FMO DATABASE

FMODB ID: J23Z9

Calculation Name: 4BBW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BBW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AAK9

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

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	520
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10742575.467856
FMO2-HF: Nuclear repulsion	10537396.548827
FMO2-HF: Total energy	-205178.919029
FMO2-MP2: Total energy	-205773.524481

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-18.198	-11.436	3.143	-3.472	-6.431	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.039

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	27	PHE	0	0.001	0.004	3.316	-2.886	-0.663	0.132	-1.038	-1.317	0.004
4	A	28	VAL	0	0.011	-0.002	6.502	0.306	0.306	0.000	0.000	0.000	0.000
5	A	29	HIS	0	-0.067	-0.035	9.897	0.080	0.080	0.000	0.000	0.000	0.000
6	A	30	GLN	0	0.041	0.025	13.414	0.043	0.043	0.000	0.000	0.000	0.000
7	A	31	THR	0	-0.027	-0.030	16.393	0.022	0.022	0.000	0.000	0.000	0.000
8	A	32	GLN	0	-0.005	-0.016	19.721	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	33	ILE	0	0.027	0.017	22.676	0.027	0.027	0.000	0.000	0.000	0.000
10	A	34	PRO	0	-0.051	-0.007	25.343	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	35	ILE	0	-0.021	-0.010	24.014	0.008	0.008	0.000	0.000	0.000	0.000
12	A	36	LEU	0	-0.002	-0.017	27.891	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	37	ILE	0	-0.013	-0.017	30.354	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	38	GLU	-1	-0.778	-0.888	32.504	0.002	0.002	0.000	0.000	0.000	0.000
15	A	39	ARG	1	0.803	0.920	27.037	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	40	GLN	0	-0.038	-0.017	28.200	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	41	ASP	-1	-0.770	-0.872	23.864	0.013	0.013	0.000	0.000	0.000	0.000
18	A	42	ASN	0	0.029	0.002	23.845	0.024	0.024	0.000	0.000	0.000	0.000
19	A	43	VAL	0	0.024	0.020	18.587	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	44	LEU	0	-0.004	0.020	18.468	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	45	PHE	0	0.036	0.005	13.442	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	46	TYR	0	-0.012	0.001	13.150	0.055	0.055	0.000	0.000	0.000	0.000
23	A	47	PHE	0	0.025	0.006	8.170	-0.120	-0.120	0.000	0.000	0.000	0.000
24	A	48	ARG	1	0.844	0.923	6.801	-2.114	-2.114	0.000	0.000	0.000	0.000
25	A	49	LEU	0	-0.002	0.005	3.243	-0.644	0.012	0.067	-0.218	-0.505	0.000
26	A	50	ASP	-1	-0.842	-0.931	3.725	2.221	2.400	0.000	-0.034	-0.145	0.000
27	A	51	ALA	0	-0.015	-0.002	4.636	2.299	2.433	-0.001	-0.007	-0.126	0.000
28	A	52	LYS	1	0.907	0.948	5.547	-5.871	-5.871	0.000	0.000	0.000	0.000
29	A	53	GLU	-1	-0.925	-0.963	4.441	-1.146	-1.026	-0.001	-0.007	-0.111	0.000
30	A	54	SER	0	-0.039	-0.003	4.557	0.061	0.158	-0.001	-0.003	-0.094	0.000
31	A	55	ARG	1	0.863	0.920	6.930	-0.147	-0.147	0.000	0.000	0.000	0.000
32	A	56	MET	0	-0.039	-0.004	9.618	0.131	0.131	0.000	0.000	0.000	0.000
33	A	57	MET	0	0.025	0.023	6.086	-0.254	-0.254	0.000	0.000	0.000	0.000
34	A	58	ASP	-1	-0.816	-0.902	9.479	-0.518	-0.518	0.000	0.000	0.000	0.000
35	A	59	GLU	-1	-0.877	-0.951	10.992	-0.525	-0.525	0.000	0.000	0.000	0.000
36	A	60	ILE	0	-0.012	0.005	10.064	-0.164	-0.164	0.000	0.000	0.000	0.000
37	A	61	VAL	0	-0.042	-0.008	12.353	0.114	0.114	0.000	0.000	0.000	0.000
38	A	62	LEU	0	0.006	-0.005	13.931	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	63	ASP	-1	-0.783	-0.889	16.552	-0.354	-0.354	0.000	0.000	0.000	0.000
40	A	64	PHE	0	0.002	-0.004	19.311	0.009	0.009	0.000	0.000	0.000	0.000
41	A	65	GLY	0	0.008	0.004	22.623	0.036	0.036	0.000	0.000	0.000	0.000
42	A	66	LYS	1	0.828	0.896	22.261	0.321	0.321	0.000	0.000	0.000	0.000
43	A	67	SER	0	-0.011	-0.003	24.804	0.020	0.020	0.000	0.000	0.000	0.000
44	A	68	VAL	0	-0.062	-0.014	27.094	0.001	0.001	0.000	0.000	0.000	0.000
45	A	69	ASN	0	0.020	-0.009	30.838	0.004	0.004	0.000	0.000	0.000	0.000
46	A	70	LEU	0	0.046	0.020	25.614	0.005	0.005	0.000	0.000	0.000	0.000
47	A	71	SER	0	0.019	-0.004	29.363	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.718	-0.813	31.541	-0.079	-0.079	0.000	0.000	0.000	0.000
49	A	73	VAL	0	-0.051	-0.020	25.452	0.010	0.010	0.000	0.000	0.000	0.000
50	A	74	GLN	0	0.014	0.009	28.824	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	75	ALA	0	-0.039	-0.036	25.460	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	76	VAL	0	0.005	0.018	19.648	0.005	0.005	0.000	0.000	0.000	0.000
53	A	77	LYS	1	0.809	0.899	20.441	0.019	0.019	0.000	0.000	0.000	0.000
54	A	78	LEU	0	0.024	0.019	13.040	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	79	TYR	0	-0.029	-0.041	16.241	0.017	0.017	0.000	0.000	0.000	0.000
56	A	80	TYR	0	-0.041	-0.034	11.633	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	81	GLY	0	0.022	0.013	14.322	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	82	GLY	0	0.009	-0.009	15.658	0.006	0.006	0.000	0.000	0.000	0.000
59	A	83	THR	0	0.001	-0.049	12.044	0.098	0.098	0.000	0.000	0.000	0.000
60	A	84	GLU	-1	-0.852	-0.913	12.436	0.834	0.834	0.000	0.000	0.000	0.000
61	A	85	ALA	0	-0.020	-0.005	14.428	0.001	0.001	0.000	0.000	0.000	0.000
62	A	86	LEU	0	0.019	-0.006	14.328	0.109	0.109	0.000	0.000	0.000	0.000
63	A	87	GLN	0	0.015	0.007	15.447	0.168	0.168	0.000	0.000	0.000	0.000
64	A	88	ASP	-1	-0.850	-0.932	16.133	0.740	0.740	0.000	0.000	0.000	0.000
65	A	89	LYS	1	0.855	0.933	9.288	-2.362	-2.362	0.000	0.000	0.000	0.000
66	A	90	GLY	0	-0.021	-0.015	11.576	0.223	0.223	0.000	0.000	0.000	0.000
67	A	91	LYS	1	0.917	0.957	13.853	-0.755	-0.755	0.000	0.000	0.000	0.000
68	A	92	LYS	1	0.899	0.964	8.362	-2.614	-2.614	0.000	0.000	0.000	0.000
69	A	93	ARG	1	0.925	0.948	11.871	-0.850	-0.850	0.000	0.000	0.000	0.000
70	A	94	PHE	0	0.050	0.014	9.844	0.302	0.302	0.000	0.000	0.000	0.000
71	A	95	ALA	0	0.015	0.006	12.550	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	96	PRO	0	-0.030	0.001	14.913	0.039	0.039	0.000	0.000	0.000	0.000
73	A	97	VAL	0	-0.031	-0.016	16.946	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	98	ASP	-1	-0.904	-0.938	19.438	0.252	0.252	0.000	0.000	0.000	0.000
75	A	99	TYR	0	0.007	-0.018	15.053	0.015	0.015	0.000	0.000	0.000	0.000
76	A	100	ILE	0	0.026	0.014	21.926	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	101	SER	0	0.001	0.019	25.214	0.007	0.007	0.000	0.000	0.000	0.000
78	A	102	SER	0	0.030	0.006	27.977	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	103	HIS	0	0.031	-0.002	29.708	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	104	ARG	1	0.920	0.969	27.812	-0.172	-0.172	0.000	0.000	0.000	0.000
81	A	105	PRO	0	0.067	0.023	33.373	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	106	GLY	0	0.002	0.010	36.834	0.002	0.002	0.000	0.000	0.000	0.000
83	A	107	ASN	0	-0.074	-0.042	30.984	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	108	THR	0	0.011	0.014	30.825	0.006	0.006	0.000	0.000	0.000	0.000
85	A	109	LEU	0	0.038	0.014	30.413	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	110	ALA	0	0.025	0.014	28.017	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	111	ALA	0	-0.007	-0.004	23.238	0.014	0.014	0.000	0.000	0.000	0.000
88	A	112	ILE	0	-0.030	-0.022	25.068	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	113	PRO	0	0.055	0.019	24.422	0.019	0.019	0.000	0.000	0.000	0.000
90	A	114	SER	0	-0.014	-0.004	24.273	0.000	0.000	0.000	0.000	0.000	0.000
91	A	115	TYR	0	-0.049	-0.027	21.173	0.026	0.026	0.000	0.000	0.000	0.000
92	A	116	SER	0	-0.040	-0.022	19.324	0.027	0.027	0.000	0.000	0.000	0.000
93	A	117	ILE	0	0.035	0.041	18.656	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	118	LYS	1	0.888	0.957	18.494	0.013	0.013	0.000	0.000	0.000	0.000
95	A	119	CYS	0	-0.049	-0.030	15.778	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.007	0.011	17.619	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	121	GLU	-1	-0.895	-0.961	19.329	-0.046	-0.046	0.000	0.000	0.000	0.000
98	A	122	ALA	0	0.012	0.015	21.728	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	123	LEU	0	0.002	-0.007	23.506	0.008	0.008	0.000	0.000	0.000	0.000
100	A	124	GLN	0	-0.038	-0.022	27.223	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	125	PRO	0	0.001	0.031	24.253	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	126	SER	0	0.025	0.006	25.568	0.002	0.002	0.000	0.000	0.000	0.000
103	A	127	ALA	0	0.007	-0.005	23.841	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	128	LYS	1	0.894	0.948	18.543	0.455	0.455	0.000	0.000	0.000	0.000
105	A	129	VAL	0	0.008	0.010	18.143	0.029	0.029	0.000	0.000	0.000	0.000
106	A	130	VAL	0	0.005	-0.006	16.397	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	131	LEU	0	-0.024	-0.012	15.478	0.057	0.057	0.000	0.000	0.000	0.000
108	A	132	LYS	1	0.972	0.973	15.012	0.322	0.322	0.000	0.000	0.000	0.000
109	A	133	SER	0	-0.040	-0.013	12.556	0.032	0.032	0.000	0.000	0.000	0.000
110	A	134	HIS	0	-0.047	-0.036	14.001	0.041	0.041	0.000	0.000	0.000	0.000
111	A	135	TYR	0	0.021	0.010	12.639	0.028	0.028	0.000	0.000	0.000	0.000
112	A	136	LYS	1	0.956	0.965	12.011	-0.104	-0.104	0.000	0.000	0.000	0.000
113	A	137	LEU	0	-0.002	0.011	7.090	0.066	0.066	0.000	0.000	0.000	0.000
114	A	138	PHE	0	0.008	-0.003	11.244	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	139	PRO	0	0.003	0.019	10.788	0.255	0.255	0.000	0.000	0.000	0.000
116	A	140	GLY	0	0.051	0.012	10.039	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	141	ILE	0	-0.032	0.007	7.660	0.422	0.422	0.000	0.000	0.000	0.000
118	A	142	ASN	0	-0.001	0.055	8.085	-0.773	-0.773	0.000	0.000	0.000	0.000
119	A	143	PHE	0	0.020	0.008	8.783	0.173	0.173	0.000	0.000	0.000	0.000
120	A	144	PHE	0	0.023	0.012	9.311	-0.101	-0.101	0.000	0.000	0.000	0.000
121	A	145	TRP	0	-0.027	-0.025	12.378	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	146	ILE	0	0.030	0.018	14.274	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	147	SER	0	-0.041	-0.024	16.938	0.026	0.026	0.000	0.000	0.000	0.000
124	A	148	LEU	0	0.009	0.013	20.712	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	149	GLN	0	0.016	0.003	23.461	0.019	0.019	0.000	0.000	0.000	0.000
126	A	150	MET	0	0.007	0.014	26.925	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	151	LYS	1	0.893	0.956	29.927	0.102	0.102	0.000	0.000	0.000	0.000
128	A	152	PRO	0	0.061	0.038	33.285	0.001	0.001	0.000	0.000	0.000	0.000
129	A	153	GLU	-1	-0.883	-0.954	36.302	-0.054	-0.054	0.000	0.000	0.000	0.000
130	A	154	THR	0	-0.017	0.001	32.055	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	155	SER	0	0.014	0.012	35.107	0.011	0.011	0.000	0.000	0.000	0.000
132	A	156	LEU	0	0.036	0.002	34.531	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	157	PHE	0	-0.025	-0.024	34.583	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	158	THR	0	-0.082	-0.073	30.081	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	159	LYS	1	0.858	0.957	28.617	0.115	0.115	0.000	0.000	0.000	0.000
136	A	160	ILE	0	0.026	0.008	23.292	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	161	SER	0	0.019	-0.001	22.014	0.008	0.008	0.000	0.000	0.000	0.000
138	A	162	SER	0	-0.025	-0.027	18.690	0.022	0.022	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.813	-0.878	17.141	-0.428	-0.428	0.000	0.000	0.000	0.000
140	A	164	LEU	0	0.007	0.004	9.412	0.016	0.016	0.000	0.000	0.000	0.000
141	A	165	GLN	0	-0.080	-0.034	13.195	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	166	SER	0	-0.008	-0.005	9.971	-0.125	-0.125	0.000	0.000	0.000	0.000
143	A	167	VAL	0	0.053	0.023	6.173	0.242	0.242	0.000	0.000	0.000	0.000
144	A	168	LYS	1	0.838	0.932	6.834	0.539	0.539	0.000	0.000	0.000	0.000
145	A	169	ILE	0	0.023	-0.009	3.394	0.011	0.331	0.031	-0.069	-0.281	0.000
146	A	170	ASP	-1	-0.798	-0.888	7.110	-0.700	-0.700	0.000	0.000	0.000	0.000
147	A	171	GLY	0	-0.027	-0.022	9.573	-0.083	-0.083	0.000	0.000	0.000	0.000
148	A	172	LYS	1	0.906	0.949	7.553	1.485	1.485	0.000	0.000	0.000	0.000
149	A	173	GLU	-1	-0.866	-0.940	7.560	-1.540	-1.540	0.000	0.000	0.000	0.000
150	A	174	ALA	0	-0.022	-0.001	2.370	-0.641	-0.586	0.957	-0.276	-0.736	0.001
151	A	175	ILE	0	-0.017	-0.010	2.439	-0.847	0.569	1.589	-0.747	-2.257	-0.001
152	A	176	CYS	0	0.007	-0.008	2.785	-4.571	-3.009	0.370	-1.073	-0.859	-0.013
153	A	177	GLU	-1	-0.930	-0.963	5.341	0.624	0.624	0.000	0.000	0.000	0.000
154	A	178	GLU	-1	-0.909	-0.967	6.654	-0.342	-0.342	0.000	0.000	0.000	0.000
155	A	179	ARG	1	0.886	0.939	10.233	-0.119	-0.119	0.000	0.000	0.000	0.000
156	A	180	SER	0	-0.007	0.021	12.471	0.068	0.068	0.000	0.000	0.000	0.000
157	A	181	PRO	0	0.015	-0.004	15.230	-0.078	-0.078	0.000	0.000	0.000	0.000
158	A	182	LYS	1	0.951	0.969	12.807	0.884	0.884	0.000	0.000	0.000	0.000
159	A	183	ASP	-1	-0.923	-0.949	18.193	-0.247	-0.247	0.000	0.000	0.000	0.000
160	A	184	ILE	0	-0.025	-0.003	18.592	0.039	0.039	0.000	0.000	0.000	0.000
161	A	185	ILE	0	-0.013	-0.003	22.170	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	186	HIS	1	0.811	0.908	19.945	0.196	0.196	0.000	0.000	0.000	0.000
163	A	187	ARG	1	0.935	0.967	25.242	0.080	0.080	0.000	0.000	0.000	0.000
164	A	188	MET	0	0.023	0.031	27.685	0.008	0.008	0.000	0.000	0.000	0.000
165	A	189	ALA	0	0.009	-0.007	31.104	0.004	0.004	0.000	0.000	0.000	0.000
166	A	190	VAL	0	0.010	0.032	33.223	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	191	GLY	0	0.013	0.010	35.377	0.004	0.004	0.000	0.000	0.000	0.000
168	A	192	VAL	0	-0.035	-0.017	35.939	0.000	0.000	0.000	0.000	0.000	0.000
169	A	193	ARG	1	0.813	0.890	38.619	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	194	HIS	1	0.783	0.877	33.950	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	195	ALA	0	0.045	0.028	35.148	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	196	GLY	0	0.011	-0.007	37.020	0.001	0.001	0.000	0.000	0.000	0.000
173	A	197	ASP	-1	-0.836	-0.893	39.690	0.037	0.037	0.000	0.000	0.000	0.000
174	A	198	ASP	-1	-0.880	-0.947	41.625	0.032	0.032	0.000	0.000	0.000	0.000
175	A	199	GLY	0	0.002	0.009	43.908	0.000	0.000	0.000	0.000	0.000	0.000
176	A	200	SER	0	-0.018	0.011	42.975	0.004	0.004	0.000	0.000	0.000	0.000
177	A	201	ALA	0	-0.026	-0.004	39.826	0.002	0.002	0.000	0.000	0.000	0.000
178	A	202	SER	0	-0.069	-0.062	38.601	0.005	0.005	0.000	0.000	0.000	0.000
179	A	203	PHE	0	0.015	0.007	39.089	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	204	ARG	1	0.785	0.865	38.123	-0.073	-0.073	0.000	0.000	0.000	0.000
181	A	205	ILE	0	0.019	0.014	40.282	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	206	PRO	0	-0.019	0.019	39.395	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	207	GLY	0	0.062	0.020	42.464	0.000	0.000	0.000	0.000	0.000	0.000
184	A	208	LEU	0	-0.068	-0.036	42.085	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	209	VAL	0	0.000	0.008	45.632	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	210	THR	0	0.005	-0.016	47.503	0.001	0.001	0.000	0.000	0.000	0.000
187	A	211	SER	0	-0.027	-0.017	49.822	0.000	0.000	0.000	0.000	0.000	0.000
188	A	212	ASN	0	0.060	0.020	53.211	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	213	LYS	1	0.832	0.920	55.210	0.006	0.006	0.000	0.000	0.000	0.000
190	A	214	GLY	0	0.027	0.014	51.270	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	215	THR	0	-0.114	-0.092	49.688	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	216	LEU	0	-0.023	0.010	44.005	0.002	0.002	0.000	0.000	0.000	0.000
193	A	217	LEU	0	-0.009	-0.025	47.903	0.002	0.002	0.000	0.000	0.000	0.000
194	A	218	GLY	0	0.029	0.012	44.940	0.000	0.000	0.000	0.000	0.000	0.000
195	A	219	VAL	0	-0.004	0.001	45.885	0.001	0.001	0.000	0.000	0.000	0.000
196	A	220	TYR	0	0.017	-0.042	43.159	0.002	0.002	0.000	0.000	0.000	0.000
197	A	221	ASP	-1	-0.733	-0.829	43.905	0.052	0.052	0.000	0.000	0.000	0.000
198	A	222	VAL	0	-0.038	-0.035	43.904	0.001	0.001	0.000	0.000	0.000	0.000
199	A	223	ARG	1	0.791	0.894	41.915	-0.071	-0.071	0.000	0.000	0.000	0.000
200	A	224	TYR	0	0.018	-0.005	43.145	0.005	0.005	0.000	0.000	0.000	0.000
201	A	225	ASN	0	0.012	-0.002	44.041	0.002	0.002	0.000	0.000	0.000	0.000
202	A	226	SER	0	-0.013	-0.009	40.929	0.007	0.007	0.000	0.000	0.000	0.000
203	A	227	SER	0	0.022	0.019	37.183	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	228	VAL	0	-0.044	-0.005	40.085	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	229	ASP	-1	-0.838	-0.944	42.378	0.064	0.064	0.000	0.000	0.000	0.000
206	A	230	LEU	0	-0.115	0.010	44.581	0.002	0.002	0.000	0.000	0.000	0.000
207	A	231	GLN	0	-0.008	-0.035	48.318	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	232	GLU	-1	-0.784	-0.898	46.259	0.078	0.078	0.000	0.000	0.000	0.000
209	A	233	TYR	0	-0.036	-0.007	48.966	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	234	VAL	0	-0.040	-0.023	46.840	0.002	0.002	0.000	0.000	0.000	0.000
211	A	235	ASP	-1	-0.749	-0.839	48.882	0.038	0.038	0.000	0.000	0.000	0.000
212	A	236	VAL	0	0.014	-0.007	48.653	0.002	0.002	0.000	0.000	0.000	0.000
213	A	237	GLY	0	0.004	-0.005	47.724	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	238	LEU	0	-0.010	-0.029	48.100	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	239	SER	0	-0.004	0.029	44.917	0.001	0.001	0.000	0.000	0.000	0.000
216	A	240	ARG	1	0.840	0.927	46.933	0.001	0.001	0.000	0.000	0.000	0.000
217	A	241	SER	0	0.019	0.008	45.182	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	242	THR	0	0.013	-0.003	47.265	0.000	0.000	0.000	0.000	0.000	0.000
219	A	243	ASP	-1	-0.807	-0.884	44.737	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	244	GLY	0	0.032	0.019	44.427	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	245	GLY	0	0.024	-0.002	42.151	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	246	LYS	1	0.777	0.888	37.199	0.038	0.038	0.000	0.000	0.000	0.000
223	A	247	THR	0	-0.094	-0.070	40.699	0.003	0.003	0.000	0.000	0.000	0.000
224	A	248	TRP	0	0.001	-0.006	40.810	0.003	0.003	0.000	0.000	0.000	0.000
225	A	249	GLU	-1	-0.832	-0.908	44.983	0.001	0.001	0.000	0.000	0.000	0.000
226	A	250	LYS	1	0.956	0.971	47.307	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	251	MET	0	-0.027	0.023	46.574	0.000	0.000	0.000	0.000	0.000	0.000
228	A	252	ARG	1	0.786	0.898	48.500	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	253	LEU	0	0.031	0.006	50.072	0.001	0.001	0.000	0.000	0.000	0.000
230	A	254	PRO	0	-0.072	-0.015	51.606	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	255	LEU	0	-0.018	-0.011	53.547	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	256	SER	0	0.007	-0.011	53.475	0.002	0.002	0.000	0.000	0.000	0.000
233	A	257	PHE	0	0.005	-0.004	55.421	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	258	GLY	0	0.020	0.023	56.281	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	259	GLU	-1	-0.934	-0.980	57.479	0.043	0.043	0.000	0.000	0.000	0.000
236	A	260	TYR	0	-0.036	-0.015	59.889	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	261	ASP	-1	-0.904	-0.981	61.877	0.036	0.036	0.000	0.000	0.000	0.000
238	A	262	GLY	0	0.005	0.024	63.711	0.000	0.000	0.000	0.000	0.000	0.000
239	A	263	LEU	0	-0.043	-0.009	59.263	0.002	0.002	0.000	0.000	0.000	0.000
240	A	264	PRO	0	0.042	0.005	56.166	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	265	ALA	0	0.070	0.042	54.162	0.000	0.000	0.000	0.000	0.000	0.000
242	A	266	ALA	0	-0.032	-0.023	51.152	0.000	0.000	0.000	0.000	0.000	0.000
243	A	267	GLN	0	-0.039	-0.010	52.665	0.001	0.001	0.000	0.000	0.000	0.000
244	A	268	ASN	0	0.004	0.010	54.653	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	269	GLY	0	0.064	0.057	51.826	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	270	VAL	0	-0.047	-0.042	51.801	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	271	GLY	0	0.008	0.001	48.601	0.000	0.000	0.000	0.000	0.000	0.000
248	A	272	ASP	-1	-0.894	-0.977	45.848	0.051	0.051	0.000	0.000	0.000	0.000
249	A	273	PRO	0	-0.023	0.018	46.474	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	274	SER	0	0.009	-0.002	48.036	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	275	ILE	0	-0.027	-0.026	48.714	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	276	LEU	0	-0.025	0.027	50.873	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	277	VAL	0	-0.003	-0.007	52.610	0.000	0.000	0.000	0.000	0.000	0.000
254	A	278	ASP	-1	-0.753	-0.872	55.207	0.003	0.003	0.000	0.000	0.000	0.000
255	A	279	THR	0	0.025	-0.010	55.813	0.000	0.000	0.000	0.000	0.000	0.000
256	A	280	GLN	0	0.007	0.012	58.579	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	281	THR	0	-0.072	-0.065	61.610	0.000	0.000	0.000	0.000	0.000	0.000
258	A	282	ASN	0	-0.073	-0.031	57.017	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	283	THR	0	-0.010	0.004	58.880	0.001	0.001	0.000	0.000	0.000	0.000
260	A	284	ILE	0	-0.040	-0.008	53.881	0.000	0.000	0.000	0.000	0.000	0.000
261	A	285	TRP	0	0.053	0.016	56.114	0.002	0.002	0.000	0.000	0.000	0.000
262	A	286	VAL	0	0.005	-0.001	51.915	0.000	0.000	0.000	0.000	0.000	0.000
263	A	287	VAL	0	-0.021	-0.005	53.304	0.000	0.000	0.000	0.000	0.000	0.000
264	A	288	ALA	0	0.011	-0.011	52.089	0.001	0.001	0.000	0.000	0.000	0.000
265	A	289	ALA	0	0.032	0.027	52.045	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	290	TRP	0	-0.050	-0.019	53.194	0.001	0.001	0.000	0.000	0.000	0.000
267	A	291	THR	0	0.002	-0.004	52.736	0.000	0.000	0.000	0.000	0.000	0.000
268	A	292	HIS	1	0.847	0.944	55.525	-0.040	-0.040	0.000	0.000	0.000	0.000
269	A	293	GLY	0	0.061	0.016	57.733	0.000	0.000	0.000	0.000	0.000	0.000
270	A	294	MET	0	-0.023	-0.004	54.303	0.003	0.003	0.000	0.000	0.000	0.000
271	A	295	GLY	0	-0.001	0.003	53.963	0.003	0.003	0.000	0.000	0.000	0.000
272	A	296	ASN	0	-0.027	-0.023	48.182	0.002	0.002	0.000	0.000	0.000	0.000
273	A	297	GLN	0	0.007	0.015	48.934	0.006	0.006	0.000	0.000	0.000	0.000
274	A	298	ARG	1	0.905	0.907	44.778	-0.082	-0.082	0.000	0.000	0.000	0.000
275	A	299	ALA	0	0.132	0.030	48.781	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	300	TRP	0	-0.013	0.004	48.204	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	301	TRP	0	-0.072	-0.046	46.385	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	302	SER	0	-0.023	-0.012	51.792	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	303	SER	0	0.002	0.023	54.155	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	304	HIS	0	-0.070	-0.051	56.190	0.002	0.002	0.000	0.000	0.000	0.000
281	A	305	PRO	0	-0.010	-0.006	59.239	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	306	GLY	0	0.003	0.017	62.028	0.000	0.000	0.000	0.000	0.000	0.000
283	A	307	MET	0	-0.008	0.009	63.774	0.000	0.000	0.000	0.000	0.000	0.000
284	A	308	ASP	-1	-0.802	-0.907	64.235	0.035	0.035	0.000	0.000	0.000	0.000
285	A	309	LEU	0	0.012	-0.009	62.005	0.002	0.002	0.000	0.000	0.000	0.000
286	A	310	TYR	0	-0.052	-0.021	61.502	0.002	0.002	0.000	0.000	0.000	0.000
287	A	311	GLN	0	-0.030	0.000	62.427	0.001	0.001	0.000	0.000	0.000	0.000
288	A	312	THR	0	-0.041	-0.017	59.145	0.002	0.002	0.000	0.000	0.000	0.000
289	A	313	ALA	0	-0.010	-0.016	55.441	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	314	GLN	0	-0.033	-0.002	57.377	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	315	LEU	0	-0.004	0.006	55.926	0.001	0.001	0.000	0.000	0.000	0.000
292	A	316	VAL	0	-0.010	-0.009	57.351	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	317	MET	0	-0.019	-0.002	57.111	0.000	0.000	0.000	0.000	0.000	0.000
294	A	318	ALA	0	0.038	0.026	56.956	0.000	0.000	0.000	0.000	0.000	0.000
295	A	319	LYS	1	0.953	0.975	58.015	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	320	SER	0	-0.001	-0.003	57.500	0.000	0.000	0.000	0.000	0.000	0.000
297	A	321	THR	0	0.054	0.018	59.412	0.000	0.000	0.000	0.000	0.000	0.000
298	A	322	ASP	-1	-0.865	-0.906	59.616	0.004	0.004	0.000	0.000	0.000	0.000
299	A	323	ASP	-1	-0.743	-0.830	55.209	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	324	GLY	0	0.086	0.045	54.372	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	325	LYS	1	0.783	0.895	54.739	0.001	0.001	0.000	0.000	0.000	0.000
302	A	326	THR	0	-0.020	-0.029	56.486	0.002	0.002	0.000	0.000	0.000	0.000
303	A	327	TRP	0	0.041	0.016	53.706	0.000	0.000	0.000	0.000	0.000	0.000
304	A	328	SER	0	-0.054	-0.027	59.268	0.000	0.000	0.000	0.000	0.000	0.000
305	A	329	LYS	1	0.968	0.979	60.643	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	330	PRO	0	0.058	0.034	59.495	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	331	ILE	0	-0.041	-0.013	61.165	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	332	ASN	0	0.009	0.002	61.630	0.001	0.001	0.000	0.000	0.000	0.000
309	A	333	ILE	0	0.017	-0.003	59.621	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	334	THR	0	0.032	0.000	61.527	0.000	0.000	0.000	0.000	0.000	0.000
311	A	335	GLU	-1	-0.913	-0.975	62.932	0.025	0.025	0.000	0.000	0.000	0.000
312	A	336	GLN	0	-0.042	-0.006	64.870	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	337	VAL	0	-0.033	-0.018	60.876	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	338	LYS	1	0.798	0.911	60.239	-0.037	-0.037	0.000	0.000	0.000	0.000
315	A	339	ASP	-1	-0.776	-0.855	62.309	0.031	0.031	0.000	0.000	0.000	0.000
316	A	340	PRO	0	0.028	-0.006	62.782	0.002	0.002	0.000	0.000	0.000	0.000
317	A	341	SER	0	-0.085	-0.066	63.735	0.002	0.002	0.000	0.000	0.000	0.000
318	A	342	TRP	0	0.015	0.000	58.746	0.002	0.002	0.000	0.000	0.000	0.000
319	A	343	TYR	0	-0.016	-0.011	56.385	0.001	0.001	0.000	0.000	0.000	0.000
320	A	344	PHE	0	-0.002	0.002	50.922	0.001	0.001	0.000	0.000	0.000	0.000
321	A	345	LEU	0	-0.005	0.005	55.716	0.000	0.000	0.000	0.000	0.000	0.000
322	A	346	LEU	0	-0.032	-0.001	49.678	0.000	0.000	0.000	0.000	0.000	0.000
323	A	347	GLN	0	0.041	0.007	50.178	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	348	GLY	0	-0.025	-0.012	49.013	0.004	0.004	0.000	0.000	0.000	0.000
325	A	349	PRO	0	-0.018	-0.007	45.070	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	350	GLY	0	0.028	0.007	45.561	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	351	ARG	1	0.851	0.922	46.102	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	352	GLY	0	0.000	-0.013	48.823	0.002	0.002	0.000	0.000	0.000	0.000
329	A	353	ILE	0	-0.057	-0.036	51.425	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	354	THR	0	0.002	0.005	53.918	0.002	0.002	0.000	0.000	0.000	0.000
331	A	355	MET	0	-0.051	-0.012	56.520	0.000	0.000	0.000	0.000	0.000	0.000
332	A	356	SER	0	0.050	0.007	58.339	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	357	ASP	-1	-0.900	-0.944	60.143	0.002	0.002	0.000	0.000	0.000	0.000
334	A	358	GLY	0	0.014	0.015	61.743	0.001	0.001	0.000	0.000	0.000	0.000
335	A	359	THR	0	-0.113	-0.059	60.993	0.002	0.002	0.000	0.000	0.000	0.000
336	A	360	LEU	0	-0.050	0.001	58.713	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	361	VAL	0	0.031	-0.001	55.196	0.002	0.002	0.000	0.000	0.000	0.000
338	A	362	PHE	0	0.040	0.006	52.604	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	363	PRO	0	0.002	0.005	49.774	0.001	0.001	0.000	0.000	0.000	0.000
340	A	364	THR	0	-0.051	-0.031	52.459	0.000	0.000	0.000	0.000	0.000	0.000
341	A	365	GLN	0	0.027	0.000	47.857	0.003	0.003	0.000	0.000	0.000	0.000
342	A	366	PHE	0	0.036	0.012	52.673	0.000	0.000	0.000	0.000	0.000	0.000
343	A	367	ILE	0	-0.020	0.012	51.605	0.001	0.001	0.000	0.000	0.000	0.000
344	A	368	ASP	-1	-0.756	-0.861	54.734	0.044	0.044	0.000	0.000	0.000	0.000
345	A	369	SER	0	0.064	0.022	57.588	0.003	0.003	0.000	0.000	0.000	0.000
346	A	370	THR	0	-0.085	-0.059	56.830	0.002	0.002	0.000	0.000	0.000	0.000
347	A	371	ARG	1	0.878	0.929	52.904	-0.057	-0.057	0.000	0.000	0.000	0.000
348	A	372	VAL	0	-0.021	-0.007	51.621	0.004	0.004	0.000	0.000	0.000	0.000
349	A	373	PRO	0	-0.037	-0.008	48.607	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	374	ASN	0	-0.021	-0.029	51.522	0.000	0.000	0.000	0.000	0.000	0.000
351	A	375	ALA	0	0.061	0.039	49.631	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	376	GLY	0	0.018	-0.004	51.775	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	377	ILE	0	-0.028	0.003	53.516	0.000	0.000	0.000	0.000	0.000	0.000
354	A	378	MET	0	-0.032	-0.002	55.959	0.000	0.000	0.000	0.000	0.000	0.000
355	A	379	TYR	0	-0.027	-0.046	58.157	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	380	SER	0	0.045	0.045	60.712	0.000	0.000	0.000	0.000	0.000	0.000
357	A	381	LYS	1	0.981	0.975	63.219	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	382	ASP	-1	-0.853	-0.910	65.875	0.010	0.010	0.000	0.000	0.000	0.000
359	A	383	ARG	1	0.802	0.881	62.543	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	384	GLY	0	0.061	0.025	63.100	0.000	0.000	0.000	0.000	0.000	0.000
361	A	385	LYS	1	0.835	0.931	63.798	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	386	THR	0	-0.069	-0.043	66.760	0.001	0.001	0.000	0.000	0.000	0.000
363	A	387	TRP	0	0.036	0.003	58.687	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	388	LYS	1	0.908	0.952	62.991	-0.014	-0.014	0.000	0.000	0.000	0.000
365	A	389	MET	0	0.051	0.043	57.915	0.000	0.000	0.000	0.000	0.000	0.000
366	A	390	HIS	0	-0.082	-0.020	61.114	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	391	ASN	0	0.001	0.002	60.376	0.002	0.002	0.000	0.000	0.000	0.000
368	A	392	MET	0	-0.020	0.001	55.313	0.000	0.000	0.000	0.000	0.000	0.000
369	A	393	ALA	0	-0.005	0.007	52.525	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	394	ARG	1	0.870	0.929	46.647	-0.040	-0.040	0.000	0.000	0.000	0.000
371	A	395	THR	0	0.058	0.042	52.276	0.001	0.001	0.000	0.000	0.000	0.000
372	A	396	ASN	0	0.043	0.020	46.940	0.001	0.001	0.000	0.000	0.000	0.000
373	A	397	THR	0	-0.045	-0.014	47.118	0.002	0.002	0.000	0.000	0.000	0.000
374	A	398	THR	0	0.030	0.007	45.132	0.000	0.000	0.000	0.000	0.000	0.000
375	A	399	GLU	-1	-0.757	-0.847	42.699	0.054	0.054	0.000	0.000	0.000	0.000
376	A	400	ALA	0	0.035	0.009	45.399	0.000	0.000	0.000	0.000	0.000	0.000
377	A	401	GLN	0	-0.013	-0.004	44.709	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	402	VAL	0	-0.007	-0.008	47.450	0.000	0.000	0.000	0.000	0.000	0.000
379	A	403	VAL	0	-0.011	0.005	47.788	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	404	GLU	-1	-0.743	-0.874	50.784	0.001	0.001	0.000	0.000	0.000	0.000
381	A	405	THR	0	-0.013	0.010	50.262	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	406	GLU	-1	-0.892	-0.952	52.848	-0.008	-0.008	0.000	0.000	0.000	0.000
383	A	407	PRO	0	0.024	0.010	56.442	0.002	0.002	0.000	0.000	0.000	0.000
384	A	408	GLY	0	-0.054	-0.019	59.504	0.000	0.000	0.000	0.000	0.000	0.000
385	A	409	VAL	0	-0.078	-0.029	54.995	0.002	0.002	0.000	0.000	0.000	0.000
386	A	410	LEU	0	-0.006	-0.012	54.313	0.000	0.000	0.000	0.000	0.000	0.000
387	A	411	MET	0	-0.010	-0.005	47.905	0.002	0.002	0.000	0.000	0.000	0.000
388	A	412	LEU	0	-0.021	-0.025	49.671	0.000	0.000	0.000	0.000	0.000	0.000
389	A	413	ASN	0	0.048	0.033	42.458	0.006	0.006	0.000	0.000	0.000	0.000
390	A	414	MET	0	-0.022	-0.017	45.566	0.002	0.002	0.000	0.000	0.000	0.000
391	A	415	ARG	1	0.844	0.934	41.135	-0.068	-0.068	0.000	0.000	0.000	0.000
392	A	416	ASP	-1	-0.801	-0.926	42.318	0.051	0.051	0.000	0.000	0.000	0.000
393	A	417	ASN	0	0.001	-0.010	42.170	0.005	0.005	0.000	0.000	0.000	0.000
394	A	418	ARG	1	0.749	0.873	42.806	-0.046	-0.046	0.000	0.000	0.000	0.000
395	A	419	GLY	0	-0.022	-0.019	39.653	0.005	0.005	0.000	0.000	0.000	0.000
396	A	420	GLY	0	0.044	0.019	36.549	0.000	0.000	0.000	0.000	0.000	0.000
397	A	421	SER	0	-0.038	-0.040	36.830	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	422	ARG	1	0.845	0.920	39.249	-0.039	-0.039	0.000	0.000	0.000	0.000
399	A	423	ALA	0	-0.003	0.013	41.575	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	424	VAL	0	0.003	-0.004	44.898	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	425	ALA	0	0.008	-0.003	47.444	0.001	0.001	0.000	0.000	0.000	0.000
402	A	426	ILE	0	0.021	0.020	51.258	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	427	THR	0	0.023	0.025	53.956	0.001	0.001	0.000	0.000	0.000	0.000
404	A	428	LYS	1	1.038	1.011	57.325	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	429	ASP	-1	-0.791	-0.811	60.145	0.012	0.012	0.000	0.000	0.000	0.000
406	A	430	LEU	0	-0.026	-0.024	59.668	0.001	0.001	0.000	0.000	0.000	0.000
407	A	431	GLY	0	0.076	0.024	58.622	0.001	0.001	0.000	0.000	0.000	0.000
408	A	432	LYS	1	0.879	0.952	59.532	-0.012	-0.012	0.000	0.000	0.000	0.000
409	A	433	THR	0	-0.082	-0.123	60.814	0.001	0.001	0.000	0.000	0.000	0.000
410	A	434	TRP	0	0.017	0.001	53.898	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	435	THR	0	-0.056	-0.020	54.665	0.000	0.000	0.000	0.000	0.000	0.000
412	A	436	GLU	-1	-0.955	-0.978	49.542	0.025	0.025	0.000	0.000	0.000	0.000
413	A	437	HIS	0	0.060	0.044	47.410	0.000	0.000	0.000	0.000	0.000	0.000
414	A	438	PRO	0	0.036	0.009	47.502	0.003	0.003	0.000	0.000	0.000	0.000
415	A	439	SER	0	0.021	-0.004	43.319	0.003	0.003	0.000	0.000	0.000	0.000
416	A	440	SER	0	-0.045	-0.003	43.290	0.005	0.005	0.000	0.000	0.000	0.000
417	A	441	ARG	1	0.795	0.904	40.798	-0.051	-0.051	0.000	0.000	0.000	0.000
418	A	442	LYS	1	0.917	0.961	40.178	-0.020	-0.020	0.000	0.000	0.000	0.000
419	A	443	ALA	0	0.027	0.028	38.797	0.000	0.000	0.000	0.000	0.000	0.000
420	A	444	LEU	0	-0.029	0.000	37.213	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	445	GLN	0	-0.040	-0.019	30.064	0.011	0.011	0.000	0.000	0.000	0.000
422	A	446	GLU	-1	-0.776	-0.894	35.148	0.053	0.053	0.000	0.000	0.000	0.000
423	A	447	PRO	0	-0.044	-0.009	32.704	0.004	0.004	0.000	0.000	0.000	0.000
424	A	448	VAL	0	-0.032	-0.001	34.776	0.006	0.006	0.000	0.000	0.000	0.000
425	A	449	CYS	0	-0.081	-0.034	36.468	0.008	0.008	0.000	0.000	0.000	0.000
426	A	450	MET	0	0.060	0.080	38.574	-0.005	-0.005	0.000	0.000	0.000	0.000
427	A	451	ALA	0	-0.045	-0.055	38.764	0.002	0.002	0.000	0.000	0.000	0.000
428	A	452	SER	0	0.029	0.028	39.902	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	453	LEU	0	-0.034	-0.028	41.248	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	454	ILE	0	-0.032	-0.018	43.591	0.001	0.001	0.000	0.000	0.000	0.000
431	A	455	HIS	0	0.027	0.004	45.419	0.000	0.000	0.000	0.000	0.000	0.000
432	A	456	VAL	0	-0.068	-0.035	45.823	0.000	0.000	0.000	0.000	0.000	0.000
433	A	457	GLU	-1	-0.810	-0.910	48.692	-0.014	-0.014	0.000	0.000	0.000	0.000
434	A	458	ALA	0	-0.026	-0.004	50.569	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	459	GLU	-1	-0.906	-0.945	51.504	-0.023	-0.023	0.000	0.000	0.000	0.000
436	A	460	ASP	-1	-0.890	-0.946	51.377	-0.021	-0.021	0.000	0.000	0.000	0.000
437	A	461	ASN	0	-0.065	-0.074	46.527	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	462	VAL	0	-0.084	-0.052	44.720	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	463	LEU	0	-0.101	-0.062	42.204	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	464	ASP	-1	-0.934	-0.940	46.511	-0.036	-0.036	0.000	0.000	0.000	0.000
441	A	465	LYS	1	0.927	0.960	45.870	0.040	0.040	0.000	0.000	0.000	0.000
442	A	466	ASP	-1	-0.758	-0.864	48.591	-0.019	-0.019	0.000	0.000	0.000	0.000
443	A	467	ILE	0	-0.091	-0.040	43.586	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	468	LEU	0	0.022	0.027	44.164	0.003	0.003	0.000	0.000	0.000	0.000
445	A	469	LEU	0	-0.010	-0.010	40.028	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	470	PHE	0	0.044	0.002	36.953	0.006	0.006	0.000	0.000	0.000	0.000
447	A	471	SER	0	-0.005	0.017	36.223	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	472	ASN	0	0.023	0.001	34.813	0.000	0.000	0.000	0.000	0.000	0.000
449	A	473	PRO	0	0.043	0.027	31.482	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	474	ASN	0	0.040	0.042	29.527	0.005	0.005	0.000	0.000	0.000	0.000
451	A	475	THR	0	-0.037	-0.013	27.255	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	476	THR	0	0.027	0.012	30.228	0.001	0.001	0.000	0.000	0.000	0.000
453	A	477	ARG	1	0.932	0.942	29.427	-0.145	-0.145	0.000	0.000	0.000	0.000
454	A	478	GLY	0	0.030	0.033	28.624	0.006	0.006	0.000	0.000	0.000	0.000
455	A	479	ARG	1	0.878	0.933	29.713	-0.110	-0.110	0.000	0.000	0.000	0.000
456	A	480	ASN	0	0.039	0.029	26.177	-0.008	-0.008	0.000	0.000	0.000	0.000
457	A	481	HIS	1	0.906	0.913	22.325	-0.093	-0.093	0.000	0.000	0.000	0.000
458	A	482	ILE	0	0.012	0.053	27.548	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	483	THR	0	-0.054	-0.064	30.006	-0.013	-0.013	0.000	0.000	0.000	0.000
460	A	484	ILE	0	-0.001	0.004	31.825	0.006	0.006	0.000	0.000	0.000	0.000
461	A	485	LYS	1	0.873	0.934	33.187	-0.019	-0.019	0.000	0.000	0.000	0.000
462	A	486	ALA	0	0.044	0.018	36.293	0.003	0.003	0.000	0.000	0.000	0.000
463	A	487	SER	0	-0.037	-0.006	39.132	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	488	LEU	0	0.015	-0.023	41.870	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	489	ASP	-1	-0.787	-0.805	44.029	-0.018	-0.018	0.000	0.000	0.000	0.000
466	A	490	ASP	-1	-0.812	-0.922	46.273	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	491	GLY	0	-0.002	-0.004	43.637	0.004	0.004	0.000	0.000	0.000	0.000
468	A	492	LEU	0	-0.089	-0.036	43.849	0.005	0.005	0.000	0.000	0.000	0.000
469	A	493	THR	0	-0.087	-0.130	39.072	0.003	0.003	0.000	0.000	0.000	0.000
470	A	494	TRP	0	-0.052	-0.025	37.210	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	495	LEU	0	0.033	0.021	35.992	0.002	0.002	0.000	0.000	0.000	0.000
472	A	496	PRO	0	0.001	0.008	30.476	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	497	GLU	-1	-0.877	-0.961	31.750	-0.070	-0.070	0.000	0.000	0.000	0.000
474	A	498	HIS	1	0.806	0.925	33.168	0.053	0.053	0.000	0.000	0.000	0.000
475	A	499	GLN	0	0.009	-0.007	31.099	0.016	0.016	0.000	0.000	0.000	0.000
476	A	500	LEU	0	0.029	0.009	29.042	-0.012	-0.012	0.000	0.000	0.000	0.000
477	A	501	MET	0	-0.072	-0.014	24.644	0.014	0.014	0.000	0.000	0.000	0.000
478	A	502	LEU	0	-0.043	-0.019	28.064	-0.013	-0.013	0.000	0.000	0.000	0.000
479	A	503	ASP	-1	-0.709	-0.870	26.686	0.056	0.056	0.000	0.000	0.000	0.000
480	A	504	GLU	-1	-0.877	-0.935	20.177	0.040	0.040	0.000	0.000	0.000	0.000
481	A	505	GLY	0	-0.015	-0.003	23.938	0.027	0.027	0.000	0.000	0.000	0.000
482	A	506	GLU	-1	-0.850	-0.916	24.906	0.151	0.151	0.000	0.000	0.000	0.000
483	A	507	GLY	0	0.035	0.010	26.977	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	508	TRP	0	-0.045	-0.033	30.484	0.005	0.005	0.000	0.000	0.000	0.000
485	A	509	GLY	0	-0.015	-0.006	33.563	0.000	0.000	0.000	0.000	0.000	0.000
486	A	510	TYR	0	-0.019	-0.054	34.489	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	511	SER	0	-0.048	-0.063	36.508	0.001	0.001	0.000	0.000	0.000	0.000
488	A	512	CYS	0	0.014	0.022	38.568	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	513	LEU	0	0.028	0.012	38.311	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	514	THR	0	0.004	-0.015	41.924	0.003	0.003	0.000	0.000	0.000	0.000
491	A	515	MET	0	0.017	0.035	43.117	-0.005	-0.005	0.000	0.000	0.000	0.000
492	A	516	ILE	0	-0.039	-0.010	41.309	0.003	0.003	0.000	0.000	0.000	0.000
493	A	517	ASP	-1	-0.757	-0.812	45.441	-0.038	-0.038	0.000	0.000	0.000	0.000
494	A	518	ARG	1	0.917	0.957	46.822	0.034	0.034	0.000	0.000	0.000	0.000
495	A	519	GLU	-1	-0.931	-0.966	43.450	-0.057	-0.057	0.000	0.000	0.000	0.000
496	A	520	THR	0	-0.065	-0.108	40.560	-0.007	-0.007	0.000	0.000	0.000	0.000
497	A	521	ILE	0	0.035	0.031	38.426	0.005	0.005	0.000	0.000	0.000	0.000
498	A	522	GLY	0	0.007	-0.003	40.002	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	523	ILE	0	-0.062	-0.021	35.493	0.003	0.003	0.000	0.000	0.000	0.000
500	A	524	LEU	0	0.020	0.006	38.433	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	525	TYR	0	-0.038	-0.070	31.340	0.006	0.006	0.000	0.000	0.000	0.000
502	A	526	GLU	-1	-0.690	-0.805	35.092	0.068	0.068	0.000	0.000	0.000	0.000
503	A	527	SER	0	-0.032	0.032	30.113	0.006	0.006	0.000	0.000	0.000	0.000
504	A	528	SER	0	-0.073	-0.050	26.382	0.007	0.007	0.000	0.000	0.000	0.000
505	A	529	ALA	0	-0.048	-0.028	27.799	0.009	0.009	0.000	0.000	0.000	0.000
506	A	530	ALA	0	-0.001	-0.026	29.188	0.002	0.002	0.000	0.000	0.000	0.000
507	A	531	HIS	0	0.001	0.027	32.882	-0.006	-0.006	0.000	0.000	0.000	0.000
508	A	532	MET	0	-0.040	0.010	35.716	-0.003	-0.003	0.000	0.000	0.000	0.000
509	A	533	THR	0	-0.019	-0.050	32.424	-0.004	-0.004	0.000	0.000	0.000	0.000
510	A	534	PHE	0	0.017	0.011	35.571	0.000	0.000	0.000	0.000	0.000	0.000
511	A	535	GLN	0	-0.001	0.002	30.441	0.004	0.004	0.000	0.000	0.000	0.000
512	A	536	ALA	0	0.047	0.035	35.967	0.003	0.003	0.000	0.000	0.000	0.000
513	A	537	VAL	0	-0.044	-0.028	34.451	-0.008	-0.008	0.000	0.000	0.000	0.000
514	A	538	LYS	1	0.877	0.956	36.969	0.061	0.061	0.000	0.000	0.000	0.000
515	A	539	LEU	0	0.066	0.016	37.991	-0.004	-0.004	0.000	0.000	0.000	0.000
516	A	540	LYS	1	0.950	0.968	39.270	0.062	0.062	0.000	0.000	0.000	0.000
517	A	541	ASP	-1	-0.899	-0.954	34.158	-0.098	-0.098	0.000	0.000	0.000	0.000
518	A	542	LEU	0	-0.004	0.006	34.469	-0.006	-0.006	0.000	0.000	0.000	0.000
519	A	543	ILE	0	-0.013	0.006	35.731	0.000	0.000	0.000	0.000	0.000	0.000
520	A	544	ARG	1	0.912	0.967	32.318	0.103	0.103	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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