FMO DATABASE

FMODB ID: J2LR9

Calculation Name: 5E5B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E5B

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y5B9

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	OptHSide
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	431
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7836730.259831
FMO2-HF: Nuclear repulsion	7665050.840868
FMO2-HF: Total energy	-171679.418964
FMO2-MP2: Total energy	-172176.520611

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-0.558	1.438	-0.016	-0.99	-0.989	0.006

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.020

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	4	THR	0	0.029	0.014	3.813	-0.353	1.643	-0.016	-0.990	-0.989	0.006
4	A	5	LEU	0	-0.022	-0.003	6.064	0.307	0.307	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.866	-0.930	8.635	-0.590	-0.590	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.877	0.916	7.689	1.053	1.053	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.777	-0.884	13.165	-0.300	-0.300	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.037	-0.024	15.696	0.056	0.056	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.055	0.022	14.492	0.055	0.055	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.020	-0.028	15.199	0.032	0.032	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.857	0.907	18.641	0.360	0.360	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.795	0.886	18.419	0.350	0.350	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.030	0.019	19.658	0.023	0.023	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.991	1.008	21.628	0.157	0.157	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.795	0.897	24.306	0.188	0.188	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.001	0.003	23.606	0.010	0.010	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.023	-0.021	23.665	0.008	0.008	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.083	-0.030	27.448	0.012	0.012	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.019	-0.027	29.687	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	TRP	0	-0.064	-0.022	27.638	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.927	0.947	30.221	0.071	0.071	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.766	0.878	33.225	0.076	0.076	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.025	0.028	34.966	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.835	-0.903	36.632	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.902	-0.974	36.980	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.781	-0.895	34.743	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.038	-0.044	29.552	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.035	0.008	34.838	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.041	-0.038	37.981	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.021	0.011	31.501	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.702	-0.836	33.668	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.041	0.033	28.591	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.021	0.006	25.954	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.003	0.004	25.729	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.008	0.002	22.263	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.052	-0.024	22.311	0.008	0.008	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.006	0.018	19.278	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.023	-0.009	20.874	0.018	0.018	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.016	-0.009	20.385	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.806	-0.897	20.017	-0.065	-0.065	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.956	-0.982	20.637	0.028	0.028	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.946	-0.973	22.532	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.081	-0.019	18.392	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.019	0.025	22.016	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.092	-0.078	23.881	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.037	0.011	24.176	0.012	0.012	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.821	0.904	24.304	0.085	0.085	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.036	-0.051	22.985	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.010	-0.003	19.702	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.014	0.019	19.528	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.028	0.008	20.781	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	53	GLN	0	0.004	-0.009	16.366	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.027	-0.007	16.133	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	55	TRP	0	-0.025	-0.011	16.818	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.013	0.002	16.984	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.008	-0.033	12.020	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.002	0.016	11.833	-0.115	-0.115	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.044	-0.032	8.942	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	60	GLH	0	-0.009	-0.031	13.195	0.037	0.037	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.085	-0.047	11.019	0.018	0.018	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.102	0.041	14.572	0.022	0.022	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.869	-0.929	16.235	0.144	0.144	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.102	-0.061	15.712	0.032	0.032	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.016	0.000	18.211	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.051	-0.022	18.094	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.045	0.022	20.768	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.026	-0.019	20.231	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	CYS	0	0.012	0.006	24.585	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.803	-0.906	26.910	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.909	-0.950	27.755	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.872	0.923	24.016	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.008	0.011	19.311	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.000	0.006	19.913	0.013	0.013	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.011	0.002	14.696	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.020	0.011	17.150	0.023	0.023	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.060	0.026	13.816	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.031	0.002	12.755	0.056	0.056	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.960	0.952	12.372	-0.362	-0.362	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.987	0.994	8.073	-1.098	-1.098	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.860	0.936	7.866	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.028	0.017	9.669	-0.078	-0.078	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.812	-0.903	6.100	0.643	0.643	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.039	-0.016	5.112	0.014	0.014	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.068	0.022	6.436	-0.212	-0.212	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.828	0.908	8.403	-0.565	-0.565	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.074	-0.025	4.824	-0.240	-0.240	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.025	0.014	8.831	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.003	0.016	12.096	0.018	0.018	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.030	-0.005	11.222	0.019	0.019	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.058	0.009	13.266	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.856	0.930	10.268	0.198	0.198	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.040	0.022	16.361	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.034	-0.010	16.273	0.012	0.012	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.852	-0.929	18.517	-0.120	-0.120	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.117	-0.073	18.958	0.036	0.036	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.028	-0.016	18.699	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.006	-0.003	20.395	0.025	0.025	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.075	-0.027	23.768	0.011	0.011	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.026	-0.019	21.745	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.000	0.034	23.077	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.019	0.019	20.209	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.019	-0.013	15.318	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.024	-0.006	17.935	0.018	0.018	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.041	-0.023	12.238	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.001	-0.004	16.441	0.018	0.018	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.005	-0.018	14.748	0.014	0.014	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.818	0.915	16.913	-0.177	-0.177	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.818	-0.905	18.127	0.335	0.335	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.901	0.939	15.188	-0.360	-0.360	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.027	0.011	21.063	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.845	-0.917	23.887	0.143	0.143	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.014	0.007	25.252	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.003	-0.020	22.187	0.014	0.014	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.868	0.911	25.256	-0.065	-0.065	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.044	0.027	26.037	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.003	-0.022	21.808	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.022	-0.008	24.050	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.765	-0.862	26.627	0.051	0.051	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.933	0.981	23.530	-0.113	-0.113	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.039	-0.013	22.909	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.014	-0.004	26.297	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.860	-0.934	29.944	0.023	0.023	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.004	-0.002	26.950	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.033	-0.029	28.055	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.785	0.896	30.515	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.876	-0.926	30.272	0.017	0.017	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.020	-0.004	30.216	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.877	0.922	32.188	0.035	0.035	0.000	0.000	0.000	0.000
129	A	130	ASN	0	-0.100	-0.053	35.123	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.007	0.024	34.723	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.860	0.918	35.805	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.869	0.919	36.232	0.015	0.015	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.007	0.011	30.791	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.014	0.003	31.119	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.023	-0.025	29.289	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	PHE	0	0.051	0.021	24.708	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.015	-0.017	29.971	0.006	0.006	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.876	0.932	31.212	0.052	0.052	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.771	-0.844	26.564	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.927	0.960	29.020	0.016	0.016	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.034	0.026	23.295	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.054	0.037	25.530	0.007	0.007	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.058	0.015	24.822	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.900	-0.955	25.332	0.102	0.102	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.006	-0.002	20.425	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	MET	0	0.041	0.033	22.463	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.859	0.932	26.129	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.003	-0.012	26.956	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	TRP	0	0.040	0.017	25.669	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.011	-0.020	27.808	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.822	-0.881	30.647	0.041	0.041	0.000	0.000	0.000	0.000
152	A	153	CYS	0	-0.124	-0.054	29.927	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.053	0.022	29.076	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.005	-0.016	31.925	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.841	0.917	34.786	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.819	-0.917	33.739	0.026	0.026	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.050	0.002	36.760	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.002	0.003	32.541	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.860	-0.908	36.735	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.875	0.927	32.769	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.019	0.011	34.747	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.840	-0.909	33.196	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.028	0.022	28.378	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.059	-0.050	30.579	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.012	0.002	31.389	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.018	0.008	31.789	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.002	0.013	26.441	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.023	0.009	28.536	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.061	-0.060	30.055	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.058	-0.018	26.823	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.008	0.015	24.354	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.016	0.003	26.558	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.051	-0.017	28.669	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.834	0.931	24.982	0.175	0.175	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.771	-0.855	20.851	-0.295	-0.295	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.807	-0.920	24.617	-0.228	-0.228	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.042	-0.019	20.520	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.776	-0.873	20.937	-0.263	-0.263	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.021	0.009	22.259	0.010	0.010	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.004	-0.001	22.432	0.036	0.036	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.012	0.016	18.044	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	MET	0	0.014	0.012	22.211	0.014	0.014	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.926	0.963	25.592	0.233	0.233	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.878	0.962	21.945	0.263	0.263	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.038	0.022	24.432	0.012	0.012	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.046	0.017	25.654	0.016	0.016	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.061	-0.019	26.994	0.011	0.011	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.019	0.007	23.215	0.007	0.007	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.024	0.009	27.831	0.014	0.014	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.026	-0.033	30.417	0.014	0.014	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.902	-0.922	29.659	-0.133	-0.133	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.053	0.024	29.158	0.009	0.009	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.019	-0.006	32.184	0.010	0.010	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.072	-0.062	35.352	0.012	0.012	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.852	0.910	33.219	0.120	0.120	0.000	0.000	0.000	0.000
196	A	197	PHE	0	0.015	0.021	33.904	0.004	0.004	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.011	-0.004	35.893	0.006	0.006	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.891	0.935	37.629	0.072	0.072	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.884	-0.950	39.521	-0.064	-0.064	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.803	0.875	39.124	0.051	0.051	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.037	-0.030	41.126	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	MET	0	-0.034	-0.024	43.580	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.835	-0.893	41.491	-0.052	-0.052	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.050	-0.029	42.774	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.058	-0.033	46.738	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.915	-0.950	49.091	-0.041	-0.041	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.074	-0.030	48.945	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.888	-0.949	50.994	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.787	-0.851	45.892	-0.037	-0.037	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.764	0.870	49.374	0.028	0.028	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.017	0.018	42.711	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.887	0.936	43.546	0.023	0.023	0.000	0.000	0.000	0.000
213	A	214	HIS	0	0.087	0.053	42.354	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.011	-0.016	39.513	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.836	0.921	37.406	0.036	0.036	0.000	0.000	0.000	0.000
216	A	217	LEU	0	0.064	0.034	38.115	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.009	-0.005	35.997	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.776	-0.867	33.734	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.039	-0.031	33.189	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.022	-0.013	32.350	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.907	-0.976	29.792	-0.074	-0.074	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.894	0.950	28.579	0.038	0.038	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.005	0.017	28.919	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.051	-0.033	24.969	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.894	-0.943	24.285	-0.094	-0.094	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.825	-0.904	24.866	-0.088	-0.088	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.852	0.895	19.465	0.259	0.259	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.766	0.887	25.055	0.076	0.076	0.000	0.000	0.000	0.000
229	A	230	TYR	0	0.012	0.005	27.974	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.009	0.018	22.316	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.011	0.007	23.982	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.027	0.001	22.142	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.024	-0.008	19.411	-0.036	-0.036	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.838	-0.875	14.250	-0.366	-0.366	0.000	0.000	0.000	0.000
235	A	236	PRO	0	0.093	0.035	17.598	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.019	-0.008	15.183	0.003	0.003	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.128	-0.093	14.926	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.038	-0.027	17.584	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.820	-0.893	21.093	-0.123	-0.123	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.016	0.010	23.650	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	242	CYS	0	-0.114	-0.033	26.640	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.007	-0.017	28.064	0.007	0.007	0.000	0.000	0.000	0.000
243	A	244	PRO	0	0.053	0.031	30.780	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	245	PRO	0	0.016	0.020	32.044	0.002	0.002	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.060	-0.016	34.917	0.007	0.007	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.024	-0.012	38.021	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	GLN	0	-0.017	-0.011	41.370	0.004	0.004	0.000	0.000	0.000	0.000
248	A	249	SER	0	0.014	-0.021	44.902	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.074	0.041	48.353	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.010	-0.003	51.933	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.100	-0.035	49.161	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	TYR	0	-0.032	-0.021	46.894	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	ASN	0	-0.026	-0.032	44.067	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.003	0.021	43.354	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.891	0.942	40.474	0.043	0.043	0.000	0.000	0.000	0.000
256	A	257	PHE	0	0.047	0.006	35.125	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.005	0.004	35.489	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.038	0.002	37.114	0.004	0.004	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.069	0.031	35.736	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	261	SER	0	0.035	0.007	38.315	0.002	0.002	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.801	-0.863	40.389	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.968	0.954	41.135	0.022	0.022	0.000	0.000	0.000	0.000
263	A	264	ASN	0	-0.039	-0.018	45.031	0.004	0.004	0.000	0.000	0.000	0.000
264	A	265	HIS	0	-0.007	-0.015	46.501	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	266	MET	0	-0.025	0.004	45.279	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	HIS	0	0.016	0.005	47.751	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.014	0.000	49.124	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	269	GLY	0	0.071	0.029	50.824	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.012	0.010	49.862	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.038	0.012	44.245	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.037	-0.011	43.556	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	273	CYS	0	-0.024	-0.008	39.604	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	ALA	0	-0.024	-0.005	37.259	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	275	MET	0	0.045	0.013	31.890	0.004	0.004	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.032	0.006	30.808	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.007	0.035	24.876	0.003	0.003	0.000	0.000	0.000	0.000
277	A	278	ARG	1	0.936	0.943	22.229	0.158	0.158	0.000	0.000	0.000	0.000
278	A	279	PHE	0	0.023	0.008	18.731	-0.020	-0.020	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.937	0.963	14.072	0.613	0.613	0.000	0.000	0.000	0.000
280	A	281	SER	0	0.022	0.008	17.283	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.078	-0.079	18.972	0.023	0.023	0.000	0.000	0.000	0.000
282	A	283	CYS	0	-0.064	-0.022	22.708	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.018	-0.018	26.200	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	285	ASN	0	0.022	-0.020	29.214	0.007	0.007	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.001	0.019	32.676	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.006	-0.003	35.594	0.003	0.003	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.764	0.862	39.066	0.087	0.087	0.000	0.000	0.000	0.000
288	A	289	THR	0	0.052	0.007	41.658	0.003	0.003	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.021	0.005	42.562	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	MET	0	-0.048	-0.028	46.351	0.003	0.003	0.000	0.000	0.000	0.000
291	A	292	VAL	0	0.057	0.030	50.146	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.858	-0.918	52.440	-0.036	-0.036	0.000	0.000	0.000	0.000
293	A	294	PRO	0	-0.055	-0.010	52.906	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.055	0.009	55.662	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.008	-0.023	57.872	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.773	-0.868	58.967	-0.034	-0.034	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.012	0.005	53.859	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	299	GLN	0	-0.029	-0.034	54.229	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.895	-0.929	54.601	-0.039	-0.039	0.000	0.000	0.000	0.000
300	A	301	ASN	0	-0.005	-0.009	54.562	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.017	-0.034	46.325	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	303	ASN	0	-0.022	-0.039	50.464	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	304	PHE	0	0.025	0.022	51.875	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.004	0.000	46.873	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.055	-0.030	46.000	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	307	GLN	0	-0.048	-0.025	47.844	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.006	-0.002	49.104	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	309	GLN	0	0.002	0.018	41.035	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.897	-0.951	44.777	-0.081	-0.081	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.864	-0.918	46.267	-0.060	-0.060	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.020	-0.018	42.153	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.030	-0.026	40.130	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	314	LYS	1	0.859	0.924	43.007	0.059	0.059	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.815	-0.883	45.704	-0.063	-0.063	0.000	0.000	0.000	0.000
315	A	316	LEU	0	-0.107	-0.031	38.113	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	ARG	1	0.867	0.901	40.577	0.065	0.065	0.000	0.000	0.000	0.000
317	A	318	HIS	0	-0.019	-0.010	38.284	0.003	0.003	0.000	0.000	0.000	0.000
318	A	319	GLY	0	0.034	0.012	39.872	0.004	0.004	0.000	0.000	0.000	0.000
319	A	320	VAL	0	-0.022	0.001	41.840	0.006	0.006	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.846	0.910	42.093	0.050	0.050	0.000	0.000	0.000	0.000
321	A	322	ILE	0	0.041	0.020	38.141	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	CYS	0	-0.074	-0.030	42.768	0.001	0.001	0.000	0.000	0.000	0.000
323	A	324	ASP	-1	-0.800	-0.888	46.113	-0.052	-0.052	0.000	0.000	0.000	0.000
324	A	325	VAL	0	0.025	0.025	43.184	0.001	0.001	0.000	0.000	0.000	0.000
325	A	326	TYR	0	-0.046	-0.019	45.665	0.002	0.002	0.000	0.000	0.000	0.000
326	A	327	ASN	0	-0.009	-0.024	47.159	0.002	0.002	0.000	0.000	0.000	0.000
327	A	328	ALA	0	0.041	0.041	49.231	0.002	0.002	0.000	0.000	0.000	0.000
328	A	329	VAL	0	0.017	0.007	46.846	0.001	0.001	0.000	0.000	0.000	0.000
329	A	330	MET	0	-0.004	-0.014	50.172	0.001	0.001	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.868	-0.927	52.457	-0.040	-0.040	0.000	0.000	0.000	0.000
331	A	332	VAL	0	-0.007	0.007	53.176	0.002	0.002	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.007	0.003	52.509	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.934	0.967	55.491	0.036	0.036	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.808	0.888	56.904	0.044	0.044	0.000	0.000	0.000	0.000
335	A	336	GLN	0	0.031	0.018	56.925	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	LYS	1	0.889	0.958	57.183	0.039	0.039	0.000	0.000	0.000	0.000
337	A	338	PRO	0	0.043	0.028	58.132	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.821	-0.911	59.529	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.030	-0.023	54.789	0.000	0.000	0.000	0.000	0.000	0.000
340	A	341	LEU	0	-0.035	-0.007	54.714	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.036	-0.034	54.324	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	LYS	1	0.867	0.933	53.643	0.033	0.033	0.000	0.000	0.000	0.000
343	A	344	ILE	0	0.005	0.035	48.876	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	THR	0	0.014	0.004	44.920	0.002	0.002	0.000	0.000	0.000	0.000
345	A	346	LYS	1	0.871	0.930	46.746	0.039	0.039	0.000	0.000	0.000	0.000
346	A	347	ASN	0	-0.055	-0.034	41.782	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	LEU	0	0.074	0.031	43.163	0.000	0.000	0.000	0.000	0.000	0.000
348	A	349	GLY	0	0.052	0.029	38.976	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	350	PHE	0	-0.075	-0.037	33.218	0.008	0.008	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.052	0.044	33.277	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	352	MET	0	-0.044	-0.006	29.003	0.006	0.006	0.000	0.000	0.000	0.000
352	A	353	GLY	0	0.026	-0.006	26.403	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	354	ILE	0	0.023	0.027	20.709	0.000	0.000	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.831	-0.909	23.527	-0.098	-0.098	0.000	0.000	0.000	0.000
355	A	356	PHE	0	0.036	0.004	26.376	0.000	0.000	0.000	0.000	0.000	0.000
356	A	357	ARG	1	0.891	0.949	28.944	0.070	0.070	0.000	0.000	0.000	0.000
357	A	358	GLU	-1	-0.822	-0.891	29.059	-0.098	-0.098	0.000	0.000	0.000	0.000
358	A	359	GLY	0	-0.029	-0.019	32.595	0.004	0.004	0.000	0.000	0.000	0.000
359	A	360	SER	0	0.017	0.006	34.348	0.003	0.003	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.011	0.001	32.520	0.001	0.001	0.000	0.000	0.000	0.000
361	A	362	VAL	0	-0.009	-0.013	36.491	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	363	ILE	0	0.018	0.019	38.918	0.003	0.003	0.000	0.000	0.000	0.000
363	A	364	ASN	0	0.019	-0.003	41.745	0.006	0.006	0.000	0.000	0.000	0.000
364	A	365	SER	0	0.061	0.023	44.848	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.930	0.954	45.297	0.046	0.046	0.000	0.000	0.000	0.000
366	A	367	ASN	0	-0.072	-0.019	39.038	0.001	0.001	0.000	0.000	0.000	0.000
367	A	368	GLN	0	0.073	0.003	42.886	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	369	TYR	0	0.003	0.020	37.257	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	370	LYS	1	0.913	0.953	39.545	0.067	0.067	0.000	0.000	0.000	0.000
370	A	371	LEU	0	0.018	0.035	37.540	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	372	LYS	1	0.926	0.961	33.424	0.102	0.102	0.000	0.000	0.000	0.000
372	A	373	LYS	1	0.940	0.948	32.314	0.138	0.138	0.000	0.000	0.000	0.000
373	A	374	GLY	0	0.005	0.003	30.905	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	375	MET	0	-0.065	-0.004	30.062	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	376	VAL	0	0.038	0.016	29.060	0.002	0.002	0.000	0.000	0.000	0.000
376	A	377	PHE	0	-0.004	-0.014	31.780	0.005	0.005	0.000	0.000	0.000	0.000
377	A	378	SER	0	0.010	0.029	33.753	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	379	ILE	0	-0.021	-0.004	35.255	0.006	0.006	0.000	0.000	0.000	0.000
379	A	380	ASN	0	0.004	-0.026	36.909	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	381	LEU	0	0.024	0.017	40.889	0.002	0.002	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.045	0.010	44.656	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	383	PHE	0	-0.025	-0.003	46.961	0.001	0.001	0.000	0.000	0.000	0.000
383	A	384	SER	0	0.016	-0.025	49.186	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	385	ASP	-1	-0.873	-0.923	51.106	-0.034	-0.034	0.000	0.000	0.000	0.000
385	A	386	LEU	0	0.004	0.024	53.338	0.001	0.001	0.000	0.000	0.000	0.000
386	A	387	THR	0	0.020	0.002	56.034	0.001	0.001	0.000	0.000	0.000	0.000
387	A	388	ASN	0	-0.018	-0.022	57.794	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	389	LYS	1	0.840	0.894	59.736	0.033	0.033	0.000	0.000	0.000	0.000
389	A	390	GLU	-1	-0.824	-0.907	62.043	-0.030	-0.030	0.000	0.000	0.000	0.000
390	A	391	GLY	0	0.016	0.026	61.079	0.001	0.001	0.000	0.000	0.000	0.000
391	A	392	LYS	1	0.834	0.900	61.808	0.026	0.026	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.858	0.897	58.292	0.027	0.027	0.000	0.000	0.000	0.000
393	A	394	PRO	0	0.021	-0.003	58.799	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	395	GLU	-1	-0.813	-0.903	54.763	-0.028	-0.028	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.792	-0.864	55.283	-0.028	-0.028	0.000	0.000	0.000	0.000
396	A	397	LYS	1	0.817	0.925	57.670	0.024	0.024	0.000	0.000	0.000	0.000
397	A	398	THR	0	0.021	0.017	54.065	0.000	0.000	0.000	0.000	0.000	0.000
398	A	399	TYR	0	0.038	0.009	52.607	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	400	ALA	0	-0.018	-0.008	48.843	0.001	0.001	0.000	0.000	0.000	0.000
400	A	401	LEU	0	-0.045	-0.012	48.336	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	402	PHE	0	0.006	-0.010	40.889	0.000	0.000	0.000	0.000	0.000	0.000
402	A	403	ILE	0	-0.003	0.013	42.387	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	404	GLY	0	0.061	0.010	39.190	0.001	0.001	0.000	0.000	0.000	0.000
404	A	405	ASP	-1	-0.788	-0.834	36.687	-0.096	-0.096	0.000	0.000	0.000	0.000
405	A	406	THR	0	0.034	0.021	30.635	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	407	VAL	0	-0.015	-0.008	34.091	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	408	LEU	0	0.002	0.001	31.102	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	409	VAL	0	-0.010	-0.001	34.060	0.006	0.006	0.000	0.000	0.000	0.000
409	A	410	ASP	-1	-0.764	-0.866	35.009	-0.135	-0.135	0.000	0.000	0.000	0.000
410	A	411	GLU	-1	-0.917	-0.963	35.397	-0.124	-0.124	0.000	0.000	0.000	0.000
411	A	412	ASP	-1	-0.913	-0.976	37.676	-0.080	-0.080	0.000	0.000	0.000	0.000
412	A	413	GLY	0	-0.011	0.014	41.200	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	414	PRO	0	-0.027	-0.028	41.850	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	415	ALA	0	-0.020	0.009	38.168	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	416	THR	0	0.003	-0.009	35.201	0.005	0.005	0.000	0.000	0.000	0.000
416	A	417	VAL	0	-0.054	-0.031	36.048	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	418	LEU	0	-0.021	-0.024	29.872	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	419	THR	0	-0.035	-0.024	32.576	-0.007	-0.007	0.000	0.000	0.000	0.000
419	A	420	SER	0	-0.038	-0.023	33.913	0.004	0.004	0.000	0.000	0.000	0.000
420	A	421	VAL	0	0.033	0.027	36.021	0.000	0.000	0.000	0.000	0.000	0.000
421	A	422	LYS	1	0.899	0.953	38.541	0.086	0.086	0.000	0.000	0.000	0.000
422	A	423	LYS	1	0.929	0.938	41.152	0.085	0.085	0.000	0.000	0.000	0.000
423	A	424	LYS	1	1.011	1.025	44.423	0.066	0.066	0.000	0.000	0.000	0.000
424	A	425	VAL	0	0.096	0.050	47.892	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	426	LYS	1	0.968	0.987	49.473	0.058	0.058	0.000	0.000	0.000	0.000
426	A	427	ASN	0	-0.078	-0.049	44.632	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	428	VAL	0	0.049	0.024	44.034	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	429	GLY	0	-0.004	0.018	46.535	0.001	0.001	0.000	0.000	0.000	0.000
429	A	430	ILE	0	-0.009	-0.010	46.588	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	431	PHE	0	-0.048	-0.026	50.758	0.001	0.001	0.000	0.000	0.000	0.000
431	A	432	LEU	0	0.018	0.016	52.927	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)