FMO DATABASE

FMODB ID: LNZR9

Calculation Name: 2UY1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UY1

Chain ID: A

ChEMBL ID:

UniProt ID: Q8SWC5

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	444
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8022285.112755
FMO2-HF: Nuclear repulsion	7836404.817694
FMO2-HF: Total energy	-185880.295061
FMO2-MP2: Total energy	-186419.234047

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:SER)

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

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.
-15.16	-12.05	4.808	-3.373	-4.548	0.027

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.001

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	PRO	0	0.043	0.017	3.867	-0.659	0.600	-0.012	-0.553	-0.695	0.002
4	A	15	SER	0	-0.007	0.011	6.691	0.048	0.048	0.000	0.000	0.000	0.000
5	A	16	ALA	0	0.054	0.044	3.710	-0.581	-0.133	0.030	-0.195	-0.283	0.001
6	A	17	ILE	0	-0.034	-0.027	3.160	-1.041	-0.560	0.072	-0.131	-0.423	0.000
7	A	18	MET	0	-0.022	0.018	5.649	-0.194	-0.194	0.000	0.000	0.000	0.000
8	A	19	GLU	-1	-0.856	-0.945	8.789	1.110	1.110	0.000	0.000	0.000	0.000
9	A	20	HIS	0	0.004	0.000	7.490	-0.078	-0.078	0.000	0.000	0.000	0.000
10	A	21	ALA	0	0.029	0.013	9.389	-0.136	-0.136	0.000	0.000	0.000	0.000
11	A	22	ARG	1	0.858	0.904	11.264	-0.315	-0.315	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.882	0.944	8.138	-0.768	-0.768	0.000	0.000	0.000	0.000
13	A	24	LEU	0	-0.006	-0.006	11.235	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	25	TYR	0	-0.066	-0.061	14.720	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	26	MET	0	-0.004	-0.008	17.039	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	27	SER	0	-0.027	-0.015	17.490	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	28	LYS	1	0.861	0.935	19.130	-0.062	-0.062	0.000	0.000	0.000	0.000
18	A	29	ASP	-1	-0.783	-0.841	16.445	-0.063	-0.063	0.000	0.000	0.000	0.000
19	A	30	TYR	0	0.029	-0.018	16.391	0.000	0.000	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.997	1.017	17.346	0.058	0.058	0.000	0.000	0.000	0.000
21	A	32	SER	0	-0.041	-0.064	13.013	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	33	LEU	0	-0.038	-0.002	12.481	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.835	-0.889	13.206	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.028	0.002	12.791	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	36	LEU	0	-0.049	-0.010	7.850	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	37	PHE	0	0.073	0.017	9.812	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	38	GLY	0	0.043	0.023	12.271	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	39	ARG	1	0.837	0.904	7.220	0.406	0.406	0.000	0.000	0.000	0.000
29	A	40	CYS	0	-0.036	-0.026	5.355	-0.055	-0.055	0.000	0.000	0.000	0.000
30	A	41	LEU	0	0.001	0.030	8.310	0.045	0.045	0.000	0.000	0.000	0.000
31	A	42	LYS	1	0.957	0.963	11.558	0.085	0.085	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.879	0.950	7.385	0.013	0.013	0.000	0.000	0.000	0.000
33	A	44	SER	0	-0.068	-0.026	8.735	0.052	0.052	0.000	0.000	0.000	0.000
34	A	45	TYR	0	0.026	0.008	10.272	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	46	ASN	0	0.022	0.009	10.476	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	47	LEU	0	0.047	0.016	13.015	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.774	-0.865	14.509	0.183	0.183	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.026	-0.025	9.147	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	50	TRP	0	-0.027	-0.022	13.236	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	51	MET	0	0.013	0.015	15.937	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.014	0.002	13.577	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	53	TYR	0	-0.025	-0.020	15.377	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	54	ILE	0	0.033	0.014	17.141	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	55	GLU	-1	-0.832	-0.890	20.231	0.072	0.072	0.000	0.000	0.000	0.000
45	A	56	TYR	0	-0.073	-0.073	18.639	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	57	VAL	0	0.025	0.008	20.241	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	58	ARG	1	0.856	0.920	22.557	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	59	LYS	1	0.776	0.910	22.341	-0.055	-0.055	0.000	0.000	0.000	0.000
49	A	60	VAL	0	-0.016	-0.009	22.742	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	61	SER	0	-0.031	-0.020	25.177	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	62	GLN	0	0.002	0.013	27.050	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.937	0.954	29.869	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.861	0.948	25.888	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	65	PHE	0	0.025	-0.009	29.090	0.003	0.003	0.000	0.000	0.000	0.000
55	A	66	LYS	1	0.873	0.958	30.115	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.066	0.033	25.623	0.000	0.000	0.000	0.000	0.000	0.000
57	A	68	TYR	0	0.114	0.056	26.686	0.002	0.002	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.831	-0.925	26.830	0.017	0.017	0.000	0.000	0.000	0.000
59	A	70	VAL	0	-0.048	-0.023	21.307	0.000	0.000	0.000	0.000	0.000	0.000
60	A	71	TYR	0	-0.008	-0.025	22.351	0.003	0.003	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.826	-0.904	24.107	0.037	0.037	0.000	0.000	0.000	0.000
62	A	73	PHE	0	-0.049	-0.027	16.811	0.003	0.003	0.000	0.000	0.000	0.000
63	A	74	THR	0	-0.006	-0.021	18.871	0.005	0.005	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.039	-0.030	20.216	0.009	0.009	0.000	0.000	0.000	0.000
65	A	76	GLY	0	-0.010	0.012	21.776	0.004	0.004	0.000	0.000	0.000	0.000
66	A	77	GLN	0	-0.039	-0.013	13.365	0.004	0.004	0.000	0.000	0.000	0.000
67	A	78	PHE	0	-0.065	-0.049	15.701	0.018	0.018	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.835	-0.901	20.493	0.078	0.078	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.035	-0.026	23.246	0.005	0.005	0.000	0.000	0.000	0.000
70	A	81	TYR	0	0.012	0.016	20.025	0.000	0.000	0.000	0.000	0.000	0.000
71	A	82	TRP	0	0.059	0.024	20.738	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	83	ASP	-1	-0.934	-0.975	23.417	0.095	0.095	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.008	-0.023	23.953	0.002	0.002	0.000	0.000	0.000	0.000
74	A	85	TYR	0	0.002	-0.027	25.663	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	86	GLY	0	0.039	0.019	26.201	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	87	LEU	0	0.016	0.004	21.471	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	88	TYR	0	0.044	-0.007	25.664	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	89	LYS	1	0.829	0.907	29.171	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	90	GLU	-1	-0.760	-0.843	25.668	0.062	0.062	0.000	0.000	0.000	0.000
80	A	91	TYR	0	-0.083	-0.059	27.730	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	92	ILE	0	0.025	0.011	29.356	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	93	GLU	-1	-0.942	-0.963	32.231	0.040	0.040	0.000	0.000	0.000	0.000
83	A	94	GLU	-1	-0.896	-0.946	28.682	0.029	0.029	0.000	0.000	0.000	0.000
84	A	95	GLU	-1	-0.832	-0.919	32.043	0.031	0.031	0.000	0.000	0.000	0.000
85	A	96	GLY	0	0.023	0.021	34.481	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.750	0.862	32.046	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	98	ILE	0	-0.051	-0.016	34.619	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.965	-0.982	37.911	0.012	0.012	0.000	0.000	0.000	0.000
89	A	100	ASP	-1	-0.782	-0.865	40.764	0.016	0.016	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.805	-0.897	42.062	0.018	0.018	0.000	0.000	0.000	0.000
91	A	102	GLN	0	-0.048	-0.020	43.521	0.001	0.001	0.000	0.000	0.000	0.000
92	A	103	THR	0	0.010	-0.025	37.950	0.001	0.001	0.000	0.000	0.000	0.000
93	A	104	ARG	1	0.788	0.884	38.530	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	105	ILE	0	-0.041	-0.018	39.066	0.002	0.002	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.990	-0.994	37.213	0.025	0.025	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.845	0.915	31.405	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	108	ILE	0	0.070	0.045	35.352	0.002	0.002	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.786	0.872	36.671	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	110	ASN	0	-0.018	-0.008	33.022	0.004	0.004	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.058	0.022	32.316	0.003	0.003	0.000	0.000	0.000	0.000
101	A	112	TYR	0	0.030	-0.002	33.011	0.003	0.003	0.000	0.000	0.000	0.000
102	A	113	MET	0	-0.039	-0.016	35.337	0.002	0.002	0.000	0.000	0.000	0.000
103	A	114	ARG	1	0.882	0.940	28.060	-0.044	-0.044	0.000	0.000	0.000	0.000
104	A	115	ALA	0	0.004	0.014	31.119	0.004	0.004	0.000	0.000	0.000	0.000
105	A	116	LEU	0	0.014	0.001	32.156	0.003	0.003	0.000	0.000	0.000	0.000
106	A	117	GLN	0	-0.009	0.016	32.595	0.002	0.002	0.000	0.000	0.000	0.000
107	A	118	THR	0	-0.031	-0.009	27.692	0.004	0.004	0.000	0.000	0.000	0.000
108	A	119	PRO	0	-0.058	-0.034	29.534	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	120	MET	0	-0.058	-0.004	28.336	0.006	0.006	0.000	0.000	0.000	0.000
110	A	121	GLY	0	0.042	0.023	28.644	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	122	SER	0	-0.009	-0.041	30.308	0.000	0.000	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.016	0.031	32.844	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	124	SER	0	-0.006	-0.025	34.163	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	125	GLU	-1	-0.926	-0.913	35.256	0.053	0.053	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.068	0.033	31.266	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	127	TRP	0	-0.034	-0.014	35.980	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.930	0.973	39.174	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.836	-0.887	36.412	0.042	0.042	0.000	0.000	0.000	0.000
119	A	130	PHE	0	0.016	0.009	38.709	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	131	GLU	-1	-0.895	-0.945	40.391	0.031	0.031	0.000	0.000	0.000	0.000
121	A	132	ASN	0	-0.070	-0.062	43.152	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	133	PHE	0	0.012	0.011	41.514	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	134	GLU	-1	-0.750	-0.849	42.864	0.027	0.027	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.089	-0.049	45.612	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-1.008	-0.996	46.472	0.022	0.022	0.000	0.000	0.000	0.000
126	A	137	LEU	0	0.034	0.031	44.354	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	138	ASN	0	-0.016	-0.017	48.663	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	139	LYS	1	1.000	1.000	50.957	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	140	ILE	0	-0.061	-0.015	52.788	0.000	0.000	0.000	0.000	0.000	0.000
130	A	141	THR	0	0.008	-0.020	51.114	0.001	0.001	0.000	0.000	0.000	0.000
131	A	142	GLY	0	0.098	0.058	47.957	0.001	0.001	0.000	0.000	0.000	0.000
132	A	143	LYS	1	0.967	0.980	47.959	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.781	0.871	49.634	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	145	ILE	0	0.037	0.023	44.146	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	VAL	0	0.018	0.027	44.688	0.002	0.002	0.000	0.000	0.000	0.000
136	A	147	GLY	0	-0.010	-0.008	45.340	0.001	0.001	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.855	-0.907	45.794	0.028	0.028	0.000	0.000	0.000	0.000
138	A	149	THR	0	-0.015	-0.036	40.985	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	LEU	0	-0.016	0.012	41.275	0.002	0.002	0.000	0.000	0.000	0.000
140	A	151	PRO	0	0.017	0.000	42.158	0.002	0.002	0.000	0.000	0.000	0.000
141	A	152	ILE	0	-0.015	0.005	36.813	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	PHE	0	0.044	0.028	37.379	0.003	0.003	0.000	0.000	0.000	0.000
143	A	154	GLN	0	-0.001	-0.010	37.913	0.002	0.002	0.000	0.000	0.000	0.000
144	A	155	SER	0	0.025	0.000	37.110	0.003	0.003	0.000	0.000	0.000	0.000
145	A	156	SER	0	-0.046	-0.051	33.735	0.004	0.004	0.000	0.000	0.000	0.000
146	A	157	PHE	0	0.026	0.008	34.078	0.004	0.004	0.000	0.000	0.000	0.000
147	A	158	GLN	0	-0.025	-0.022	35.951	0.003	0.003	0.000	0.000	0.000	0.000
148	A	159	ARG	1	0.914	0.956	31.950	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	160	TYR	0	0.029	0.025	28.359	0.003	0.003	0.000	0.000	0.000	0.000
150	A	161	GLN	0	-0.040	-0.027	32.191	0.005	0.005	0.000	0.000	0.000	0.000
151	A	162	GLN	0	-0.026	-0.001	33.019	0.001	0.001	0.000	0.000	0.000	0.000
152	A	163	ILE	0	0.026	0.016	27.073	0.004	0.004	0.000	0.000	0.000	0.000
153	A	164	GLN	0	0.027	0.031	28.568	0.006	0.006	0.000	0.000	0.000	0.000
154	A	165	PRO	0	-0.027	-0.024	29.205	0.005	0.005	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.004	0.005	26.486	0.003	0.003	0.000	0.000	0.000	0.000
156	A	167	ILE	0	-0.004	-0.002	23.538	0.009	0.009	0.000	0.000	0.000	0.000
157	A	168	ARG	1	0.867	0.913	25.068	-0.074	-0.074	0.000	0.000	0.000	0.000
158	A	169	GLY	0	0.027	0.033	26.590	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	170	TRP	0	-0.009	-0.002	17.936	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	171	SER	0	0.020	0.003	21.066	0.007	0.007	0.000	0.000	0.000	0.000
161	A	172	VAL	0	0.061	0.031	18.519	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	173	LYS	1	0.833	0.898	21.159	-0.095	-0.095	0.000	0.000	0.000	0.000
163	A	174	ASN	0	-0.050	-0.041	24.407	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	175	ALA	0	0.036	0.018	20.271	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	176	ALA	0	-0.024	-0.011	22.396	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	177	ARG	1	0.846	0.898	23.841	-0.097	-0.097	0.000	0.000	0.000	0.000
167	A	178	LEU	0	0.002	0.012	22.847	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	179	ILE	0	0.001	0.000	20.239	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.825	-0.919	24.768	0.099	0.099	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.041	-0.020	28.216	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	182	GLU	-1	-0.804	-0.882	26.524	0.083	0.083	0.000	0.000	0.000	0.000
172	A	183	MET	0	-0.027	-0.009	26.522	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.935	-0.957	29.060	0.062	0.062	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.060	-0.019	31.436	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	186	GLY	0	0.054	0.028	32.689	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	187	MET	0	-0.049	-0.020	33.772	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.913	0.960	35.407	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	189	LEU	0	-0.004	0.012	29.412	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	190	GLY	0	0.055	0.024	32.967	0.001	0.001	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.039	0.009	30.956	0.003	0.003	0.000	0.000	0.000	0.000
181	A	192	ARG	1	0.864	0.915	25.433	-0.068	-0.068	0.000	0.000	0.000	0.000
182	A	193	PRO	0	0.035	0.011	27.133	0.005	0.005	0.000	0.000	0.000	0.000
183	A	194	HIS	0	-0.024	-0.016	27.116	0.003	0.003	0.000	0.000	0.000	0.000
184	A	195	GLU	-1	-0.763	-0.858	23.774	0.100	0.100	0.000	0.000	0.000	0.000
185	A	196	SER	0	-0.039	-0.029	22.580	0.013	0.013	0.000	0.000	0.000	0.000
186	A	197	ARG	1	0.772	0.863	22.088	-0.087	-0.087	0.000	0.000	0.000	0.000
187	A	198	MET	0	0.002	0.004	22.710	0.008	0.008	0.000	0.000	0.000	0.000
188	A	199	HIS	0	-0.002	0.009	18.766	0.035	0.035	0.000	0.000	0.000	0.000
189	A	200	PHE	0	0.002	0.028	17.955	0.026	0.026	0.000	0.000	0.000	0.000
190	A	201	ILE	0	0.008	-0.003	18.002	0.017	0.017	0.000	0.000	0.000	0.000
191	A	202	HIS	0	0.025	0.011	17.397	0.028	0.028	0.000	0.000	0.000	0.000
192	A	203	ASN	0	-0.059	-0.051	13.461	0.075	0.075	0.000	0.000	0.000	0.000
193	A	204	TYR	0	0.041	0.027	13.290	0.027	0.027	0.000	0.000	0.000	0.000
194	A	205	ILE	0	-0.029	-0.016	14.969	0.017	0.017	0.000	0.000	0.000	0.000
195	A	206	LEU	0	-0.041	-0.017	11.310	0.019	0.019	0.000	0.000	0.000	0.000
196	A	207	ASP	-1	-0.792	-0.895	10.188	0.313	0.313	0.000	0.000	0.000	0.000
197	A	208	SER	0	0.026	0.002	10.971	0.025	0.025	0.000	0.000	0.000	0.000
198	A	209	PHE	0	-0.053	-0.013	13.266	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	210	TYR	0	0.031	0.012	7.154	0.016	0.016	0.000	0.000	0.000	0.000
200	A	211	TYR	0	0.073	0.046	9.394	0.089	0.089	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.024	-0.008	10.939	-0.066	-0.066	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.794	-0.907	14.220	0.167	0.167	0.000	0.000	0.000	0.000
203	A	214	GLU	-1	-0.755	-0.856	15.140	0.209	0.209	0.000	0.000	0.000	0.000
204	A	215	VAL	0	-0.019	-0.004	13.710	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	216	TYR	0	-0.027	-0.032	8.783	0.065	0.065	0.000	0.000	0.000	0.000
206	A	217	PHE	0	-0.008	0.008	14.703	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	218	PHE	0	-0.005	-0.017	18.229	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	219	TYR	0	0.012	-0.010	15.001	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	220	SER	0	0.020	0.003	17.603	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.839	-0.909	19.138	0.094	0.094	0.000	0.000	0.000	0.000
211	A	222	TYR	0	0.010	0.002	21.266	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	223	LEU	0	-0.038	-0.020	17.605	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	224	ILE	0	-0.038	-0.029	21.955	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	225	GLY	0	-0.017	0.001	24.249	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	226	ILE	0	-0.055	-0.012	22.984	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	227	GLY	0	0.005	0.004	26.654	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	228	GLN	0	-0.038	-0.025	21.478	0.010	0.010	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.920	0.941	21.044	-0.064	-0.064	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.813	-0.909	19.669	0.120	0.120	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.866	0.938	14.485	-0.246	-0.246	0.000	0.000	0.000	0.000
221	A	232	ALA	0	0.031	0.009	16.176	0.043	0.043	0.000	0.000	0.000	0.000
222	A	233	LYS	1	0.833	0.926	16.336	-0.056	-0.056	0.000	0.000	0.000	0.000
223	A	234	LYS	1	0.913	0.946	13.095	-0.122	-0.122	0.000	0.000	0.000	0.000
224	A	235	VAL	0	-0.063	-0.018	11.684	0.125	0.125	0.000	0.000	0.000	0.000
225	A	236	VAL	0	0.029	0.006	11.925	0.086	0.086	0.000	0.000	0.000	0.000
226	A	237	GLU	-1	-0.835	-0.905	11.518	0.223	0.223	0.000	0.000	0.000	0.000
227	A	238	ARG	1	0.846	0.913	1.984	-13.758	-13.637	4.590	-2.147	-2.564	0.023
228	A	239	GLY	0	0.062	0.012	7.702	0.239	0.239	0.000	0.000	0.000	0.000
229	A	240	ILE	0	-0.069	-0.028	10.335	-0.060	-0.060	0.000	0.000	0.000	0.000
230	A	241	GLU	-1	-0.947	-0.964	6.048	-0.317	-0.317	0.000	0.000	0.000	0.000
231	A	242	MET	0	-0.143	-0.068	3.092	-0.019	0.782	0.128	-0.347	-0.583	0.001
232	A	243	SER	0	-0.033	-0.017	7.451	-0.052	-0.052	0.000	0.000	0.000	0.000
233	A	244	ASP	-1	-0.920	-0.966	11.067	-0.117	-0.117	0.000	0.000	0.000	0.000
234	A	245	GLY	0	0.046	0.039	13.383	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	246	MET	0	-0.054	-0.028	15.715	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	247	PHE	0	0.007	0.015	18.120	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	LEU	0	0.005	0.007	13.318	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	249	SER	0	0.021	0.016	15.385	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	250	LEU	0	-0.001	-0.001	17.516	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	251	TYR	0	-0.040	-0.031	18.710	0.000	0.000	0.000	0.000	0.000	0.000
241	A	252	TYR	0	-0.061	-0.072	16.191	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	253	GLY	0	0.020	0.008	19.351	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	254	LEU	0	-0.041	-0.023	22.208	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	255	VAL	0	-0.019	0.000	22.629	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	256	MET	0	-0.072	-0.035	19.106	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	257	ASP	-1	-0.796	-0.846	22.229	0.029	0.029	0.000	0.000	0.000	0.000
247	A	258	GLU	-1	-0.832	-0.892	19.465	0.033	0.033	0.000	0.000	0.000	0.000
248	A	259	GLU	-1	-0.784	-0.862	21.668	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	260	ALA	0	0.013	0.003	20.532	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	261	VAL	0	0.048	0.034	17.015	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	262	TYR	0	0.033	0.013	19.579	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	263	GLY	0	0.008	0.001	22.326	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	264	ASP	-1	-0.844	-0.910	16.634	-0.087	-0.087	0.000	0.000	0.000	0.000
254	A	265	LEU	0	-0.024	-0.010	17.675	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	266	LYS	1	0.873	0.919	19.290	0.030	0.030	0.000	0.000	0.000	0.000
256	A	267	ARG	1	0.848	0.925	17.989	0.104	0.104	0.000	0.000	0.000	0.000
257	A	268	LYS	1	0.964	0.995	12.031	0.097	0.097	0.000	0.000	0.000	0.000
258	A	269	TYR	0	0.022	0.007	17.889	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	270	SER	0	-0.118	-0.073	21.164	0.009	0.009	0.000	0.000	0.000	0.000
260	A	281	PHE	0	0.048	0.017	23.361	0.002	0.002	0.000	0.000	0.000	0.000
261	A	282	SER	0	0.016	-0.005	25.765	0.002	0.002	0.000	0.000	0.000	0.000
262	A	283	LYS	1	0.962	0.986	27.652	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	284	GLU	-1	-0.807	-0.912	22.634	0.002	0.002	0.000	0.000	0.000	0.000
264	A	285	LEU	0	0.021	0.011	24.344	0.003	0.003	0.000	0.000	0.000	0.000
265	A	286	ASP	-1	-0.823	-0.913	26.104	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	287	LEU	0	-0.022	-0.001	24.884	0.002	0.002	0.000	0.000	0.000	0.000
267	A	288	LEU	0	-0.005	0.019	22.450	0.005	0.005	0.000	0.000	0.000	0.000
268	A	289	ARG	1	0.802	0.879	25.186	0.019	0.019	0.000	0.000	0.000	0.000
269	A	290	ILE	0	0.014	0.008	28.705	0.001	0.001	0.000	0.000	0.000	0.000
270	A	291	ASN	0	-0.039	-0.033	25.739	0.007	0.007	0.000	0.000	0.000	0.000
271	A	292	HIS	0	-0.038	-0.021	26.355	0.001	0.001	0.000	0.000	0.000	0.000
272	A	293	LEU	0	-0.012	-0.014	27.756	0.000	0.000	0.000	0.000	0.000	0.000
273	A	294	ASN	0	0.025	0.023	29.162	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	295	TYR	0	-0.038	-0.031	26.396	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	296	VAL	0	-0.010	-0.010	29.341	0.000	0.000	0.000	0.000	0.000	0.000
276	A	297	LEU	0	-0.036	-0.009	32.052	0.000	0.000	0.000	0.000	0.000	0.000
277	A	298	LYS	1	0.856	0.917	31.598	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	299	LYS	1	0.828	0.906	28.234	-0.023	-0.023	0.000	0.000	0.000	0.000
279	A	300	ARG	1	0.786	0.852	29.857	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	301	GLY	0	0.062	0.051	35.854	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	302	LEU	0	0.018	-0.012	37.805	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	303	GLU	-1	-0.937	-0.966	39.881	0.002	0.002	0.000	0.000	0.000	0.000
283	A	304	LEU	0	0.018	0.004	35.789	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	305	PHE	0	-0.016	0.000	34.864	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	306	ARG	1	0.828	0.874	36.383	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	307	LYS	1	0.791	0.885	36.010	0.012	0.012	0.000	0.000	0.000	0.000
287	A	308	LEU	0	0.047	0.026	30.561	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	309	PHE	0	0.014	-0.004	34.770	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	310	ILE	0	-0.030	-0.024	36.478	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	311	GLU	-1	-0.831	-0.895	35.060	-0.017	-0.017	0.000	0.000	0.000	0.000
291	A	312	LEU	0	0.000	0.003	30.463	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	313	GLY	0	0.005	-0.001	34.544	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	314	ASN	0	-0.094	-0.073	37.942	0.000	0.000	0.000	0.000	0.000	0.000
294	A	315	GLU	-1	-0.745	-0.804	30.370	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	316	GLY	0	-0.053	-0.021	34.595	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	317	VAL	0	-0.022	-0.009	32.806	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	318	GLY	0	0.076	0.036	33.427	0.000	0.000	0.000	0.000	0.000	0.000
298	A	319	PRO	0	-0.014	-0.024	35.065	0.002	0.002	0.000	0.000	0.000	0.000
299	A	320	HIS	1	0.825	0.895	33.021	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	321	VAL	0	0.053	0.036	32.401	0.002	0.002	0.000	0.000	0.000	0.000
301	A	322	PHE	0	0.024	0.026	35.024	0.001	0.001	0.000	0.000	0.000	0.000
302	A	323	ILE	0	-0.008	-0.001	37.988	0.001	0.001	0.000	0.000	0.000	0.000
303	A	324	TYR	0	-0.011	-0.010	32.061	0.001	0.001	0.000	0.000	0.000	0.000
304	A	325	CYS	0	-0.021	-0.012	36.811	0.001	0.001	0.000	0.000	0.000	0.000
305	A	326	ALA	0	0.002	0.016	38.509	0.000	0.000	0.000	0.000	0.000	0.000
306	A	327	PHE	0	-0.004	-0.014	38.570	0.000	0.000	0.000	0.000	0.000	0.000
307	A	328	ILE	0	-0.017	0.004	35.788	0.001	0.001	0.000	0.000	0.000	0.000
308	A	329	GLU	-1	-0.740	-0.860	39.727	0.007	0.007	0.000	0.000	0.000	0.000
309	A	330	TYR	0	-0.011	0.017	42.912	0.000	0.000	0.000	0.000	0.000	0.000
310	A	331	TYR	0	-0.022	-0.025	41.576	0.000	0.000	0.000	0.000	0.000	0.000
311	A	332	ALA	0	-0.021	0.007	41.244	0.001	0.001	0.000	0.000	0.000	0.000
312	A	333	THR	0	-0.068	-0.058	43.365	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	334	GLY	0	0.005	0.014	46.867	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	335	SER	0	-0.048	-0.030	48.169	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	336	ARG	1	0.925	0.941	48.515	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	337	ALA	0	0.026	0.012	49.952	0.000	0.000	0.000	0.000	0.000	0.000
317	A	338	THR	0	0.003	0.011	45.077	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	339	PRO	0	0.025	0.019	44.774	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	340	TYR	0	0.002	0.015	45.779	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	341	ASN	0	0.021	0.006	47.879	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	342	ILE	0	-0.020	0.005	41.166	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	343	PHE	0	0.030	0.001	42.832	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	344	SER	0	-0.033	-0.017	44.631	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	345	SER	0	-0.019	-0.011	43.958	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	346	GLY	0	0.050	0.016	41.580	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	347	LEU	0	-0.013	-0.018	42.352	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	348	LEU	0	-0.041	-0.023	44.941	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	349	LYS	1	0.796	0.905	40.560	0.005	0.005	0.000	0.000	0.000	0.000
329	A	350	HIS	0	-0.052	-0.030	37.124	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	351	PRO	0	0.051	0.031	42.084	0.002	0.002	0.000	0.000	0.000	0.000
331	A	352	ASP	-1	-0.866	-0.942	43.408	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	353	SER	0	-0.043	-0.024	39.895	0.002	0.002	0.000	0.000	0.000	0.000
333	A	354	THR	0	0.063	0.021	42.494	0.000	0.000	0.000	0.000	0.000	0.000
334	A	355	LEU	0	-0.016	-0.005	37.040	0.001	0.001	0.000	0.000	0.000	0.000
335	A	356	LEU	0	-0.022	-0.005	40.841	0.001	0.001	0.000	0.000	0.000	0.000
336	A	357	LYS	1	0.856	0.921	42.623	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	358	GLU	-1	-0.721	-0.841	44.389	0.016	0.016	0.000	0.000	0.000	0.000
338	A	359	GLU	-1	-0.799	-0.880	40.668	0.019	0.019	0.000	0.000	0.000	0.000
339	A	360	PHE	0	0.005	0.003	44.132	0.000	0.000	0.000	0.000	0.000	0.000
340	A	361	PHE	0	0.028	0.002	46.460	0.000	0.000	0.000	0.000	0.000	0.000
341	A	362	LEU	0	0.061	0.021	46.046	0.000	0.000	0.000	0.000	0.000	0.000
342	A	363	PHE	0	-0.078	-0.007	45.446	0.001	0.001	0.000	0.000	0.000	0.000
343	A	364	LEU	0	0.003	0.002	47.468	0.000	0.000	0.000	0.000	0.000	0.000
344	A	365	LEU	0	0.017	0.016	51.007	0.000	0.000	0.000	0.000	0.000	0.000
345	A	366	ARG	1	0.777	0.870	42.965	-0.017	-0.017	0.000	0.000	0.000	0.000
346	A	367	ILE	0	-0.043	-0.007	48.377	0.001	0.001	0.000	0.000	0.000	0.000
347	A	368	GLY	0	0.031	0.026	51.204	0.000	0.000	0.000	0.000	0.000	0.000
348	A	369	ASP	-1	-0.866	-0.940	53.158	0.007	0.007	0.000	0.000	0.000	0.000
349	A	370	GLU	-1	-0.755	-0.837	55.080	0.008	0.008	0.000	0.000	0.000	0.000
350	A	371	GLU	-1	-0.877	-0.946	57.576	0.005	0.005	0.000	0.000	0.000	0.000
351	A	372	ASN	0	0.031	0.007	53.865	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	373	ALA	0	-0.006	-0.006	53.882	0.000	0.000	0.000	0.000	0.000	0.000
353	A	374	ARG	1	0.762	0.847	54.845	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	375	ALA	0	-0.028	-0.013	57.301	0.000	0.000	0.000	0.000	0.000	0.000
355	A	376	LEU	0	-0.017	-0.013	49.734	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	377	PHE	0	0.053	0.018	53.948	0.000	0.000	0.000	0.000	0.000	0.000
357	A	378	LYS	1	0.938	0.969	55.022	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	379	ARG	1	0.856	0.936	50.614	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	380	LEU	0	-0.017	0.009	49.425	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	381	GLU	-1	-0.787	-0.870	50.267	0.003	0.003	0.000	0.000	0.000	0.000
361	A	382	LYS	1	0.832	0.895	50.731	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	383	THR	0	0.019	-0.002	45.908	0.000	0.000	0.000	0.000	0.000	0.000
363	A	384	SER	0	0.033	-0.004	49.252	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	385	ARG	1	0.928	0.963	43.798	-0.019	-0.019	0.000	0.000	0.000	0.000
365	A	386	MET	0	-0.054	0.015	48.618	0.000	0.000	0.000	0.000	0.000	0.000
366	A	387	TRP	0	0.072	0.022	51.079	0.000	0.000	0.000	0.000	0.000	0.000
367	A	388	ASP	-1	-0.788	-0.878	52.721	0.013	0.013	0.000	0.000	0.000	0.000
368	A	389	SER	0	-0.001	-0.016	51.006	0.000	0.000	0.000	0.000	0.000	0.000
369	A	390	MET	0	-0.029	-0.003	53.471	0.000	0.000	0.000	0.000	0.000	0.000
370	A	391	ILE	0	-0.034	-0.010	56.302	0.000	0.000	0.000	0.000	0.000	0.000
371	A	392	GLU	-1	-0.953	-0.979	53.921	0.016	0.016	0.000	0.000	0.000	0.000
372	A	393	TYR	0	-0.036	-0.052	55.733	0.000	0.000	0.000	0.000	0.000	0.000
373	A	394	GLU	-1	-0.752	-0.862	58.131	0.008	0.008	0.000	0.000	0.000	0.000
374	A	395	PHE	0	-0.064	-0.032	61.180	0.000	0.000	0.000	0.000	0.000	0.000
375	A	396	MET	0	-0.064	-0.015	56.900	0.000	0.000	0.000	0.000	0.000	0.000
376	A	397	VAL	0	-0.050	-0.031	60.485	0.000	0.000	0.000	0.000	0.000	0.000
377	A	398	GLY	0	0.004	0.025	63.193	0.000	0.000	0.000	0.000	0.000	0.000
378	A	399	SER	0	-0.044	-0.036	64.850	0.000	0.000	0.000	0.000	0.000	0.000
379	A	400	MET	0	0.021	-0.013	66.704	0.000	0.000	0.000	0.000	0.000	0.000
380	A	401	GLU	-1	-0.957	-0.971	68.426	0.006	0.006	0.000	0.000	0.000	0.000
381	A	402	LEU	0	0.042	0.016	64.770	0.000	0.000	0.000	0.000	0.000	0.000
382	A	403	PHE	0	-0.017	-0.006	62.063	0.000	0.000	0.000	0.000	0.000	0.000
383	A	404	ARG	1	0.932	0.966	63.729	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	405	GLU	-1	-0.847	-0.919	65.139	0.006	0.006	0.000	0.000	0.000	0.000
385	A	406	LEU	0	-0.043	-0.020	59.088	0.000	0.000	0.000	0.000	0.000	0.000
386	A	407	VAL	0	-0.020	-0.010	60.519	0.000	0.000	0.000	0.000	0.000	0.000
387	A	408	ASP	-1	-0.912	-0.962	61.731	0.008	0.008	0.000	0.000	0.000	0.000
388	A	409	GLN	0	-0.047	-0.035	60.975	0.000	0.000	0.000	0.000	0.000	0.000
389	A	410	LYS	1	0.790	0.891	54.379	-0.013	-0.013	0.000	0.000	0.000	0.000
390	A	411	MET	0	-0.056	-0.028	58.308	0.000	0.000	0.000	0.000	0.000	0.000
391	A	412	ASP	-1	-0.823	-0.913	60.251	0.006	0.006	0.000	0.000	0.000	0.000
392	A	413	ALA	0	-0.036	-0.018	56.348	0.000	0.000	0.000	0.000	0.000	0.000
393	A	414	ILE	0	-0.036	-0.030	54.868	0.000	0.000	0.000	0.000	0.000	0.000
394	A	415	LYS	1	0.816	0.907	56.536	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	416	ALA	0	-0.029	-0.007	58.200	0.000	0.000	0.000	0.000	0.000	0.000
396	A	417	ASP	-1	-0.926	-0.953	52.872	0.008	0.008	0.000	0.000	0.000	0.000
397	A	418	ALA	0	-0.049	-0.017	52.729	0.000	0.000	0.000	0.000	0.000	0.000
398	A	419	ILE	0	-0.090	-0.034	49.924	0.000	0.000	0.000	0.000	0.000	0.000
399	A	420	LEU	0	-0.009	-0.014	46.656	0.000	0.000	0.000	0.000	0.000	0.000
400	A	421	PRO	0	0.032	-0.004	43.606	0.001	0.001	0.000	0.000	0.000	0.000
401	A	422	PRO	0	-0.008	0.001	43.629	0.000	0.000	0.000	0.000	0.000	0.000
402	A	423	LEU	0	-0.014	-0.003	40.231	0.000	0.000	0.000	0.000	0.000	0.000
403	A	424	PRO	0	0.009	0.010	36.011	0.001	0.001	0.000	0.000	0.000	0.000
404	A	425	PRO	0	-0.004	-0.002	37.635	0.000	0.000	0.000	0.000	0.000	0.000
405	A	426	ARG	1	0.886	0.894	36.050	-0.021	-0.021	0.000	0.000	0.000	0.000
406	A	427	GLU	-1	-0.817	-0.894	30.927	0.041	0.041	0.000	0.000	0.000	0.000
407	A	428	HIS	1	0.831	0.921	32.679	-0.043	-0.043	0.000	0.000	0.000	0.000
408	A	429	ASN	0	0.016	0.023	30.073	0.002	0.002	0.000	0.000	0.000	0.000
409	A	430	VAL	0	0.007	0.002	32.326	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	431	GLN	0	-0.009	-0.003	32.094	0.002	0.002	0.000	0.000	0.000	0.000
411	A	432	MET	0	0.039	0.047	28.106	0.004	0.004	0.000	0.000	0.000	0.000
412	A	433	GLU	-1	-0.730	-0.855	29.988	0.082	0.082	0.000	0.000	0.000	0.000
413	A	434	GLY	0	0.038	0.028	28.674	0.006	0.006	0.000	0.000	0.000	0.000
414	A	435	ILE	0	-0.041	-0.030	22.932	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	436	LEU	0	0.050	0.014	23.510	0.006	0.006	0.000	0.000	0.000	0.000
416	A	437	GLY	0	0.016	0.014	25.309	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	438	ARG	1	0.947	0.979	25.645	-0.093	-0.093	0.000	0.000	0.000	0.000
418	A	439	TYR	0	-0.017	-0.021	19.875	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	440	HIS	0	0.000	-0.015	24.036	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	441	CYS	0	-0.050	-0.023	26.866	-0.008	-0.008	0.000	0.000	0.000	0.000
421	A	442	PHE	0	0.001	0.007	24.311	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	443	LEU	0	0.000	0.007	23.186	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	444	ASP	-1	-0.838	-0.933	25.503	0.054	0.054	0.000	0.000	0.000	0.000
424	A	445	SER	0	-0.093	-0.044	28.527	-0.007	-0.007	0.000	0.000	0.000	0.000
425	A	446	PHE	0	-0.062	-0.022	22.418	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	447	ASN	0	0.005	0.002	26.472	-0.007	-0.007	0.000	0.000	0.000	0.000
427	A	448	PHE	0	-0.004	-0.007	28.545	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	449	LEU	0	-0.023	-0.010	31.848	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	450	ASP	-1	-0.787	-0.870	33.259	0.022	0.022	0.000	0.000	0.000	0.000
430	A	451	LEU	0	-0.047	-0.018	28.886	0.001	0.001	0.000	0.000	0.000	0.000
431	A	452	LYS	1	0.809	0.886	26.593	-0.037	-0.037	0.000	0.000	0.000	0.000
432	A	453	ILE	0	-0.006	-0.005	20.728	-0.006	-0.006	0.000	0.000	0.000	0.000
433	A	454	ARG	1	0.810	0.889	20.548	-0.051	-0.051	0.000	0.000	0.000	0.000
434	A	455	ASP	-1	-0.748	-0.866	14.253	0.136	0.136	0.000	0.000	0.000	0.000
435	A	456	ASN	0	-0.018	-0.022	16.589	0.011	0.011	0.000	0.000	0.000	0.000
436	A	457	SER	0	-0.066	-0.032	12.731	0.007	0.007	0.000	0.000	0.000	0.000
437	A	458	ARG	1	0.755	0.849	14.228	-0.170	-0.170	0.000	0.000	0.000	0.000
438	A	459	LEU	0	0.015	0.012	16.263	-0.019	-0.019	0.000	0.000	0.000	0.000
439	A	460	LEU	0	-0.031	-0.022	19.266	0.017	0.017	0.000	0.000	0.000	0.000
440	A	461	ASP	-1	-0.898	-0.960	21.951	0.099	0.099	0.000	0.000	0.000	0.000
441	A	462	GLU	-1	-0.913	-0.954	25.638	0.057	0.057	0.000	0.000	0.000	0.000
442	A	463	PHE	0	-0.068	-0.034	22.800	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	464	MET	0	-0.010	0.006	24.522	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	465	GLU	-1	-0.953	-0.945	23.984	0.037	0.037	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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