FMO DATABASE

FMODB ID: 14RMZ

Calculation Name: 1Y7E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y7E

Chain ID: A

ChEMBL ID:

UniProt ID: P0C925

Base Structure: X-ray

Registration Date: 2023-06-20

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	409
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7303455.972997
FMO2-HF: Nuclear repulsion	7141856.144655
FMO2-HF: Total energy	-161599.828342
FMO2-MP2: Total energy	-162074.83143

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:4:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-21.305	-15.45	11.963	-6.48	-11.337	0.044

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.021

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	6	PRO	0	0.069	0.031	2.466	-3.777	-0.486	1.116	-1.128	-3.279	0.010
4	A	7	TRP	0	0.032	0.018	3.991	-2.104	-1.909	0.013	-0.053	-0.155	0.000
5	A	8	ILE	0	-0.047	-0.024	4.807	-0.897	-0.897	0.000	0.000	0.000	0.000
6	A	9	TYR	0	-0.039	-0.020	2.073	-5.465	-2.961	2.324	-1.710	-3.118	0.006
7	A	10	LEU	0	-0.030	0.025	7.594	-0.504	-0.504	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.013	-0.041	10.205	-0.261	-0.261	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.817	-0.917	13.888	0.769	0.769	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.890	-0.907	16.714	0.416	0.416	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.782	-0.885	12.210	1.159	1.159	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.825	0.909	11.392	-1.096	-1.096	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.023	-0.025	14.885	-0.087	-0.087	0.000	0.000	0.000	0.000
14	A	17	GLN	0	-0.044	-0.007	16.998	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.006	0.008	11.922	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.005	0.005	16.282	-0.066	-0.066	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.009	-0.010	18.747	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	21	PHE	0	0.023	0.025	17.556	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.005	-0.025	17.906	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.842	-0.929	19.859	0.293	0.293	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.100	-0.057	23.146	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	25	TYR	0	0.002	-0.015	20.192	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.798	0.871	22.666	-0.330	-0.330	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.923	0.962	24.828	-0.252	-0.252	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.006	0.013	24.949	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	29	ILE	0	0.039	0.016	23.880	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.026	-0.023	27.118	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.886	0.965	29.482	-0.142	-0.142	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.057	-0.024	30.227	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.806	0.877	29.930	-0.112	-0.112	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.011	-0.019	31.480	0.001	0.001	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.724	-0.845	32.535	0.076	0.076	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.757	0.852	33.579	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.795	-0.850	33.888	0.098	0.098	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.010	0.002	28.569	0.007	0.007	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.000	0.006	31.568	0.004	0.004	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.023	-0.011	33.772	0.000	0.000	0.000	0.000	0.000	0.000
38	A	41	TYR	0	-0.061	-0.043	27.062	0.003	0.003	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.015	0.009	30.489	0.003	0.003	0.000	0.000	0.000	0.000
40	A	43	LEU	0	0.047	0.012	31.738	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.862	-0.918	35.354	0.091	0.091	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.742	0.855	27.432	-0.174	-0.174	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.036	0.034	33.071	0.003	0.003	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.867	0.930	34.240	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.838	0.925	35.215	-0.109	-0.109	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.028	0.020	30.528	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.023	0.001	34.746	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	51	PHE	0	-0.041	-0.023	30.482	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.036	-0.021	36.702	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.015	-0.008	39.348	0.002	0.002	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.031	0.025	40.605	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.940	-0.970	42.102	0.034	0.034	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.850	-0.912	45.087	0.054	0.054	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.777	0.873	41.178	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.933	0.958	44.869	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.019	-0.018	45.275	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.021	0.019	39.150	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	MET	0	-0.017	-0.003	40.522	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	62	PRO	0	-0.001	-0.010	36.422	0.003	0.003	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.001	0.000	34.736	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.844	-0.904	35.809	0.061	0.061	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.806	0.899	32.573	-0.104	-0.104	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.007	-0.007	35.338	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	67	PHE	0	-0.034	-0.021	35.150	0.004	0.004	0.000	0.000	0.000	0.000
65	A	68	TYR	0	-0.015	-0.039	36.409	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	69	THR	0	0.037	0.005	36.813	0.005	0.005	0.000	0.000	0.000	0.000
67	A	70	CYS	0	-0.056	0.010	38.010	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	71	ARG	1	0.896	0.922	39.315	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.815	-0.881	39.006	0.055	0.055	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.800	0.889	36.072	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	74	SER	0	-0.038	-0.048	33.834	0.003	0.003	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.017	-0.010	32.943	0.000	0.000	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.006	-0.002	32.833	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	77	PHE	0	-0.021	-0.021	30.354	0.002	0.002	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.052	0.029	30.699	0.001	0.001	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.013	0.003	29.377	0.002	0.002	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.019	-0.004	31.948	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.061	0.026	32.299	0.005	0.005	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.795	0.870	30.860	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	83	ASN	0	-0.020	0.001	32.009	0.002	0.002	0.000	0.000	0.000	0.000
81	A	84	PRO	0	0.039	0.018	34.984	0.002	0.002	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.061	0.028	35.144	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.771	-0.893	35.951	0.007	0.007	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.906	-0.944	34.354	0.003	0.003	0.000	0.000	0.000	0.000
85	A	88	GLY	0	-0.017	0.005	31.800	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	89	MET	0	-0.069	-0.037	30.463	0.006	0.006	0.000	0.000	0.000	0.000
87	A	90	ASN	0	0.024	-0.001	24.126	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	91	PHE	0	0.005	-0.013	26.515	0.011	0.011	0.000	0.000	0.000	0.000
89	A	92	ILE	0	-0.015	-0.007	20.473	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.011	-0.010	23.418	0.006	0.006	0.000	0.000	0.000	0.000
91	A	94	SER	0	0.087	0.067	23.397	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	95	HIS	1	0.735	0.871	24.881	-0.083	-0.083	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.003	-0.006	26.928	0.014	0.014	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.743	-0.850	29.466	0.068	0.068	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.013	-0.003	27.307	0.010	0.010	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.010	0.006	28.173	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.806	0.910	31.203	-0.050	-0.050	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.008	-0.007	34.531	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.793	-0.858	38.120	0.045	0.045	0.000	0.000	0.000	0.000
100	A	103	ALA	0	-0.015	-0.023	40.607	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.832	0.912	44.172	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	105	PRO	0	0.059	0.014	46.785	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.007	0.009	49.567	0.000	0.000	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.019	0.008	47.641	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.048	0.036	49.491	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.044	-0.019	51.194	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.744	-0.868	52.988	0.028	0.028	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.797	-0.876	51.744	0.024	0.024	0.000	0.000	0.000	0.000
109	A	112	ASN	0	-0.028	-0.027	54.225	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.902	-0.945	55.456	0.025	0.025	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.001	0.007	50.526	0.002	0.002	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.021	-0.020	51.934	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	116	PHE	0	0.001	-0.012	47.140	0.003	0.003	0.000	0.000	0.000	0.000
114	A	117	ILE	0	0.028	0.014	44.422	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.781	0.843	45.964	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	119	THR	0	0.000	-0.012	40.746	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	120	ASN	0	-0.029	-0.013	41.473	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	121	TYR	0	-0.032	0.001	36.873	0.003	0.003	0.000	0.000	0.000	0.000
119	A	122	TYR	0	-0.013	0.001	32.469	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.075	0.026	31.594	0.006	0.006	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.018	-0.005	29.391	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	125	ILE	0	-0.023	-0.008	29.840	0.003	0.003	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.856	0.928	25.445	-0.073	-0.073	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.912	0.931	31.410	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.070	0.030	28.748	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.028	-0.021	27.016	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	130	TRP	0	0.019	0.001	31.181	0.007	0.007	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.018	0.007	35.298	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.033	-0.012	36.475	0.004	0.004	0.000	0.000	0.000	0.000
130	A	133	THR	0	-0.033	-0.013	33.588	0.006	0.006	0.000	0.000	0.000	0.000
131	A	134	PRO	0	-0.022	-0.019	35.085	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	135	LEU	0	-0.003	0.008	35.587	0.005	0.005	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.021	-0.021	36.562	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	ILE	0	-0.016	-0.005	38.391	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.816	0.859	34.707	-0.097	-0.097	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.046	0.013	40.093	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.012	0.013	42.015	0.002	0.002	0.000	0.000	0.000	0.000
138	A	141	VAL	0	-0.011	-0.019	44.617	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	PHE	0	0.017	0.003	46.767	0.001	0.001	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.017	0.009	51.280	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.914	0.943	54.722	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	145	ASN	0	-0.100	-0.057	57.518	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.011	-0.009	54.596	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.920	-0.955	53.285	0.040	0.040	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.809	0.899	43.538	-0.056	-0.056	0.000	0.000	0.000	0.000
146	A	149	VAL	0	-0.011	-0.001	49.024	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.876	-0.938	42.938	0.063	0.063	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.040	-0.021	43.431	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	ASN	0	-0.031	-0.045	38.160	0.006	0.006	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.025	0.005	41.118	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.019	0.029	40.207	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.786	-0.857	34.782	0.114	0.114	0.000	0.000	0.000	0.000
153	A	156	ASN	0	-0.086	-0.060	37.784	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.907	-0.953	39.212	0.101	0.101	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.094	-0.063	41.709	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.787	-0.879	42.305	0.067	0.067	0.000	0.000	0.000	0.000
157	A	160	PRO	0	-0.072	-0.017	43.058	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.004	0.001	38.803	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	PHE	0	-0.012	-0.010	40.961	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	163	VAL	0	0.027	0.007	40.185	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.000	0.009	38.978	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	165	PRO	0	-0.026	-0.021	41.145	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.834	-0.912	39.076	0.038	0.038	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.073	-0.037	42.140	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.018	-0.005	41.160	0.001	0.001	0.000	0.000	0.000	0.000
166	A	189	ASN	0	-0.028	-0.024	43.432	0.002	0.002	0.000	0.000	0.000	0.000
167	A	190	LEU	0	0.030	0.010	38.433	0.000	0.000	0.000	0.000	0.000	0.000
168	A	191	LYS	1	0.819	0.900	42.789	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	192	ILE	0	0.038	0.023	40.956	0.001	0.001	0.000	0.000	0.000	0.000
170	A	193	LEU	0	-0.022	-0.004	44.071	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	194	ILE	0	-0.016	-0.019	45.824	0.003	0.003	0.000	0.000	0.000	0.000
172	A	195	GLY	0	0.008	0.001	48.224	0.002	0.002	0.000	0.000	0.000	0.000
173	A	196	SER	0	-0.012	-0.008	51.254	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	197	LEU	0	0.021	0.002	54.175	0.000	0.000	0.000	0.000	0.000	0.000
175	A	198	PRO	0	-0.003	-0.004	57.797	0.000	0.000	0.000	0.000	0.000	0.000
176	A	199	ILE	0	0.020	0.037	60.707	0.001	0.001	0.000	0.000	0.000	0.000
177	A	200	GLU	-1	-0.940	-0.977	62.739	0.023	0.023	0.000	0.000	0.000	0.000
178	A	201	THR	0	0.029	0.012	64.737	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	202	LYS	1	0.930	0.957	67.655	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	203	GLU	-1	-0.855	-0.902	64.776	0.020	0.020	0.000	0.000	0.000	0.000
181	A	204	LYS	1	0.888	0.933	63.584	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	205	ASN	0	-0.049	-0.027	59.220	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	206	LYS	1	0.911	0.935	60.508	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	207	VAL	0	0.014	0.024	55.403	0.001	0.001	0.000	0.000	0.000	0.000
185	A	208	LYS	1	0.820	0.908	55.110	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	209	LEU	0	0.003	-0.004	56.855	0.001	0.001	0.000	0.000	0.000	0.000
187	A	210	ALA	0	0.026	0.024	57.822	0.001	0.001	0.000	0.000	0.000	0.000
188	A	211	THR	0	-0.007	-0.015	51.991	0.002	0.002	0.000	0.000	0.000	0.000
189	A	212	LEU	0	-0.013	-0.014	54.211	0.002	0.002	0.000	0.000	0.000	0.000
190	A	213	GLN	0	-0.058	-0.032	55.999	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	214	LEU	0	0.022	0.021	52.396	0.001	0.001	0.000	0.000	0.000	0.000
192	A	215	ILE	0	-0.030	-0.017	50.761	0.002	0.002	0.000	0.000	0.000	0.000
193	A	216	LYS	1	0.906	0.960	53.191	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	217	GLU	-1	-0.902	-0.950	56.212	0.036	0.036	0.000	0.000	0.000	0.000
195	A	218	LYS	1	0.932	0.987	48.342	-0.055	-0.055	0.000	0.000	0.000	0.000
196	A	219	TYR	0	0.007	-0.022	46.452	0.001	0.001	0.000	0.000	0.000	0.000
197	A	220	LYS	1	0.796	0.892	52.229	-0.043	-0.043	0.000	0.000	0.000	0.000
198	A	221	ILE	0	0.017	0.014	49.886	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	222	GLU	-1	-0.819	-0.895	54.305	0.029	0.029	0.000	0.000	0.000	0.000
200	A	223	GLU	-1	-0.834	-0.922	55.143	0.029	0.029	0.000	0.000	0.000	0.000
201	A	224	GLU	-1	-0.958	-0.988	55.616	0.023	0.023	0.000	0.000	0.000	0.000
202	A	225	ASP	-1	-0.770	-0.882	53.071	0.033	0.033	0.000	0.000	0.000	0.000
203	A	226	PHE	0	-0.011	-0.017	49.049	0.002	0.002	0.000	0.000	0.000	0.000
204	A	227	VAL	0	0.003	0.015	49.886	0.000	0.000	0.000	0.000	0.000	0.000
205	A	228	SER	0	-0.053	-0.026	49.567	0.001	0.001	0.000	0.000	0.000	0.000
206	A	229	SER	0	-0.061	-0.030	47.330	0.001	0.001	0.000	0.000	0.000	0.000
207	A	230	GLU	-1	-0.746	-0.838	41.222	0.045	0.045	0.000	0.000	0.000	0.000
208	A	231	ILE	0	-0.006	0.009	42.444	0.004	0.004	0.000	0.000	0.000	0.000
209	A	232	GLU	-1	-0.829	-0.916	35.876	0.065	0.065	0.000	0.000	0.000	0.000
210	A	233	ILE	0	-0.044	-0.028	38.505	0.002	0.002	0.000	0.000	0.000	0.000
211	A	234	VAL	0	0.043	0.021	32.699	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	235	PRO	0	0.007	0.003	30.751	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	236	ALA	0	0.015	0.020	33.087	0.006	0.006	0.000	0.000	0.000	0.000
214	A	237	GLY	0	-0.024	-0.005	32.849	0.004	0.004	0.000	0.000	0.000	0.000
215	A	238	THR	0	-0.030	-0.013	28.807	0.003	0.003	0.000	0.000	0.000	0.000
216	A	239	ALA	0	0.023	0.019	24.621	0.000	0.000	0.000	0.000	0.000	0.000
217	A	240	LYS	1	0.903	0.942	24.958	-0.171	-0.171	0.000	0.000	0.000	0.000
218	A	241	ASP	-1	-0.749	-0.829	21.034	0.350	0.350	0.000	0.000	0.000	0.000
219	A	242	VAL	0	-0.026	-0.025	18.544	-0.039	-0.039	0.000	0.000	0.000	0.000
220	A	243	GLY	0	0.068	0.043	17.409	0.046	0.046	0.000	0.000	0.000	0.000
221	A	244	PHE	0	-0.049	-0.038	18.434	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	245	ASP	-1	-0.847	-0.928	14.907	0.468	0.468	0.000	0.000	0.000	0.000
223	A	246	LYS	1	0.820	0.904	16.988	-0.258	-0.258	0.000	0.000	0.000	0.000
224	A	247	ALA	0	0.046	0.024	13.137	0.017	0.017	0.000	0.000	0.000	0.000
225	A	248	LEU	0	-0.028	-0.012	13.398	0.074	0.074	0.000	0.000	0.000	0.000
226	A	249	ILE	0	0.009	-0.003	16.734	-0.039	-0.039	0.000	0.000	0.000	0.000
227	A	250	GLY	0	0.009	0.005	19.574	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	251	ALA	0	-0.016	-0.032	22.331	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	252	TYR	0	0.030	-0.010	24.488	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	253	GLY	0	0.022	0.016	26.256	0.005	0.005	0.000	0.000	0.000	0.000
231	A	254	GLN	0	-0.019	-0.009	19.666	0.018	0.018	0.000	0.000	0.000	0.000
232	A	255	ASP	-1	-0.826	-0.934	21.405	0.080	0.080	0.000	0.000	0.000	0.000
233	A	256	ASP	-1	-0.704	-0.882	21.784	0.090	0.090	0.000	0.000	0.000	0.000
234	A	257	LYS	1	0.822	0.943	22.782	-0.099	-0.099	0.000	0.000	0.000	0.000
235	A	258	ILE	0	-0.014	-0.006	16.499	0.014	0.014	0.000	0.000	0.000	0.000
236	A	259	CYS	0	-0.046	-0.001	19.358	0.032	0.032	0.000	0.000	0.000	0.000
237	A	260	VAL	0	0.020	0.042	20.312	0.000	0.000	0.000	0.000	0.000	0.000
238	A	261	PHE	0	-0.026	-0.006	20.820	0.002	0.002	0.000	0.000	0.000	0.000
239	A	262	THR	0	-0.022	-0.033	17.272	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	263	SER	0	0.000	-0.028	20.266	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	264	LEU	0	0.038	0.025	22.191	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	265	GLU	-1	-0.791	-0.882	22.185	0.190	0.190	0.000	0.000	0.000	0.000
243	A	266	SER	0	-0.093	-0.066	20.534	0.000	0.000	0.000	0.000	0.000	0.000
244	A	267	ILE	0	0.000	-0.003	22.392	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	268	PHE	0	-0.031	-0.018	26.026	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	269	ASP	-1	-0.798	-0.901	26.716	0.132	0.132	0.000	0.000	0.000	0.000
247	A	270	LEU	0	-0.015	0.007	23.634	0.013	0.013	0.000	0.000	0.000	0.000
248	A	271	GLU	-1	-0.908	-0.970	24.201	0.169	0.169	0.000	0.000	0.000	0.000
249	A	272	GLU	-1	-0.849	-0.904	26.924	0.103	0.103	0.000	0.000	0.000	0.000
250	A	273	THR	0	0.023	0.014	29.088	0.002	0.002	0.000	0.000	0.000	0.000
251	A	274	PRO	0	0.066	0.057	27.408	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	275	ASN	0	-0.013	-0.016	27.511	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	276	LYS	1	0.782	0.878	26.562	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	277	THR	0	0.015	0.012	29.979	0.008	0.008	0.000	0.000	0.000	0.000
255	A	278	ALA	0	0.036	0.039	27.218	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	279	ILE	0	0.003	-0.017	27.847	0.000	0.000	0.000	0.000	0.000	0.000
257	A	280	CYS	0	-0.020	0.003	26.430	0.003	0.003	0.000	0.000	0.000	0.000
258	A	281	PHE	0	-0.032	-0.017	27.834	0.002	0.002	0.000	0.000	0.000	0.000
259	A	282	LEU	0	0.018	0.023	27.174	0.003	0.003	0.000	0.000	0.000	0.000
260	A	283	VAL	0	0.009	-0.001	28.977	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	284	ASP	-1	-0.782	-0.910	30.730	0.062	0.062	0.000	0.000	0.000	0.000
262	A	285	LYS	1	0.743	0.867	26.270	-0.061	-0.061	0.000	0.000	0.000	0.000
263	A	286	GLU	-1	-0.880	-0.918	32.353	0.035	0.035	0.000	0.000	0.000	0.000
264	A	287	GLU	-1	-0.839	-0.922	36.077	0.034	0.034	0.000	0.000	0.000	0.000
265	A	288	ILE	0	-0.101	-0.055	33.253	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	297	ASP	-1	-0.725	-0.850	34.267	0.043	0.043	0.000	0.000	0.000	0.000
267	A	298	SER	0	-0.020	-0.006	35.842	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	299	ARG	1	0.860	0.913	36.833	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	300	TYR	0	0.005	-0.006	36.355	0.000	0.000	0.000	0.000	0.000	0.000
270	A	301	LEU	0	0.016	0.022	31.782	0.002	0.002	0.000	0.000	0.000	0.000
271	A	302	GLU	-1	-0.820	-0.897	35.873	0.009	0.009	0.000	0.000	0.000	0.000
272	A	303	TYR	0	-0.003	0.020	38.760	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	304	PHE	0	0.053	0.023	32.753	0.000	0.000	0.000	0.000	0.000	0.000
274	A	305	VAL	0	0.012	-0.001	34.698	0.001	0.001	0.000	0.000	0.000	0.000
275	A	306	SER	0	-0.029	-0.041	37.786	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	307	ASP	-1	-0.754	-0.836	41.407	0.035	0.035	0.000	0.000	0.000	0.000
277	A	308	MET	0	-0.013	-0.002	34.803	0.001	0.001	0.000	0.000	0.000	0.000
278	A	309	ILE	0	0.006	0.006	38.066	0.000	0.000	0.000	0.000	0.000	0.000
279	A	310	PHE	0	-0.013	-0.001	41.715	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	311	LYS	1	0.775	0.866	42.229	-0.039	-0.039	0.000	0.000	0.000	0.000
281	A	312	ILE	0	-0.004	0.025	39.234	0.001	0.001	0.000	0.000	0.000	0.000
282	A	313	LYS	1	0.750	0.856	43.751	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	314	LYS	1	0.869	0.922	46.568	-0.031	-0.031	0.000	0.000	0.000	0.000
284	A	315	SER	0	-0.014	-0.017	49.709	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	316	GLU	-1	-0.872	-0.925	48.347	0.014	0.014	0.000	0.000	0.000	0.000
286	A	317	TYR	0	-0.019	0.011	44.135	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	318	ASN	0	0.003	-0.028	46.666	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	319	ASN	0	0.009	0.013	45.622	0.001	0.001	0.000	0.000	0.000	0.000
289	A	320	LEU	0	0.007	0.014	43.964	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	321	HIS	0	-0.024	-0.001	41.982	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	322	VAL	0	0.012	0.016	39.021	0.000	0.000	0.000	0.000	0.000	0.000
292	A	323	GLN	0	-0.013	-0.025	38.042	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	324	LYS	1	0.832	0.911	37.708	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	325	ALA	0	0.015	0.011	35.795	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	326	LEU	0	-0.011	0.009	33.729	0.001	0.001	0.000	0.000	0.000	0.000
296	A	327	TRP	0	0.014	0.008	32.587	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	328	ASN	0	-0.079	-0.033	32.325	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	329	SER	0	-0.067	-0.034	29.716	0.003	0.003	0.000	0.000	0.000	0.000
299	A	330	LYS	1	0.822	0.929	23.679	0.039	0.039	0.000	0.000	0.000	0.000
300	A	331	SER	0	-0.004	-0.031	24.755	0.012	0.012	0.000	0.000	0.000	0.000
301	A	332	ILE	0	-0.050	-0.018	18.475	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	333	SER	0	-0.043	-0.020	21.855	0.017	0.017	0.000	0.000	0.000	0.000
303	A	334	ALA	0	0.051	0.004	19.920	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	335	ASP	-1	-0.698	-0.846	19.787	0.081	0.081	0.000	0.000	0.000	0.000
305	A	336	VAL	0	-0.037	-0.007	17.336	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	337	CYS	0	-0.057	-0.020	15.473	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	338	ALA	0	0.085	0.030	17.188	0.038	0.038	0.000	0.000	0.000	0.000
308	A	339	ALA	0	-0.015	0.001	13.661	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	340	ILE	0	0.002	0.006	11.063	-0.029	-0.029	0.000	0.000	0.000	0.000
310	A	341	ASN	0	-0.041	-0.037	15.016	0.035	0.035	0.000	0.000	0.000	0.000
311	A	342	PRO	0	0.001	0.015	15.124	0.025	0.025	0.000	0.000	0.000	0.000
312	A	350	GLU	-1	-0.770	-0.890	13.652	-0.371	-0.371	0.000	0.000	0.000	0.000
313	A	351	GLN	0	-0.085	-0.050	10.601	-0.025	-0.025	0.000	0.000	0.000	0.000
314	A	352	ASN	0	-0.092	-0.052	10.782	-0.092	-0.092	0.000	0.000	0.000	0.000
315	A	353	ALA	0	0.003	0.005	12.329	0.055	0.055	0.000	0.000	0.000	0.000
316	A	354	PRO	0	0.020	0.025	9.939	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	355	GLN	0	-0.035	-0.038	7.392	0.290	0.290	0.000	0.000	0.000	0.000
318	A	356	LEU	0	0.001	0.010	9.205	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	357	GLY	0	-0.035	-0.029	8.576	0.221	0.221	0.000	0.000	0.000	0.000
320	A	358	TYR	0	-0.027	-0.038	1.982	-8.448	-8.751	8.512	-3.580	-4.630	0.028
321	A	359	GLY	0	-0.008	0.013	4.624	-1.226	-1.144	-0.001	-0.005	-0.075	0.000
322	A	360	ILE	0	0.009	0.010	7.283	-0.085	-0.085	0.000	0.000	0.000	0.000
323	A	361	PRO	0	-0.032	-0.006	10.126	-0.175	-0.175	0.000	0.000	0.000	0.000
324	A	362	ILE	0	-0.003	-0.007	11.501	0.071	0.071	0.000	0.000	0.000	0.000
325	A	363	MET	0	-0.046	-0.015	13.994	-0.041	-0.041	0.000	0.000	0.000	0.000
326	A	364	LYS	1	0.914	0.968	16.687	0.187	0.187	0.000	0.000	0.000	0.000
327	A	365	TYR	0	-0.012	-0.025	19.234	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	366	THR	0	-0.067	-0.030	22.025	-0.017	-0.017	0.000	0.000	0.000	0.000
329	A	378	ASP	-1	-0.747	-0.871	23.247	-0.096	-0.096	0.000	0.000	0.000	0.000
330	A	379	ALA	0	0.034	0.000	20.907	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	380	GLU	-1	-0.850	-0.894	20.905	-0.087	-0.087	0.000	0.000	0.000	0.000
332	A	381	LEU	0	-0.005	0.002	20.479	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	382	VAL	0	0.057	0.027	16.074	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	383	SER	0	-0.054	-0.020	16.833	-0.036	-0.036	0.000	0.000	0.000	0.000
335	A	384	TYR	0	-0.045	-0.063	17.865	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	385	ILE	0	0.075	0.031	14.538	0.016	0.016	0.000	0.000	0.000	0.000
337	A	386	ARG	1	0.936	0.977	12.414	0.467	0.467	0.000	0.000	0.000	0.000
338	A	387	GLN	0	-0.045	-0.020	13.716	0.031	0.031	0.000	0.000	0.000	0.000
339	A	388	LEU	0	-0.029	-0.005	15.997	0.034	0.034	0.000	0.000	0.000	0.000
340	A	389	LEU	0	0.049	0.022	11.083	0.053	0.053	0.000	0.000	0.000	0.000
341	A	390	ASN	0	-0.029	-0.021	9.611	0.000	0.000	0.000	0.000	0.000	0.000
342	A	391	LYS	1	0.922	0.979	11.711	0.052	0.052	0.000	0.000	0.000	0.000
343	A	392	ASN	0	-0.055	-0.037	14.222	0.057	0.057	0.000	0.000	0.000	0.000
344	A	393	ASN	0	-0.057	-0.025	10.239	0.134	0.134	0.000	0.000	0.000	0.000
345	A	394	ILE	0	-0.001	0.021	9.085	0.286	0.286	0.000	0.000	0.000	0.000
346	A	395	ALA	0	-0.002	-0.006	4.357	-0.267	-0.181	-0.001	-0.004	-0.080	0.000
347	A	396	TRP	0	-0.036	-0.024	5.835	0.103	0.103	0.000	0.000	0.000	0.000
348	A	397	GLN	0	-0.018	-0.024	5.996	-0.674	-0.674	0.000	0.000	0.000	0.000
349	A	398	VAL	0	-0.007	-0.005	8.175	0.138	0.138	0.000	0.000	0.000	0.000
350	A	399	ALA	0	0.033	0.017	11.273	0.035	0.035	0.000	0.000	0.000	0.000
351	A	400	THR	0	-0.030	-0.014	14.146	0.013	0.013	0.000	0.000	0.000	0.000
352	A	401	LEU	0	-0.024	0.001	17.390	0.015	0.015	0.000	0.000	0.000	0.000
353	A	402	GLY	0	-0.011	-0.014	20.145	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	403	LYS	1	0.838	0.884	23.583	0.040	0.040	0.000	0.000	0.000	0.000
355	A	404	VAL	0	-0.014	0.007	24.916	0.005	0.005	0.000	0.000	0.000	0.000
356	A	405	GLU	-1	-0.836	-0.906	22.693	0.065	0.065	0.000	0.000	0.000	0.000
357	A	406	GLU	-1	-0.786	-0.906	20.806	-0.022	-0.022	0.000	0.000	0.000	0.000
358	A	407	GLY	0	0.074	0.055	21.927	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	408	GLY	0	-0.115	-0.066	23.094	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	409	GLY	0	0.089	0.049	23.956	0.005	0.005	0.000	0.000	0.000	0.000
361	A	410	GLY	0	0.035	0.004	24.684	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	411	THR	0	-0.068	-0.050	26.265	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	412	VAL	0	0.015	0.011	25.999	0.000	0.000	0.000	0.000	0.000	0.000
364	A	413	ALA	0	0.025	0.027	24.436	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	414	LYS	1	0.876	0.928	26.145	0.031	0.031	0.000	0.000	0.000	0.000
366	A	415	PHE	0	0.046	0.024	29.871	0.005	0.005	0.000	0.000	0.000	0.000
367	A	416	LEU	0	0.035	0.018	26.781	0.000	0.000	0.000	0.000	0.000	0.000
368	A	417	ALA	0	0.027	0.009	28.571	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	418	GLY	0	-0.077	-0.028	30.429	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	419	TYR	0	-0.049	-0.041	33.200	0.002	0.002	0.000	0.000	0.000	0.000
371	A	420	GLY	0	0.006	-0.001	33.279	0.002	0.002	0.000	0.000	0.000	0.000
372	A	421	ILE	0	-0.030	0.002	28.014	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	422	ARG	1	0.802	0.878	26.123	0.054	0.054	0.000	0.000	0.000	0.000
374	A	423	THR	0	0.021	0.012	24.335	0.008	0.008	0.000	0.000	0.000	0.000
375	A	424	ILE	0	-0.045	-0.021	18.316	-0.022	-0.022	0.000	0.000	0.000	0.000
376	A	425	ASP	-1	-0.763	-0.843	19.557	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	426	MET	0	-0.021	-0.007	14.921	-0.055	-0.055	0.000	0.000	0.000	0.000
378	A	427	GLY	0	0.131	0.087	15.957	0.031	0.031	0.000	0.000	0.000	0.000
379	A	428	PRO	0	-0.032	-0.034	13.157	-0.024	-0.024	0.000	0.000	0.000	0.000
380	A	429	ALA	0	0.042	0.022	12.454	-0.055	-0.055	0.000	0.000	0.000	0.000
381	A	430	VAL	0	-0.021	-0.013	14.280	0.068	0.068	0.000	0.000	0.000	0.000
382	A	431	ILE	0	-0.020	-0.006	14.488	-0.027	-0.027	0.000	0.000	0.000	0.000
383	A	432	SER	0	-0.006	-0.011	18.677	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	433	MET	0	0.012	0.043	21.207	0.001	0.001	0.000	0.000	0.000	0.000
385	A	434	HIS	0	-0.009	-0.011	23.000	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	435	SER	0	-0.062	-0.040	25.218	-0.009	-0.009	0.000	0.000	0.000	0.000
387	A	436	PRO	0	0.043	-0.003	27.171	0.009	0.009	0.000	0.000	0.000	0.000
388	A	437	MET	0	-0.081	-0.034	24.648	0.006	0.006	0.000	0.000	0.000	0.000
389	A	438	GLU	-1	-0.747	-0.853	21.784	0.135	0.135	0.000	0.000	0.000	0.000
390	A	439	ILE	0	-0.043	-0.016	17.504	0.018	0.018	0.000	0.000	0.000	0.000
391	A	440	THR	0	0.027	0.006	15.596	0.008	0.008	0.000	0.000	0.000	0.000
392	A	441	SER	0	0.018	0.007	11.630	0.078	0.078	0.000	0.000	0.000	0.000
393	A	442	LYS	1	0.829	0.908	13.649	-0.483	-0.483	0.000	0.000	0.000	0.000
394	A	443	PHE	0	0.019	0.014	6.613	0.094	0.094	0.000	0.000	0.000	0.000
395	A	444	ASP	-1	-0.739	-0.889	9.132	0.757	0.757	0.000	0.000	0.000	0.000
396	A	445	LEU	0	-0.013	0.012	11.334	-0.097	-0.097	0.000	0.000	0.000	0.000
397	A	446	TYR	0	0.010	-0.025	13.347	-0.079	-0.079	0.000	0.000	0.000	0.000
398	A	447	ASN	0	-0.049	-0.025	8.405	-0.193	-0.193	0.000	0.000	0.000	0.000
399	A	448	ALA	0	0.053	0.019	11.780	-0.083	-0.083	0.000	0.000	0.000	0.000
400	A	449	TYR	0	-0.049	-0.009	14.395	-0.049	-0.049	0.000	0.000	0.000	0.000
401	A	450	LEU	0	-0.031	-0.005	12.871	-0.022	-0.022	0.000	0.000	0.000	0.000
402	A	451	ALA	0	-0.022	-0.005	12.728	-0.037	-0.037	0.000	0.000	0.000	0.000
403	A	452	TYR	0	-0.028	-0.049	14.662	-0.039	-0.039	0.000	0.000	0.000	0.000
404	A	453	LYS	1	0.891	0.963	17.833	-0.217	-0.217	0.000	0.000	0.000	0.000
405	A	454	ALA	0	-0.025	-0.020	16.747	-0.020	-0.020	0.000	0.000	0.000	0.000
406	A	455	PHE	0	-0.031	-0.012	18.727	-0.025	-0.025	0.000	0.000	0.000	0.000
407	A	456	TYR	0	-0.017	-0.032	20.195	-0.014	-0.014	0.000	0.000	0.000	0.000
408	A	457	ARG	1	0.829	0.921	22.365	-0.166	-0.166	0.000	0.000	0.000	0.000
409	A	458	GLU	-1	-0.796	-0.833	22.488	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)