FMO DATABASE

FMODB ID: 17Q4Z

Calculation Name: 4H0P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H0P

Chain ID: A

ChEMBL ID:

UniProt ID: J9W3A6

Base Structure: X-ray

Registration Date: 2023-09-20

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	431
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7542459.511892
FMO2-HF: Nuclear repulsion	7376576.825675
FMO2-HF: Total energy	-165882.686217
FMO2-MP2: Total energy	-166366.763106

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:5:ALA)

Summations of interaction energy for fragment #1(A:5: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.
-5.308	0.324	0.924	-2.873	-3.681	-0.015

Interaction energy analysis for fragmet #1(A:5:ALA)

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 : 0.003

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	7	TYR	0	-0.034	-0.027	3.013	-1.256	1.966	0.419	-1.611	-2.030	0.000
4	A	8	LEU	0	-0.022	-0.009	6.263	0.047	0.047	0.000	0.000	0.000	0.000
5	A	9	LEU	0	0.019	0.016	10.048	0.124	0.124	0.000	0.000	0.000	0.000
6	A	10	ALA	0	0.001	0.007	12.439	0.017	0.017	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.005	-0.009	15.972	0.035	0.035	0.000	0.000	0.000	0.000
8	A	12	ASN	0	0.004	-0.014	18.950	0.013	0.013	0.000	0.000	0.000	0.000
9	A	13	CYS	0	-0.012	0.010	22.622	0.004	0.004	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.063	0.033	24.756	0.011	0.011	0.000	0.000	0.000	0.000
11	A	15	SER	0	-0.040	-0.031	28.327	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.005	-0.002	30.355	0.001	0.001	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.016	-0.010	26.123	0.004	0.004	0.000	0.000	0.000	0.000
14	A	18	ILE	0	0.005	0.007	20.927	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.880	0.936	21.473	0.175	0.175	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.062	0.011	17.545	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.801	0.898	15.069	0.223	0.223	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.016	0.017	8.249	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	23	PHE	0	0.042	0.009	9.758	0.130	0.130	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.049	0.027	5.882	-0.295	-0.295	0.000	0.000	0.000	0.000
21	A	25	ILE	0	-0.028	0.006	5.613	0.311	0.311	0.000	0.000	0.000	0.000
22	A	26	PRO	0	0.033	0.005	4.942	-0.084	-0.034	-0.001	-0.001	-0.047	0.000
23	A	27	SER	0	-0.032	-0.019	7.925	0.044	0.044	0.000	0.000	0.000	0.000
24	A	28	PHE	0	-0.005	-0.021	9.775	0.012	0.012	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.860	-0.917	10.026	0.303	0.303	0.000	0.000	0.000	0.000
26	A	30	LEU	0	-0.020	-0.002	10.286	-0.108	-0.108	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.038	-0.018	6.198	0.062	0.062	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.011	-0.010	10.794	0.055	0.055	0.000	0.000	0.000	0.000
29	A	33	ASN	0	-0.008	-0.006	13.317	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.023	0.011	13.463	0.006	0.006	0.000	0.000	0.000	0.000
31	A	35	ALA	0	-0.043	-0.028	17.684	0.018	0.018	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.053	0.046	20.927	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.038	-0.042	23.226	0.004	0.004	0.000	0.000	0.000	0.000
34	A	38	ASN	0	-0.003	-0.019	26.967	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.010	0.002	25.886	0.003	0.003	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.010	-0.014	29.980	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.064	-0.018	33.191	0.006	0.006	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.031	-0.034	34.849	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.848	-0.896	36.616	-0.077	-0.077	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.826	-0.903	32.243	-0.077	-0.077	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.751	0.851	29.107	0.089	0.089	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.015	0.003	25.900	0.001	0.001	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.869	0.939	25.666	0.090	0.090	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.009	-0.010	19.372	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.796	0.892	20.284	0.101	0.101	0.000	0.000	0.000	0.000
46	A	50	THR	0	-0.019	0.001	13.583	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.043	-0.051	16.795	0.024	0.024	0.000	0.000	0.000	0.000
48	A	52	TRP	0	-0.008	-0.001	8.972	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.851	-0.916	14.301	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.905	-0.967	14.272	0.269	0.269	0.000	0.000	0.000	0.000
51	A	55	GLY	0	0.003	0.005	14.703	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.765	0.892	10.247	-0.193	-0.193	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.021	0.003	9.989	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.886	0.943	12.434	-0.102	-0.102	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.759	-0.869	15.776	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	60	SER	0	0.000	0.002	16.539	0.000	0.000	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.825	-0.911	19.240	-0.100	-0.100	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.882	-0.920	20.661	-0.199	-0.199	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.856	-0.910	23.310	-0.086	-0.086	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.024	0.026	25.320	0.002	0.002	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.795	-0.900	27.084	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	66	TYR	0	-0.049	-0.032	30.337	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.045	0.022	30.963	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.840	-0.913	31.998	-0.104	-0.104	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.788	0.887	32.815	0.096	0.096	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.041	-0.011	26.991	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	71	ARG	1	0.872	0.917	29.707	0.150	0.150	0.000	0.000	0.000	0.000
68	A	72	TYR	0	0.044	-0.022	25.609	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.005	0.000	25.585	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.026	0.011	24.135	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.025	0.000	23.067	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	76	VAL	0	0.032	0.015	18.049	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.014	0.006	18.360	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	78	ILE	0	0.056	0.038	18.313	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.025	-0.006	16.428	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.009	-0.003	13.238	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.857	-0.894	13.882	-0.452	-0.452	0.000	0.000	0.000	0.000
78	A	82	HIS	1	0.819	0.898	15.287	0.199	0.199	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.022	-0.019	10.577	0.021	0.021	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.048	-0.036	9.704	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	85	ASN	0	-0.025	-0.006	11.793	0.029	0.029	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.011	0.001	14.450	0.066	0.066	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.113	-0.071	10.842	0.040	0.040	0.000	0.000	0.000	0.000
84	A	88	HIS	0	0.028	0.016	6.425	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	89	VAL	0	-0.031	0.007	5.617	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.867	0.909	3.950	1.519	1.624	-0.001	-0.012	-0.091	0.000
87	A	91	LYS	1	0.878	0.915	7.161	0.209	0.209	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.861	-0.929	8.113	-1.162	-1.162	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.798	-0.879	2.773	-6.555	-4.300	0.507	-1.249	-1.513	-0.015
90	A	94	ILE	0	-0.062	-0.021	5.682	-0.184	-0.184	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.843	0.904	7.621	2.142	2.142	0.000	0.000	0.000	0.000
92	A	96	TYR	0	0.004	-0.005	9.477	0.272	0.272	0.000	0.000	0.000	0.000
93	A	97	VAL	0	0.017	0.008	11.954	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	98	CYS	0	-0.034	0.002	14.759	0.068	0.068	0.000	0.000	0.000	0.000
95	A	99	HIS	0	0.033	-0.017	17.415	0.040	0.040	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.828	0.902	20.743	0.185	0.185	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.044	-0.007	23.750	0.005	0.005	0.000	0.000	0.000	0.000
98	A	102	VAL	0	-0.021	-0.005	26.646	0.010	0.010	0.000	0.000	0.000	0.000
99	A	103	HIS	0	0.015	-0.020	29.950	0.003	0.003	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.107	0.049	30.832	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.005	-0.021	31.571	0.001	0.001	0.000	0.000	0.000	0.000
102	A	106	MET	0	-0.042	-0.021	35.100	0.004	0.004	0.000	0.000	0.000	0.000
103	A	107	HIS	1	0.815	0.904	29.654	0.177	0.177	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.813	-0.885	31.447	-0.122	-0.122	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.833	0.899	23.300	0.209	0.209	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.019	0.005	23.933	0.002	0.002	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.029	-0.010	24.234	0.012	0.012	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.871	0.926	18.777	0.334	0.334	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.004	-0.007	20.420	0.032	0.032	0.000	0.000	0.000	0.000
110	A	114	VAL	0	0.050	0.022	18.068	-0.057	-0.057	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.874	0.917	19.573	0.456	0.456	0.000	0.000	0.000	0.000
112	A	116	GLY	0	-0.022	-0.013	21.429	0.000	0.000	0.000	0.000	0.000	0.000
113	A	117	HIS	0	-0.043	-0.014	20.981	0.022	0.022	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.871	-0.943	25.145	-0.223	-0.223	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.944	-0.964	28.325	-0.196	-0.196	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.046	0.014	25.773	0.007	0.007	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.031	-0.020	24.398	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	MET	0	0.030	0.007	27.628	0.013	0.013	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.834	-0.884	29.410	-0.152	-0.152	0.000	0.000	0.000	0.000
120	A	124	MET	0	-0.014	0.000	25.422	0.001	0.001	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.773	-0.873	29.209	-0.203	-0.203	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.924	0.966	31.800	0.163	0.163	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.020	-0.012	30.138	0.010	0.010	0.000	0.000	0.000	0.000
124	A	128	SER	0	-0.035	-0.011	31.371	0.004	0.004	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.933	-0.976	32.897	-0.135	-0.135	0.000	0.000	0.000	0.000
126	A	130	PHE	0	-0.009	-0.006	36.347	0.008	0.008	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.008	0.006	34.836	0.007	0.007	0.000	0.000	0.000	0.000
128	A	132	PRO	0	0.052	0.051	34.333	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.045	-0.047	34.196	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	134	HIS	0	-0.089	-0.051	33.147	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	135	ASN	0	0.003	-0.024	30.184	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	136	HIS	0	-0.018	0.001	29.355	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.915	0.958	27.617	0.141	0.141	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.048	0.029	25.077	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	139	VAL	0	0.044	0.017	24.605	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.047	-0.022	25.768	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.009	0.010	21.830	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	142	VAL	0	0.029	0.024	20.942	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.811	0.880	21.213	0.191	0.191	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.003	-0.010	21.849	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	145	CYS	0	-0.017	-0.002	17.158	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	146	ILE	0	-0.010	-0.004	17.507	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.888	-0.927	19.703	-0.347	-0.347	0.000	0.000	0.000	0.000
144	A	148	ALA	0	-0.027	-0.011	16.934	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.010	-0.003	11.928	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	150	PRO	0	-0.016	0.002	14.928	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	151	HIS	0	-0.054	-0.041	12.555	0.155	0.155	0.000	0.000	0.000	0.000
148	A	152	HIS	0	-0.008	0.032	12.814	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.053	-0.024	13.713	0.154	0.154	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.031	-0.016	15.412	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.042	-0.023	17.978	0.029	0.029	0.000	0.000	0.000	0.000
152	A	156	LEU	0	-0.019	-0.002	19.660	0.008	0.008	0.000	0.000	0.000	0.000
153	A	157	LEU	0	0.015	0.005	19.719	0.015	0.015	0.000	0.000	0.000	0.000
154	A	158	PHE	0	0.059	0.028	23.828	0.006	0.006	0.000	0.000	0.000	0.000
155	A	159	ASP	-1	-0.757	-0.867	27.523	-0.138	-0.138	0.000	0.000	0.000	0.000
156	A	160	THR	0	0.020	0.005	29.241	0.008	0.008	0.000	0.000	0.000	0.000
157	A	161	ILE	0	-0.027	0.003	26.628	0.010	0.010	0.000	0.000	0.000	0.000
158	A	162	PHE	0	0.003	-0.003	30.217	0.009	0.009	0.000	0.000	0.000	0.000
159	A	163	HIS	1	0.783	0.863	31.799	0.109	0.109	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.828	0.895	32.791	0.122	0.122	0.000	0.000	0.000	0.000
161	A	165	THR	0	-0.027	-0.026	35.050	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	ILE	0	-0.076	-0.014	37.627	0.006	0.006	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.055	0.034	40.484	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	168	PRO	0	0.059	0.002	43.789	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	GLU	-1	-0.892	-0.940	45.957	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	170	VAL	0	-0.058	-0.020	44.204	0.002	0.002	0.000	0.000	0.000	0.000
167	A	171	TYR	0	-0.034	-0.010	42.247	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	172	THR	0	-0.043	-0.038	44.481	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	173	TYR	0	-0.027	-0.031	44.383	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.007	-0.004	48.631	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	LEU	0	-0.021	-0.008	48.794	0.002	0.002	0.000	0.000	0.000	0.000
172	A	176	PRO	0	-0.009	0.002	52.499	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	PRO	0	-0.005	-0.018	50.685	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	178	PRO	0	-0.011	0.007	47.259	0.002	0.002	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.912	-0.935	50.365	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	180	THR	0	-0.047	-0.041	46.915	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.915	-0.962	44.050	-0.090	-0.090	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.030	-0.017	42.708	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	183	THR	0	-0.044	-0.018	36.211	0.001	0.001	0.000	0.000	0.000	0.000
180	A	184	MET	0	-0.064	0.002	35.474	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	185	PRO	0	0.026	0.026	40.019	0.004	0.004	0.000	0.000	0.000	0.000
182	A	186	LEU	0	0.047	0.018	42.161	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	187	ARG	1	0.859	0.939	39.577	0.095	0.095	0.000	0.000	0.000	0.000
184	A	188	LYS	1	0.847	0.927	41.068	0.067	0.067	0.000	0.000	0.000	0.000
185	A	189	TYR	0	-0.042	-0.038	36.326	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.036	0.019	37.063	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	PHE	0	0.009	-0.022	32.894	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	192	HIS	0	0.028	0.039	30.713	0.012	0.012	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.010	0.014	30.763	0.005	0.005	0.000	0.000	0.000	0.000
190	A	194	LEU	0	0.010	-0.007	23.902	0.004	0.004	0.000	0.000	0.000	0.000
191	A	195	SER	0	-0.011	-0.036	26.841	0.005	0.005	0.000	0.000	0.000	0.000
192	A	196	TYR	0	-0.023	-0.045	28.522	0.010	0.010	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.007	0.011	27.403	0.009	0.009	0.000	0.000	0.000	0.000
194	A	198	SER	0	0.038	0.021	25.502	0.004	0.004	0.000	0.000	0.000	0.000
195	A	199	ILE	0	-0.023	0.000	26.814	0.010	0.010	0.000	0.000	0.000	0.000
196	A	200	VAL	0	-0.013	-0.005	30.212	0.009	0.009	0.000	0.000	0.000	0.000
197	A	201	GLN	0	-0.008	-0.009	25.829	0.004	0.004	0.000	0.000	0.000	0.000
198	A	202	SER	0	0.009	-0.003	27.085	0.009	0.009	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.001	-0.004	28.494	0.010	0.010	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.027	-0.007	30.447	0.006	0.006	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.784	-0.864	25.267	-0.049	-0.049	0.000	0.000	0.000	0.000
202	A	206	HIS	0	-0.027	-0.007	29.608	0.010	0.010	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.051	-0.033	31.789	0.007	0.007	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.831	0.924	32.120	0.002	0.002	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.830	0.902	33.457	0.034	0.034	0.000	0.000	0.000	0.000
206	A	210	PRO	0	0.026	0.013	31.927	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	211	SER	0	0.048	0.000	29.619	0.001	0.001	0.000	0.000	0.000	0.000
208	A	212	ASP	-1	-0.910	-0.953	32.651	-0.046	-0.046	0.000	0.000	0.000	0.000
209	A	213	GLN	0	-0.017	-0.021	35.058	0.005	0.005	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.037	0.000	33.797	0.004	0.004	0.000	0.000	0.000	0.000
211	A	215	ASN	0	-0.040	-0.014	37.090	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	216	VAL	0	-0.007	0.003	36.320	0.003	0.003	0.000	0.000	0.000	0.000
213	A	217	VAL	0	0.033	0.024	39.834	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	218	VAL	0	0.010	0.007	34.556	0.002	0.002	0.000	0.000	0.000	0.000
215	A	219	ALA	0	0.029	0.019	37.732	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	220	HIS	0	0.038	0.027	30.778	0.001	0.001	0.000	0.000	0.000	0.000
217	A	221	LEU	0	-0.008	-0.006	35.272	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.054	0.008	34.666	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	SER	0	-0.001	-0.008	33.604	0.003	0.003	0.000	0.000	0.000	0.000
220	A	224	GLY	0	-0.018	-0.018	35.153	0.000	0.000	0.000	0.000	0.000	0.000
221	A	225	SER	0	-0.014	0.006	35.537	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	226	SER	0	0.000	-0.004	35.727	0.001	0.001	0.000	0.000	0.000	0.000
223	A	227	SER	0	0.022	-0.001	38.396	0.004	0.004	0.000	0.000	0.000	0.000
224	A	228	CYS	0	-0.087	-0.031	37.085	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	229	CYS	0	-0.016	0.022	39.061	0.004	0.004	0.000	0.000	0.000	0.000
226	A	230	ILE	0	-0.006	-0.009	34.808	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.910	0.947	38.834	0.047	0.047	0.000	0.000	0.000	0.000
228	A	232	ASN	0	0.034	0.017	38.459	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	233	GLY	0	0.039	0.035	34.454	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	234	LYS	1	0.819	0.895	33.090	0.065	0.065	0.000	0.000	0.000	0.000
231	A	235	SER	0	0.033	0.039	35.663	0.004	0.004	0.000	0.000	0.000	0.000
232	A	236	ILE	0	0.058	0.022	37.377	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	237	ASP	-1	-0.746	-0.859	40.529	-0.058	-0.058	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.047	-0.020	37.793	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	239	SER	0	0.067	0.044	40.384	0.000	0.000	0.000	0.000	0.000	0.000
236	A	240	MET	0	-0.084	-0.012	36.074	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	241	GLY	0	0.089	0.037	40.176	0.001	0.001	0.000	0.000	0.000	0.000
238	A	242	LEU	0	0.002	0.016	39.608	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	243	THR	0	0.028	0.008	38.013	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	244	PRO	0	0.005	-0.019	34.919	0.006	0.006	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.028	0.007	37.750	0.001	0.001	0.000	0.000	0.000	0.000
242	A	246	GLU	-1	-0.823	-0.879	41.286	-0.069	-0.069	0.000	0.000	0.000	0.000
243	A	247	GLY	0	0.041	0.007	41.678	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.070	-0.022	40.555	0.003	0.003	0.000	0.000	0.000	0.000
245	A	249	LEU	0	0.012	0.023	42.271	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	250	GLY	0	0.004	-0.015	40.028	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	251	GLY	0	0.010	-0.001	39.047	0.002	0.002	0.000	0.000	0.000	0.000
248	A	252	THR	0	-0.068	-0.036	39.213	0.002	0.002	0.000	0.000	0.000	0.000
249	A	253	ARG	1	0.864	0.955	35.534	0.095	0.095	0.000	0.000	0.000	0.000
250	A	254	SER	0	0.049	-0.006	42.464	0.002	0.002	0.000	0.000	0.000	0.000
251	A	255	GLY	0	0.009	0.028	43.970	0.003	0.003	0.000	0.000	0.000	0.000
252	A	256	THR	0	0.001	-0.009	44.912	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	257	ILE	0	-0.032	-0.005	47.502	0.003	0.003	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.799	-0.881	50.708	-0.051	-0.051	0.000	0.000	0.000	0.000
255	A	259	PRO	0	-0.003	-0.012	51.263	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	260	THR	0	-0.011	-0.028	52.402	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	261	ALA	0	-0.010	-0.001	53.193	0.000	0.000	0.000	0.000	0.000	0.000
258	A	262	ILE	0	-0.015	-0.010	49.387	0.001	0.001	0.000	0.000	0.000	0.000
259	A	263	PHE	0	0.005	-0.008	52.096	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	264	HIS	0	-0.023	-0.006	55.348	0.001	0.001	0.000	0.000	0.000	0.000
261	A	265	HIS	0	-0.076	-0.022	51.533	0.002	0.002	0.000	0.000	0.000	0.000
262	A	266	THR	0	-0.074	-0.044	51.656	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	267	GLU	-1	-0.835	-0.905	54.836	-0.052	-0.052	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.902	-0.954	54.105	-0.059	-0.059	0.000	0.000	0.000	0.000
265	A	269	ALA	0	-0.027	-0.010	51.540	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	270	ALA	0	0.013	-0.007	49.683	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	271	SER	0	0.024	0.016	49.065	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.840	-0.911	45.243	-0.089	-0.089	0.000	0.000	0.000	0.000
269	A	273	ALA	0	-0.035	-0.034	44.103	0.003	0.003	0.000	0.000	0.000	0.000
270	A	274	ASN	0	-0.083	-0.039	44.797	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	VAL	0	0.011	0.012	41.580	0.001	0.001	0.000	0.000	0.000	0.000
272	A	276	GLY	0	-0.037	-0.014	37.955	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	277	ASP	-1	-0.803	-0.894	34.338	-0.146	-0.146	0.000	0.000	0.000	0.000
274	A	278	PHE	0	-0.048	-0.022	35.511	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	279	THR	0	0.028	0.012	38.678	0.003	0.003	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.026	-0.022	40.412	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	281	SER	0	0.018	-0.007	42.497	0.004	0.004	0.000	0.000	0.000	0.000
278	A	282	LYS	1	0.887	0.929	45.162	0.061	0.061	0.000	0.000	0.000	0.000
279	A	283	ALA	0	0.027	0.010	47.146	0.000	0.000	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.832	-0.875	41.913	-0.095	-0.095	0.000	0.000	0.000	0.000
281	A	285	ILE	0	0.030	0.014	40.612	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	286	ILE	0	0.004	0.000	43.389	0.000	0.000	0.000	0.000	0.000	0.000
283	A	287	LEU	0	0.028	0.026	45.151	0.001	0.001	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.032	-0.041	39.473	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.909	0.961	35.508	0.107	0.107	0.000	0.000	0.000	0.000
286	A	290	ASN	0	-0.028	-0.006	41.510	0.002	0.002	0.000	0.000	0.000	0.000
287	A	291	SER	0	0.058	0.030	44.320	0.005	0.005	0.000	0.000	0.000	0.000
288	A	292	GLY	0	0.007	0.008	44.168	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	293	PHE	0	-0.036	-0.021	40.383	0.002	0.002	0.000	0.000	0.000	0.000
290	A	294	LYS	1	0.912	0.947	42.030	0.073	0.073	0.000	0.000	0.000	0.000
291	A	295	ALA	0	-0.034	0.000	44.832	0.002	0.002	0.000	0.000	0.000	0.000
292	A	296	LEU	0	-0.020	-0.011	48.086	0.002	0.002	0.000	0.000	0.000	0.000
293	A	297	ALA	0	0.043	0.011	46.602	0.003	0.003	0.000	0.000	0.000	0.000
294	A	298	GLY	0	0.001	0.022	47.736	0.002	0.002	0.000	0.000	0.000	0.000
295	A	299	THR	0	-0.026	-0.014	43.258	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	300	THR	0	-0.016	-0.018	38.665	0.001	0.001	0.000	0.000	0.000	0.000
297	A	301	ASN	0	0.004	0.005	38.986	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	302	PHE	0	0.085	0.026	40.098	0.004	0.004	0.000	0.000	0.000	0.000
299	A	303	GLY	0	0.052	0.028	40.202	0.003	0.003	0.000	0.000	0.000	0.000
300	A	304	HIS	0	-0.025	0.000	41.208	0.001	0.001	0.000	0.000	0.000	0.000
301	A	305	ILE	0	0.011	0.006	43.686	0.003	0.003	0.000	0.000	0.000	0.000
302	A	306	ILE	0	0.017	-0.006	42.267	0.002	0.002	0.000	0.000	0.000	0.000
303	A	307	GLN	0	-0.042	-0.021	42.671	0.004	0.004	0.000	0.000	0.000	0.000
304	A	308	ASN	0	0.032	0.010	46.896	0.003	0.003	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.008	0.001	48.497	0.001	0.001	0.000	0.000	0.000	0.000
306	A	310	ASP	-1	-0.797	-0.844	50.850	-0.020	-0.020	0.000	0.000	0.000	0.000
307	A	311	PRO	0	0.014	0.002	52.567	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	312	SER	0	-0.067	-0.060	53.988	0.000	0.000	0.000	0.000	0.000	0.000
309	A	313	LYS	1	0.776	0.870	48.883	0.023	0.023	0.000	0.000	0.000	0.000
310	A	314	CYS	0	-0.080	-0.026	50.386	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	315	SER	0	0.009	-0.006	52.413	0.001	0.001	0.000	0.000	0.000	0.000
312	A	316	GLU	-1	-0.877	-0.945	55.088	-0.025	-0.025	0.000	0.000	0.000	0.000
313	A	317	GLU	-1	-0.820	-0.898	55.962	-0.031	-0.031	0.000	0.000	0.000	0.000
314	A	318	ASP	-1	-0.888	-0.942	50.611	-0.041	-0.041	0.000	0.000	0.000	0.000
315	A	319	HIS	0	0.005	-0.007	51.895	0.000	0.000	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.855	-0.916	53.783	-0.029	-0.029	0.000	0.000	0.000	0.000
317	A	321	LYS	1	0.847	0.914	50.623	0.040	0.040	0.000	0.000	0.000	0.000
318	A	322	ALA	0	-0.032	0.008	49.510	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	323	LYS	1	0.814	0.895	50.090	0.027	0.027	0.000	0.000	0.000	0.000
320	A	324	LEU	0	0.008	0.017	52.260	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	325	THR	0	-0.017	-0.032	46.583	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	326	TYR	0	-0.058	-0.062	46.248	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	327	ALA	0	0.020	0.012	48.442	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	328	VAL	0	-0.003	-0.003	48.921	0.000	0.000	0.000	0.000	0.000	0.000
325	A	329	PHE	0	-0.031	-0.025	40.471	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	330	LEU	0	0.011	0.007	46.278	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	331	ASP	-1	-0.822	-0.903	47.960	-0.042	-0.042	0.000	0.000	0.000	0.000
328	A	332	ARG	1	0.890	0.942	46.669	0.047	0.047	0.000	0.000	0.000	0.000
329	A	333	LEU	0	-0.001	-0.007	42.143	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	334	LEU	0	-0.001	-0.005	45.421	0.000	0.000	0.000	0.000	0.000	0.000
331	A	335	ASN	0	-0.026	-0.019	48.304	0.001	0.001	0.000	0.000	0.000	0.000
332	A	336	PHE	0	-0.005	0.008	44.145	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	337	VAL	0	0.024	0.009	43.359	0.000	0.000	0.000	0.000	0.000	0.000
334	A	338	ALA	0	0.005	0.006	45.668	0.001	0.001	0.000	0.000	0.000	0.000
335	A	339	GLN	0	-0.025	-0.023	47.489	0.000	0.000	0.000	0.000	0.000	0.000
336	A	340	TYR	0	-0.062	-0.057	42.117	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	341	LEU	0	0.048	0.019	45.110	0.000	0.000	0.000	0.000	0.000	0.000
338	A	342	PHE	0	-0.019	-0.003	47.005	0.002	0.002	0.000	0.000	0.000	0.000
339	A	343	LYS	1	0.853	0.908	44.974	0.056	0.056	0.000	0.000	0.000	0.000
340	A	344	LEU	0	-0.003	0.010	42.321	0.001	0.001	0.000	0.000	0.000	0.000
341	A	345	LEU	0	0.002	-0.008	46.661	0.002	0.002	0.000	0.000	0.000	0.000
342	A	346	SER	0	-0.100	-0.039	49.849	0.002	0.002	0.000	0.000	0.000	0.000
343	A	347	GLU	-1	-0.873	-0.930	46.882	-0.042	-0.042	0.000	0.000	0.000	0.000
344	A	348	VAL	0	-0.047	-0.021	45.522	0.001	0.001	0.000	0.000	0.000	0.000
345	A	349	PRO	0	0.020	0.017	48.958	0.000	0.000	0.000	0.000	0.000	0.000
346	A	350	ILE	0	0.027	0.001	47.902	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	351	GLU	-1	-0.790	-0.893	46.871	-0.019	-0.019	0.000	0.000	0.000	0.000
348	A	352	SER	0	-0.094	-0.045	45.377	0.002	0.002	0.000	0.000	0.000	0.000
349	A	353	ILE	0	-0.015	0.017	42.987	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	354	ASP	-1	-0.806	-0.904	38.515	-0.030	-0.030	0.000	0.000	0.000	0.000
351	A	355	GLY	0	0.017	0.007	40.602	0.002	0.002	0.000	0.000	0.000	0.000
352	A	356	LEU	0	-0.024	0.006	41.304	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	357	VAL	0	-0.006	-0.013	34.703	0.003	0.003	0.000	0.000	0.000	0.000
354	A	358	PHE	0	0.011	0.006	37.510	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	359	SER	0	0.046	0.011	32.285	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	360	GLY	0	0.107	0.058	31.083	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	361	GLY	0	-0.020	-0.014	31.926	0.006	0.006	0.000	0.000	0.000	0.000
358	A	362	ILE	0	0.008	0.002	32.964	0.005	0.005	0.000	0.000	0.000	0.000
359	A	363	GLY	0	0.018	0.025	35.832	0.005	0.005	0.000	0.000	0.000	0.000
360	A	364	GLU	-1	-0.807	-0.912	30.462	-0.070	-0.070	0.000	0.000	0.000	0.000
361	A	365	LYS	1	0.802	0.895	31.380	0.071	0.071	0.000	0.000	0.000	0.000
362	A	366	GLY	0	0.007	0.015	37.056	0.003	0.003	0.000	0.000	0.000	0.000
363	A	367	ALA	0	0.003	-0.002	40.477	0.000	0.000	0.000	0.000	0.000	0.000
364	A	368	GLU	-1	-0.805	-0.877	41.925	-0.024	-0.024	0.000	0.000	0.000	0.000
365	A	369	LEU	0	0.026	0.019	42.140	0.000	0.000	0.000	0.000	0.000	0.000
366	A	370	ARG	1	0.764	0.875	37.289	0.036	0.036	0.000	0.000	0.000	0.000
367	A	371	ARG	1	0.816	0.870	43.467	0.022	0.022	0.000	0.000	0.000	0.000
368	A	372	ASP	-1	-0.763	-0.867	46.523	-0.029	-0.029	0.000	0.000	0.000	0.000
369	A	373	VAL	0	0.001	-0.002	45.002	0.001	0.001	0.000	0.000	0.000	0.000
370	A	374	LEU	0	0.004	-0.002	43.776	0.001	0.001	0.000	0.000	0.000	0.000
371	A	375	LYS	1	0.833	0.915	47.942	0.021	0.021	0.000	0.000	0.000	0.000
372	A	376	LYS	1	0.787	0.892	50.879	0.030	0.030	0.000	0.000	0.000	0.000
373	A	377	LEU	0	0.000	-0.003	47.235	0.000	0.000	0.000	0.000	0.000	0.000
374	A	378	ALA	0	0.032	0.021	51.314	0.001	0.001	0.000	0.000	0.000	0.000
375	A	379	TRP	0	-0.033	-0.016	53.338	0.002	0.002	0.000	0.000	0.000	0.000
376	A	380	LEU	0	-0.024	-0.006	49.921	0.001	0.001	0.000	0.000	0.000	0.000
377	A	381	GLY	0	-0.002	-0.007	52.407	0.001	0.001	0.000	0.000	0.000	0.000
378	A	382	ALA	0	-0.046	-0.019	48.271	0.001	0.001	0.000	0.000	0.000	0.000
379	A	383	GLU	-1	-0.828	-0.909	48.724	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	384	VAL	0	-0.018	-0.009	45.865	0.001	0.001	0.000	0.000	0.000	0.000
381	A	385	ASP	-1	-0.842	-0.906	44.255	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	386	GLU	-1	-0.744	-0.860	44.908	-0.020	-0.020	0.000	0.000	0.000	0.000
383	A	387	GLU	-1	-0.844	-0.922	45.131	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	388	ALA	0	0.005	0.025	40.871	0.000	0.000	0.000	0.000	0.000	0.000
385	A	389	ASN	0	-0.041	-0.038	40.379	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	390	ASN	0	-0.049	-0.041	40.986	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	391	SER	0	-0.016	0.006	40.548	0.000	0.000	0.000	0.000	0.000	0.000
388	A	392	ASN	0	-0.020	-0.025	35.773	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	393	SER	0	-0.021	-0.012	35.305	0.001	0.001	0.000	0.000	0.000	0.000
390	A	394	GLY	0	0.050	0.020	32.150	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	395	GLY	0	0.008	-0.008	30.238	0.005	0.005	0.000	0.000	0.000	0.000
392	A	396	ALA	0	0.035	0.029	27.096	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	397	VAL	0	-0.030	-0.016	29.201	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	398	LYS	1	0.852	0.948	32.191	0.024	0.024	0.000	0.000	0.000	0.000
395	A	399	CYS	0	-0.026	0.000	35.450	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	400	ILE	0	-0.006	-0.007	39.111	0.001	0.001	0.000	0.000	0.000	0.000
397	A	401	THR	0	-0.022	-0.011	41.740	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	402	LYS	1	0.866	0.902	44.337	0.013	0.013	0.000	0.000	0.000	0.000
399	A	403	GLU	-1	-0.943	-0.975	46.101	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	404	GLY	0	0.003	0.007	47.106	0.000	0.000	0.000	0.000	0.000	0.000
401	A	405	SER	0	-0.076	-0.043	46.720	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	406	LYS	1	0.846	0.920	47.622	0.017	0.017	0.000	0.000	0.000	0.000
403	A	407	LEU	0	-0.015	0.007	44.882	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	408	LYS	1	0.933	0.982	41.562	0.023	0.023	0.000	0.000	0.000	0.000
405	A	409	GLY	0	0.025	0.012	41.871	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	410	TRP	0	-0.032	-0.040	36.433	0.004	0.004	0.000	0.000	0.000	0.000
407	A	411	VAL	0	-0.013	-0.004	33.928	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	412	VAL	0	-0.030	-0.019	30.330	0.004	0.004	0.000	0.000	0.000	0.000
409	A	413	GLU	-1	-0.913	-0.952	27.614	-0.052	-0.052	0.000	0.000	0.000	0.000
410	A	414	THR	0	-0.054	-0.031	27.106	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	415	ASP	-1	-0.792	-0.878	20.223	-0.171	-0.171	0.000	0.000	0.000	0.000
412	A	416	GLU	-1	-0.815	-0.883	22.415	-0.165	-0.165	0.000	0.000	0.000	0.000
413	A	417	GLU	-1	-0.816	-0.909	17.840	-0.216	-0.216	0.000	0.000	0.000	0.000
414	A	418	GLY	0	0.039	0.022	17.566	-0.037	-0.037	0.000	0.000	0.000	0.000
415	A	419	TRP	0	-0.017	-0.018	18.649	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	420	MET	0	-0.052	-0.019	18.874	0.003	0.003	0.000	0.000	0.000	0.000
417	A	421	ALA	0	0.028	0.025	14.656	-0.028	-0.028	0.000	0.000	0.000	0.000
418	A	422	ARG	1	0.822	0.888	16.446	0.084	0.084	0.000	0.000	0.000	0.000
419	A	423	MET	0	-0.018	-0.013	18.751	0.008	0.008	0.000	0.000	0.000	0.000
420	A	424	ALA	0	0.020	0.001	15.858	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	425	LYS	1	0.860	0.943	13.457	0.099	0.099	0.000	0.000	0.000	0.000
422	A	426	GLU	-1	-0.875	-0.926	16.130	-0.166	-0.166	0.000	0.000	0.000	0.000
423	A	427	GLU	-1	-0.820	-0.883	18.811	-0.277	-0.277	0.000	0.000	0.000	0.000
424	A	428	PHE	0	-0.069	-0.052	14.208	-0.019	-0.019	0.000	0.000	0.000	0.000
425	A	429	GLY	0	0.091	0.055	15.184	-0.032	-0.032	0.000	0.000	0.000	0.000
426	A	430	PHE	0	-0.057	-0.036	10.362	0.027	0.027	0.000	0.000	0.000	0.000
427	A	431	LEU	0	-0.034	-0.023	15.200	0.043	0.043	0.000	0.000	0.000	0.000
428	A	432	GLU	-1	-0.888	-0.912	18.617	-0.159	-0.159	0.000	0.000	0.000	0.000
429	A	433	HIS	0	-0.097	-0.061	18.400	0.029	0.029	0.000	0.000	0.000	0.000
430	A	434	HIS	0	-0.025	-0.017	21.751	0.023	0.023	0.000	0.000	0.000	0.000
431	A	435	HIS	0	-0.018	-0.002	24.029	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ALA)