	427	ASN	0	-0.072	-0.036	32.428	0.007	0.007	0.000	0.000	0.000	0.000
419	A	428	TYR	0	-0.027	0.010	27.962	0.017	0.017	0.000	0.000	0.000	0.000
420	A	429	ASN	0	-0.029	-0.006	33.885	0.000	0.000	0.000	0.000	0.000	0.000
421	A	430	ARG	1	1.003	0.981	37.212	-0.105	-0.105	0.000	0.000	0.000	0.000
422	A	431	ILE	0	-0.007	0.010	30.889	0.001	0.001	0.000	0.000	0.000	0.000
423	A	432	HIS	0	0.020	0.042	33.215	0.016	0.016	0.000	0.000	0.000	0.000
424	A	433	LYS	1	0.958	0.981	30.799	-0.166	-0.166	0.000	0.000	0.000	0.000
425	A	434	ASN	0	0.039	-0.006	34.671	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	435	PRO	0	-0.088	0.013	34.459	0.000	0.000	0.000	0.000	0.000	0.000
427	A	436	TYR	0	0.055	-0.011	37.700	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	437	PRO	0	-0.041	-0.034	39.863	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	438	LEU	0	-0.012	0.007	42.132	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	439	ASP	-1	-0.871	-0.932	45.747	0.058	0.058	0.000	0.000	0.000	0.000
431	A	440	ALA	0	-0.042	-0.036	48.243	0.002	0.002	0.000	0.000	0.000	0.000
432	A	441	PRO	0	-0.013	0.016	49.355	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:VAL)