FMO DATABASE

FMODB ID: 1642Z

Calculation Name: 2JDQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JDQ

Chain ID: A

ChEMBL ID:

UniProt ID: P52294

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	424
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6785858.492688
FMO2-HF: Nuclear repulsion	6620053.480704
FMO2-HF: Total energy	-165805.011984
FMO2-MP2: Total energy	-166284.806014

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:84:THR)

Summations of interaction energy for fragment #1(A:84:THR)

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.
-2.99	1.279	6.109	-3.194	-7.183	-0.017

Interaction energy analysis for fragmet #1(A:84:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.009

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	86	ASP	-1	-0.740	-0.866	2.280	-8.458	-5.714	2.066	-1.790	-3.019	-0.012
4	A	87	MET	0	-0.026	0.000	2.452	-2.426	-1.399	4.043	-1.348	-3.722	-0.005
5	A	88	ILE	0	0.026	0.016	4.024	1.302	1.583	0.002	-0.043	-0.240	0.000
6	A	89	GLU	-1	-0.875	-0.937	6.108	-0.660	-0.660	0.000	0.000	0.000	0.000
7	A	90	MET	0	-0.065	-0.027	6.802	0.376	0.376	0.000	0.000	0.000	0.000
8	A	91	ILE	0	0.016	0.040	8.056	0.342	0.342	0.000	0.000	0.000	0.000
9	A	92	PHE	0	-0.003	-0.002	9.896	0.286	0.286	0.000	0.000	0.000	0.000
10	A	93	SER	0	-0.067	-0.032	11.291	0.243	0.243	0.000	0.000	0.000	0.000
11	A	94	LYS	1	0.969	0.963	13.096	0.435	0.435	0.000	0.000	0.000	0.000
12	A	95	SER	0	0.013	0.011	14.206	0.058	0.058	0.000	0.000	0.000	0.000
13	A	96	PRO	0	0.032	0.002	15.055	-0.101	-0.101	0.000	0.000	0.000	0.000
14	A	97	GLU	-1	-0.839	-0.924	14.860	-0.700	-0.700	0.000	0.000	0.000	0.000
15	A	98	GLN	0	0.002	0.017	10.535	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	99	GLN	0	0.011	0.018	10.489	-0.230	-0.230	0.000	0.000	0.000	0.000
17	A	100	LEU	0	0.040	0.030	11.628	-0.134	-0.134	0.000	0.000	0.000	0.000
18	A	101	SER	0	-0.013	-0.007	9.101	-0.210	-0.210	0.000	0.000	0.000	0.000
19	A	102	ALA	0	-0.006	-0.012	6.898	-0.353	-0.353	0.000	0.000	0.000	0.000
20	A	103	THR	0	-0.001	-0.014	7.774	-0.264	-0.264	0.000	0.000	0.000	0.000
21	A	104	GLN	0	-0.015	-0.004	10.505	0.019	0.019	0.000	0.000	0.000	0.000
22	A	105	LYS	1	0.763	0.869	4.258	3.942	4.091	-0.001	-0.012	-0.136	0.000
23	A	106	PHE	0	0.061	0.013	5.944	-0.097	-0.097	0.000	0.000	0.000	0.000
24	A	107	ARG	1	0.862	0.905	8.349	1.066	1.066	0.000	0.000	0.000	0.000
25	A	108	LYS	1	0.848	0.923	9.020	1.405	1.405	0.000	0.000	0.000	0.000
26	A	109	LEU	0	-0.047	-0.017	4.480	0.160	0.228	-0.001	-0.001	-0.066	0.000
27	A	110	LEU	0	0.019	0.003	9.023	0.248	0.248	0.000	0.000	0.000	0.000
28	A	111	SER	0	-0.008	-0.007	12.233	0.121	0.121	0.000	0.000	0.000	0.000
29	A	112	LYS	1	0.886	0.956	9.547	0.435	0.435	0.000	0.000	0.000	0.000
30	A	113	GLU	-1	-0.880	-0.943	14.313	-0.126	-0.126	0.000	0.000	0.000	0.000
31	A	114	PRO	0	-0.063	-0.025	15.795	0.016	0.016	0.000	0.000	0.000	0.000
32	A	115	ASN	0	-0.031	-0.023	16.560	0.024	0.024	0.000	0.000	0.000	0.000
33	A	116	PRO	0	0.047	0.041	13.644	0.051	0.051	0.000	0.000	0.000	0.000
34	A	117	PRO	0	0.041	0.032	9.330	0.007	0.007	0.000	0.000	0.000	0.000
35	A	118	ILE	0	-0.005	-0.011	10.600	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	119	ASP	-1	-0.822	-0.913	12.186	0.047	0.047	0.000	0.000	0.000	0.000
37	A	120	GLU	-1	-0.942	-0.949	7.727	0.977	0.977	0.000	0.000	0.000	0.000
38	A	121	VAL	0	-0.037	-0.017	7.641	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	122	ILE	0	-0.051	-0.025	9.075	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	123	SER	0	-0.057	-0.043	10.900	0.040	0.040	0.000	0.000	0.000	0.000
41	A	124	THR	0	-0.020	-0.001	6.368	0.156	0.156	0.000	0.000	0.000	0.000
42	A	125	PRO	0	0.015	0.004	9.075	-0.181	-0.181	0.000	0.000	0.000	0.000
43	A	126	GLY	0	0.009	-0.005	11.510	-0.116	-0.116	0.000	0.000	0.000	0.000
44	A	127	VAL	0	-0.006	0.001	7.993	-0.057	-0.057	0.000	0.000	0.000	0.000
45	A	128	VAL	0	0.045	0.021	11.390	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	129	ALA	0	0.028	0.007	14.148	0.001	0.001	0.000	0.000	0.000	0.000
47	A	130	ARG	1	0.779	0.880	12.837	0.759	0.759	0.000	0.000	0.000	0.000
48	A	131	PHE	0	0.060	0.021	9.946	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	132	VAL	0	0.037	0.015	15.649	0.035	0.035	0.000	0.000	0.000	0.000
50	A	133	GLU	-1	-0.925	-0.941	17.884	-0.480	-0.480	0.000	0.000	0.000	0.000
51	A	134	PHE	0	-0.026	-0.031	12.635	0.024	0.024	0.000	0.000	0.000	0.000
52	A	135	LEU	0	0.004	0.020	18.446	0.021	0.021	0.000	0.000	0.000	0.000
53	A	136	LYS	1	0.953	0.987	21.196	0.330	0.330	0.000	0.000	0.000	0.000
54	A	137	ARG	1	0.841	0.927	17.621	0.581	0.581	0.000	0.000	0.000	0.000
55	A	138	LYS	1	0.902	0.915	22.818	0.219	0.219	0.000	0.000	0.000	0.000
56	A	139	GLU	-1	-0.897	-0.932	24.982	-0.279	-0.279	0.000	0.000	0.000	0.000
57	A	140	ASN	0	-0.065	-0.035	19.770	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	141	CYS	0	0.106	0.062	21.333	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	142	THR	0	-0.006	0.001	17.923	0.002	0.002	0.000	0.000	0.000	0.000
60	A	143	LEU	0	0.002	0.003	14.566	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	144	GLN	0	0.017	0.013	17.287	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	145	PHE	0	0.023	0.018	19.711	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	146	GLU	-1	-0.767	-0.853	14.104	-0.931	-0.931	0.000	0.000	0.000	0.000
64	A	147	SER	0	-0.007	-0.024	15.297	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	148	ALA	0	0.036	0.018	16.296	0.027	0.027	0.000	0.000	0.000	0.000
66	A	149	TRP	0	-0.005	0.016	17.001	0.013	0.013	0.000	0.000	0.000	0.000
67	A	150	VAL	0	-0.039	-0.017	12.465	0.031	0.031	0.000	0.000	0.000	0.000
68	A	151	LEU	0	-0.002	-0.015	15.255	0.061	0.061	0.000	0.000	0.000	0.000
69	A	152	THR	0	0.001	-0.003	17.499	0.066	0.066	0.000	0.000	0.000	0.000
70	A	153	ASN	0	-0.022	-0.033	15.964	0.058	0.058	0.000	0.000	0.000	0.000
71	A	154	ILE	0	-0.043	-0.020	12.951	0.035	0.035	0.000	0.000	0.000	0.000
72	A	155	ALA	0	-0.012	-0.001	16.739	0.050	0.050	0.000	0.000	0.000	0.000
73	A	156	SER	0	-0.052	-0.014	19.575	0.018	0.018	0.000	0.000	0.000	0.000
74	A	157	GLY	0	0.041	0.012	19.983	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	158	ASN	0	-0.036	-0.010	19.558	0.006	0.006	0.000	0.000	0.000	0.000
76	A	159	SER	0	0.053	-0.006	21.887	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	160	LEU	0	-0.114	-0.063	21.129	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	161	GLN	0	0.022	0.001	16.912	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	162	THR	0	0.071	0.023	19.114	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	163	ARG	1	0.933	0.979	21.527	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	164	ILE	0	0.036	0.026	16.474	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	165	VAL	0	-0.002	0.002	18.263	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	166	ILE	0	0.011	0.004	20.272	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	167	GLN	0	-0.038	-0.027	21.889	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	168	ALA	0	-0.034	-0.007	19.035	0.002	0.002	0.000	0.000	0.000	0.000
86	A	169	GLY	0	-0.002	-0.004	21.096	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	170	ALA	0	-0.015	-0.009	21.265	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	171	VAL	0	0.027	0.022	23.298	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	172	PRO	0	0.052	0.009	26.619	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	173	ILE	0	-0.002	0.012	23.692	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	174	PHE	0	0.018	-0.011	20.781	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	175	ILE	0	0.019	0.008	26.567	0.001	0.001	0.000	0.000	0.000	0.000
93	A	176	GLU	-1	-0.884	-0.925	28.566	-0.220	-0.220	0.000	0.000	0.000	0.000
94	A	177	LEU	0	-0.053	-0.023	23.896	0.001	0.001	0.000	0.000	0.000	0.000
95	A	178	LEU	0	0.012	0.013	28.243	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	179	SER	0	-0.036	-0.015	30.941	0.013	0.013	0.000	0.000	0.000	0.000
97	A	180	SER	0	-0.050	-0.021	27.055	0.003	0.003	0.000	0.000	0.000	0.000
98	A	181	GLU	-1	-0.924	-0.960	30.121	-0.198	-0.198	0.000	0.000	0.000	0.000
99	A	182	PHE	0	-0.016	-0.015	26.072	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	183	GLU	-1	-0.827	-0.915	28.276	-0.215	-0.215	0.000	0.000	0.000	0.000
101	A	184	ASP	-1	-0.816	-0.898	23.975	-0.308	-0.308	0.000	0.000	0.000	0.000
102	A	185	VAL	0	-0.053	-0.028	22.998	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	186	GLN	0	0.010	0.017	25.040	0.006	0.006	0.000	0.000	0.000	0.000
104	A	187	GLU	-1	-0.735	-0.860	26.881	-0.216	-0.216	0.000	0.000	0.000	0.000
105	A	188	GLN	0	-0.048	-0.034	20.899	0.005	0.005	0.000	0.000	0.000	0.000
106	A	189	ALA	0	-0.007	0.004	24.069	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	190	VAL	0	-0.003	0.000	25.771	0.016	0.016	0.000	0.000	0.000	0.000
108	A	191	TRP	0	0.007	0.008	22.790	0.002	0.002	0.000	0.000	0.000	0.000
109	A	192	ALA	0	-0.006	0.000	22.594	0.015	0.015	0.000	0.000	0.000	0.000
110	A	193	LEU	0	-0.015	-0.016	23.996	0.020	0.020	0.000	0.000	0.000	0.000
111	A	194	GLY	0	0.021	0.013	27.283	0.019	0.019	0.000	0.000	0.000	0.000
112	A	195	ASN	0	-0.037	-0.022	22.066	0.032	0.032	0.000	0.000	0.000	0.000
113	A	196	ILE	0	-0.027	-0.014	23.144	0.018	0.018	0.000	0.000	0.000	0.000
114	A	197	ALA	0	-0.020	-0.019	26.257	0.016	0.016	0.000	0.000	0.000	0.000
115	A	198	GLY	0	0.004	0.001	28.579	0.011	0.011	0.000	0.000	0.000	0.000
116	A	199	ASP	-1	-0.823	-0.849	26.215	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	200	SER	0	-0.044	-0.056	28.168	0.014	0.014	0.000	0.000	0.000	0.000
118	A	201	THR	0	0.011	0.005	31.420	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	202	MET	0	0.010	0.010	31.166	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	203	CYS	0	-0.063	-0.037	27.703	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	204	ARG	1	0.776	0.863	30.270	0.047	0.047	0.000	0.000	0.000	0.000
122	A	205	ASP	-1	-0.790	-0.876	32.891	-0.066	-0.066	0.000	0.000	0.000	0.000
123	A	206	TYR	0	0.004	0.003	27.610	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	207	VAL	0	0.010	-0.002	29.169	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	208	LEU	0	-0.030	-0.009	31.906	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	209	ASP	-1	-0.825	-0.907	35.741	-0.075	-0.075	0.000	0.000	0.000	0.000
127	A	210	CYS	0	-0.122	-0.052	31.542	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	211	ASN	0	-0.070	-0.045	33.801	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	212	ILE	0	0.034	0.021	31.186	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	213	LEU	0	0.018	0.017	34.439	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	214	PRO	0	0.017	0.004	37.669	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	215	PRO	0	0.028	0.016	34.506	0.000	0.000	0.000	0.000	0.000	0.000
133	A	216	LEU	0	0.003	0.001	33.076	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	217	LEU	0	-0.002	-0.013	35.656	0.001	0.001	0.000	0.000	0.000	0.000
135	A	218	GLN	0	-0.005	0.004	37.856	0.005	0.005	0.000	0.000	0.000	0.000
136	A	219	LEU	0	-0.019	-0.010	32.338	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	220	PHE	0	-0.009	-0.009	36.772	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	221	SER	0	-0.059	-0.017	39.768	0.007	0.007	0.000	0.000	0.000	0.000
139	A	222	LYS	1	0.848	0.917	33.651	0.181	0.181	0.000	0.000	0.000	0.000
140	A	223	GLN	0	-0.008	-0.003	39.678	0.000	0.000	0.000	0.000	0.000	0.000
141	A	224	ASN	0	0.012	0.002	34.513	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	225	ARG	1	0.761	0.865	26.875	0.257	0.257	0.000	0.000	0.000	0.000
143	A	226	LEU	0	0.014	-0.002	34.438	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	227	THR	0	-0.016	-0.019	29.284	0.009	0.009	0.000	0.000	0.000	0.000
145	A	228	MET	0	0.010	0.033	30.206	0.002	0.002	0.000	0.000	0.000	0.000
146	A	229	THR	0	-0.030	-0.009	31.860	0.007	0.007	0.000	0.000	0.000	0.000
147	A	230	ARG	1	0.766	0.839	32.325	0.128	0.128	0.000	0.000	0.000	0.000
148	A	231	ASN	0	-0.011	-0.017	27.199	0.009	0.009	0.000	0.000	0.000	0.000
149	A	232	ALA	0	0.001	0.001	30.972	0.003	0.003	0.000	0.000	0.000	0.000
150	A	233	VAL	0	-0.003	-0.009	33.625	0.007	0.007	0.000	0.000	0.000	0.000
151	A	234	TRP	0	0.014	0.026	27.397	0.003	0.003	0.000	0.000	0.000	0.000
152	A	235	ALA	0	0.011	0.011	30.647	0.008	0.008	0.000	0.000	0.000	0.000
153	A	236	LEU	0	0.005	-0.004	32.220	0.007	0.007	0.000	0.000	0.000	0.000
154	A	237	SER	0	-0.037	-0.032	34.636	0.011	0.011	0.000	0.000	0.000	0.000
155	A	238	ASN	0	-0.009	-0.018	30.182	0.019	0.019	0.000	0.000	0.000	0.000
156	A	239	LEU	0	-0.005	0.003	33.171	0.006	0.006	0.000	0.000	0.000	0.000
157	A	240	CYS	0	-0.066	-0.023	35.779	0.006	0.006	0.000	0.000	0.000	0.000
158	A	241	ARG	1	0.895	0.971	33.478	0.080	0.080	0.000	0.000	0.000	0.000
159	A	242	GLY	0	0.025	0.010	37.465	0.000	0.000	0.000	0.000	0.000	0.000
160	A	243	LYS	1	0.838	0.885	38.412	0.027	0.027	0.000	0.000	0.000	0.000
161	A	244	SER	0	-0.011	0.008	39.760	0.002	0.002	0.000	0.000	0.000	0.000
162	A	245	PRO	0	0.035	0.022	39.195	0.002	0.002	0.000	0.000	0.000	0.000
163	A	246	PRO	0	0.018	-0.005	39.941	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	247	PRO	0	0.023	0.035	38.643	0.001	0.001	0.000	0.000	0.000	0.000
165	A	248	GLU	-1	-0.845	-0.928	40.411	-0.055	-0.055	0.000	0.000	0.000	0.000
166	A	249	PHE	0	0.052	0.019	42.908	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	250	ALA	0	0.017	0.019	45.137	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	251	LYS	1	0.767	0.872	39.616	0.064	0.064	0.000	0.000	0.000	0.000
169	A	252	VAL	0	0.026	0.003	39.662	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	253	SER	0	0.015	0.004	41.958	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	254	PRO	0	0.013	0.005	43.942	0.000	0.000	0.000	0.000	0.000	0.000
172	A	255	CYS	0	-0.048	-0.023	41.437	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	256	LEU	0	0.027	0.016	43.406	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	257	ASN	0	-0.031	-0.021	46.408	0.003	0.003	0.000	0.000	0.000	0.000
175	A	258	VAL	0	-0.022	-0.003	41.386	0.000	0.000	0.000	0.000	0.000	0.000
176	A	259	LEU	0	-0.004	-0.021	40.995	0.000	0.000	0.000	0.000	0.000	0.000
177	A	260	SER	0	-0.001	-0.004	44.330	0.001	0.001	0.000	0.000	0.000	0.000
178	A	261	TRP	0	0.010	0.000	42.165	0.001	0.001	0.000	0.000	0.000	0.000
179	A	262	LEU	0	0.014	0.004	40.545	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	263	LEU	0	-0.008	0.007	44.147	0.000	0.000	0.000	0.000	0.000	0.000
181	A	264	PHE	0	-0.030	-0.018	46.506	0.005	0.005	0.000	0.000	0.000	0.000
182	A	265	VAL	0	-0.032	0.005	41.002	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	266	SER	0	0.011	-0.010	43.985	0.001	0.001	0.000	0.000	0.000	0.000
184	A	267	ASP	-1	-0.775	-0.865	37.199	-0.109	-0.109	0.000	0.000	0.000	0.000
185	A	268	THR	0	0.017	-0.001	38.884	0.001	0.001	0.000	0.000	0.000	0.000
186	A	269	ASP	-1	-0.841	-0.909	33.695	-0.108	-0.108	0.000	0.000	0.000	0.000
187	A	270	VAL	0	0.010	0.004	36.960	0.001	0.001	0.000	0.000	0.000	0.000
188	A	271	LEU	0	-0.002	0.004	38.558	0.004	0.004	0.000	0.000	0.000	0.000
189	A	272	ALA	0	0.005	0.009	38.281	0.004	0.004	0.000	0.000	0.000	0.000
190	A	273	ASP	-1	-0.846	-0.937	34.657	-0.094	-0.094	0.000	0.000	0.000	0.000
191	A	274	ALA	0	-0.007	0.002	38.240	0.002	0.002	0.000	0.000	0.000	0.000
192	A	275	CYS	0	-0.024	-0.012	41.242	0.005	0.005	0.000	0.000	0.000	0.000
193	A	276	TRP	0	-0.025	-0.011	38.215	0.009	0.009	0.000	0.000	0.000	0.000
194	A	277	ALA	0	0.022	0.020	39.469	0.004	0.004	0.000	0.000	0.000	0.000
195	A	278	LEU	0	0.021	0.008	40.899	0.004	0.004	0.000	0.000	0.000	0.000
196	A	279	SER	0	-0.074	-0.024	42.504	0.005	0.005	0.000	0.000	0.000	0.000
197	A	280	TYR	0	-0.001	-0.017	37.792	0.006	0.006	0.000	0.000	0.000	0.000
198	A	281	LEU	0	-0.029	-0.019	42.533	0.003	0.003	0.000	0.000	0.000	0.000
199	A	282	SER	0	0.015	-0.020	44.993	0.003	0.003	0.000	0.000	0.000	0.000
200	A	283	ASP	-1	-0.824	-0.883	45.145	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	284	GLY	0	-0.024	-0.021	46.764	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	285	PRO	0	0.016	0.019	49.479	0.001	0.001	0.000	0.000	0.000	0.000
203	A	286	ASN	0	0.045	-0.001	52.790	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	287	ASP	-1	-0.856	-0.910	52.216	-0.038	-0.038	0.000	0.000	0.000	0.000
205	A	288	LYS	1	0.836	0.910	45.235	0.041	0.041	0.000	0.000	0.000	0.000
206	A	289	ILE	0	-0.005	0.007	50.875	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	290	GLN	0	-0.083	-0.046	52.861	0.001	0.001	0.000	0.000	0.000	0.000
208	A	291	ALA	0	0.025	0.019	50.758	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	292	VAL	0	-0.032	-0.022	48.408	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	293	ILE	0	-0.011	-0.019	51.064	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	294	ASP	-1	-0.868	-0.919	54.200	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	295	ALA	0	-0.045	-0.007	50.158	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	296	GLY	0	-0.001	0.001	51.975	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	297	VAL	0	-0.020	-0.014	48.522	0.001	0.001	0.000	0.000	0.000	0.000
215	A	298	CYS	0	-0.007	0.014	51.409	0.000	0.000	0.000	0.000	0.000	0.000
216	A	299	ARG	1	0.946	0.976	53.717	0.042	0.042	0.000	0.000	0.000	0.000
217	A	300	ARG	1	0.831	0.907	48.865	0.059	0.059	0.000	0.000	0.000	0.000
218	A	301	LEU	0	0.022	0.004	47.525	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	302	VAL	0	0.012	0.006	50.554	0.001	0.001	0.000	0.000	0.000	0.000
220	A	303	GLU	-1	-0.864	-0.921	52.941	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	304	LEU	0	-0.032	-0.018	46.548	0.000	0.000	0.000	0.000	0.000	0.000
222	A	305	LEU	0	-0.030	-0.005	48.711	0.000	0.000	0.000	0.000	0.000	0.000
223	A	306	MET	0	-0.038	-0.013	50.888	0.003	0.003	0.000	0.000	0.000	0.000
224	A	307	HIS	0	0.018	0.017	43.551	0.002	0.002	0.000	0.000	0.000	0.000
225	A	308	ASN	0	-0.015	-0.014	46.361	0.005	0.005	0.000	0.000	0.000	0.000
226	A	309	ASP	-1	-0.773	-0.867	40.616	-0.060	-0.060	0.000	0.000	0.000	0.000
227	A	310	TYR	0	0.047	-0.002	43.041	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	311	LYS	1	0.812	0.887	36.898	0.065	0.065	0.000	0.000	0.000	0.000
229	A	312	VAL	0	0.004	0.010	40.725	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	313	VAL	0	0.006	0.009	43.254	0.001	0.001	0.000	0.000	0.000	0.000
231	A	314	SER	0	-0.021	-0.049	43.277	0.002	0.002	0.000	0.000	0.000	0.000
232	A	315	PRO	0	-0.037	-0.008	41.157	0.003	0.003	0.000	0.000	0.000	0.000
233	A	316	ALA	0	0.057	0.024	43.894	0.001	0.001	0.000	0.000	0.000	0.000
234	A	317	LEU	0	-0.016	-0.014	46.960	0.002	0.002	0.000	0.000	0.000	0.000
235	A	318	ARG	1	0.915	0.968	43.247	0.038	0.038	0.000	0.000	0.000	0.000
236	A	319	ALA	0	0.042	0.019	46.473	0.002	0.002	0.000	0.000	0.000	0.000
237	A	320	VAL	0	-0.021	-0.011	48.180	0.001	0.001	0.000	0.000	0.000	0.000
238	A	321	GLY	0	0.021	0.007	51.082	0.002	0.002	0.000	0.000	0.000	0.000
239	A	322	ASN	0	-0.002	-0.021	46.547	0.005	0.005	0.000	0.000	0.000	0.000
240	A	323	ILE	0	0.002	0.011	50.846	0.001	0.001	0.000	0.000	0.000	0.000
241	A	324	VAL	0	-0.067	-0.034	53.301	0.001	0.001	0.000	0.000	0.000	0.000
242	A	325	THR	0	-0.061	-0.044	52.765	0.002	0.002	0.000	0.000	0.000	0.000
243	A	326	GLY	0	0.022	0.021	55.578	0.001	0.001	0.000	0.000	0.000	0.000
244	A	327	ASP	-1	-0.820	-0.904	57.332	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	328	ASP	-1	-0.787	-0.893	61.076	-0.022	-0.022	0.000	0.000	0.000	0.000
246	A	329	ILE	0	-0.037	-0.010	62.560	0.000	0.000	0.000	0.000	0.000	0.000
247	A	330	GLN	0	-0.018	-0.033	56.883	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	331	THR	0	0.024	-0.001	58.610	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	332	GLN	0	0.007	0.001	60.102	0.000	0.000	0.000	0.000	0.000	0.000
250	A	333	VAL	0	-0.017	-0.005	57.625	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	334	ILE	0	0.024	0.017	54.494	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	335	LEU	0	0.008	0.002	58.394	0.000	0.000	0.000	0.000	0.000	0.000
253	A	336	ASN	0	-0.030	-0.007	61.744	0.001	0.001	0.000	0.000	0.000	0.000
254	A	337	CYS	0	-0.096	-0.048	57.604	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	338	SER	0	-0.004	-0.002	59.024	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	339	ALA	0	0.030	0.013	56.970	0.001	0.001	0.000	0.000	0.000	0.000
257	A	340	LEU	0	0.043	0.022	58.013	0.000	0.000	0.000	0.000	0.000	0.000
258	A	341	GLN	0	0.005	0.002	60.177	0.001	0.001	0.000	0.000	0.000	0.000
259	A	342	SER	0	0.020	0.001	55.056	0.001	0.001	0.000	0.000	0.000	0.000
260	A	343	LEU	0	-0.002	-0.002	54.619	0.000	0.000	0.000	0.000	0.000	0.000
261	A	344	LEU	0	0.023	0.015	56.882	0.001	0.001	0.000	0.000	0.000	0.000
262	A	345	HIS	0	-0.009	0.002	52.913	0.001	0.001	0.000	0.000	0.000	0.000
263	A	346	LEU	0	0.011	0.004	51.033	0.001	0.001	0.000	0.000	0.000	0.000
264	A	347	LEU	0	-0.001	-0.001	53.705	0.001	0.001	0.000	0.000	0.000	0.000
265	A	348	SER	0	-0.033	-0.013	56.175	0.003	0.003	0.000	0.000	0.000	0.000
266	A	349	SER	0	-0.016	0.002	49.656	0.000	0.000	0.000	0.000	0.000	0.000
267	A	350	PRO	0	0.021	0.002	49.283	0.002	0.002	0.000	0.000	0.000	0.000
268	A	351	LYS	1	0.836	0.940	43.040	0.034	0.034	0.000	0.000	0.000	0.000
269	A	352	GLU	-1	-0.730	-0.865	47.943	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	353	SER	0	-0.071	-0.059	45.600	0.000	0.000	0.000	0.000	0.000	0.000
271	A	354	ILE	0	-0.012	0.001	46.419	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	355	LYS	1	0.921	0.974	49.295	0.014	0.014	0.000	0.000	0.000	0.000
273	A	356	LYS	1	0.826	0.909	48.732	0.011	0.011	0.000	0.000	0.000	0.000
274	A	357	GLU	-1	-0.782	-0.848	46.185	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	358	ALA	0	0.040	0.028	50.595	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	359	CYS	0	-0.033	-0.018	53.803	0.001	0.001	0.000	0.000	0.000	0.000
277	A	360	TRP	0	-0.024	0.009	49.415	0.000	0.000	0.000	0.000	0.000	0.000
278	A	361	THR	0	0.021	0.011	52.596	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	362	ILE	0	-0.003	-0.018	54.930	0.000	0.000	0.000	0.000	0.000	0.000
280	A	363	SER	0	-0.060	-0.039	56.596	0.001	0.001	0.000	0.000	0.000	0.000
281	A	364	ASN	0	-0.019	-0.001	53.515	0.002	0.002	0.000	0.000	0.000	0.000
282	A	365	ILE	0	0.016	0.010	58.069	0.000	0.000	0.000	0.000	0.000	0.000
283	A	366	THR	0	-0.095	-0.066	60.725	0.000	0.000	0.000	0.000	0.000	0.000
284	A	367	ALA	0	0.003	0.008	61.125	0.001	0.001	0.000	0.000	0.000	0.000
285	A	368	GLY	0	0.024	0.038	63.097	0.000	0.000	0.000	0.000	0.000	0.000
286	A	369	ASN	0	-0.046	-0.055	64.693	0.002	0.002	0.000	0.000	0.000	0.000
287	A	370	ARG	1	0.869	0.904	68.338	0.012	0.012	0.000	0.000	0.000	0.000
288	A	371	ALA	0	0.014	0.026	70.306	0.000	0.000	0.000	0.000	0.000	0.000
289	A	372	GLN	0	-0.010	0.001	64.241	0.000	0.000	0.000	0.000	0.000	0.000
290	A	373	ILE	0	0.032	0.024	66.490	0.000	0.000	0.000	0.000	0.000	0.000
291	A	374	GLN	0	-0.034	-0.024	67.783	0.001	0.001	0.000	0.000	0.000	0.000
292	A	375	THR	0	-0.025	-0.022	65.900	0.000	0.000	0.000	0.000	0.000	0.000
293	A	376	VAL	0	-0.001	-0.006	63.481	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	377	ILE	0	-0.051	-0.020	65.888	0.001	0.001	0.000	0.000	0.000	0.000
295	A	378	ASP	-1	-0.854	-0.915	69.266	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	379	ALA	0	-0.071	-0.032	64.296	0.000	0.000	0.000	0.000	0.000	0.000
297	A	380	ASN	0	-0.033	-0.025	65.413	0.000	0.000	0.000	0.000	0.000	0.000
298	A	381	ILE	0	0.003	0.011	60.739	0.000	0.000	0.000	0.000	0.000	0.000
299	A	382	PHE	0	0.034	0.005	63.735	0.001	0.001	0.000	0.000	0.000	0.000
300	A	383	PRO	0	0.024	0.015	65.597	0.001	0.001	0.000	0.000	0.000	0.000
301	A	384	ALA	0	0.007	0.015	61.106	0.001	0.001	0.000	0.000	0.000	0.000
302	A	385	LEU	0	0.006	0.001	59.765	0.001	0.001	0.000	0.000	0.000	0.000
303	A	386	ILE	0	0.006	0.004	62.035	0.001	0.001	0.000	0.000	0.000	0.000
304	A	387	SER	0	0.000	0.012	62.907	0.001	0.001	0.000	0.000	0.000	0.000
305	A	388	ILE	0	0.007	0.005	57.173	0.001	0.001	0.000	0.000	0.000	0.000
306	A	389	LEU	0	0.023	-0.002	59.573	0.001	0.001	0.000	0.000	0.000	0.000
307	A	390	GLN	0	-0.059	-0.019	61.531	0.001	0.001	0.000	0.000	0.000	0.000
308	A	391	THR	0	-0.067	-0.042	59.893	0.001	0.001	0.000	0.000	0.000	0.000
309	A	392	ALA	0	-0.014	0.015	55.310	0.001	0.001	0.000	0.000	0.000	0.000
310	A	393	GLU	-1	-0.839	-0.919	49.371	0.001	0.001	0.000	0.000	0.000	0.000
311	A	394	PHE	0	0.033	0.008	51.966	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	395	ARG	1	0.916	0.949	44.959	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	396	THR	0	-0.029	-0.040	52.126	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	397	ARG	1	0.869	0.929	53.934	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	398	LYS	1	0.858	0.933	53.560	0.003	0.003	0.000	0.000	0.000	0.000
316	A	399	GLU	-1	-0.826	-0.910	52.713	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	400	ALA	0	0.026	0.010	56.103	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	401	ALA	0	0.000	-0.001	59.175	0.000	0.000	0.000	0.000	0.000	0.000
319	A	402	TRP	0	0.004	0.003	55.557	0.000	0.000	0.000	0.000	0.000	0.000
320	A	403	ALA	0	-0.009	0.004	59.608	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	404	ILE	0	-0.015	0.006	61.279	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	405	THR	0	0.006	-0.018	63.202	0.000	0.000	0.000	0.000	0.000	0.000
323	A	406	ASN	0	-0.008	-0.005	59.774	0.001	0.001	0.000	0.000	0.000	0.000
324	A	407	ALA	0	0.061	0.049	64.229	0.000	0.000	0.000	0.000	0.000	0.000
325	A	408	THR	0	-0.070	-0.066	66.826	0.000	0.000	0.000	0.000	0.000	0.000
326	A	409	SER	0	-0.079	-0.043	66.582	0.000	0.000	0.000	0.000	0.000	0.000
327	A	410	GLY	0	0.062	0.035	68.515	0.000	0.000	0.000	0.000	0.000	0.000
328	A	411	GLY	0	0.050	0.031	69.808	0.000	0.000	0.000	0.000	0.000	0.000
329	A	412	SER	0	-0.072	-0.073	71.878	0.000	0.000	0.000	0.000	0.000	0.000
330	A	413	ALA	0	0.056	0.016	75.436	0.000	0.000	0.000	0.000	0.000	0.000
331	A	414	GLU	-1	-0.800	-0.862	77.916	-0.010	-0.010	0.000	0.000	0.000	0.000
332	A	415	GLN	0	-0.022	-0.015	72.121	0.001	0.001	0.000	0.000	0.000	0.000
333	A	416	ILE	0	0.007	0.015	71.734	0.000	0.000	0.000	0.000	0.000	0.000
334	A	417	LYS	1	0.867	0.938	73.973	0.008	0.008	0.000	0.000	0.000	0.000
335	A	418	TYR	0	0.072	0.031	69.953	0.000	0.000	0.000	0.000	0.000	0.000
336	A	419	LEU	0	0.007	0.000	68.565	0.000	0.000	0.000	0.000	0.000	0.000
337	A	420	VAL	0	-0.024	-0.016	71.803	0.001	0.001	0.000	0.000	0.000	0.000
338	A	421	GLU	-1	-0.949	-0.978	74.287	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	422	LEU	0	-0.052	-0.021	69.407	0.000	0.000	0.000	0.000	0.000	0.000
340	A	423	GLY	0	0.013	0.010	70.858	0.000	0.000	0.000	0.000	0.000	0.000
341	A	424	CYS	0	-0.087	-0.052	68.252	0.001	0.001	0.000	0.000	0.000	0.000
342	A	425	ILE	0	0.075	0.029	68.783	0.000	0.000	0.000	0.000	0.000	0.000
343	A	426	LYS	1	0.829	0.915	69.565	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	427	PRO	0	-0.004	-0.012	64.914	0.001	0.001	0.000	0.000	0.000	0.000
345	A	428	LEU	0	-0.006	-0.002	65.325	0.001	0.001	0.000	0.000	0.000	0.000
346	A	429	CYS	0	0.003	-0.001	66.616	0.001	0.001	0.000	0.000	0.000	0.000
347	A	430	ASP	-1	-0.825	-0.894	65.430	0.003	0.003	0.000	0.000	0.000	0.000
348	A	431	LEU	0	-0.047	-0.023	60.419	0.001	0.001	0.000	0.000	0.000	0.000
349	A	432	LEU	0	-0.025	0.000	62.851	0.001	0.001	0.000	0.000	0.000	0.000
350	A	433	THR	0	-0.074	-0.042	64.277	0.001	0.001	0.000	0.000	0.000	0.000
351	A	434	VAL	0	-0.035	-0.009	57.954	0.001	0.001	0.000	0.000	0.000	0.000
352	A	435	MET	0	0.019	0.010	57.100	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	436	ASP	-1	-0.815	-0.934	55.235	0.004	0.004	0.000	0.000	0.000	0.000
354	A	437	SER	0	0.051	0.030	56.944	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	438	LYS	1	0.933	0.957	51.798	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	439	ILE	0	-0.005	0.009	57.219	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	440	VAL	0	0.037	0.032	59.062	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	441	GLN	0	0.030	0.008	60.781	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	442	VAL	0	-0.032	0.002	59.107	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	443	ALA	0	0.019	0.021	62.424	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	444	LEU	0	0.002	0.000	64.920	0.000	0.000	0.000	0.000	0.000	0.000
362	A	445	ASN	0	0.011	0.004	65.460	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	446	GLY	0	0.030	0.020	66.514	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	447	LEU	0	-0.007	-0.016	67.872	0.000	0.000	0.000	0.000	0.000	0.000
365	A	448	GLU	-1	-0.884	-0.923	69.726	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	449	ASN	0	-0.021	-0.023	67.730	0.000	0.000	0.000	0.000	0.000	0.000
367	A	450	ILE	0	0.010	0.006	70.628	0.000	0.000	0.000	0.000	0.000	0.000
368	A	451	LEU	0	0.027	0.016	73.885	0.000	0.000	0.000	0.000	0.000	0.000
369	A	452	ARG	1	0.888	0.945	71.230	0.007	0.007	0.000	0.000	0.000	0.000
370	A	453	LEU	0	-0.025	-0.015	74.459	0.000	0.000	0.000	0.000	0.000	0.000
371	A	454	GLY	0	0.045	0.016	78.098	0.000	0.000	0.000	0.000	0.000	0.000
372	A	455	GLU	-1	-0.823	-0.899	80.074	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	456	GLN	0	-0.025	-0.005	79.250	0.000	0.000	0.000	0.000	0.000	0.000
374	A	457	GLU	-1	-0.783	-0.878	81.436	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	458	ALA	0	0.013	0.016	84.012	0.000	0.000	0.000	0.000	0.000	0.000
376	A	459	LYS	1	0.755	0.871	84.718	0.004	0.004	0.000	0.000	0.000	0.000
377	A	460	ARG	1	0.776	0.866	81.844	0.008	0.008	0.000	0.000	0.000	0.000
378	A	461	ASN	0	-0.045	-0.026	86.447	0.000	0.000	0.000	0.000	0.000	0.000
379	A	462	GLY	0	-0.027	-0.009	89.873	0.000	0.000	0.000	0.000	0.000	0.000
380	A	463	THR	0	-0.006	-0.006	88.612	0.000	0.000	0.000	0.000	0.000	0.000
381	A	464	GLY	0	-0.005	0.007	88.690	0.000	0.000	0.000	0.000	0.000	0.000
382	A	465	ILE	0	-0.031	-0.015	85.966	0.000	0.000	0.000	0.000	0.000	0.000
383	A	466	ASN	0	-0.041	-0.045	79.587	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	467	PRO	0	-0.017	-0.006	81.358	0.000	0.000	0.000	0.000	0.000	0.000
385	A	468	TYR	0	0.021	-0.007	77.000	0.000	0.000	0.000	0.000	0.000	0.000
386	A	469	CYS	0	-0.013	0.006	77.867	0.000	0.000	0.000	0.000	0.000	0.000
387	A	470	ALA	0	0.106	0.059	78.912	0.000	0.000	0.000	0.000	0.000	0.000
388	A	471	LEU	0	-0.030	-0.012	76.800	0.000	0.000	0.000	0.000	0.000	0.000
389	A	472	ILE	0	0.011	-0.005	73.707	0.000	0.000	0.000	0.000	0.000	0.000
390	A	473	GLU	-1	-0.942	-0.979	75.187	0.002	0.002	0.000	0.000	0.000	0.000
391	A	474	GLU	-1	-0.934	-0.966	76.957	0.002	0.002	0.000	0.000	0.000	0.000
392	A	475	ALA	0	-0.070	-0.024	72.279	0.000	0.000	0.000	0.000	0.000	0.000
393	A	476	TYR	0	-0.030	-0.021	69.064	0.001	0.001	0.000	0.000	0.000	0.000
394	A	477	GLY	0	0.027	0.015	72.876	0.001	0.001	0.000	0.000	0.000	0.000
395	A	478	LEU	0	0.034	0.013	75.660	0.000	0.000	0.000	0.000	0.000	0.000
396	A	479	ASP	-1	-0.857	-0.933	75.925	0.007	0.007	0.000	0.000	0.000	0.000
397	A	480	LYS	1	0.876	0.942	69.862	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	481	ILE	0	-0.023	-0.002	74.722	0.000	0.000	0.000	0.000	0.000	0.000
399	A	482	GLU	-1	-0.889	-0.955	77.151	0.006	0.006	0.000	0.000	0.000	0.000
400	A	483	PHE	0	-0.083	-0.037	71.558	0.000	0.000	0.000	0.000	0.000	0.000
401	A	484	LEU	0	-0.004	-0.012	71.724	0.000	0.000	0.000	0.000	0.000	0.000
402	A	485	GLN	0	-0.023	-0.004	75.875	0.000	0.000	0.000	0.000	0.000	0.000
403	A	486	SER	0	-0.064	-0.029	78.842	0.000	0.000	0.000	0.000	0.000	0.000
404	A	487	HIS	0	-0.002	-0.014	78.141	0.000	0.000	0.000	0.000	0.000	0.000
405	A	488	GLU	-1	-0.800	-0.880	78.156	0.008	0.008	0.000	0.000	0.000	0.000
406	A	489	ASN	0	-0.056	-0.032	74.902	0.001	0.001	0.000	0.000	0.000	0.000
407	A	490	GLN	0	0.009	0.012	73.837	0.000	0.000	0.000	0.000	0.000	0.000
408	A	491	GLU	-1	-0.940	-0.975	73.600	0.008	0.008	0.000	0.000	0.000	0.000
409	A	492	ILE	0	-0.032	-0.018	73.000	0.001	0.001	0.000	0.000	0.000	0.000
410	A	493	TYR	0	-0.019	-0.015	67.727	0.001	0.001	0.000	0.000	0.000	0.000
411	A	494	GLN	0	-0.045	-0.016	68.896	0.000	0.000	0.000	0.000	0.000	0.000
412	A	495	LYS	1	0.825	0.902	69.805	-0.010	-0.010	0.000	0.000	0.000	0.000
413	A	496	ALA	0	-0.002	-0.003	68.157	0.001	0.001	0.000	0.000	0.000	0.000
414	A	497	PHE	0	0.014	-0.003	63.829	0.001	0.001	0.000	0.000	0.000	0.000
415	A	498	ASP	-1	-0.786	-0.873	65.416	0.010	0.010	0.000	0.000	0.000	0.000
416	A	499	LEU	0	-0.062	-0.029	66.729	0.001	0.001	0.000	0.000	0.000	0.000
417	A	500	ILE	0	-0.006	-0.010	61.990	0.001	0.001	0.000	0.000	0.000	0.000
418	A	501	GLU	-1	-0.817	-0.901	61.034	0.014	0.014	0.000	0.000	0.000	0.000
419	A	502	HIS	0	-0.081	-0.029	61.861	0.000	0.000	0.000	0.000	0.000	0.000
420	A	503	TYR	0	-0.093	-0.051	63.576	0.000	0.000	0.000	0.000	0.000	0.000
421	A	504	PHE	0	-0.078	-0.033	59.485	0.002	0.002	0.000	0.000	0.000	0.000
422	A	505	GLY	0	-0.002	0.019	57.825	0.001	0.001	0.000	0.000	0.000	0.000
423	A	506	THR	0	-0.046	-0.050	57.090	0.000	0.000	0.000	0.000	0.000	0.000
424	A	507	GLU	-1	-1.036	-1.008	52.715	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:84:THR)