FMO DATABASE

FMODB ID: M991Z

Calculation Name: 5UGQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UGQ

Chain ID: A

ChEMBL ID:

UniProt ID: P9WHR3

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	458
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8322756.075003
FMO2-HF: Nuclear repulsion	8146927.976226
FMO2-HF: Total energy	-175828.098777
FMO2-MP2: Total energy	-176339.073805

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:50:VAL)

Summations of interaction energy for fragment #1(A:50:VAL)

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.
-9.658	-2.297	9.973	-4.734	-12.6	-0.033

Interaction energy analysis for fragmet #1(A:50:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / 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	52	TRP	0	-0.032	-0.022	3.014	-3.730	0.693	0.883	-1.390	-3.916	-0.004
4	A	53	THR	0	-0.001	-0.009	3.837	0.464	0.556	0.005	-0.007	-0.090	0.000
5	A	54	PRO	0	0.026	0.022	7.252	-0.050	-0.050	0.000	0.000	0.000	0.000
6	A	55	CYS	0	-0.048	-0.026	5.942	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	56	ARG	1	0.975	0.992	11.382	0.146	0.146	0.000	0.000	0.000	0.000
8	A	65	PRO	0	0.005	-0.023	15.326	0.009	0.009	0.000	0.000	0.000	0.000
9	A	66	GLY	0	0.050	0.032	15.729	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	67	GLY	0	-0.040	-0.012	14.076	0.022	0.022	0.000	0.000	0.000	0.000
11	A	68	ALA	0	-0.055	-0.024	11.070	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	69	LEU	0	0.009	0.006	6.357	0.013	0.013	0.000	0.000	0.000	0.000
13	A	71	GLY	0	0.082	0.038	2.583	-0.530	-0.379	1.125	-0.600	-0.676	0.001
14	A	72	LYS	1	0.841	0.929	2.500	-0.509	-0.315	0.573	0.222	-0.989	-0.001
15	A	73	LEU	0	0.066	0.027	2.442	-3.419	-1.476	4.293	-2.054	-4.182	-0.027
16	A	74	ALA	0	-0.033	0.000	3.695	-0.213	-0.134	0.011	-0.013	-0.077	0.000
17	A	75	VAL	0	0.001	0.008	7.022	0.000	0.000	0.000	0.000	0.000	0.000
18	A	76	PRO	0	0.020	0.032	9.532	0.016	0.016	0.000	0.000	0.000	0.000
19	A	77	VAL	0	-0.022	-0.017	13.195	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	78	ASP	-1	-0.836	-0.931	15.646	0.090	0.090	0.000	0.000	0.000	0.000
21	A	79	TYR	0	-0.035	-0.069	11.824	0.040	0.040	0.000	0.000	0.000	0.000
22	A	80	ASP	-1	-0.900	-0.937	17.349	0.112	0.112	0.000	0.000	0.000	0.000
23	A	81	ARG	1	0.826	0.907	19.523	-0.132	-0.132	0.000	0.000	0.000	0.000
24	A	82	PRO	0	-0.010	0.000	16.251	0.015	0.015	0.000	0.000	0.000	0.000
25	A	83	ASP	-1	-0.951	-0.967	15.333	0.482	0.482	0.000	0.000	0.000	0.000
26	A	84	GLY	0	0.010	0.000	16.755	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	85	ASP	-1	-0.964	-0.972	16.784	0.247	0.247	0.000	0.000	0.000	0.000
28	A	86	VAL	0	-0.005	-0.004	10.551	0.010	0.010	0.000	0.000	0.000	0.000
29	A	87	ALA	0	-0.016	-0.004	11.592	-0.038	-0.038	0.000	0.000	0.000	0.000
30	A	88	ALA	0	-0.021	-0.021	8.048	0.082	0.082	0.000	0.000	0.000	0.000
31	A	89	LEU	0	0.016	-0.001	6.656	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	90	ALA	0	-0.059	-0.027	6.230	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	91	LEU	0	0.019	0.006	2.681	-0.920	-0.232	0.720	-0.257	-1.151	0.000
34	A	92	ILE	0	0.013	0.005	5.749	0.022	0.022	0.000	0.000	0.000	0.000
35	A	93	ARG	1	0.941	0.972	5.704	1.637	1.637	0.000	0.000	0.000	0.000
36	A	94	PHE	0	-0.036	-0.037	8.210	0.037	0.037	0.000	0.000	0.000	0.000
37	A	95	PRO	0	-0.047	-0.023	10.252	0.019	0.019	0.000	0.000	0.000	0.000
38	A	96	ALA	0	0.056	0.029	12.401	0.069	0.069	0.000	0.000	0.000	0.000
39	A	97	THR	0	-0.064	-0.033	15.627	0.004	0.004	0.000	0.000	0.000	0.000
40	A	98	GLY	0	-0.026	-0.011	18.843	0.029	0.029	0.000	0.000	0.000	0.000
41	A	99	ASP	-1	-0.971	-0.973	18.602	-0.296	-0.296	0.000	0.000	0.000	0.000
42	A	100	LYS	1	0.897	0.948	9.491	0.967	0.967	0.000	0.000	0.000	0.000
43	A	101	ILE	0	-0.065	-0.028	16.471	0.016	0.016	0.000	0.000	0.000	0.000
44	A	102	GLY	0	0.037	0.009	13.058	0.007	0.007	0.000	0.000	0.000	0.000
45	A	103	SER	0	-0.076	-0.058	9.526	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	104	LEU	0	-0.035	-0.007	11.643	0.062	0.062	0.000	0.000	0.000	0.000
47	A	105	VAL	0	0.018	0.007	9.343	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	106	ILE	0	-0.004	-0.002	11.915	0.071	0.071	0.000	0.000	0.000	0.000
49	A	107	ASN	0	-0.021	-0.033	13.229	0.001	0.001	0.000	0.000	0.000	0.000
50	A	108	PRO	0	0.031	0.023	15.763	0.011	0.011	0.000	0.000	0.000	0.000
51	A	109	GLY	0	0.061	0.024	18.402	0.017	0.017	0.000	0.000	0.000	0.000
52	A	110	GLY	0	0.011	0.013	19.908	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	111	PRO	0	-0.037	-0.023	20.480	0.006	0.006	0.000	0.000	0.000	0.000
54	A	112	GLY	0	-0.023	-0.019	19.345	0.009	0.009	0.000	0.000	0.000	0.000
55	A	113	GLU	-1	-0.930	-0.968	19.074	-0.113	-0.113	0.000	0.000	0.000	0.000
56	A	114	SER	0	-0.049	-0.018	13.843	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	115	GLY	0	0.097	0.022	13.194	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	116	ILE	0	-0.090	-0.041	8.931	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	117	GLU	-1	-0.930	-0.980	12.128	-0.161	-0.161	0.000	0.000	0.000	0.000
60	A	118	ALA	0	0.017	0.011	15.791	0.003	0.003	0.000	0.000	0.000	0.000
61	A	119	ALA	0	0.003	-0.003	12.658	0.004	0.004	0.000	0.000	0.000	0.000
62	A	120	LEU	0	-0.015	-0.014	14.190	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	121	GLY	0	-0.009	0.006	16.168	0.015	0.015	0.000	0.000	0.000	0.000
64	A	122	VAL	0	0.045	0.012	17.203	0.006	0.006	0.000	0.000	0.000	0.000
65	A	123	PHE	0	-0.044	-0.021	15.652	0.001	0.001	0.000	0.000	0.000	0.000
66	A	124	GLN	0	-0.085	-0.039	18.091	0.016	0.016	0.000	0.000	0.000	0.000
67	A	125	THR	0	-0.071	-0.071	21.437	0.010	0.010	0.000	0.000	0.000	0.000
68	A	126	LEU	0	-0.004	0.012	17.120	0.006	0.006	0.000	0.000	0.000	0.000
69	A	127	PRO	0	0.015	0.018	21.358	0.007	0.007	0.000	0.000	0.000	0.000
70	A	128	LYS	1	0.937	0.961	22.284	0.153	0.153	0.000	0.000	0.000	0.000
71	A	129	ARG	1	0.840	0.896	22.691	0.148	0.148	0.000	0.000	0.000	0.000
72	A	130	VAL	0	0.011	0.016	18.553	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	131	HIS	0	0.059	0.017	15.982	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	132	GLU	-1	-0.892	-0.945	18.111	-0.238	-0.238	0.000	0.000	0.000	0.000
75	A	133	ARG	1	0.825	0.895	18.869	0.244	0.244	0.000	0.000	0.000	0.000
76	A	134	PHE	0	-0.007	-0.004	14.986	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	135	ASP	-1	-0.760	-0.841	9.876	-0.946	-0.946	0.000	0.000	0.000	0.000
78	A	136	LEU	0	0.004	0.014	12.463	0.014	0.014	0.000	0.000	0.000	0.000
79	A	137	VAL	0	-0.003	-0.011	7.161	-0.086	-0.086	0.000	0.000	0.000	0.000
80	A	138	GLY	0	0.018	0.030	9.483	0.103	0.103	0.000	0.000	0.000	0.000
81	A	139	PHE	0	-0.001	-0.016	8.068	-0.121	-0.121	0.000	0.000	0.000	0.000
82	A	140	ASP	-1	-0.733	-0.872	9.559	-0.167	-0.167	0.000	0.000	0.000	0.000
83	A	141	PRO	0	0.025	0.010	10.917	0.018	0.018	0.000	0.000	0.000	0.000
84	A	142	ARG	1	0.813	0.856	12.802	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	143	GLY	0	0.023	0.014	13.573	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	144	VAL	0	-0.027	0.006	14.937	0.003	0.003	0.000	0.000	0.000	0.000
87	A	145	ALA	0	0.043	0.025	14.375	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	146	SER	0	-0.027	-0.006	11.559	0.039	0.039	0.000	0.000	0.000	0.000
89	A	147	SER	0	-0.061	-0.038	10.981	0.028	0.028	0.000	0.000	0.000	0.000
90	A	148	ARG	1	0.737	0.906	11.614	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	149	PRO	0	0.088	0.027	12.642	0.035	0.035	0.000	0.000	0.000	0.000
92	A	150	ALA	0	0.010	-0.006	16.125	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	151	ILE	0	0.033	-0.010	17.727	0.012	0.012	0.000	0.000	0.000	0.000
94	A	152	TRP	0	-0.016	-0.012	20.177	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	153	CYS	0	-0.096	-0.028	23.985	0.010	0.010	0.000	0.000	0.000	0.000
96	A	154	ASN	0	0.032	0.013	27.596	0.008	0.008	0.000	0.000	0.000	0.000
97	A	155	SER	0	-0.103	-0.039	28.165	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	156	ASP	-1	-0.707	-0.878	28.347	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	157	ALA	0	-0.034	-0.023	30.736	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	158	ASP	-1	-0.855	-0.942	32.270	0.004	0.004	0.000	0.000	0.000	0.000
101	A	159	ASN	0	0.000	0.015	28.589	0.001	0.001	0.000	0.000	0.000	0.000
102	A	160	ASP	-1	-0.749	-0.857	33.017	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	161	ARG	1	0.881	0.941	35.594	0.001	0.001	0.000	0.000	0.000	0.000
104	A	162	LEU	0	0.013	0.010	34.319	0.000	0.000	0.000	0.000	0.000	0.000
105	A	163	ARG	1	0.793	0.883	32.578	0.035	0.035	0.000	0.000	0.000	0.000
106	A	164	ALA	0	-0.007	0.021	37.520	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	165	GLU	-1	-0.769	-0.842	40.825	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	166	PRO	0	0.008	-0.005	41.712	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	167	GLN	0	-0.078	-0.042	37.531	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	168	VAL	0	0.055	0.037	42.873	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	169	ASP	-1	-0.856	-0.900	45.732	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	170	TYR	0	0.019	0.009	42.085	0.001	0.001	0.000	0.000	0.000	0.000
113	A	171	SER	0	-0.019	-0.013	48.127	0.001	0.001	0.000	0.000	0.000	0.000
114	A	172	ARG	1	0.996	0.985	49.477	0.003	0.003	0.000	0.000	0.000	0.000
115	A	173	GLU	-1	-0.982	-0.980	49.335	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	174	GLY	0	0.046	0.027	47.739	0.001	0.001	0.000	0.000	0.000	0.000
117	A	175	VAL	0	-0.001	0.003	44.559	0.000	0.000	0.000	0.000	0.000	0.000
118	A	176	ALA	0	-0.011	-0.008	44.354	0.001	0.001	0.000	0.000	0.000	0.000
119	A	177	HIS	0	-0.117	-0.072	43.046	0.003	0.003	0.000	0.000	0.000	0.000
120	A	178	ILE	0	0.087	0.043	39.754	0.001	0.001	0.000	0.000	0.000	0.000
121	A	179	GLU	-1	-0.771	-0.869	39.925	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	180	ASN	0	-0.086	-0.044	40.073	0.004	0.004	0.000	0.000	0.000	0.000
123	A	181	GLH	0	-0.055	-0.067	38.077	0.002	0.002	0.000	0.000	0.000	0.000
124	A	182	THR	0	-0.025	-0.008	35.104	0.000	0.000	0.000	0.000	0.000	0.000
125	A	183	LYS	1	0.950	0.983	35.085	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	184	GLN	0	-0.025	-0.014	35.727	0.002	0.002	0.000	0.000	0.000	0.000
127	A	185	PHE	0	-0.025	-0.002	28.385	0.003	0.003	0.000	0.000	0.000	0.000
128	A	186	VAL	0	0.025	-0.005	31.072	0.003	0.003	0.000	0.000	0.000	0.000
129	A	187	GLY	0	-0.022	-0.011	31.074	0.005	0.005	0.000	0.000	0.000	0.000
130	A	188	ARG	1	0.893	0.940	30.600	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	190	VAL	0	-0.022	-0.022	26.744	0.007	0.007	0.000	0.000	0.000	0.000
132	A	191	ASP	-1	-0.952	-0.966	27.913	0.048	0.048	0.000	0.000	0.000	0.000
133	A	192	LYS	1	0.848	0.935	25.522	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	193	MET	0	-0.063	0.007	21.866	0.007	0.007	0.000	0.000	0.000	0.000
135	A	194	GLY	0	0.023	0.023	23.081	0.012	0.012	0.000	0.000	0.000	0.000
136	A	195	LYS	1	0.946	0.944	24.443	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	196	ASN	0	0.018	0.010	20.320	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	197	PHE	0	0.053	0.021	15.574	0.000	0.000	0.000	0.000	0.000	0.000
139	A	198	LEU	0	0.002	-0.011	20.275	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	199	ALA	0	-0.016	-0.004	22.852	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	200	HIS	0	0.006	0.018	18.591	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	201	VAL	0	-0.007	-0.002	17.914	0.003	0.003	0.000	0.000	0.000	0.000
143	A	202	GLY	0	0.046	0.030	18.836	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	203	THR	0	0.011	-0.036	18.478	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	204	VAL	0	-0.012	0.011	18.029	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	205	ASN	0	0.000	-0.007	16.227	0.003	0.003	0.000	0.000	0.000	0.000
147	A	206	VAL	0	-0.022	0.003	13.521	0.001	0.001	0.000	0.000	0.000	0.000
148	A	207	ALA	0	0.019	0.003	13.296	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	208	LYS	1	0.894	0.937	13.951	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	209	ASP	-1	-0.733	-0.827	9.906	0.041	0.041	0.000	0.000	0.000	0.000
151	A	210	LEU	0	-0.053	-0.009	9.040	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	211	ASP	-1	-0.809	-0.879	9.882	-0.220	-0.220	0.000	0.000	0.000	0.000
153	A	212	ALA	0	0.026	0.006	7.451	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	213	ILE	0	-0.013	-0.014	5.113	-0.124	-0.124	0.000	0.000	0.000	0.000
155	A	214	ARG	1	0.795	0.895	5.778	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	215	ALA	0	-0.037	-0.020	7.523	-0.121	-0.121	0.000	0.000	0.000	0.000
157	A	216	ALA	0	-0.030	-0.014	2.034	0.057	-0.589	2.357	-0.517	-1.194	-0.001
158	A	217	LEU	0	-0.067	-0.032	3.837	-1.607	-1.170	0.006	-0.118	-0.325	-0.001
159	A	218	GLY	0	-0.057	-0.018	5.858	0.093	0.093	0.000	0.000	0.000	0.000
160	A	219	ASP	-1	-0.810	-0.870	8.568	-0.540	-0.540	0.000	0.000	0.000	0.000
161	A	220	ASP	-1	-0.913	-0.955	11.181	-0.206	-0.206	0.000	0.000	0.000	0.000
162	A	221	LYS	1	0.844	0.918	13.920	0.213	0.213	0.000	0.000	0.000	0.000
163	A	222	LEU	0	0.016	0.012	11.335	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	223	THR	0	0.008	0.015	13.670	0.070	0.070	0.000	0.000	0.000	0.000
165	A	224	TYR	0	-0.032	-0.048	13.803	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	225	LEU	0	-0.002	0.007	15.825	0.029	0.029	0.000	0.000	0.000	0.000
167	A	226	GLY	0	-0.002	-0.007	17.064	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	227	TYR	0	-0.017	-0.033	19.100	0.006	0.006	0.000	0.000	0.000	0.000
169	A	228	SER	0	0.040	-0.014	21.480	0.004	0.004	0.000	0.000	0.000	0.000
170	A	229	TYR	0	-0.045	0.004	18.246	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	230	GLY	0	0.083	0.044	18.772	0.003	0.003	0.000	0.000	0.000	0.000
172	A	231	THR	0	-0.042	-0.014	19.358	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	232	ARG	1	0.942	0.975	21.878	0.061	0.061	0.000	0.000	0.000	0.000
174	A	233	ILE	0	-0.004	-0.004	15.233	0.006	0.006	0.000	0.000	0.000	0.000
175	A	234	GLY	0	0.026	0.012	18.258	0.000	0.000	0.000	0.000	0.000	0.000
176	A	235	SER	0	-0.003	-0.007	19.178	0.005	0.005	0.000	0.000	0.000	0.000
177	A	236	ALA	0	0.038	0.023	19.542	0.008	0.008	0.000	0.000	0.000	0.000
178	A	237	TYR	0	-0.038	-0.045	13.247	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	238	ALA	0	-0.049	-0.032	18.048	0.003	0.003	0.000	0.000	0.000	0.000
180	A	239	GLU	-1	-0.787	-0.893	20.816	-0.039	-0.039	0.000	0.000	0.000	0.000
181	A	240	GLU	-1	-0.901	-0.917	18.481	0.008	0.008	0.000	0.000	0.000	0.000
182	A	241	PHE	0	-0.030	-0.023	15.571	0.011	0.011	0.000	0.000	0.000	0.000
183	A	242	PRO	0	0.078	0.045	18.588	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	243	GLN	0	-0.021	-0.012	18.966	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	244	ARG	1	0.849	0.895	14.179	0.139	0.139	0.000	0.000	0.000	0.000
186	A	245	VAL	0	0.057	0.044	16.063	-0.043	-0.043	0.000	0.000	0.000	0.000
187	A	246	ARG	1	0.804	0.915	17.145	0.282	0.282	0.000	0.000	0.000	0.000
188	A	247	ALA	0	-0.015	-0.011	18.189	0.018	0.018	0.000	0.000	0.000	0.000
189	A	248	MET	0	-0.006	-0.005	18.023	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	249	ILE	0	-0.030	0.000	20.051	0.018	0.018	0.000	0.000	0.000	0.000
191	A	250	LEU	0	-0.014	-0.011	20.781	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	251	ASP	-1	-0.676	-0.842	23.084	-0.121	-0.121	0.000	0.000	0.000	0.000
193	A	252	GLY	0	0.066	0.040	24.674	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	253	ALA	0	-0.036	-0.013	25.916	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	254	VAL	0	0.022	0.002	25.485	0.008	0.008	0.000	0.000	0.000	0.000
196	A	255	ASP	-1	-0.808	-0.901	27.232	-0.052	-0.052	0.000	0.000	0.000	0.000
197	A	256	PRO	0	-0.043	-0.028	26.268	0.005	0.005	0.000	0.000	0.000	0.000
198	A	257	ASN	0	-0.025	-0.016	28.713	0.009	0.009	0.000	0.000	0.000	0.000
199	A	258	ALA	0	-0.057	-0.017	32.016	0.003	0.003	0.000	0.000	0.000	0.000
200	A	259	ASP	-1	-0.830	-0.931	33.641	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	260	PRO	0	-0.026	-0.014	33.370	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	261	ILE	0	0.092	0.060	34.749	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	262	GLU	-1	-0.847	-0.915	38.128	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	263	ALA	0	-0.103	-0.052	33.507	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	264	GLU	-1	-0.887	-0.931	34.537	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	265	LEU	0	-0.004	0.003	36.276	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	266	ARG	1	0.856	0.932	35.363	0.039	0.039	0.000	0.000	0.000	0.000
208	A	267	GLN	0	-0.039	-0.015	31.053	0.001	0.001	0.000	0.000	0.000	0.000
209	A	268	ALA	0	0.024	0.014	36.024	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	269	LYS	1	0.880	0.925	39.063	0.039	0.039	0.000	0.000	0.000	0.000
211	A	270	GLY	0	0.000	0.007	37.167	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	271	PHE	0	0.019	-0.001	32.786	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	272	GLN	0	0.021	0.024	38.452	0.001	0.001	0.000	0.000	0.000	0.000
214	A	273	ASP	-1	-0.886	-0.943	41.001	-0.042	-0.042	0.000	0.000	0.000	0.000
215	A	274	ALA	0	0.015	0.011	37.910	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	275	PHE	0	-0.028	-0.012	39.994	0.000	0.000	0.000	0.000	0.000	0.000
217	A	276	ASN	0	-0.003	-0.015	42.401	0.002	0.002	0.000	0.000	0.000	0.000
218	A	277	ASN	0	-0.034	-0.027	40.952	0.003	0.003	0.000	0.000	0.000	0.000
219	A	278	TYR	0	0.030	-0.007	40.809	0.001	0.001	0.000	0.000	0.000	0.000
220	A	279	ALA	0	0.021	0.007	42.706	0.001	0.001	0.000	0.000	0.000	0.000
221	A	280	ALA	0	-0.043	-0.023	46.238	0.002	0.002	0.000	0.000	0.000	0.000
222	A	281	ASP	-1	-0.971	-0.990	43.950	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	282	CYS	0	-0.010	0.036	45.452	0.001	0.001	0.000	0.000	0.000	0.000
224	A	283	ALA	0	0.009	0.013	47.055	0.001	0.001	0.000	0.000	0.000	0.000
225	A	284	LYS	1	0.840	0.925	48.677	0.043	0.043	0.000	0.000	0.000	0.000
226	A	285	ASN	0	-0.015	0.004	45.854	0.000	0.000	0.000	0.000	0.000	0.000
227	A	286	ALA	0	-0.031	-0.031	50.102	0.002	0.002	0.000	0.000	0.000	0.000
228	A	287	GLY	0	-0.018	-0.011	50.658	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	289	PRO	0	0.037	0.019	47.010	0.002	0.002	0.000	0.000	0.000	0.000
230	A	290	LEU	0	0.007	-0.016	45.902	0.001	0.001	0.000	0.000	0.000	0.000
231	A	291	GLY	0	-0.012	-0.003	50.149	0.001	0.001	0.000	0.000	0.000	0.000
232	A	292	ALA	0	0.000	-0.018	52.333	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	293	ASP	-1	-0.875	-0.946	54.624	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	294	PRO	0	0.048	0.021	50.376	0.000	0.000	0.000	0.000	0.000	0.000
235	A	295	ALA	0	-0.049	-0.016	51.162	0.000	0.000	0.000	0.000	0.000	0.000
236	A	296	LYS	1	0.898	0.942	53.692	0.025	0.025	0.000	0.000	0.000	0.000
237	A	297	ALA	0	0.051	0.044	48.589	0.001	0.001	0.000	0.000	0.000	0.000
238	A	298	VAL	0	0.030	0.012	47.579	0.000	0.000	0.000	0.000	0.000	0.000
239	A	299	GLU	-1	-0.935	-0.969	49.566	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	300	VAL	0	-0.002	0.010	51.295	0.001	0.001	0.000	0.000	0.000	0.000
241	A	301	TYR	0	0.010	-0.007	42.081	0.001	0.001	0.000	0.000	0.000	0.000
242	A	302	HIS	1	0.781	0.855	47.245	0.026	0.026	0.000	0.000	0.000	0.000
243	A	303	SER	0	-0.093	-0.057	50.103	0.001	0.001	0.000	0.000	0.000	0.000
244	A	304	LEU	0	-0.006	-0.001	48.371	0.001	0.001	0.000	0.000	0.000	0.000
245	A	305	VAL	0	0.016	0.006	44.698	0.000	0.000	0.000	0.000	0.000	0.000
246	A	306	ASP	-1	-0.797	-0.889	47.680	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	307	PRO	0	-0.056	-0.015	50.136	0.001	0.001	0.000	0.000	0.000	0.000
248	A	308	LEU	0	0.013	0.007	44.806	0.001	0.001	0.000	0.000	0.000	0.000
249	A	309	VAL	0	-0.052	-0.011	47.402	0.001	0.001	0.000	0.000	0.000	0.000
250	A	310	ASP	-1	-0.901	-0.961	49.760	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	311	PRO	0	-0.039	-0.018	53.048	0.000	0.000	0.000	0.000	0.000	0.000
252	A	312	ASP	-1	-0.931	-0.952	55.580	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	313	ASN	0	-0.050	-0.043	52.971	0.001	0.001	0.000	0.000	0.000	0.000
254	A	314	PRO	0	0.079	0.044	50.414	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	315	ARG	1	0.885	0.945	45.603	0.006	0.006	0.000	0.000	0.000	0.000
256	A	316	ILE	0	-0.053	-0.017	48.158	0.000	0.000	0.000	0.000	0.000	0.000
257	A	317	SER	0	0.008	0.007	44.894	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	318	ARG	1	0.817	0.893	47.697	0.017	0.017	0.000	0.000	0.000	0.000
259	A	319	PRO	0	0.006	0.013	44.811	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	320	ALA	0	0.039	0.039	45.535	0.001	0.001	0.000	0.000	0.000	0.000
261	A	321	ARG	1	0.947	0.970	45.629	0.024	0.024	0.000	0.000	0.000	0.000
262	A	322	THR	0	-0.035	-0.009	41.759	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	323	LYS	1	0.858	0.911	40.100	0.034	0.034	0.000	0.000	0.000	0.000
264	A	324	ASP	-1	-0.847	-0.906	37.262	-0.029	-0.029	0.000	0.000	0.000	0.000
265	A	325	PRO	0	-0.006	-0.019	39.236	0.001	0.001	0.000	0.000	0.000	0.000
266	A	326	ARG	1	0.742	0.854	34.934	0.035	0.035	0.000	0.000	0.000	0.000
267	A	327	GLY	0	0.019	0.025	41.089	0.002	0.002	0.000	0.000	0.000	0.000
268	A	328	LEU	0	-0.036	-0.018	40.134	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	329	SER	0	0.054	0.017	40.338	0.001	0.001	0.000	0.000	0.000	0.000
270	A	330	TYR	0	0.059	0.012	42.331	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	331	SER	0	-0.004	0.003	39.244	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	332	ASP	-1	-0.778	-0.898	36.541	-0.035	-0.035	0.000	0.000	0.000	0.000
273	A	333	ALA	0	-0.003	0.000	38.175	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	334	ILE	0	0.004	0.014	39.062	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	335	VAL	0	0.002	0.006	33.614	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	336	GLY	0	0.011	-0.001	35.083	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	337	THR	0	0.013	-0.002	36.269	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	338	ILE	0	-0.002	0.002	33.559	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	339	MET	0	-0.041	-0.007	28.816	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	340	ALA	0	0.005	-0.003	32.753	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	341	LEU	0	-0.034	-0.012	35.218	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	342	TYR	0	-0.015	-0.012	28.634	0.000	0.000	0.000	0.000	0.000	0.000
283	A	343	SER	0	0.007	-0.010	31.077	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	344	PRO	0	0.095	0.046	33.177	0.002	0.002	0.000	0.000	0.000	0.000
285	A	345	ASN	0	-0.041	-0.018	30.772	0.005	0.005	0.000	0.000	0.000	0.000
286	A	346	LEU	0	-0.053	-0.015	31.079	0.001	0.001	0.000	0.000	0.000	0.000
287	A	347	TRP	0	0.027	0.026	35.272	0.005	0.005	0.000	0.000	0.000	0.000
288	A	348	GLN	0	-0.055	-0.020	38.781	0.003	0.003	0.000	0.000	0.000	0.000
289	A	349	HIS	0	0.078	0.029	35.098	0.003	0.003	0.000	0.000	0.000	0.000
290	A	350	LEU	0	0.005	0.020	38.727	0.003	0.003	0.000	0.000	0.000	0.000
291	A	351	THR	0	0.014	0.006	40.248	0.004	0.004	0.000	0.000	0.000	0.000
292	A	352	ASP	-1	-0.858	-0.911	41.248	-0.047	-0.047	0.000	0.000	0.000	0.000
293	A	353	GLY	0	-0.005	-0.018	41.588	0.003	0.003	0.000	0.000	0.000	0.000
294	A	354	LEU	0	-0.022	-0.019	42.452	0.003	0.003	0.000	0.000	0.000	0.000
295	A	355	SER	0	-0.008	-0.024	45.495	0.003	0.003	0.000	0.000	0.000	0.000
296	A	356	GLU	-1	-0.806	-0.829	42.834	-0.039	-0.039	0.000	0.000	0.000	0.000
297	A	357	LEU	0	0.018	0.014	45.018	0.002	0.002	0.000	0.000	0.000	0.000
298	A	358	VAL	0	-0.052	0.000	47.978	0.002	0.002	0.000	0.000	0.000	0.000
299	A	359	ASP	-1	-0.969	-0.966	50.292	-0.027	-0.027	0.000	0.000	0.000	0.000
300	A	360	ASN	0	-0.063	-0.047	49.939	0.001	0.001	0.000	0.000	0.000	0.000
301	A	361	ARG	1	0.739	0.854	45.243	0.031	0.031	0.000	0.000	0.000	0.000
302	A	362	GLY	0	0.117	0.032	43.572	0.000	0.000	0.000	0.000	0.000	0.000
303	A	363	ASP	-1	-0.773	-0.882	40.707	-0.035	-0.035	0.000	0.000	0.000	0.000
304	A	364	THR	0	-0.062	-0.101	38.077	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	365	LEU	0	0.010	0.005	37.486	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	366	LEU	0	-0.021	0.008	36.850	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	367	ALA	0	-0.001	0.002	34.426	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	368	LEU	0	-0.033	-0.007	32.959	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	369	ALA	0	0.040	0.012	32.493	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	370	ASP	-1	-0.775	-0.875	31.251	-0.043	-0.043	0.000	0.000	0.000	0.000
311	A	371	MET	0	-0.068	-0.028	28.054	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	372	TYR	0	0.023	-0.004	27.653	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	373	MET	0	-0.075	-0.042	27.886	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	374	ARG	1	0.892	0.956	22.042	0.101	0.101	0.000	0.000	0.000	0.000
315	A	375	ARG	1	0.822	0.912	26.024	0.035	0.035	0.000	0.000	0.000	0.000
316	A	376	ASP	-1	-0.751	-0.866	25.903	-0.051	-0.051	0.000	0.000	0.000	0.000
317	A	377	SER	0	0.035	-0.008	27.979	0.004	0.004	0.000	0.000	0.000	0.000
318	A	378	HIS	0	-0.170	-0.096	28.712	0.002	0.002	0.000	0.000	0.000	0.000
319	A	379	GLY	0	-0.030	-0.024	30.958	0.005	0.005	0.000	0.000	0.000	0.000
320	A	380	ARG	1	0.845	0.941	25.675	0.044	0.044	0.000	0.000	0.000	0.000
321	A	381	TYR	0	0.002	0.000	26.309	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	382	ASN	0	0.033	0.058	20.696	0.011	0.011	0.000	0.000	0.000	0.000
323	A	383	ASN	0	-0.009	-0.025	18.776	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	384	SER	0	0.010	-0.010	21.319	0.006	0.006	0.000	0.000	0.000	0.000
325	A	385	GLY	0	0.005	0.001	22.246	0.002	0.002	0.000	0.000	0.000	0.000
326	A	386	ASP	-1	-0.714	-0.876	24.250	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	387	ALA	0	-0.025	-0.024	20.228	0.005	0.005	0.000	0.000	0.000	0.000
328	A	388	ARG	1	0.976	1.000	22.170	0.058	0.058	0.000	0.000	0.000	0.000
329	A	389	VAL	0	0.007	0.004	23.969	0.002	0.002	0.000	0.000	0.000	0.000
330	A	390	ALA	0	0.019	0.000	23.045	0.003	0.003	0.000	0.000	0.000	0.000
331	A	391	ILE	0	-0.027	-0.017	19.165	0.004	0.004	0.000	0.000	0.000	0.000
332	A	392	ASN	0	0.031	-0.007	22.756	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	393	CYS	0	-0.103	-0.040	25.881	0.004	0.004	0.000	0.000	0.000	0.000
334	A	394	VAL	0	-0.021	0.015	22.687	0.004	0.004	0.000	0.000	0.000	0.000
335	A	395	ASP	-1	-0.754	-0.860	22.755	-0.039	-0.039	0.000	0.000	0.000	0.000
336	A	396	GLN	0	-0.039	-0.025	25.480	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	397	PRO	0	-0.019	-0.020	29.219	0.003	0.003	0.000	0.000	0.000	0.000
338	A	398	PRO	0	0.007	0.029	32.076	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	399	VAL	0	0.049	0.017	34.005	0.002	0.002	0.000	0.000	0.000	0.000
340	A	400	THR	0	-0.039	-0.033	37.498	0.000	0.000	0.000	0.000	0.000	0.000
341	A	401	ASP	-1	-0.885	-0.938	39.834	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	402	ARG	1	0.868	0.907	43.222	0.002	0.002	0.000	0.000	0.000	0.000
343	A	403	ASP	-1	-0.874	-0.935	45.268	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	404	LYS	1	0.911	0.960	41.854	0.009	0.009	0.000	0.000	0.000	0.000
345	A	405	VAL	0	0.047	0.028	40.546	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	406	ILE	0	-0.070	-0.024	43.044	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	407	ASP	-1	-0.893	-0.971	46.349	-0.017	-0.017	0.000	0.000	0.000	0.000
348	A	408	GLU	-1	-0.872	-0.951	39.114	-0.025	-0.025	0.000	0.000	0.000	0.000
349	A	409	ASP	-1	-0.792	-0.895	43.848	-0.020	-0.020	0.000	0.000	0.000	0.000
350	A	410	ARG	1	0.834	0.922	45.000	0.016	0.016	0.000	0.000	0.000	0.000
351	A	411	ARG	1	0.816	0.891	43.551	0.022	0.022	0.000	0.000	0.000	0.000
352	A	412	ALA	0	0.039	0.008	42.554	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	413	ARG	1	0.773	0.890	44.243	0.017	0.017	0.000	0.000	0.000	0.000
354	A	414	GLU	-1	-0.985	-0.987	47.061	-0.021	-0.021	0.000	0.000	0.000	0.000
355	A	415	ILE	0	-0.068	-0.021	42.817	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	416	ALA	0	-0.014	-0.015	42.297	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	417	PRO	0	0.031	0.017	44.335	0.001	0.001	0.000	0.000	0.000	0.000
358	A	418	PHE	0	-0.033	-0.006	39.400	0.001	0.001	0.000	0.000	0.000	0.000
359	A	419	MET	0	0.004	0.004	38.394	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	420	SER	0	-0.057	0.001	43.407	0.002	0.002	0.000	0.000	0.000	0.000
361	A	421	TYR	0	0.077	0.024	46.038	0.000	0.000	0.000	0.000	0.000	0.000
362	A	422	GLY	0	0.009	0.005	48.511	0.001	0.001	0.000	0.000	0.000	0.000
363	A	423	LYS	1	0.918	0.943	51.629	0.015	0.015	0.000	0.000	0.000	0.000
364	A	424	PHE	0	0.029	0.023	48.925	0.000	0.000	0.000	0.000	0.000	0.000
365	A	425	THR	0	-0.026	-0.033	50.276	0.001	0.001	0.000	0.000	0.000	0.000
366	A	426	GLY	0	-0.040	-0.014	51.262	0.001	0.001	0.000	0.000	0.000	0.000
367	A	427	ASP	-1	-0.889	-0.965	48.091	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	428	ALA	0	0.019	0.003	44.066	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	429	PRO	0	-0.029	-0.001	41.043	0.002	0.002	0.000	0.000	0.000	0.000
370	A	430	LEU	0	-0.022	-0.009	39.195	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	431	GLY	0	0.067	0.037	35.882	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	432	THR	0	0.023	-0.026	31.603	0.003	0.003	0.000	0.000	0.000	0.000
373	A	434	ALA	0	-0.022	0.005	32.617	0.003	0.003	0.000	0.000	0.000	0.000
374	A	435	PHE	0	-0.041	-0.024	34.790	0.003	0.003	0.000	0.000	0.000	0.000
375	A	436	TRP	0	0.039	0.019	25.920	0.002	0.002	0.000	0.000	0.000	0.000
376	A	437	PRO	0	-0.061	-0.022	29.435	0.002	0.002	0.000	0.000	0.000	0.000
377	A	438	VAL	0	-0.047	-0.030	25.680	0.007	0.007	0.000	0.000	0.000	0.000
378	A	439	PRO	0	0.008	0.012	27.980	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	440	PRO	0	-0.008	0.006	27.417	0.002	0.002	0.000	0.000	0.000	0.000
380	A	441	THR	0	-0.017	-0.011	23.191	0.001	0.001	0.000	0.000	0.000	0.000
381	A	442	SER	0	-0.061	-0.041	24.042	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	443	GLN	0	0.047	0.008	26.417	0.005	0.005	0.000	0.000	0.000	0.000
383	A	444	PRO	0	-0.007	0.013	29.421	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	445	HIS	1	0.765	0.859	26.452	0.040	0.040	0.000	0.000	0.000	0.000
385	A	446	ALA	0	0.023	0.016	30.420	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	447	VAL	0	-0.028	-0.016	25.754	0.002	0.002	0.000	0.000	0.000	0.000
387	A	448	SER	0	-0.044	-0.030	27.980	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	449	ALA	0	0.064	0.022	24.816	0.003	0.003	0.000	0.000	0.000	0.000
389	A	450	PRO	0	-0.041	-0.030	26.819	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	451	GLY	0	-0.034	-0.015	27.240	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	452	LEU	0	-0.034	0.009	21.809	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	453	VAL	0	-0.019	0.003	21.892	0.006	0.006	0.000	0.000	0.000	0.000
393	A	454	PRO	0	0.045	0.008	24.854	0.000	0.000	0.000	0.000	0.000	0.000
394	A	455	THR	0	0.018	0.033	22.875	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	456	VAL	0	-0.021	-0.013	24.508	0.011	0.011	0.000	0.000	0.000	0.000
396	A	457	VAL	0	0.001	0.005	25.196	-0.009	-0.009	0.000	0.000	0.000	0.000
397	A	458	VAL	0	-0.021	-0.018	26.061	0.006	0.006	0.000	0.000	0.000	0.000
398	A	459	SER	0	-0.012	-0.007	28.466	0.000	0.000	0.000	0.000	0.000	0.000
399	A	460	THR	0	0.029	0.016	30.987	0.000	0.000	0.000	0.000	0.000	0.000
400	A	461	THR	0	-0.070	-0.055	33.411	0.002	0.002	0.000	0.000	0.000	0.000
401	A	462	HIS	0	-0.058	-0.026	36.800	0.007	0.007	0.000	0.000	0.000	0.000
402	A	463	ASP	-1	-0.748	-0.861	30.463	-0.086	-0.086	0.000	0.000	0.000	0.000
403	A	464	PRO	0	-0.022	-0.004	33.404	0.003	0.003	0.000	0.000	0.000	0.000
404	A	465	ALA	0	0.022	0.014	29.760	0.004	0.004	0.000	0.000	0.000	0.000
405	A	466	THR	0	-0.047	-0.031	27.509	0.001	0.001	0.000	0.000	0.000	0.000
406	A	467	PRO	0	0.026	0.018	30.923	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	468	TYR	0	0.024	-0.013	33.327	0.001	0.001	0.000	0.000	0.000	0.000
408	A	469	LYS	1	0.921	0.956	34.321	0.042	0.042	0.000	0.000	0.000	0.000
409	A	470	ALA	0	0.054	0.035	31.512	0.001	0.001	0.000	0.000	0.000	0.000
410	A	471	GLY	0	0.038	0.006	30.322	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	472	VAL	0	-0.065	-0.035	31.361	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	473	ASP	-1	-0.858	-0.943	33.433	-0.050	-0.050	0.000	0.000	0.000	0.000
413	A	474	LEU	0	0.001	0.007	25.489	0.001	0.001	0.000	0.000	0.000	0.000
414	A	475	ALA	0	0.018	0.005	29.546	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	476	ASN	0	0.004	-0.008	30.519	0.000	0.000	0.000	0.000	0.000	0.000
416	A	477	GLN	0	-0.096	-0.034	29.955	0.002	0.002	0.000	0.000	0.000	0.000
417	A	478	LEU	0	-0.020	-0.016	24.995	0.001	0.001	0.000	0.000	0.000	0.000
418	A	479	ARG	1	0.878	0.957	28.645	0.050	0.050	0.000	0.000	0.000	0.000
419	A	480	GLY	0	0.018	0.025	28.645	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	481	SER	0	-0.052	-0.032	29.068	0.007	0.007	0.000	0.000	0.000	0.000
421	A	482	LEU	0	-0.020	-0.002	29.774	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	483	LEU	0	-0.028	0.000	29.170	0.003	0.003	0.000	0.000	0.000	0.000
423	A	484	THR	0	-0.047	-0.011	31.696	0.001	0.001	0.000	0.000	0.000	0.000
424	A	485	PHE	0	0.023	0.013	32.248	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	486	ASP	-1	-0.879	-0.925	34.235	-0.061	-0.061	0.000	0.000	0.000	0.000
426	A	487	GLY	0	0.050	0.022	36.047	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	488	THR	0	-0.054	-0.018	36.842	0.004	0.004	0.000	0.000	0.000	0.000
428	A	489	GLN	0	0.008	-0.010	30.240	0.006	0.006	0.000	0.000	0.000	0.000
429	A	490	HIS	0	-0.043	0.007	27.060	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	491	THR	0	-0.087	-0.018	24.956	-0.012	-0.012	0.000	0.000	0.000	0.000
431	A	492	VAL	0	0.010	-0.017	26.832	0.005	0.005	0.000	0.000	0.000	0.000
432	A	493	VAL	0	-0.016	-0.011	22.941	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	494	PHE	0	0.000	0.013	19.655	-0.012	-0.012	0.000	0.000	0.000	0.000
434	A	495	GLN	0	-0.052	0.007	24.093	0.002	0.002	0.000	0.000	0.000	0.000
435	A	496	GLY	0	0.022	0.016	26.712	0.010	0.010	0.000	0.000	0.000	0.000
436	A	497	ASP	-1	-0.824	-0.910	29.401	-0.100	-0.100	0.000	0.000	0.000	0.000
437	A	498	SER	0	0.015	-0.003	30.250	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	520	CYS	0	0.023	0.028	31.176	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	500	ILE	0	0.037	0.009	27.595	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	501	ASP	-1	-0.812	-0.920	26.573	-0.169	-0.169	0.000	0.000	0.000	0.000
441	A	502	GLU	-1	-0.907	-0.917	26.982	-0.150	-0.150	0.000	0.000	0.000	0.000
442	A	503	TYR	0	0.013	-0.014	28.760	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	504	VAL	0	0.008	0.013	23.124	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	505	THR	0	-0.030	-0.024	23.980	-0.021	-0.021	0.000	0.000	0.000	0.000
445	A	506	ALA	0	-0.026	-0.018	24.772	-0.010	-0.010	0.000	0.000	0.000	0.000
446	A	507	TYR	0	-0.006	-0.023	22.085	-0.008	-0.008	0.000	0.000	0.000	0.000
447	A	508	LEU	0	-0.008	0.002	19.045	-0.007	-0.007	0.000	0.000	0.000	0.000
448	A	509	ILE	0	-0.041	-0.022	21.246	-0.016	-0.016	0.000	0.000	0.000	0.000
449	A	510	GLY	0	-0.019	-0.014	23.172	0.000	0.000	0.000	0.000	0.000	0.000
450	A	511	GLY	0	0.018	0.024	24.870	0.009	0.009	0.000	0.000	0.000	0.000
451	A	512	THR	0	-0.090	-0.041	25.719	0.014	0.014	0.000	0.000	0.000	0.000
452	A	513	THR	0	0.004	0.001	28.172	-0.005	-0.005	0.000	0.000	0.000	0.000
453	A	514	PRO	0	0.004	-0.001	29.026	0.004	0.004	0.000	0.000	0.000	0.000
454	A	515	PRO	0	-0.008	0.020	32.300	0.003	0.003	0.000	0.000	0.000	0.000
455	A	516	SER	0	0.056	0.008	35.771	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	517	GLY	0	-0.019	-0.014	37.153	0.002	0.002	0.000	0.000	0.000	0.000
457	A	518	ALA	0	0.013	0.014	34.360	0.001	0.001	0.000	0.000	0.000	0.000
458	A	519	LYS	1	0.898	0.951	35.630	0.066	0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:VAL)