FMO DATABASE

FMODB ID: 2LL3R

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	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	458
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8337009.814639
FMO2-HF: Nuclear repulsion	8161179.041213
FMO2-HF: Total energy	-175830.773427
FMO2-MP2: Total energy	-176341.484339

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.
-9.988	-2.588	14.117	-5.996	-15.518	-0.037

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 : -0.028 / q_NPA : -0.024

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	-0.002	-0.017	2.667	-4.262	0.056	3.674	-2.163	-5.828	-0.012
4	A	53	THR	0	-0.034	-0.023	4.118	0.565	0.639	0.001	-0.023	-0.052	0.000
5	A	54	PRO	0	0.009	0.004	7.726	-0.026	-0.026	0.000	0.000	0.000	0.000
6	A	55	CYS	0	-0.022	-0.014	6.477	0.047	0.047	0.000	0.000	0.000	0.000
7	A	56	ARG	1	0.960	0.991	11.500	0.259	0.259	0.000	0.000	0.000	0.000
8	A	65	PRO	0	0.001	-0.025	16.151	0.005	0.005	0.000	0.000	0.000	0.000
9	A	66	GLY	0	0.070	0.045	16.153	0.003	0.003	0.000	0.000	0.000	0.000
10	A	67	GLY	0	-0.038	-0.011	14.307	0.007	0.007	0.000	0.000	0.000	0.000
11	A	68	ALA	0	-0.019	-0.009	11.463	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	69	LEU	0	-0.004	-0.001	6.557	0.018	0.018	0.000	0.000	0.000	0.000
13	A	71	GLY	0	0.075	0.032	2.872	-0.711	-0.370	0.321	-0.255	-0.407	0.001
14	A	72	LYS	1	0.760	0.875	2.362	-0.387	0.291	0.676	-0.279	-1.075	-0.001
15	A	73	LEU	0	0.033	0.028	2.317	-3.732	-1.443	4.632	-2.282	-4.639	-0.024
16	A	74	ALA	0	-0.034	-0.008	3.246	-0.100	-0.279	0.065	0.264	-0.150	0.000
17	A	75	VAL	0	0.012	0.011	6.734	0.088	0.088	0.000	0.000	0.000	0.000
18	A	76	PRO	0	0.036	0.038	9.426	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	77	VAL	0	-0.032	-0.025	13.174	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	78	ASP	-1	-0.746	-0.858	15.495	0.132	0.132	0.000	0.000	0.000	0.000
21	A	79	TYR	0	-0.005	-0.053	11.674	0.046	0.046	0.000	0.000	0.000	0.000
22	A	80	ASP	-1	-0.903	-0.933	17.126	0.149	0.149	0.000	0.000	0.000	0.000
23	A	81	ARG	1	0.685	0.813	19.661	-0.163	-0.163	0.000	0.000	0.000	0.000
24	A	82	PRO	0	-0.010	-0.007	15.528	0.012	0.012	0.000	0.000	0.000	0.000
25	A	83	ASP	-1	-0.950	-0.967	15.135	0.478	0.478	0.000	0.000	0.000	0.000
26	A	84	GLY	0	0.017	-0.005	16.685	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	85	ASP	-1	-0.899	-0.932	16.594	0.235	0.235	0.000	0.000	0.000	0.000
28	A	86	VAL	0	-0.024	-0.010	10.577	0.021	0.021	0.000	0.000	0.000	0.000
29	A	87	ALA	0	-0.021	-0.004	11.454	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	88	ALA	0	0.000	-0.003	7.757	0.097	0.097	0.000	0.000	0.000	0.000
31	A	89	LEU	0	0.039	0.020	6.118	-0.133	-0.133	0.000	0.000	0.000	0.000
32	A	90	ALA	0	-0.054	-0.031	5.838	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	91	LEU	0	0.016	0.009	2.353	-0.600	-0.428	1.777	-0.401	-1.547	0.001
34	A	92	ILE	0	-0.004	-0.007	5.690	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	93	ARG	1	0.868	0.922	6.034	1.488	1.488	0.000	0.000	0.000	0.000
36	A	94	PHE	0	-0.002	-0.002	8.211	0.018	0.018	0.000	0.000	0.000	0.000
37	A	95	PRO	0	-0.047	-0.017	10.632	0.015	0.015	0.000	0.000	0.000	0.000
38	A	96	ALA	0	0.034	0.018	12.163	0.073	0.073	0.000	0.000	0.000	0.000
39	A	97	THR	0	-0.083	-0.056	15.389	0.011	0.011	0.000	0.000	0.000	0.000
40	A	98	GLY	0	0.005	-0.007	18.454	0.036	0.036	0.000	0.000	0.000	0.000
41	A	99	ASP	-1	-0.913	-0.934	18.109	-0.276	-0.276	0.000	0.000	0.000	0.000
42	A	100	LYS	1	0.846	0.931	9.597	0.902	0.902	0.000	0.000	0.000	0.000
43	A	101	ILE	0	-0.034	-0.005	16.204	0.008	0.008	0.000	0.000	0.000	0.000
44	A	102	GLY	0	0.019	0.004	13.302	0.017	0.017	0.000	0.000	0.000	0.000
45	A	103	SER	0	-0.081	-0.098	9.767	-0.090	-0.090	0.000	0.000	0.000	0.000
46	A	104	LEU	0	-0.024	0.004	11.775	0.055	0.055	0.000	0.000	0.000	0.000
47	A	105	VAL	0	0.018	0.008	9.162	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	106	ILE	0	-0.004	-0.001	11.723	0.062	0.062	0.000	0.000	0.000	0.000
49	A	107	ASN	0	-0.030	-0.031	13.133	0.006	0.006	0.000	0.000	0.000	0.000
50	A	108	PRO	0	0.035	0.022	15.571	0.009	0.009	0.000	0.000	0.000	0.000
51	A	109	GLY	0	0.033	0.019	18.192	0.014	0.014	0.000	0.000	0.000	0.000
52	A	110	GLY	0	-0.014	-0.002	19.804	0.000	0.000	0.000	0.000	0.000	0.000
53	A	111	PRO	0	0.005	-0.002	20.572	0.004	0.004	0.000	0.000	0.000	0.000
54	A	112	GLY	0	0.005	0.002	19.175	0.004	0.004	0.000	0.000	0.000	0.000
55	A	113	GLU	-1	-0.769	-0.879	19.235	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	114	SER	0	-0.053	-0.041	13.918	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	115	GLY	0	0.071	0.013	13.168	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	116	ILE	0	-0.067	-0.035	8.855	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	117	GLU	-1	-0.853	-0.933	12.376	-0.145	-0.145	0.000	0.000	0.000	0.000
60	A	118	ALA	0	0.027	0.013	15.826	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	119	ALA	0	-0.002	0.001	12.472	0.001	0.001	0.000	0.000	0.000	0.000
62	A	120	LEU	0	-0.026	-0.018	13.976	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	121	GLY	0	0.014	0.022	15.991	0.013	0.013	0.000	0.000	0.000	0.000
64	A	122	VAL	0	0.054	0.015	17.078	0.005	0.005	0.000	0.000	0.000	0.000
65	A	123	PHE	0	-0.040	-0.024	15.793	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	124	GLN	0	-0.091	-0.044	17.807	0.014	0.014	0.000	0.000	0.000	0.000
67	A	125	THR	0	-0.044	-0.040	21.123	0.010	0.010	0.000	0.000	0.000	0.000
68	A	126	LEU	0	-0.024	0.008	16.967	0.009	0.009	0.000	0.000	0.000	0.000
69	A	127	PRO	0	0.024	0.017	21.067	0.001	0.001	0.000	0.000	0.000	0.000
70	A	128	LYS	1	0.846	0.894	22.341	0.162	0.162	0.000	0.000	0.000	0.000
71	A	129	ARG	1	0.788	0.851	22.130	0.129	0.129	0.000	0.000	0.000	0.000
72	A	130	VAL	0	0.004	0.012	18.270	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	131	HIS	0	0.094	0.042	14.982	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	132	GLU	-1	-0.811	-0.888	17.995	-0.222	-0.222	0.000	0.000	0.000	0.000
75	A	133	ARG	1	0.761	0.864	18.938	0.230	0.230	0.000	0.000	0.000	0.000
76	A	134	PHE	0	0.004	0.003	15.017	0.002	0.002	0.000	0.000	0.000	0.000
77	A	135	ASP	-1	-0.757	-0.835	9.784	-0.944	-0.944	0.000	0.000	0.000	0.000
78	A	136	LEU	0	0.026	0.025	12.045	0.010	0.010	0.000	0.000	0.000	0.000
79	A	137	VAL	0	-0.024	-0.030	7.097	-0.110	-0.110	0.000	0.000	0.000	0.000
80	A	138	GLY	0	0.040	0.027	9.060	0.107	0.107	0.000	0.000	0.000	0.000
81	A	139	PHE	0	0.010	-0.010	8.093	-0.099	-0.099	0.000	0.000	0.000	0.000
82	A	140	ASP	-1	-0.708	-0.816	9.543	-0.160	-0.160	0.000	0.000	0.000	0.000
83	A	141	PRO	0	0.018	0.024	10.899	0.033	0.033	0.000	0.000	0.000	0.000
84	A	142	ARG	1	0.778	0.839	12.429	-0.155	-0.155	0.000	0.000	0.000	0.000
85	A	143	GLY	0	0.046	0.027	13.375	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	144	VAL	0	-0.015	0.004	14.605	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	145	ALA	0	0.058	0.025	14.264	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	146	SER	0	-0.020	0.004	11.272	0.017	0.017	0.000	0.000	0.000	0.000
89	A	147	SER	0	-0.054	-0.049	10.373	0.004	0.004	0.000	0.000	0.000	0.000
90	A	148	ARG	1	0.764	0.893	11.152	0.003	0.003	0.000	0.000	0.000	0.000
91	A	149	PRO	0	0.108	0.040	12.265	0.046	0.046	0.000	0.000	0.000	0.000
92	A	150	ALA	0	-0.035	-0.018	15.133	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	151	ILE	0	0.012	0.001	17.272	0.007	0.007	0.000	0.000	0.000	0.000
94	A	152	TRP	0	0.002	0.007	20.276	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	153	CYS	0	-0.096	-0.021	23.714	0.009	0.009	0.000	0.000	0.000	0.000
96	A	154	ASN	0	0.057	0.020	27.373	0.007	0.007	0.000	0.000	0.000	0.000
97	A	155	SER	0	-0.074	-0.056	28.111	0.001	0.001	0.000	0.000	0.000	0.000
98	A	156	ASP	-1	-0.800	-0.922	27.950	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	157	ALA	0	0.010	0.000	30.617	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	158	ASP	-1	-0.846	-0.881	32.389	0.002	0.002	0.000	0.000	0.000	0.000
101	A	159	ASN	0	0.021	0.027	28.486	0.002	0.002	0.000	0.000	0.000	0.000
102	A	160	ASP	-1	-0.744	-0.827	32.917	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	161	ARG	1	0.829	0.899	35.593	0.003	0.003	0.000	0.000	0.000	0.000
104	A	162	LEU	0	0.012	0.001	34.373	0.000	0.000	0.000	0.000	0.000	0.000
105	A	163	ARG	1	0.756	0.848	32.545	0.035	0.035	0.000	0.000	0.000	0.000
106	A	164	ALA	0	0.008	0.031	37.674	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	165	GLU	-1	-0.752	-0.823	40.951	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	166	PRO	0	0.024	0.009	41.792	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	167	GLN	0	-0.082	-0.056	37.133	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	168	VAL	0	0.038	0.028	42.308	0.000	0.000	0.000	0.000	0.000	0.000
111	A	169	ASP	-1	-0.851	-0.894	45.326	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	170	TYR	0	0.047	0.013	42.352	0.001	0.001	0.000	0.000	0.000	0.000
113	A	171	SER	0	-0.039	-0.022	48.006	0.001	0.001	0.000	0.000	0.000	0.000
114	A	172	ARG	1	0.981	0.970	48.980	0.000	0.000	0.000	0.000	0.000	0.000
115	A	173	GLU	-1	-0.970	-0.966	48.933	0.000	0.000	0.000	0.000	0.000	0.000
116	A	174	GLY	0	0.035	0.018	46.981	0.001	0.001	0.000	0.000	0.000	0.000
117	A	175	VAL	0	0.008	0.004	44.543	0.000	0.000	0.000	0.000	0.000	0.000
118	A	176	ALA	0	-0.003	-0.005	43.817	0.001	0.001	0.000	0.000	0.000	0.000
119	A	177	HIS	0	-0.066	-0.048	42.608	0.003	0.003	0.000	0.000	0.000	0.000
120	A	178	ILE	0	0.068	0.034	39.535	0.001	0.001	0.000	0.000	0.000	0.000
121	A	179	GLU	-1	-0.731	-0.847	39.371	0.007	0.007	0.000	0.000	0.000	0.000
122	A	180	ASN	0	-0.064	-0.025	39.366	0.004	0.004	0.000	0.000	0.000	0.000
123	A	181	GLH	0	-0.040	-0.047	37.781	0.002	0.002	0.000	0.000	0.000	0.000
124	A	182	THR	0	-0.037	-0.017	34.785	0.001	0.001	0.000	0.000	0.000	0.000
125	A	183	LYS	1	0.850	0.924	34.678	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	184	GLN	0	-0.033	-0.018	35.426	0.002	0.002	0.000	0.000	0.000	0.000
127	A	185	PHE	0	-0.025	-0.005	28.078	0.003	0.003	0.000	0.000	0.000	0.000
128	A	186	VAL	0	0.026	0.000	30.737	0.003	0.003	0.000	0.000	0.000	0.000
129	A	187	GLY	0	-0.015	-0.004	30.704	0.005	0.005	0.000	0.000	0.000	0.000
130	A	188	ARG	1	0.948	0.966	30.414	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	190	VAL	0	-0.031	-0.019	26.366	0.008	0.008	0.000	0.000	0.000	0.000
132	A	191	ASP	-1	-0.933	-0.970	27.629	0.045	0.045	0.000	0.000	0.000	0.000
133	A	192	LYS	1	0.791	0.900	24.815	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	193	MET	0	-0.058	-0.006	21.017	0.008	0.008	0.000	0.000	0.000	0.000
135	A	194	GLY	0	0.026	0.023	22.888	0.013	0.013	0.000	0.000	0.000	0.000
136	A	195	LYS	1	0.869	0.904	24.505	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	196	ASN	0	-0.021	0.003	20.957	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	197	PHE	0	0.058	0.025	15.358	0.006	0.006	0.000	0.000	0.000	0.000
139	A	198	LEU	0	0.014	-0.002	20.129	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	199	ALA	0	-0.023	-0.015	22.687	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	200	HIS	0	0.023	0.021	18.089	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	201	VAL	0	-0.003	-0.005	17.046	0.010	0.010	0.000	0.000	0.000	0.000
143	A	202	GLY	0	0.059	0.046	18.559	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	203	THR	0	0.003	-0.035	18.173	0.005	0.005	0.000	0.000	0.000	0.000
145	A	204	VAL	0	-0.008	0.010	17.687	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	205	ASN	0	-0.017	-0.017	15.693	0.013	0.013	0.000	0.000	0.000	0.000
147	A	206	VAL	0	-0.018	-0.007	13.413	0.012	0.012	0.000	0.000	0.000	0.000
148	A	207	ALA	0	0.035	0.014	12.981	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	208	LYS	1	0.822	0.892	13.417	-0.103	-0.103	0.000	0.000	0.000	0.000
150	A	209	ASP	-1	-0.760	-0.833	9.771	0.183	0.183	0.000	0.000	0.000	0.000
151	A	210	LEU	0	-0.023	-0.001	8.492	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	211	ASP	-1	-0.777	-0.819	9.521	-0.106	-0.106	0.000	0.000	0.000	0.000
153	A	212	ALA	0	0.025	0.006	6.906	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	213	ILE	0	-0.014	-0.019	4.714	-0.174	-0.067	-0.001	-0.003	-0.102	0.000
155	A	214	ARG	1	0.749	0.842	5.543	-0.145	-0.145	0.000	0.000	0.000	0.000
156	A	215	ALA	0	-0.028	-0.020	7.355	-0.132	-0.132	0.000	0.000	0.000	0.000
157	A	216	ALA	0	-0.026	-0.014	2.152	0.143	-0.847	2.958	-0.617	-1.351	-0.001
158	A	217	LEU	0	-0.061	-0.022	3.627	-1.922	-1.332	0.014	-0.237	-0.367	-0.001
159	A	218	GLY	0	-0.029	-0.004	5.871	0.060	0.060	0.000	0.000	0.000	0.000
160	A	219	ASP	-1	-0.804	-0.849	8.472	-0.457	-0.457	0.000	0.000	0.000	0.000
161	A	220	ASP	-1	-0.816	-0.894	11.198	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	221	LYS	1	0.812	0.899	14.086	0.154	0.154	0.000	0.000	0.000	0.000
163	A	222	LEU	0	0.047	0.040	11.079	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	223	THR	0	0.005	0.014	13.438	0.054	0.054	0.000	0.000	0.000	0.000
165	A	224	TYR	0	-0.038	-0.034	13.687	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	225	LEU	0	0.009	0.009	15.787	0.021	0.021	0.000	0.000	0.000	0.000
167	A	226	GLY	0	-0.008	-0.003	17.142	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	227	TYR	0	-0.011	-0.026	18.770	0.004	0.004	0.000	0.000	0.000	0.000
169	A	228	SER	0	0.058	0.023	21.078	0.006	0.006	0.000	0.000	0.000	0.000
170	A	229	TYR	0	-0.033	-0.014	18.175	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	230	GLY	0	0.050	0.027	18.384	0.006	0.006	0.000	0.000	0.000	0.000
172	A	231	THR	0	-0.009	-0.009	18.978	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	232	ARG	1	0.864	0.931	21.766	0.024	0.024	0.000	0.000	0.000	0.000
174	A	233	ILE	0	0.003	0.002	14.845	0.007	0.007	0.000	0.000	0.000	0.000
175	A	234	GLY	0	0.001	0.001	17.849	0.002	0.002	0.000	0.000	0.000	0.000
176	A	235	SER	0	-0.003	-0.026	18.811	0.007	0.007	0.000	0.000	0.000	0.000
177	A	236	ALA	0	0.030	0.015	19.246	0.007	0.007	0.000	0.000	0.000	0.000
178	A	237	TYR	0	-0.036	-0.062	12.927	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	238	ALA	0	-0.024	-0.020	17.809	0.003	0.003	0.000	0.000	0.000	0.000
180	A	239	GLU	-1	-0.802	-0.878	20.819	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	240	GLU	-1	-0.859	-0.897	17.900	0.070	0.070	0.000	0.000	0.000	0.000
182	A	241	PHE	0	-0.013	-0.013	14.928	0.014	0.014	0.000	0.000	0.000	0.000
183	A	242	PRO	0	0.054	0.040	18.194	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	243	GLN	0	-0.022	-0.015	18.405	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	244	ARG	1	0.787	0.866	14.546	0.048	0.048	0.000	0.000	0.000	0.000
186	A	245	VAL	0	0.029	0.025	15.711	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	246	ARG	1	0.794	0.894	17.061	0.231	0.231	0.000	0.000	0.000	0.000
188	A	247	ALA	0	-0.008	-0.013	18.103	0.013	0.013	0.000	0.000	0.000	0.000
189	A	248	MET	0	-0.012	-0.004	17.954	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	249	ILE	0	-0.026	-0.002	19.883	0.014	0.014	0.000	0.000	0.000	0.000
191	A	250	LEU	0	-0.031	-0.021	20.414	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	251	ASP	-1	-0.694	-0.851	22.851	-0.101	-0.101	0.000	0.000	0.000	0.000
193	A	252	GLY	0	0.043	0.027	24.368	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	253	ALA	0	-0.024	-0.020	25.928	0.000	0.000	0.000	0.000	0.000	0.000
195	A	254	VAL	0	0.023	0.002	25.203	0.006	0.006	0.000	0.000	0.000	0.000
196	A	255	ASP	-1	-0.826	-0.911	26.623	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	256	PRO	0	-0.030	-0.016	25.633	0.004	0.004	0.000	0.000	0.000	0.000
198	A	257	ASN	0	-0.011	-0.010	28.153	0.009	0.009	0.000	0.000	0.000	0.000
199	A	258	ALA	0	-0.052	-0.012	31.711	0.003	0.003	0.000	0.000	0.000	0.000
200	A	259	ASP	-1	-0.843	-0.926	33.002	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	260	PRO	0	-0.020	-0.011	33.110	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	261	ILE	0	0.086	0.058	34.518	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	262	GLU	-1	-0.836	-0.906	38.007	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	263	ALA	0	-0.100	-0.043	32.991	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	264	GLU	-1	-0.905	-0.950	33.626	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	265	LEU	0	0.014	0.007	35.694	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	266	ARG	1	0.858	0.932	34.913	0.024	0.024	0.000	0.000	0.000	0.000
208	A	267	GLN	0	-0.052	-0.021	30.737	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	268	ALA	0	0.020	0.015	35.747	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	269	LYS	1	0.870	0.909	38.814	0.029	0.029	0.000	0.000	0.000	0.000
211	A	270	GLY	0	0.005	0.009	36.807	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	271	PHE	0	0.035	0.005	32.396	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	272	GLN	0	0.000	0.012	38.129	0.000	0.000	0.000	0.000	0.000	0.000
214	A	273	ASP	-1	-0.839	-0.909	40.731	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	274	ALA	0	-0.006	-0.004	37.670	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	275	PHE	0	-0.002	0.001	39.729	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	276	ASN	0	-0.020	-0.012	42.220	0.001	0.001	0.000	0.000	0.000	0.000
218	A	277	ASN	0	-0.035	-0.030	40.996	0.003	0.003	0.000	0.000	0.000	0.000
219	A	278	TYR	0	0.016	-0.007	40.847	0.000	0.000	0.000	0.000	0.000	0.000
220	A	279	ALA	0	0.033	0.011	42.786	0.000	0.000	0.000	0.000	0.000	0.000
221	A	280	ALA	0	-0.037	-0.019	46.387	0.001	0.001	0.000	0.000	0.000	0.000
222	A	281	ASP	-1	-0.952	-0.974	44.162	-0.046	-0.046	0.000	0.000	0.000	0.000
223	A	282	CYS	0	-0.007	0.045	45.502	0.001	0.001	0.000	0.000	0.000	0.000
224	A	283	ALA	0	0.005	0.004	47.078	0.001	0.001	0.000	0.000	0.000	0.000
225	A	284	LYS	1	0.822	0.904	47.782	0.040	0.040	0.000	0.000	0.000	0.000
226	A	285	ASN	0	-0.053	-0.011	46.239	0.000	0.000	0.000	0.000	0.000	0.000
227	A	286	ALA	0	-0.020	-0.028	50.030	0.001	0.001	0.000	0.000	0.000	0.000
228	A	287	GLY	0	-0.003	-0.007	50.819	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	289	PRO	0	0.015	0.012	46.873	0.002	0.002	0.000	0.000	0.000	0.000
230	A	290	LEU	0	-0.009	-0.022	45.874	0.001	0.001	0.000	0.000	0.000	0.000
231	A	291	GLY	0	0.000	-0.001	50.242	0.001	0.001	0.000	0.000	0.000	0.000
232	A	292	ALA	0	-0.018	-0.019	52.145	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	293	ASP	-1	-0.855	-0.938	53.975	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	294	PRO	0	0.013	-0.001	50.001	0.000	0.000	0.000	0.000	0.000	0.000
235	A	295	ALA	0	-0.048	-0.019	50.821	0.000	0.000	0.000	0.000	0.000	0.000
236	A	296	LYS	1	0.804	0.880	53.407	0.021	0.021	0.000	0.000	0.000	0.000
237	A	297	ALA	0	0.040	0.034	48.713	0.000	0.000	0.000	0.000	0.000	0.000
238	A	298	VAL	0	0.035	0.012	47.705	0.000	0.000	0.000	0.000	0.000	0.000
239	A	299	GLU	-1	-0.837	-0.898	49.626	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	300	VAL	0	-0.015	0.009	51.421	0.001	0.001	0.000	0.000	0.000	0.000
241	A	301	TYR	0	0.025	-0.001	41.994	0.001	0.001	0.000	0.000	0.000	0.000
242	A	302	HIS	1	0.802	0.872	47.678	0.022	0.022	0.000	0.000	0.000	0.000
243	A	303	SER	0	-0.089	-0.060	49.998	0.001	0.001	0.000	0.000	0.000	0.000
244	A	304	LEU	0	-0.004	0.006	48.258	0.001	0.001	0.000	0.000	0.000	0.000
245	A	305	VAL	0	0.017	0.003	44.518	0.000	0.000	0.000	0.000	0.000	0.000
246	A	306	ASP	-1	-0.825	-0.905	47.483	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	307	PRO	0	-0.035	-0.021	50.047	0.001	0.001	0.000	0.000	0.000	0.000
248	A	308	LEU	0	0.000	0.018	44.810	0.001	0.001	0.000	0.000	0.000	0.000
249	A	309	VAL	0	-0.033	-0.009	47.320	0.000	0.000	0.000	0.000	0.000	0.000
250	A	310	ASP	-1	-0.849	-0.926	49.781	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	311	PRO	0	-0.064	-0.022	53.226	0.000	0.000	0.000	0.000	0.000	0.000
252	A	312	ASP	-1	-0.914	-0.953	55.530	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	313	ASN	0	-0.067	-0.048	52.806	0.001	0.001	0.000	0.000	0.000	0.000
254	A	314	PRO	0	0.074	0.030	50.255	0.000	0.000	0.000	0.000	0.000	0.000
255	A	315	ARG	1	0.826	0.917	45.174	0.005	0.005	0.000	0.000	0.000	0.000
256	A	316	ILE	0	-0.067	-0.027	47.902	0.000	0.000	0.000	0.000	0.000	0.000
257	A	317	SER	0	0.001	-0.012	44.325	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	318	ARG	1	0.741	0.859	47.486	0.015	0.015	0.000	0.000	0.000	0.000
259	A	319	PRO	0	0.003	0.014	44.573	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	320	ALA	0	0.051	0.045	45.693	0.000	0.000	0.000	0.000	0.000	0.000
261	A	321	ARG	1	0.920	0.963	45.425	0.025	0.025	0.000	0.000	0.000	0.000
262	A	322	THR	0	-0.013	-0.019	41.442	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	323	LYS	1	0.875	0.932	40.020	0.038	0.038	0.000	0.000	0.000	0.000
264	A	324	ASP	-1	-0.838	-0.898	37.226	-0.034	-0.034	0.000	0.000	0.000	0.000
265	A	325	PRO	0	-0.022	-0.022	39.497	0.001	0.001	0.000	0.000	0.000	0.000
266	A	326	ARG	1	0.741	0.826	34.403	0.038	0.038	0.000	0.000	0.000	0.000
267	A	327	GLY	0	0.013	0.022	41.237	0.002	0.002	0.000	0.000	0.000	0.000
268	A	328	LEU	0	-0.034	-0.009	40.037	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	329	SER	0	0.062	0.012	40.401	0.001	0.001	0.000	0.000	0.000	0.000
270	A	330	TYR	0	0.014	-0.017	42.339	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	331	SER	0	0.001	-0.005	39.003	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	332	ASP	-1	-0.745	-0.858	36.451	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	333	ALA	0	0.004	0.013	38.173	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	334	ILE	0	0.013	0.023	39.035	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	335	VAL	0	0.000	0.001	33.526	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	336	GLY	0	0.017	0.002	34.972	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	337	THR	0	0.007	-0.011	36.284	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	338	ILE	0	-0.009	-0.007	33.497	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	339	MET	0	-0.037	0.000	28.804	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	340	ALA	0	0.010	-0.003	32.769	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	341	LEU	0	-0.023	-0.011	35.177	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	342	TYR	0	-0.017	-0.008	28.299	0.000	0.000	0.000	0.000	0.000	0.000
283	A	343	SER	0	0.020	-0.004	31.097	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	344	PRO	0	0.060	0.031	33.241	0.001	0.001	0.000	0.000	0.000	0.000
285	A	345	ASN	0	-0.063	-0.031	31.695	0.003	0.003	0.000	0.000	0.000	0.000
286	A	346	LEU	0	-0.020	0.001	30.852	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	347	TRP	0	0.019	0.005	35.155	0.004	0.004	0.000	0.000	0.000	0.000
288	A	348	GLN	0	-0.069	-0.026	38.461	0.003	0.003	0.000	0.000	0.000	0.000
289	A	349	HIS	0	0.089	0.030	35.206	0.004	0.004	0.000	0.000	0.000	0.000
290	A	350	LEU	0	0.002	0.017	38.757	0.002	0.002	0.000	0.000	0.000	0.000
291	A	351	THR	0	0.044	0.029	40.336	0.003	0.003	0.000	0.000	0.000	0.000
292	A	352	ASP	-1	-0.867	-0.904	41.118	-0.047	-0.047	0.000	0.000	0.000	0.000
293	A	353	GLY	0	0.003	-0.007	41.565	0.002	0.002	0.000	0.000	0.000	0.000
294	A	354	LEU	0	-0.015	-0.014	42.494	0.003	0.003	0.000	0.000	0.000	0.000
295	A	355	SER	0	-0.010	-0.030	45.379	0.002	0.002	0.000	0.000	0.000	0.000
296	A	356	GLU	-1	-0.838	-0.901	42.515	-0.039	-0.039	0.000	0.000	0.000	0.000
297	A	357	LEU	0	0.007	0.010	44.670	0.002	0.002	0.000	0.000	0.000	0.000
298	A	358	VAL	0	-0.036	-0.003	48.039	0.002	0.002	0.000	0.000	0.000	0.000
299	A	359	ASP	-1	-0.962	-0.963	50.189	-0.027	-0.027	0.000	0.000	0.000	0.000
300	A	360	ASN	0	-0.068	-0.046	49.884	0.000	0.000	0.000	0.000	0.000	0.000
301	A	361	ARG	1	0.764	0.870	44.463	0.033	0.033	0.000	0.000	0.000	0.000
302	A	362	GLY	0	0.098	0.027	43.378	0.001	0.001	0.000	0.000	0.000	0.000
303	A	363	ASP	-1	-0.780	-0.882	40.498	-0.036	-0.036	0.000	0.000	0.000	0.000
304	A	364	THR	0	-0.034	-0.044	38.052	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	365	LEU	0	0.017	0.010	37.321	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	366	LEU	0	-0.022	0.003	36.738	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	367	ALA	0	-0.022	-0.009	34.244	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	368	LEU	0	-0.024	-0.004	32.764	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	369	ALA	0	0.032	0.017	32.522	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	370	ASP	-1	-0.781	-0.861	31.076	-0.043	-0.043	0.000	0.000	0.000	0.000
311	A	371	MET	0	-0.051	-0.017	27.991	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	372	TYR	0	0.030	-0.003	27.450	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	373	MET	0	-0.072	-0.031	27.559	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	374	ARG	1	0.807	0.912	21.416	0.100	0.100	0.000	0.000	0.000	0.000
315	A	375	ARG	1	0.814	0.901	25.686	0.037	0.037	0.000	0.000	0.000	0.000
316	A	376	ASP	-1	-0.745	-0.866	26.294	-0.064	-0.064	0.000	0.000	0.000	0.000
317	A	377	SER	0	-0.001	-0.017	28.427	0.004	0.004	0.000	0.000	0.000	0.000
318	A	378	HIS	0	-0.112	-0.062	29.323	0.002	0.002	0.000	0.000	0.000	0.000
319	A	379	GLY	0	-0.001	0.002	30.983	0.005	0.005	0.000	0.000	0.000	0.000
320	A	380	ARG	1	0.781	0.884	25.428	0.059	0.059	0.000	0.000	0.000	0.000
321	A	381	TYR	0	0.036	-0.005	26.130	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	382	ASN	0	-0.008	0.015	20.159	0.013	0.013	0.000	0.000	0.000	0.000
323	A	383	ASN	0	-0.025	-0.046	18.656	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	384	SER	0	-0.012	0.002	21.434	0.011	0.011	0.000	0.000	0.000	0.000
325	A	385	GLY	0	0.041	0.023	22.322	0.004	0.004	0.000	0.000	0.000	0.000
326	A	386	ASP	-1	-0.741	-0.881	23.983	0.001	0.001	0.000	0.000	0.000	0.000
327	A	387	ALA	0	-0.029	-0.023	19.927	0.006	0.006	0.000	0.000	0.000	0.000
328	A	388	ARG	1	0.823	0.900	21.927	0.060	0.060	0.000	0.000	0.000	0.000
329	A	389	VAL	0	0.008	0.001	24.022	0.003	0.003	0.000	0.000	0.000	0.000
330	A	390	ALA	0	0.011	-0.012	22.983	0.003	0.003	0.000	0.000	0.000	0.000
331	A	391	ILE	0	-0.012	-0.008	18.571	0.005	0.005	0.000	0.000	0.000	0.000
332	A	392	ASN	0	0.030	0.004	22.481	0.001	0.001	0.000	0.000	0.000	0.000
333	A	393	CYS	0	-0.092	-0.035	25.554	0.004	0.004	0.000	0.000	0.000	0.000
334	A	394	VAL	0	-0.001	0.016	22.395	0.005	0.005	0.000	0.000	0.000	0.000
335	A	395	ASP	-1	-0.765	-0.836	22.345	0.002	0.002	0.000	0.000	0.000	0.000
336	A	396	GLN	0	0.027	0.019	25.112	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	397	PRO	0	-0.014	-0.019	28.842	0.002	0.002	0.000	0.000	0.000	0.000
338	A	398	PRO	0	-0.001	0.022	31.925	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	399	VAL	0	0.041	0.013	33.708	0.001	0.001	0.000	0.000	0.000	0.000
340	A	400	THR	0	-0.019	-0.017	37.119	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	401	ASP	-1	-0.877	-0.922	39.455	0.004	0.004	0.000	0.000	0.000	0.000
342	A	402	ARG	1	0.880	0.926	42.636	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	403	ASP	-1	-0.878	-0.943	44.835	0.001	0.001	0.000	0.000	0.000	0.000
344	A	404	LYS	1	0.855	0.915	42.367	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	405	VAL	0	0.065	0.030	40.178	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	406	ILE	0	-0.067	-0.014	42.856	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	407	ASP	-1	-0.834	-0.919	46.446	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	408	GLU	-1	-0.876	-0.944	38.759	-0.012	-0.012	0.000	0.000	0.000	0.000
349	A	409	ASP	-1	-0.793	-0.892	43.547	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	410	ARG	1	0.704	0.837	44.642	0.008	0.008	0.000	0.000	0.000	0.000
351	A	411	ARG	1	0.832	0.884	43.160	0.011	0.011	0.000	0.000	0.000	0.000
352	A	412	ALA	0	0.028	0.011	42.121	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	413	ARG	1	0.769	0.859	43.753	0.011	0.011	0.000	0.000	0.000	0.000
354	A	414	GLU	-1	-0.898	-0.935	46.763	-0.013	-0.013	0.000	0.000	0.000	0.000
355	A	415	ILE	0	-0.075	-0.031	42.471	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	416	ALA	0	-0.015	-0.014	41.900	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	417	PRO	0	0.029	0.016	43.928	0.000	0.000	0.000	0.000	0.000	0.000
358	A	418	PHE	0	-0.028	-0.008	39.314	0.001	0.001	0.000	0.000	0.000	0.000
359	A	419	MET	0	0.018	0.016	38.253	0.000	0.000	0.000	0.000	0.000	0.000
360	A	420	SER	0	-0.003	0.020	43.124	0.001	0.001	0.000	0.000	0.000	0.000
361	A	421	TYR	0	0.043	0.028	45.831	0.000	0.000	0.000	0.000	0.000	0.000
362	A	422	GLY	0	-0.004	-0.003	48.427	0.001	0.001	0.000	0.000	0.000	0.000
363	A	423	LYS	1	0.911	0.943	51.763	0.012	0.012	0.000	0.000	0.000	0.000
364	A	424	PHE	0	0.053	0.037	48.803	0.000	0.000	0.000	0.000	0.000	0.000
365	A	425	THR	0	-0.033	-0.040	50.018	0.000	0.000	0.000	0.000	0.000	0.000
366	A	426	GLY	0	-0.038	-0.014	51.404	0.001	0.001	0.000	0.000	0.000	0.000
367	A	427	ASP	-1	-0.883	-0.962	47.652	0.001	0.001	0.000	0.000	0.000	0.000
368	A	428	ALA	0	0.025	0.006	43.857	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	429	PRO	0	-0.045	-0.001	40.866	0.002	0.002	0.000	0.000	0.000	0.000
370	A	430	LEU	0	-0.008	-0.003	38.952	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	431	GLY	0	0.076	0.039	35.736	0.000	0.000	0.000	0.000	0.000	0.000
372	A	432	THR	0	0.026	-0.016	31.319	0.002	0.002	0.000	0.000	0.000	0.000
373	A	434	ALA	0	-0.014	0.005	32.191	0.004	0.004	0.000	0.000	0.000	0.000
374	A	435	PHE	0	-0.015	-0.021	34.569	0.002	0.002	0.000	0.000	0.000	0.000
375	A	436	TRP	0	0.050	0.037	25.327	0.001	0.001	0.000	0.000	0.000	0.000
376	A	437	PRO	0	-0.021	-0.003	28.890	0.002	0.002	0.000	0.000	0.000	0.000
377	A	438	VAL	0	-0.033	-0.022	25.575	0.007	0.007	0.000	0.000	0.000	0.000
378	A	439	PRO	0	0.011	0.017	27.865	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	440	PRO	0	-0.011	0.005	27.271	0.003	0.003	0.000	0.000	0.000	0.000
380	A	441	THR	0	-0.024	-0.027	22.691	0.003	0.003	0.000	0.000	0.000	0.000
381	A	442	SER	0	-0.027	-0.025	23.750	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	443	GLN	0	0.018	0.005	26.011	0.003	0.003	0.000	0.000	0.000	0.000
383	A	444	PRO	0	0.016	0.021	28.814	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	445	HIS	1	0.749	0.839	25.983	0.006	0.006	0.000	0.000	0.000	0.000
385	A	446	ALA	0	0.011	0.015	29.885	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	447	VAL	0	-0.028	-0.013	25.395	0.003	0.003	0.000	0.000	0.000	0.000
387	A	448	SER	0	-0.053	-0.032	27.622	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	449	ALA	0	0.055	0.026	24.591	0.005	0.005	0.000	0.000	0.000	0.000
389	A	450	PRO	0	-0.045	-0.039	26.513	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	451	GLY	0	-0.011	0.003	26.930	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	452	LEU	0	-0.039	-0.001	21.720	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	453	VAL	0	-0.012	0.006	21.417	0.003	0.003	0.000	0.000	0.000	0.000
393	A	454	PRO	0	0.022	0.004	24.571	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	455	THR	0	0.033	0.039	23.079	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	456	VAL	0	-0.016	-0.015	24.405	0.006	0.006	0.000	0.000	0.000	0.000
396	A	457	VAL	0	0.005	0.020	25.068	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	458	VAL	0	-0.026	-0.015	25.943	0.002	0.002	0.000	0.000	0.000	0.000
398	A	459	SER	0	-0.007	-0.010	28.200	0.001	0.001	0.000	0.000	0.000	0.000
399	A	460	THR	0	0.027	0.024	30.927	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	461	THR	0	-0.043	-0.055	33.278	0.003	0.003	0.000	0.000	0.000	0.000
401	A	462	HIS	0	-0.061	-0.024	36.725	0.006	0.006	0.000	0.000	0.000	0.000
402	A	463	ASP	-1	-0.764	-0.870	30.258	-0.069	-0.069	0.000	0.000	0.000	0.000
403	A	464	PRO	0	-0.020	-0.007	32.772	0.004	0.004	0.000	0.000	0.000	0.000
404	A	465	ALA	0	0.029	0.009	29.709	0.004	0.004	0.000	0.000	0.000	0.000
405	A	466	THR	0	-0.058	-0.036	27.518	0.002	0.002	0.000	0.000	0.000	0.000
406	A	467	PRO	0	0.035	0.025	30.872	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	468	TYR	0	-0.009	-0.011	33.728	0.003	0.003	0.000	0.000	0.000	0.000
408	A	469	LYS	1	0.862	0.900	34.034	0.028	0.028	0.000	0.000	0.000	0.000
409	A	470	ALA	0	0.036	0.026	31.068	0.001	0.001	0.000	0.000	0.000	0.000
410	A	471	GLY	0	0.055	0.017	30.110	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	472	VAL	0	-0.009	-0.007	31.168	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	473	ASP	-1	-0.818	-0.883	33.164	-0.031	-0.031	0.000	0.000	0.000	0.000
413	A	474	LEU	0	0.016	0.011	25.294	0.002	0.002	0.000	0.000	0.000	0.000
414	A	475	ALA	0	0.008	0.003	29.298	0.000	0.000	0.000	0.000	0.000	0.000
415	A	476	ASN	0	-0.046	-0.039	30.523	0.003	0.003	0.000	0.000	0.000	0.000
416	A	477	GLN	0	-0.050	-0.029	29.940	0.005	0.005	0.000	0.000	0.000	0.000
417	A	478	LEU	0	0.025	0.003	24.907	0.003	0.003	0.000	0.000	0.000	0.000
418	A	479	ARG	1	0.792	0.905	28.378	0.027	0.027	0.000	0.000	0.000	0.000
419	A	480	GLY	0	0.013	0.029	28.347	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	481	SER	0	-0.023	-0.025	29.091	0.005	0.005	0.000	0.000	0.000	0.000
421	A	482	LEU	0	-0.042	-0.015	29.414	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	483	LEU	0	-0.053	-0.019	28.733	0.001	0.001	0.000	0.000	0.000	0.000
423	A	484	THR	0	-0.033	-0.010	31.425	0.001	0.001	0.000	0.000	0.000	0.000
424	A	485	PHE	0	0.030	0.017	32.050	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	486	ASP	-1	-0.876	-0.926	34.003	-0.050	-0.050	0.000	0.000	0.000	0.000
426	A	487	GLY	0	0.041	0.023	36.441	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	488	THR	0	-0.068	-0.028	36.712	0.004	0.004	0.000	0.000	0.000	0.000
428	A	489	GLN	0	0.015	-0.005	30.054	0.003	0.003	0.000	0.000	0.000	0.000
429	A	490	HIS	0	-0.049	-0.018	26.829	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	491	THR	0	-0.075	-0.018	24.645	-0.011	-0.011	0.000	0.000	0.000	0.000
431	A	492	VAL	0	0.009	-0.010	26.712	0.005	0.005	0.000	0.000	0.000	0.000
432	A	493	VAL	0	-0.016	-0.005	22.650	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	494	PHE	0	-0.028	-0.026	19.438	-0.011	-0.011	0.000	0.000	0.000	0.000
434	A	495	GLN	0	-0.044	-0.009	23.998	0.000	0.000	0.000	0.000	0.000	0.000
435	A	496	GLY	0	0.035	0.024	26.581	0.007	0.007	0.000	0.000	0.000	0.000
436	A	497	ASP	-1	-0.769	-0.850	29.342	-0.086	-0.086	0.000	0.000	0.000	0.000
437	A	498	SER	0	0.044	0.004	30.078	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	520	CYS	0	-0.093	-0.034	31.266	0.000	0.000	0.000	0.000	0.000	0.000
439	A	500	ILE	0	0.015	-0.010	27.570	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	501	ASP	-1	-0.752	-0.888	26.126	-0.149	-0.149	0.000	0.000	0.000	0.000
441	A	502	GLU	-1	-0.860	-0.860	26.716	-0.135	-0.135	0.000	0.000	0.000	0.000
442	A	503	TYR	0	0.005	-0.016	28.409	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	504	VAL	0	0.022	0.014	22.861	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	505	THR	0	-0.034	-0.032	23.910	-0.017	-0.017	0.000	0.000	0.000	0.000
445	A	506	ALA	0	-0.024	-0.014	24.734	-0.008	-0.008	0.000	0.000	0.000	0.000
446	A	507	TYR	0	-0.026	-0.033	22.115	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	508	LEU	0	0.006	0.007	18.713	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	509	ILE	0	-0.013	-0.004	21.066	-0.014	-0.014	0.000	0.000	0.000	0.000
449	A	510	GLY	0	-0.002	-0.007	23.053	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	511	GLY	0	0.015	0.016	24.529	0.011	0.011	0.000	0.000	0.000	0.000
451	A	512	THR	0	-0.077	-0.039	25.636	0.012	0.012	0.000	0.000	0.000	0.000
452	A	513	THR	0	0.004	0.011	27.515	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	514	PRO	0	-0.001	0.000	28.676	0.004	0.004	0.000	0.000	0.000	0.000
454	A	515	PRO	0	0.007	0.023	31.911	0.004	0.004	0.000	0.000	0.000	0.000
455	A	516	SER	0	0.013	-0.010	35.438	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	517	GLY	0	0.010	0.008	36.645	0.002	0.002	0.000	0.000	0.000	0.000
457	A	518	ALA	0	-0.004	0.003	34.049	0.001	0.001	0.000	0.000	0.000	0.000
458	A	519	LYS	1	0.916	0.951	35.369	0.052	0.052	0.000	0.000	0.000	0.000

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