FMO DATABASE

FMODB ID: 947V2

Calculation Name: 3HN7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HN7

Chain ID: A

ChEMBL ID:

UniProt ID: Q4FVQ2

Base Structure: X-ray

Registration Date: 2023-06-22

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	486
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9306476.951685
FMO2-HF: Nuclear repulsion	9120458.043692
FMO2-HF: Total energy	-186018.907993
FMO2-MP2: Total energy	-186559.684805

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-0.705	1.571	3.133	-2.48	-2.929	-0.007

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.003

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	2	HIS	0	-0.007	0.023	3.864	-1.472	-0.627	-0.007	-0.446	-0.391	0.001
4	A	3	ILE	0	-0.021	-0.014	5.788	0.502	0.502	0.000	0.000	0.000	0.000
5	A	4	HIS	0	0.037	0.039	8.603	-0.014	-0.014	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.005	-0.015	11.399	0.088	0.088	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.008	-0.003	14.553	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.029	0.005	18.370	0.025	0.025	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.067	-0.029	13.739	0.012	0.012	0.000	0.000	0.000	0.000
10	A	9	CYS	0	-0.029	-0.020	17.935	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.042	0.038	20.857	0.008	0.008	0.000	0.000	0.000	0.000
12	A	11	THR	0	-0.009	-0.051	20.157	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.022	0.017	18.697	0.004	0.004	0.000	0.000	0.000	0.000
14	A	13	MET	0	0.015	0.010	16.590	0.021	0.021	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.086	0.039	15.354	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	15	SER	0	0.004	-0.017	15.082	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.044	0.004	13.083	0.022	0.022	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.014	0.013	10.933	0.021	0.021	0.000	0.000	0.000	0.000
19	A	18	LEU	0	0.001	-0.001	10.400	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.008	-0.004	11.095	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.000	-0.002	7.170	0.080	0.080	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.813	0.888	6.073	0.583	0.583	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.033	-0.009	7.474	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.026	-0.010	6.018	0.007	0.007	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.025	0.000	4.379	0.204	0.357	-0.001	-0.034	-0.118	0.000
26	A	25	HIS	0	-0.048	-0.019	2.208	-2.903	-1.218	3.121	-2.570	-2.236	-0.008
27	A	26	THR	0	0.002	0.009	3.159	1.880	1.473	0.020	0.570	-0.184	0.000
28	A	27	VAL	0	-0.022	-0.014	5.849	0.193	0.193	0.000	0.000	0.000	0.000
29	A	28	THR	0	0.018	-0.004	8.696	0.095	0.095	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.023	-0.007	12.212	0.045	0.045	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.036	-0.010	15.360	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.767	-0.874	19.103	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.018	-0.011	22.037	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.028	-0.017	25.173	0.005	0.005	0.000	0.000	0.000	0.000
35	A	34	ILE	0	0.028	0.018	21.314	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	TYR	0	0.015	0.007	23.471	0.007	0.007	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.013	0.041	23.742	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.048	-0.009	24.518	0.006	0.006	0.000	0.000	0.000	0.000
39	A	38	MET	0	-0.050	0.013	18.830	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	39	SER	0	0.002	-0.017	19.512	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	40	THR	0	0.028	0.012	19.256	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	41	GLN	0	-0.009	-0.004	18.272	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.007	0.004	14.478	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.842	-0.919	14.888	-0.180	-0.180	0.000	0.000	0.000	0.000
45	A	44	GLN	0	-0.052	-0.030	16.455	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.007	0.018	12.304	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	46	GLY	0	-0.020	0.001	11.659	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.049	-0.022	11.233	-0.102	-0.102	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.043	-0.017	12.616	0.048	0.048	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.018	-0.014	14.678	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.875	-0.937	17.350	-0.214	-0.214	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.845	-0.923	20.183	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.022	0.013	23.576	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.055	-0.075	21.397	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	54	LEU	0	0.007	0.006	22.895	0.010	0.010	0.000	0.000	0.000	0.000
56	A	55	ILE	0	0.033	0.015	21.686	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.018	-0.017	20.833	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	57	HIS	1	0.819	0.907	18.046	0.145	0.145	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.020	0.004	15.800	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	59	GLN	0	-0.026	0.018	17.122	0.027	0.027	0.000	0.000	0.000	0.000
61	A	60	PRO	0	0.004	-0.010	13.889	0.008	0.008	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.037	0.013	14.539	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	62	PRO	0	-0.031	0.004	10.594	-0.095	-0.095	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.850	-0.934	6.867	-0.538	-0.538	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.064	-0.037	9.631	0.157	0.157	0.000	0.000	0.000	0.000
66	A	65	VAL	0	0.026	0.011	11.230	-0.117	-0.117	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.003	-0.001	11.822	0.061	0.061	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.015	-0.014	14.634	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.061	0.020	18.420	0.020	0.020	0.000	0.000	0.000	0.000
70	A	69	ASN	0	-0.042	-0.031	20.779	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.039	0.026	24.404	0.001	0.001	0.000	0.000	0.000	0.000
72	A	71	MET	0	-0.049	0.002	21.461	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.904	0.939	24.823	0.023	0.023	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.863	0.889	27.256	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	74	GLY	0	-0.038	-0.019	28.658	0.000	0.000	0.000	0.000	0.000	0.000
76	A	75	MET	0	-0.016	0.006	25.451	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.860	-0.929	26.588	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.002	-0.014	20.581	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.019	-0.006	21.789	0.001	0.001	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.752	-0.855	23.678	0.006	0.006	0.000	0.000	0.000	0.000
81	A	80	TYR	0	0.035	0.005	19.884	0.004	0.004	0.000	0.000	0.000	0.000
82	A	81	MET	0	-0.020	0.011	18.351	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.082	-0.035	20.750	0.015	0.015	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.913	-0.956	23.378	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	84	THR	0	-0.101	-0.070	20.836	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	85	GLY	0	-0.022	0.003	20.568	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.026	-0.014	15.294	0.013	0.013	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.838	0.932	12.584	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	88	TYR	0	0.043	0.008	14.816	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	89	THR	0	0.006	0.005	13.338	0.018	0.018	0.000	0.000	0.000	0.000
91	A	90	SER	0	-0.001	-0.022	16.526	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.057	0.007	16.197	0.027	0.027	0.000	0.000	0.000	0.000
93	A	92	PRO	0	-0.001	-0.016	16.264	0.030	0.030	0.000	0.000	0.000	0.000
94	A	93	GLN	0	-0.022	0.006	16.173	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	94	PHE	0	0.025	0.013	8.339	0.044	0.044	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.037	0.013	12.570	0.076	0.076	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.004	-0.017	14.461	0.018	0.018	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.907	-0.955	12.620	0.479	0.479	0.000	0.000	0.000	0.000
99	A	98	GLN	0	-0.055	-0.015	7.220	0.494	0.494	0.000	0.000	0.000	0.000
100	A	99	VAL	0	0.016	0.017	10.735	0.010	0.010	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.041	-0.015	13.417	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	101	GLN	0	-0.061	-0.025	15.507	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.040	-0.034	14.781	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	103	ARG	1	0.758	0.861	14.273	-0.300	-0.300	0.000	0.000	0.000	0.000
105	A	104	HIS	0	-0.010	0.008	19.362	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.009	0.003	20.167	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.014	-0.017	22.757	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.012	0.017	25.341	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	108	VAL	0	0.001	-0.002	26.548	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.022	0.022	29.158	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.031	0.001	31.316	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.028	0.001	33.835	0.002	0.002	0.000	0.000	0.000	0.000
113	A	112	HIS	0	0.008	0.008	36.248	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.023	0.011	35.133	0.003	0.003	0.000	0.000	0.000	0.000
115	A	114	LYS	1	0.772	0.902	29.737	-0.055	-0.055	0.000	0.000	0.000	0.000
116	A	115	THR	0	0.026	-0.003	27.676	0.001	0.001	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.041	0.003	29.786	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	117	THR	0	0.026	-0.004	31.583	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	118	THR	0	-0.022	-0.007	26.371	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.009	-0.014	27.467	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	MET	0	-0.029	0.001	28.795	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.012	0.000	27.816	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.013	-0.002	24.882	0.002	0.002	0.000	0.000	0.000	0.000
124	A	123	TRP	0	-0.025	-0.017	26.655	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	ILE	0	-0.026	-0.019	29.157	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.040	-0.016	25.771	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	HIS	0	0.028	0.011	21.837	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	127	TYR	0	-0.027	-0.005	27.021	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.073	-0.041	30.364	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	129	GLY	0	-0.017	-0.002	27.789	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	ILE	0	-0.042	-0.016	24.674	0.005	0.005	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.732	-0.820	19.311	0.095	0.095	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.028	-0.023	20.415	0.017	0.017	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.034	0.027	18.003	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	134	PHE	0	-0.065	-0.044	18.516	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.015	-0.009	16.674	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.046	-0.014	19.862	0.005	0.005	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.005	-0.011	23.212	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	138	GLY	0	-0.016	-0.010	25.738	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	139	VAL	0	0.022	0.004	24.330	0.006	0.006	0.000	0.000	0.000	0.000
141	A	140	PRO	0	0.010	0.013	27.043	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.035	-0.014	29.599	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	142	VAL	0	0.003	0.001	27.923	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	ASN	0	-0.001	-0.010	31.334	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	144	THR	0	0.000	0.017	32.655	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	145	THR	0	0.006	-0.011	32.757	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.858	-0.921	28.780	0.010	0.010	0.000	0.000	0.000	0.000
148	A	147	THR	0	0.035	-0.002	26.917	0.002	0.002	0.000	0.000	0.000	0.000
149	A	148	ASN	0	-0.007	0.015	23.806	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	149	LEU	0	0.014	-0.001	24.372	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	GLN	0	-0.040	-0.031	25.824	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	151	GLN	0	-0.011	-0.008	20.199	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.015	0.004	20.964	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	153	PHE	0	-0.002	-0.017	21.555	0.004	0.004	0.000	0.000	0.000	0.000
155	A	154	ALA	0	-0.036	0.001	21.921	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	155	HIS	1	0.860	0.912	19.080	0.027	0.027	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.026	-0.004	21.167	0.004	0.004	0.000	0.000	0.000	0.000
158	A	157	SER	0	-0.005	-0.025	16.742	0.009	0.009	0.000	0.000	0.000	0.000
159	A	158	TYR	0	-0.044	-0.032	16.726	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.037	0.015	10.667	0.010	0.010	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.061	0.036	14.809	0.026	0.026	0.000	0.000	0.000	0.000
162	A	161	THR	0	-0.020	-0.023	15.378	0.029	0.029	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.800	-0.862	13.377	0.379	0.379	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.871	0.924	16.513	-0.183	-0.183	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.823	-0.898	18.961	0.144	0.144	0.000	0.000	0.000	0.000
166	A	165	ASP	-1	-0.911	-0.932	18.114	0.166	0.166	0.000	0.000	0.000	0.000
167	A	166	SER	0	-0.068	-0.055	20.688	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	167	ASP	-1	-0.829	-0.883	23.148	0.062	0.062	0.000	0.000	0.000	0.000
169	A	168	ASN	0	-0.105	-0.072	25.125	0.008	0.008	0.000	0.000	0.000	0.000
170	A	169	SER	0	-0.102	-0.062	27.131	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	170	VAL	0	0.008	0.000	22.388	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	171	ASN	0	-0.019	0.001	24.522	0.020	0.020	0.000	0.000	0.000	0.000
173	A	172	THR	0	0.004	-0.021	20.221	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	173	GLY	0	0.036	0.025	19.312	0.007	0.007	0.000	0.000	0.000	0.000
175	A	174	TYR	0	-0.075	-0.050	20.392	0.013	0.013	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.006	0.001	16.108	0.011	0.011	0.000	0.000	0.000	0.000
177	A	176	VAL	0	-0.009	0.013	20.580	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	ILE	0	-0.007	-0.007	19.593	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.708	-0.848	23.266	0.045	0.045	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.029	-0.008	24.879	0.006	0.006	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.773	-0.879	26.102	0.052	0.052	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.787	-0.916	27.243	0.055	0.055	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.022	-0.002	26.088	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.814	-0.893	21.326	0.059	0.059	0.000	0.000	0.000	0.000
185	A	184	SER	0	-0.010	0.004	21.622	0.007	0.007	0.000	0.000	0.000	0.000
186	A	185	ALA	0	0.041	0.009	21.330	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	186	PHE	0	0.008	-0.007	22.831	0.007	0.007	0.000	0.000	0.000	0.000
188	A	187	PHE	0	-0.007	0.006	19.146	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	188	ASP	-1	-0.776	-0.854	21.344	0.159	0.159	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.933	0.966	24.182	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	190	ARG	1	0.798	0.880	20.755	-0.179	-0.179	0.000	0.000	0.000	0.000
192	A	191	SER	0	0.036	-0.003	25.138	0.004	0.004	0.000	0.000	0.000	0.000
193	A	192	LYS	1	0.804	0.881	21.922	-0.066	-0.066	0.000	0.000	0.000	0.000
194	A	193	PHE	0	-0.007	-0.009	24.803	0.011	0.011	0.000	0.000	0.000	0.000
195	A	194	VAL	0	-0.011	0.005	26.036	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	HIS	0	-0.047	-0.011	20.843	0.027	0.027	0.000	0.000	0.000	0.000
197	A	196	TYR	0	0.023	0.000	20.108	0.022	0.022	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.880	0.923	22.520	-0.198	-0.198	0.000	0.000	0.000	0.000
199	A	198	PRO	0	-0.004	0.006	23.982	0.008	0.008	0.000	0.000	0.000	0.000
200	A	199	ARG	1	0.945	0.970	23.958	-0.172	-0.172	0.000	0.000	0.000	0.000
201	A	200	THR	0	0.022	0.012	27.482	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.028	-0.020	28.255	0.006	0.006	0.000	0.000	0.000	0.000
203	A	202	ILE	0	0.015	0.014	30.529	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	203	LEU	0	-0.036	-0.023	32.123	0.003	0.003	0.000	0.000	0.000	0.000
205	A	204	ASN	0	-0.010	-0.005	33.886	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	205	ASN	0	0.024	-0.028	35.843	0.000	0.000	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.018	-0.012	37.617	0.003	0.003	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.867	-0.898	40.002	0.029	0.029	0.000	0.000	0.000	0.000
209	A	208	PHE	0	-0.002	-0.023	40.265	0.001	0.001	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.781	-0.875	42.234	0.020	0.020	0.000	0.000	0.000	0.000
211	A	210	HIS	0	0.034	0.019	45.028	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.007	0.008	46.931	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	ASP	-1	-0.921	-0.948	47.989	0.019	0.019	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.038	-0.027	47.424	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	PHE	0	-0.076	-0.051	41.255	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.035	0.020	44.215	0.002	0.002	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.866	-0.921	41.274	0.038	0.038	0.000	0.000	0.000	0.000
218	A	217	LEU	0	0.047	0.004	40.966	0.002	0.002	0.000	0.000	0.000	0.000
219	A	218	ASP	-1	-0.787	-0.861	40.966	0.049	0.049	0.000	0.000	0.000	0.000
220	A	219	ALA	0	0.014	0.001	37.504	0.004	0.004	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.021	-0.012	36.026	0.005	0.005	0.000	0.000	0.000	0.000
222	A	221	GLN	0	-0.006	-0.001	36.323	0.004	0.004	0.000	0.000	0.000	0.000
223	A	222	THR	0	-0.035	-0.032	36.157	0.005	0.005	0.000	0.000	0.000	0.000
224	A	223	GLN	0	0.006	0.013	31.282	0.011	0.011	0.000	0.000	0.000	0.000
225	A	224	PHE	0	0.021	0.000	32.321	0.007	0.007	0.000	0.000	0.000	0.000
226	A	225	HIS	0	0.043	0.030	33.262	0.007	0.007	0.000	0.000	0.000	0.000
227	A	226	HIS	0	-0.016	-0.003	30.787	0.006	0.006	0.000	0.000	0.000	0.000
228	A	227	MET	0	0.009	0.026	27.997	0.009	0.009	0.000	0.000	0.000	0.000
229	A	228	VAL	0	-0.016	-0.015	30.229	0.006	0.006	0.000	0.000	0.000	0.000
230	A	229	ARG	1	0.822	0.908	32.011	-0.087	-0.087	0.000	0.000	0.000	0.000
231	A	230	MET	0	-0.051	-0.024	27.950	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	ILE	0	-0.034	0.007	28.777	0.012	0.012	0.000	0.000	0.000	0.000
233	A	232	PRO	0	0.004	-0.004	27.824	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	233	SER	0	0.045	0.024	30.851	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	234	THR	0	-0.065	-0.037	31.118	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.005	0.015	31.197	0.003	0.003	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.857	0.936	31.784	-0.074	-0.074	0.000	0.000	0.000	0.000
238	A	237	ILE	0	0.010	0.010	32.540	0.004	0.004	0.000	0.000	0.000	0.000
239	A	238	ILE	0	-0.007	-0.002	33.611	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	239	MET	0	0.001	0.017	35.796	0.003	0.003	0.000	0.000	0.000	0.000
241	A	240	PRO	0	0.049	0.036	38.499	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	241	ALA	0	0.018	0.004	41.861	0.001	0.001	0.000	0.000	0.000	0.000
243	A	242	ALA	0	-0.012	-0.008	44.902	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	243	THR	0	0.009	0.019	42.646	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	244	ILE	0	0.021	0.010	44.295	0.002	0.002	0.000	0.000	0.000	0.000
246	A	245	SER	0	0.029	0.015	42.645	0.002	0.002	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.026	0.006	38.075	0.003	0.003	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.785	-0.877	41.153	0.048	0.048	0.000	0.000	0.000	0.000
249	A	248	ASP	-1	-0.869	-0.948	43.542	0.041	0.041	0.000	0.000	0.000	0.000
250	A	249	THR	0	-0.086	-0.060	37.205	0.002	0.002	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.039	-0.023	38.128	0.004	0.004	0.000	0.000	0.000	0.000
252	A	251	ALA	0	-0.015	-0.002	40.344	0.002	0.002	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.795	0.896	39.759	-0.050	-0.050	0.000	0.000	0.000	0.000
254	A	253	GLY	0	-0.035	-0.011	39.219	0.002	0.002	0.000	0.000	0.000	0.000
255	A	254	VAL	0	-0.020	-0.018	36.414	0.004	0.004	0.000	0.000	0.000	0.000
256	A	255	TRP	0	-0.024	-0.006	34.614	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	256	THR	0	-0.020	-0.012	33.391	0.002	0.002	0.000	0.000	0.000	0.000
258	A	257	PRO	0	-0.010	0.002	36.028	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	258	ILE	0	0.019	0.010	36.847	0.003	0.003	0.000	0.000	0.000	0.000
260	A	259	TRP	0	-0.028	-0.025	35.868	0.001	0.001	0.000	0.000	0.000	0.000
261	A	260	ARG	1	0.811	0.889	39.290	-0.046	-0.046	0.000	0.000	0.000	0.000
262	A	261	THR	0	-0.034	-0.029	39.190	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	262	SER	0	0.027	0.005	42.463	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	263	VAL	0	-0.002	-0.002	44.110	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	ILE	0	-0.040	-0.008	46.787	0.000	0.000	0.000	0.000	0.000	0.000
266	A	265	ASP	-1	-0.878	-0.941	50.510	0.018	0.018	0.000	0.000	0.000	0.000
267	A	285	ASN	0	-0.017	-0.020	46.927	0.001	0.001	0.000	0.000	0.000	0.000
268	A	286	SER	0	-0.001	-0.002	47.747	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	287	SER	0	-0.033	-0.036	45.295	0.001	0.001	0.000	0.000	0.000	0.000
270	A	288	ASP	-1	-0.863	-0.923	42.560	0.047	0.047	0.000	0.000	0.000	0.000
271	A	289	TRP	0	0.017	0.006	38.573	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	290	GLN	0	0.012	-0.007	43.653	0.001	0.001	0.000	0.000	0.000	0.000
273	A	291	ALA	0	-0.009	-0.005	43.667	0.000	0.000	0.000	0.000	0.000	0.000
274	A	292	GLU	-1	-0.922	-0.956	45.756	0.022	0.022	0.000	0.000	0.000	0.000
275	A	293	LEU	0	-0.047	-0.027	47.200	0.000	0.000	0.000	0.000	0.000	0.000
276	A	294	ILE	0	-0.031	-0.017	49.623	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	295	SER	0	-0.031	-0.030	50.029	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	296	ALA	0	0.049	0.016	50.042	0.001	0.001	0.000	0.000	0.000	0.000
279	A	297	ASP	-1	-0.834	-0.868	48.277	0.014	0.014	0.000	0.000	0.000	0.000
280	A	298	GLY	0	0.018	0.001	46.017	0.001	0.001	0.000	0.000	0.000	0.000
281	A	299	SER	0	-0.027	-0.035	44.934	0.001	0.001	0.000	0.000	0.000	0.000
282	A	300	GLN	0	-0.035	-0.037	45.735	0.000	0.000	0.000	0.000	0.000	0.000
283	A	301	PHE	0	0.048	0.021	41.161	0.000	0.000	0.000	0.000	0.000	0.000
284	A	302	THR	0	0.020	0.020	45.755	0.000	0.000	0.000	0.000	0.000	0.000
285	A	303	VAL	0	-0.002	0.007	40.944	0.001	0.001	0.000	0.000	0.000	0.000
286	A	304	SER	0	-0.020	-0.005	44.339	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	305	PHE	0	0.017	-0.011	41.149	0.001	0.001	0.000	0.000	0.000	0.000
288	A	306	ASN	0	0.019	0.021	44.171	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	307	ASP	-1	-0.894	-0.936	43.020	0.047	0.047	0.000	0.000	0.000	0.000
290	A	308	ASN	0	-0.052	-0.040	41.766	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	309	LYS	1	0.861	0.913	45.342	-0.031	-0.031	0.000	0.000	0.000	0.000
292	A	310	GLU	-1	-0.806	-0.883	44.146	0.030	0.030	0.000	0.000	0.000	0.000
293	A	311	ALA	0	-0.105	-0.037	41.694	0.000	0.000	0.000	0.000	0.000	0.000
294	A	312	THR	0	-0.038	-0.047	43.115	0.000	0.000	0.000	0.000	0.000	0.000
295	A	313	ALA	0	-0.043	-0.028	42.563	0.000	0.000	0.000	0.000	0.000	0.000
296	A	314	LEU	0	0.000	0.008	44.721	0.000	0.000	0.000	0.000	0.000	0.000
297	A	315	VAL	0	-0.011	0.010	40.844	0.001	0.001	0.000	0.000	0.000	0.000
298	A	316	ASN	0	-0.010	-0.015	43.175	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	317	TRP	0	-0.009	-0.008	37.401	0.000	0.000	0.000	0.000	0.000	0.000
300	A	318	SER	0	0.000	0.000	40.089	0.000	0.000	0.000	0.000	0.000	0.000
301	A	319	MET	0	-0.040	-0.009	37.391	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	320	SER	0	0.036	0.023	41.766	0.000	0.000	0.000	0.000	0.000	0.000
303	A	321	GLY	0	0.031	0.019	42.903	0.000	0.000	0.000	0.000	0.000	0.000
304	A	322	LEU	0	0.064	0.016	43.528	0.001	0.001	0.000	0.000	0.000	0.000
305	A	323	HIS	0	0.031	0.030	37.904	0.002	0.002	0.000	0.000	0.000	0.000
306	A	324	ASN	0	-0.008	-0.027	38.604	0.004	0.004	0.000	0.000	0.000	0.000
307	A	325	VAL	0	0.033	0.033	39.412	0.002	0.002	0.000	0.000	0.000	0.000
308	A	326	ASN	0	-0.015	-0.014	40.523	0.003	0.003	0.000	0.000	0.000	0.000
309	A	327	ASN	0	0.003	-0.003	35.683	0.005	0.005	0.000	0.000	0.000	0.000
310	A	328	ALA	0	0.051	0.018	35.761	0.004	0.004	0.000	0.000	0.000	0.000
311	A	329	LEU	0	-0.041	-0.003	37.014	0.003	0.003	0.000	0.000	0.000	0.000
312	A	330	VAL	0	-0.002	-0.007	34.806	0.003	0.003	0.000	0.000	0.000	0.000
313	A	331	ALA	0	0.006	0.007	32.730	0.005	0.005	0.000	0.000	0.000	0.000
314	A	332	ILE	0	0.005	-0.008	33.162	0.004	0.004	0.000	0.000	0.000	0.000
315	A	333	ALA	0	-0.005	0.008	35.269	0.003	0.003	0.000	0.000	0.000	0.000
316	A	334	ALA	0	-0.021	-0.026	30.792	0.004	0.004	0.000	0.000	0.000	0.000
317	A	335	ALA	0	0.013	-0.003	30.650	0.006	0.006	0.000	0.000	0.000	0.000
318	A	336	TYR	0	0.001	0.013	31.719	0.001	0.001	0.000	0.000	0.000	0.000
319	A	337	ASN	0	-0.067	-0.046	31.049	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	338	ILE	0	-0.038	-0.005	26.638	0.006	0.006	0.000	0.000	0.000	0.000
321	A	339	GLY	0	0.033	0.025	29.743	0.002	0.002	0.000	0.000	0.000	0.000
322	A	340	VAL	0	-0.035	-0.012	30.974	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	341	SER	0	0.031	0.017	33.633	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	342	VAL	0	0.088	0.032	37.355	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	343	LYS	1	0.984	0.994	39.415	-0.028	-0.028	0.000	0.000	0.000	0.000
326	A	344	THR	0	-0.023	-0.010	34.407	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	345	ALA	0	0.047	0.020	35.180	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	346	CYS	0	0.009	0.007	36.137	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	347	ALA	0	-0.022	0.006	38.306	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	348	ALA	0	0.020	0.010	33.604	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	349	LEU	0	-0.010	-0.006	34.506	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	350	SER	0	-0.031	-0.036	37.199	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	351	ALA	0	-0.043	-0.007	36.365	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	352	PHE	0	-0.027	-0.014	31.599	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	353	ALA	0	-0.011	-0.006	35.503	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	354	GLY	0	0.030	0.021	35.362	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	355	ILE	0	-0.058	-0.031	30.724	0.002	0.002	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.852	0.914	29.145	0.012	0.012	0.000	0.000	0.000	0.000
339	A	357	ARG	1	0.744	0.834	28.428	0.012	0.012	0.000	0.000	0.000	0.000
340	A	358	ARG	1	0.882	0.939	32.650	-0.015	-0.015	0.000	0.000	0.000	0.000
341	A	359	MET	0	-0.009	0.007	35.639	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	360	GLU	-1	-0.795	-0.857	33.355	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	361	LEU	0	-0.031	-0.019	37.312	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	362	ILE	0	-0.037	-0.024	34.627	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	363	GLY	0	0.005	-0.005	37.644	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	364	ASP	-1	-0.915	-0.959	40.909	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	365	VAL	0	-0.020	-0.009	42.642	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	366	ASN	0	-0.028	-0.014	45.896	0.001	0.001	0.000	0.000	0.000	0.000
349	A	367	ASP	-1	-0.864	-0.931	49.355	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	368	ILE	0	-0.052	-0.002	45.226	0.002	0.002	0.000	0.000	0.000	0.000
351	A	369	LEU	0	0.015	0.010	44.683	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	370	VAL	0	0.005	-0.010	38.939	0.000	0.000	0.000	0.000	0.000	0.000
353	A	371	PHE	0	0.010	-0.006	38.845	0.000	0.000	0.000	0.000	0.000	0.000
354	A	372	ASP	-1	-0.768	-0.855	32.177	-0.016	-0.016	0.000	0.000	0.000	0.000
355	A	373	ASP	-1	-0.790	-0.892	34.389	0.009	0.009	0.000	0.000	0.000	0.000
356	A	374	PHE	0	0.050	0.017	29.508	0.000	0.000	0.000	0.000	0.000	0.000
357	A	375	ALA	0	-0.038	-0.008	31.146	0.004	0.004	0.000	0.000	0.000	0.000
358	A	376	HIS	0	-0.019	-0.022	29.149	0.002	0.002	0.000	0.000	0.000	0.000
359	A	377	HIS	1	0.963	0.972	32.193	-0.029	-0.029	0.000	0.000	0.000	0.000
360	A	378	PRO	0	0.029	0.015	34.788	0.000	0.000	0.000	0.000	0.000	0.000
361	A	379	THR	0	0.007	-0.002	36.759	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	380	ALA	0	-0.059	-0.006	34.800	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	381	ILE	0	0.031	0.009	36.215	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	382	THR	0	0.009	-0.018	38.771	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	383	THR	0	-0.060	-0.032	39.122	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	384	THR	0	-0.031	-0.033	37.000	0.000	0.000	0.000	0.000	0.000	0.000
367	A	385	LEU	0	0.008	0.001	40.112	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	386	ASP	-1	-0.808	-0.877	43.223	0.009	0.009	0.000	0.000	0.000	0.000
369	A	387	GLY	0	-0.016	-0.006	43.211	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	388	ALA	0	-0.009	-0.012	42.910	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	389	LYS	1	0.877	0.931	44.665	0.000	0.000	0.000	0.000	0.000	0.000
372	A	390	LYS	1	0.780	0.871	47.333	-0.010	-0.010	0.000	0.000	0.000	0.000
373	A	391	LYS	1	0.848	0.939	41.543	0.000	0.000	0.000	0.000	0.000	0.000
374	A	392	LEU	0	-0.058	-0.031	44.782	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	393	ALA	0	0.020	0.013	49.141	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	394	ASP	-1	-0.923	-0.968	52.152	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	395	ARG	1	0.813	0.922	49.315	0.007	0.007	0.000	0.000	0.000	0.000
378	A	396	ARG	1	0.785	0.868	50.060	0.010	0.010	0.000	0.000	0.000	0.000
379	A	397	LEU	0	-0.040	-0.024	43.961	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	398	TRP	0	-0.049	-0.043	44.155	0.000	0.000	0.000	0.000	0.000	0.000
381	A	399	ALA	0	0.006	0.004	41.515	0.000	0.000	0.000	0.000	0.000	0.000
382	A	400	ILE	0	-0.014	-0.012	37.357	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	401	ILE	0	0.005	-0.003	35.890	0.000	0.000	0.000	0.000	0.000	0.000
384	A	402	GLU	-1	-0.790	-0.869	29.507	-0.021	-0.021	0.000	0.000	0.000	0.000
385	A	403	PRO	0	-0.044	-0.021	32.170	0.002	0.002	0.000	0.000	0.000	0.000
386	A	404	ARG	1	0.714	0.831	24.312	-0.042	-0.042	0.000	0.000	0.000	0.000
387	A	405	SER	0	0.036	0.023	27.570	0.002	0.002	0.000	0.000	0.000	0.000
388	A	406	ASN	0	-0.069	-0.063	28.416	0.006	0.006	0.000	0.000	0.000	0.000
389	A	407	THR	0	0.005	0.017	28.109	0.000	0.000	0.000	0.000	0.000	0.000
390	A	408	MET	0	-0.071	-0.024	27.751	0.005	0.005	0.000	0.000	0.000	0.000
391	A	409	LYS	1	0.848	0.921	32.409	-0.026	-0.026	0.000	0.000	0.000	0.000
392	A	410	MET	0	0.008	0.000	33.090	0.006	0.006	0.000	0.000	0.000	0.000
393	A	411	GLY	0	0.031	0.035	35.662	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	412	ILE	0	-0.046	-0.023	35.897	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	413	HIS	0	0.090	0.044	39.755	0.002	0.002	0.000	0.000	0.000	0.000
396	A	414	GLN	0	-0.012	-0.015	39.769	0.002	0.002	0.000	0.000	0.000	0.000
397	A	415	ASP	-1	-0.797	-0.906	41.725	0.011	0.011	0.000	0.000	0.000	0.000
398	A	416	SER	0	-0.025	-0.011	40.780	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	417	LEU	0	-0.019	-0.002	36.401	0.000	0.000	0.000	0.000	0.000	0.000
400	A	418	ALA	0	0.095	0.059	40.572	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	419	GLN	0	0.019	0.010	43.851	0.000	0.000	0.000	0.000	0.000	0.000
402	A	420	SER	0	-0.046	-0.017	40.805	0.000	0.000	0.000	0.000	0.000	0.000
403	A	421	ALA	0	0.008	-0.006	42.341	0.000	0.000	0.000	0.000	0.000	0.000
404	A	422	THR	0	-0.047	-0.034	43.923	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	423	LEU	0	-0.027	-0.008	46.364	0.000	0.000	0.000	0.000	0.000	0.000
406	A	424	ALA	0	-0.023	-0.005	44.775	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	425	ASP	-1	-0.818	-0.888	46.923	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	426	HIS	0	-0.012	-0.003	47.538	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	427	THR	0	0.009	0.012	42.099	0.000	0.000	0.000	0.000	0.000	0.000
410	A	428	LEU	0	-0.044	-0.023	41.338	0.000	0.000	0.000	0.000	0.000	0.000
411	A	429	TRP	0	0.037	-0.004	37.548	0.000	0.000	0.000	0.000	0.000	0.000
412	A	430	TYR	0	-0.069	-0.074	31.735	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	431	GLU	-1	-0.732	-0.876	34.292	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	432	PRO	0	0.002	0.019	30.151	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	433	THR	0	0.024	-0.012	32.849	0.003	0.003	0.000	0.000	0.000	0.000
416	A	434	GLY	0	-0.045	-0.012	31.724	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	435	LEU	0	-0.107	-0.061	26.352	0.002	0.002	0.000	0.000	0.000	0.000
418	A	436	GLU	-1	-0.806	-0.892	30.758	-0.015	-0.015	0.000	0.000	0.000	0.000
419	A	437	TRP	0	-0.091	-0.063	32.060	0.005	0.005	0.000	0.000	0.000	0.000
420	A	438	GLY	0	-0.004	0.014	34.173	0.004	0.004	0.000	0.000	0.000	0.000
421	A	439	LEU	0	-0.044	-0.018	35.726	0.002	0.002	0.000	0.000	0.000	0.000
422	A	440	LYS	1	0.860	0.893	38.130	0.006	0.006	0.000	0.000	0.000	0.000
423	A	441	GLU	-1	-0.877	-0.935	40.654	0.000	0.000	0.000	0.000	0.000	0.000
424	A	442	VAL	0	-0.029	-0.007	39.636	0.001	0.001	0.000	0.000	0.000	0.000
425	A	443	ILE	0	0.007	0.008	40.773	0.001	0.001	0.000	0.000	0.000	0.000
426	A	444	ASP	-1	-0.813	-0.876	43.862	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	445	ASN	0	-0.088	-0.065	45.561	0.001	0.001	0.000	0.000	0.000	0.000
428	A	446	ALA	0	0.040	0.028	45.578	0.000	0.000	0.000	0.000	0.000	0.000
429	A	447	THR	0	-0.038	-0.038	47.390	0.000	0.000	0.000	0.000	0.000	0.000
430	A	448	ILE	0	-0.053	-0.020	49.674	0.000	0.000	0.000	0.000	0.000	0.000
431	A	449	ALA	0	-0.032	-0.013	50.280	0.000	0.000	0.000	0.000	0.000	0.000
432	A	450	ASN	0	-0.002	0.013	50.930	0.000	0.000	0.000	0.000	0.000	0.000
433	A	451	PRO	0	0.051	0.022	51.767	0.000	0.000	0.000	0.000	0.000	0.000
434	A	452	SER	0	-0.103	-0.065	53.518	0.000	0.000	0.000	0.000	0.000	0.000
435	A	453	ILE	0	-0.023	-0.003	47.250	0.000	0.000	0.000	0.000	0.000	0.000
436	A	454	GLY	0	0.040	0.036	48.859	0.000	0.000	0.000	0.000	0.000	0.000
437	A	455	SER	0	-0.070	-0.040	49.943	0.000	0.000	0.000	0.000	0.000	0.000
438	A	456	GLN	0	0.009	-0.024	44.537	0.000	0.000	0.000	0.000	0.000	0.000
439	A	457	GLN	0	-0.005	0.008	44.518	0.001	0.001	0.000	0.000	0.000	0.000
440	A	458	VAL	0	0.005	0.001	39.101	0.000	0.000	0.000	0.000	0.000	0.000
441	A	459	LEU	0	-0.043	-0.014	39.826	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	460	SER	0	0.051	0.017	36.786	0.001	0.001	0.000	0.000	0.000	0.000
443	A	461	SER	0	0.002	-0.021	35.648	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	462	VAL	0	0.069	0.034	32.864	0.003	0.003	0.000	0.000	0.000	0.000
445	A	463	ASP	-1	-0.815	-0.903	35.979	-0.040	-0.040	0.000	0.000	0.000	0.000
446	A	464	ASP	-1	-0.866	-0.879	38.375	-0.026	-0.026	0.000	0.000	0.000	0.000
447	A	465	ILE	0	0.016	0.019	37.192	0.002	0.002	0.000	0.000	0.000	0.000
448	A	466	ILE	0	0.016	0.010	36.587	0.002	0.002	0.000	0.000	0.000	0.000
449	A	467	LYS	1	0.845	0.900	40.927	0.031	0.031	0.000	0.000	0.000	0.000
450	A	468	HIS	0	-0.002	0.022	43.935	0.000	0.000	0.000	0.000	0.000	0.000
451	A	469	ILE	0	0.030	0.005	40.967	0.001	0.001	0.000	0.000	0.000	0.000
452	A	470	CYS	0	-0.033	-0.018	43.492	0.000	0.000	0.000	0.000	0.000	0.000
453	A	471	THR	0	-0.057	-0.032	46.401	0.001	0.001	0.000	0.000	0.000	0.000
454	A	472	HIS	0	-0.012	-0.002	48.581	0.001	0.001	0.000	0.000	0.000	0.000
455	A	473	ALA	0	0.001	0.014	46.946	0.001	0.001	0.000	0.000	0.000	0.000
456	A	474	LYS	1	0.765	0.854	48.969	0.014	0.014	0.000	0.000	0.000	0.000
457	A	475	ALA	0	0.059	0.032	51.057	0.001	0.001	0.000	0.000	0.000	0.000
458	A	476	GLY	0	0.009	0.010	51.315	0.001	0.001	0.000	0.000	0.000	0.000
459	A	477	ASP	-1	-0.749	-0.833	48.174	-0.009	-0.009	0.000	0.000	0.000	0.000
460	A	478	ALA	0	-0.010	-0.007	45.542	0.000	0.000	0.000	0.000	0.000	0.000
461	A	479	ILE	0	-0.013	0.002	40.767	0.001	0.001	0.000	0.000	0.000	0.000
462	A	480	VAL	0	-0.009	-0.005	38.862	0.000	0.000	0.000	0.000	0.000	0.000
463	A	481	ILE	0	0.000	0.008	34.110	0.001	0.001	0.000	0.000	0.000	0.000
464	A	482	MET	0	-0.028	-0.006	34.571	0.003	0.003	0.000	0.000	0.000	0.000
465	A	483	SER	0	0.058	0.009	29.533	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	484	ASN	0	-0.007	-0.001	24.894	-0.004	-0.004	0.000	0.000	0.000	0.000
467	A	485	GLY	0	0.007	0.013	25.727	0.003	0.003	0.000	0.000	0.000	0.000
468	A	486	GLY	0	0.015	0.010	25.848	0.000	0.000	0.000	0.000	0.000	0.000
469	A	487	PHE	0	0.012	0.021	27.227	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	488	GLU	-1	-0.781	-0.865	28.184	-0.041	-0.041	0.000	0.000	0.000	0.000
471	A	489	GLY	0	0.042	0.026	29.179	-0.004	-0.004	0.000	0.000	0.000	0.000
472	A	490	ILE	0	-0.033	-0.021	30.174	0.000	0.000	0.000	0.000	0.000	0.000
473	A	491	HIS	0	0.000	-0.004	30.610	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	492	GLN	0	-0.001	-0.003	32.689	0.001	0.001	0.000	0.000	0.000	0.000
475	A	493	ARG	1	0.794	0.876	31.644	0.046	0.046	0.000	0.000	0.000	0.000
476	A	494	LEU	0	0.029	0.012	35.808	0.001	0.001	0.000	0.000	0.000	0.000
477	A	495	LEU	0	0.010	0.005	36.457	0.001	0.001	0.000	0.000	0.000	0.000
478	A	496	THR	0	-0.009	-0.006	36.944	0.001	0.001	0.000	0.000	0.000	0.000
479	A	497	ALA	0	-0.007	0.013	39.619	0.001	0.001	0.000	0.000	0.000	0.000
480	A	498	LEU	0	0.029	-0.001	41.866	0.001	0.001	0.000	0.000	0.000	0.000
481	A	499	GLY	0	-0.016	-0.005	42.905	0.001	0.001	0.000	0.000	0.000	0.000
482	A	500	ASN	0	-0.101	-0.062	42.579	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	501	ILE	0	-0.041	-0.006	45.809	0.000	0.000	0.000	0.000	0.000	0.000
484	A	502	VAL	0	-0.017	-0.010	48.581	0.001	0.001	0.000	0.000	0.000	0.000
485	A	503	ALA	0	0.007	0.013	51.839	0.001	0.001	0.000	0.000	0.000	0.000
486	A	504	ILE	0	-0.031	-0.011	54.221	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)