FMO DATABASE

FMODB ID: N9L2Q

Calculation Name: 4TNM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TNM

Chain ID: A

ChEMBL ID:

UniProt ID: O04294

Base Structure: X-ray

Registration Date: 2023-06-22

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	421
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6585569.985136
FMO2-HF: Nuclear repulsion	6423011.726052
FMO2-HF: Total energy	-162558.259083
FMO2-MP2: Total energy	-163029.589266

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:78:PRO)

Summations of interaction energy for fragment #1(A:78:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.337	2.89	0.002	-1.38	-1.85	-0.003

Interaction energy analysis for fragmet #1(A:78:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.018

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	80	MET	0	-0.021	0.012	3.074	-1.422	1.384	-0.002	-1.313	-1.491	-0.003
4	A	81	VAL	0	0.067	0.027	4.666	0.324	0.381	-0.001	-0.012	-0.044	0.000
5	A	82	ALA	0	0.007	0.003	8.399	0.005	0.005	0.000	0.000	0.000	0.000
6	A	83	GLY	0	0.012	0.015	10.350	0.054	0.054	0.000	0.000	0.000	0.000
7	A	84	ILE	0	-0.027	-0.035	12.019	0.007	0.007	0.000	0.000	0.000	0.000
8	A	85	TRP	0	-0.037	-0.022	14.960	0.020	0.020	0.000	0.000	0.000	0.000
9	A	86	SER	0	0.015	-0.021	18.053	0.009	0.009	0.000	0.000	0.000	0.000
10	A	87	GLU	-1	-0.888	-0.945	15.050	-0.085	-0.085	0.000	0.000	0.000	0.000
11	A	88	ASP	-1	-0.917	-0.941	15.533	-0.220	-0.220	0.000	0.000	0.000	0.000
12	A	89	SER	0	0.012	0.012	15.085	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	90	ASN	0	-0.068	-0.047	17.130	0.028	0.028	0.000	0.000	0.000	0.000
14	A	91	SER	0	-0.048	-0.009	19.276	0.018	0.018	0.000	0.000	0.000	0.000
15	A	92	GLN	0	0.089	0.045	16.512	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	93	LEU	0	-0.024	-0.019	15.789	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	94	GLU	-1	-0.911	-0.954	14.981	-0.206	-0.206	0.000	0.000	0.000	0.000
18	A	95	ALA	0	0.027	0.010	11.772	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	96	THR	0	-0.024	-0.023	11.351	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	97	ASN	0	-0.050	-0.028	12.923	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	98	LEU	0	0.009	0.007	7.948	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	99	LEU	0	-0.007	0.001	8.199	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	100	ARG	1	0.916	0.963	9.296	0.159	0.159	0.000	0.000	0.000	0.000
24	A	101	LYS	1	0.891	0.938	9.134	0.281	0.281	0.000	0.000	0.000	0.000
25	A	102	LEU	0	-0.017	-0.018	3.533	-0.328	-0.046	0.006	-0.046	-0.243	0.000
26	A	103	LEU	0	-0.013	0.002	6.785	0.089	0.089	0.000	0.000	0.000	0.000
27	A	104	SER	0	-0.059	-0.024	9.637	0.025	0.025	0.000	0.000	0.000	0.000
28	A	105	ILE	0	-0.052	-0.016	5.423	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	106	GLU	-1	-0.922	-0.957	9.876	0.085	0.085	0.000	0.000	0.000	0.000
30	A	107	GLN	0	-0.026	-0.012	10.752	0.058	0.058	0.000	0.000	0.000	0.000
31	A	108	ASN	0	-0.044	-0.029	8.358	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	109	PRO	0	0.049	0.032	7.424	0.068	0.068	0.000	0.000	0.000	0.000
33	A	110	PRO	0	-0.008	0.019	4.414	-0.012	0.070	-0.001	-0.009	-0.072	0.000
34	A	111	ILE	0	0.047	0.010	7.112	0.027	0.027	0.000	0.000	0.000	0.000
35	A	112	ASN	0	0.053	0.022	10.552	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	113	GLU	-1	-0.894	-0.959	6.403	1.191	1.191	0.000	0.000	0.000	0.000
37	A	114	VAL	0	-0.006	0.000	8.623	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	115	VAL	0	-0.021	-0.014	10.519	-0.106	-0.106	0.000	0.000	0.000	0.000
39	A	116	GLN	0	-0.064	-0.019	11.258	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	117	SER	0	-0.072	-0.026	10.313	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	118	GLY	0	0.024	0.024	12.352	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	119	VAL	0	-0.020	-0.021	12.316	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	120	VAL	0	0.065	0.026	15.212	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	121	PRO	0	0.072	0.024	17.107	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	122	ARG	1	0.847	0.942	17.404	0.008	0.008	0.000	0.000	0.000	0.000
46	A	123	VAL	0	0.030	0.008	15.137	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	124	VAL	0	0.046	0.025	18.496	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	125	LYS	1	0.912	0.954	21.694	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	126	PHE	0	-0.048	-0.031	17.366	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	127	LEU	0	0.051	0.044	21.774	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	128	SER	0	-0.027	0.013	23.825	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	129	ARG	1	0.787	0.891	24.111	0.033	0.033	0.000	0.000	0.000	0.000
53	A	130	ASP	-1	-0.810	-0.903	26.651	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	131	ASP	-1	-0.880	-0.930	28.685	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	132	PHE	0	-0.034	-0.019	21.989	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	133	PRO	0	0.113	0.044	24.480	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	134	LYS	1	0.968	0.980	20.824	0.082	0.082	0.000	0.000	0.000	0.000
58	A	135	LEU	0	-0.018	0.009	18.505	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	136	GLN	0	-0.037	-0.030	19.905	0.000	0.000	0.000	0.000	0.000	0.000
60	A	137	PHE	0	-0.021	-0.005	19.857	0.005	0.005	0.000	0.000	0.000	0.000
61	A	138	GLU	-1	-0.839	-0.933	16.006	-0.110	-0.110	0.000	0.000	0.000	0.000
62	A	139	ALA	0	-0.020	-0.010	16.350	0.003	0.003	0.000	0.000	0.000	0.000
63	A	140	ALA	0	0.052	0.013	17.859	0.015	0.015	0.000	0.000	0.000	0.000
64	A	141	TRP	0	-0.010	0.017	16.700	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	142	ALA	0	-0.027	-0.026	13.640	0.009	0.009	0.000	0.000	0.000	0.000
66	A	143	LEU	0	-0.001	-0.003	14.777	0.028	0.028	0.000	0.000	0.000	0.000
67	A	144	THR	0	0.017	-0.002	17.474	0.012	0.012	0.000	0.000	0.000	0.000
68	A	145	ASN	0	-0.023	-0.024	13.078	0.006	0.006	0.000	0.000	0.000	0.000
69	A	146	ILE	0	-0.046	-0.015	13.492	0.016	0.016	0.000	0.000	0.000	0.000
70	A	147	ALA	0	0.002	0.002	15.774	0.011	0.011	0.000	0.000	0.000	0.000
71	A	148	SER	0	-0.045	-0.006	16.993	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	149	GLY	0	0.005	0.006	17.248	0.019	0.019	0.000	0.000	0.000	0.000
73	A	150	THR	0	-0.037	-0.034	18.063	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	151	SER	0	0.035	0.043	19.959	0.003	0.003	0.000	0.000	0.000	0.000
75	A	152	GLU	-1	-0.872	-0.953	20.206	0.171	0.171	0.000	0.000	0.000	0.000
76	A	153	ASN	0	-0.072	-0.017	14.226	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	154	THR	0	0.048	-0.011	18.385	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	155	ASN	0	-0.010	-0.025	20.735	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	156	VAL	0	0.022	0.018	17.907	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	157	ILE	0	-0.016	-0.009	18.375	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	158	ILE	0	-0.037	0.000	21.711	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	159	GLU	-1	-0.943	-0.970	24.355	0.096	0.096	0.000	0.000	0.000	0.000
83	A	160	SER	0	-0.132	-0.058	21.878	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	161	GLY	0	0.002	-0.001	24.004	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	162	ALA	0	0.012	-0.005	23.067	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	163	VAL	0	0.020	0.010	25.122	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	164	PRO	0	0.041	0.004	27.419	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	165	ILE	0	-0.005	0.005	25.862	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	166	PHE	0	0.029	-0.009	21.472	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	167	ILE	0	0.014	0.021	27.583	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	168	GLN	0	-0.010	-0.007	31.116	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	169	LEU	0	0.000	0.001	25.615	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	170	LEU	0	-0.022	-0.007	29.837	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	171	SER	0	-0.049	-0.021	31.882	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	172	SER	0	0.000	0.021	29.992	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	173	ALA	0	0.040	0.012	32.419	0.000	0.000	0.000	0.000	0.000	0.000
97	A	174	SER	0	-0.019	-0.007	27.256	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	175	GLU	-1	-0.871	-0.957	29.953	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	176	ASP	-1	-0.883	-0.943	24.894	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	177	VAL	0	-0.059	-0.032	25.070	0.001	0.001	0.000	0.000	0.000	0.000
101	A	178	ARG	1	0.867	0.948	26.318	0.017	0.017	0.000	0.000	0.000	0.000
102	A	179	GLU	-1	-0.760	-0.880	26.841	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	180	GLN	0	-0.040	-0.008	20.436	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	181	ALA	0	-0.031	-0.022	24.067	0.006	0.006	0.000	0.000	0.000	0.000
105	A	182	VAL	0	0.013	0.001	26.210	0.006	0.006	0.000	0.000	0.000	0.000
106	A	183	TRP	0	0.005	0.019	20.470	0.000	0.000	0.000	0.000	0.000	0.000
107	A	184	ALA	0	-0.006	-0.009	22.588	0.007	0.007	0.000	0.000	0.000	0.000
108	A	185	LEU	0	-0.001	-0.010	23.487	0.009	0.009	0.000	0.000	0.000	0.000
109	A	186	GLY	0	0.015	0.016	26.555	0.003	0.003	0.000	0.000	0.000	0.000
110	A	187	ASN	0	-0.026	-0.020	20.088	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	188	VAL	0	-0.015	0.000	23.680	0.007	0.007	0.000	0.000	0.000	0.000
112	A	189	ALA	0	-0.024	-0.015	25.288	0.004	0.004	0.000	0.000	0.000	0.000
113	A	190	GLY	0	0.020	0.019	27.505	0.000	0.000	0.000	0.000	0.000	0.000
114	A	191	ASP	-1	-0.823	-0.904	23.593	0.095	0.095	0.000	0.000	0.000	0.000
115	A	192	SER	0	-0.041	-0.044	26.030	0.002	0.002	0.000	0.000	0.000	0.000
116	A	193	PRO	0	0.013	0.003	29.215	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	194	LYS	1	0.953	0.984	30.006	-0.070	-0.070	0.000	0.000	0.000	0.000
118	A	195	CYS	0	0.013	0.025	27.058	0.000	0.000	0.000	0.000	0.000	0.000
119	A	196	ARG	1	0.769	0.879	29.546	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	197	ASP	-1	-0.820	-0.918	31.929	0.035	0.035	0.000	0.000	0.000	0.000
121	A	198	LEU	0	-0.017	0.010	29.128	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	199	VAL	0	0.003	0.010	29.212	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	200	LEU	0	-0.013	-0.014	32.015	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	201	SER	0	-0.107	-0.059	34.786	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	202	TYR	0	-0.032	-0.021	31.652	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	203	GLY	0	-0.023	0.000	35.563	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	204	ALA	0	0.013	-0.003	32.640	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	205	MET	0	0.008	0.004	34.623	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	206	THR	0	0.000	0.000	37.207	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	207	PRO	0	0.009	0.011	34.911	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	208	LEU	0	0.004	0.019	32.354	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	209	LEU	0	-0.001	-0.004	35.305	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	210	SER	0	-0.048	-0.031	38.209	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	211	GLN	0	-0.020	-0.017	33.765	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	212	PHE	0	-0.014	0.015	35.779	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	213	ASN	0	-0.048	-0.044	39.080	0.000	0.000	0.000	0.000	0.000	0.000
137	A	214	GLU	-1	-0.908	-0.950	40.840	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	215	ASN	0	-0.045	-0.026	39.837	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	216	THR	0	-0.037	-0.007	35.497	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	217	LYS	1	0.961	0.988	32.993	0.021	0.021	0.000	0.000	0.000	0.000
141	A	218	LEU	0	0.031	0.008	33.370	0.001	0.001	0.000	0.000	0.000	0.000
142	A	219	SER	0	-0.025	-0.036	28.772	0.002	0.002	0.000	0.000	0.000	0.000
143	A	220	MET	0	0.007	0.024	30.193	0.003	0.003	0.000	0.000	0.000	0.000
144	A	221	LEU	0	-0.017	-0.007	31.725	0.003	0.003	0.000	0.000	0.000	0.000
145	A	222	ARG	1	0.841	0.910	30.591	0.010	0.010	0.000	0.000	0.000	0.000
146	A	223	ASN	0	0.019	0.010	26.378	0.006	0.006	0.000	0.000	0.000	0.000
147	A	224	ALA	0	0.025	0.019	29.614	0.004	0.004	0.000	0.000	0.000	0.000
148	A	225	THR	0	-0.016	-0.029	32.397	0.003	0.003	0.000	0.000	0.000	0.000
149	A	226	TRP	0	0.023	0.028	24.899	0.002	0.002	0.000	0.000	0.000	0.000
150	A	227	THR	0	-0.022	-0.033	28.506	0.004	0.004	0.000	0.000	0.000	0.000
151	A	228	LEU	0	0.003	0.000	30.551	0.003	0.003	0.000	0.000	0.000	0.000
152	A	229	SER	0	0.022	0.009	32.446	0.003	0.003	0.000	0.000	0.000	0.000
153	A	230	ASN	0	-0.075	-0.053	28.264	0.007	0.007	0.000	0.000	0.000	0.000
154	A	231	PHE	0	-0.026	-0.021	30.431	0.003	0.003	0.000	0.000	0.000	0.000
155	A	232	CYS	0	-0.006	-0.001	33.925	0.000	0.000	0.000	0.000	0.000	0.000
156	A	233	ARG	1	0.907	0.988	27.328	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	234	GLY	0	0.018	0.010	33.641	0.002	0.002	0.000	0.000	0.000	0.000
158	A	235	LYS	1	0.945	0.960	34.292	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	236	PRO	0	0.052	0.014	35.750	0.003	0.003	0.000	0.000	0.000	0.000
160	A	237	PRO	0	0.022	0.024	37.396	0.002	0.002	0.000	0.000	0.000	0.000
161	A	238	PRO	0	0.009	0.020	37.317	0.001	0.001	0.000	0.000	0.000	0.000
162	A	239	ALA	0	0.023	0.014	39.128	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	240	PHE	0	0.087	0.038	42.417	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	241	GLU	-1	-0.853	-0.942	44.214	0.020	0.020	0.000	0.000	0.000	0.000
165	A	242	GLN	0	-0.051	-0.029	39.136	0.000	0.000	0.000	0.000	0.000	0.000
166	A	243	THR	0	-0.027	-0.028	38.871	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	244	GLN	0	-0.023	0.009	41.357	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	245	PRO	0	0.036	0.004	42.504	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	246	ALA	0	-0.019	-0.015	40.331	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	247	LEU	0	0.000	0.012	42.075	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	248	PRO	0	0.034	0.010	44.987	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	249	VAL	0	-0.033	-0.004	40.251	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	250	LEU	0	0.006	-0.012	39.234	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	251	GLU	-1	-0.903	-0.957	42.542	0.004	0.004	0.000	0.000	0.000	0.000
175	A	252	ARG	1	0.921	0.965	43.546	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	253	LEU	0	-0.041	-0.021	38.237	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	254	VAL	0	0.003	0.008	41.548	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	255	GLN	0	0.007	0.009	43.569	0.000	0.000	0.000	0.000	0.000	0.000
179	A	256	SER	0	-0.039	0.000	39.536	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	257	MET	0	0.011	-0.017	42.030	0.001	0.001	0.000	0.000	0.000	0.000
181	A	258	ASP	-1	-0.805	-0.887	35.380	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	259	GLU	-1	-0.870	-0.955	36.635	0.001	0.001	0.000	0.000	0.000	0.000
183	A	260	GLU	-1	-0.929	-0.953	30.221	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	261	VAL	0	-0.012	0.000	34.257	0.002	0.002	0.000	0.000	0.000	0.000
185	A	262	LEU	0	-0.034	-0.016	36.198	0.002	0.002	0.000	0.000	0.000	0.000
186	A	263	THR	0	-0.008	-0.016	34.693	0.002	0.002	0.000	0.000	0.000	0.000
187	A	264	ASP	-1	-0.897	-0.951	32.331	0.015	0.015	0.000	0.000	0.000	0.000
188	A	265	ALA	0	0.010	0.010	35.399	0.002	0.002	0.000	0.000	0.000	0.000
189	A	266	CYS	0	-0.012	-0.006	38.649	0.001	0.001	0.000	0.000	0.000	0.000
190	A	267	TRP	0	-0.008	0.007	35.255	0.002	0.002	0.000	0.000	0.000	0.000
191	A	268	ALA	0	0.003	0.015	37.103	0.002	0.002	0.000	0.000	0.000	0.000
192	A	269	LEU	0	0.009	-0.005	38.352	0.001	0.001	0.000	0.000	0.000	0.000
193	A	270	SER	0	-0.061	-0.036	39.440	0.001	0.001	0.000	0.000	0.000	0.000
194	A	271	TYR	0	-0.019	-0.024	34.495	0.002	0.002	0.000	0.000	0.000	0.000
195	A	272	LEU	0	-0.055	-0.032	40.194	0.001	0.001	0.000	0.000	0.000	0.000
196	A	273	SER	0	0.013	0.004	42.865	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	274	ASP	-1	-0.967	-0.966	42.647	0.025	0.025	0.000	0.000	0.000	0.000
198	A	275	ASN	0	0.015	-0.004	44.787	0.000	0.000	0.000	0.000	0.000	0.000
199	A	276	SER	0	0.001	-0.016	47.312	0.000	0.000	0.000	0.000	0.000	0.000
200	A	277	ASN	0	0.078	0.040	49.732	0.000	0.000	0.000	0.000	0.000	0.000
201	A	278	ASP	-1	-0.883	-0.928	51.144	0.015	0.015	0.000	0.000	0.000	0.000
202	A	279	LYS	1	0.815	0.908	43.346	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	280	ILE	0	0.011	0.011	48.926	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	281	GLN	0	0.027	0.018	50.391	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	282	ALA	0	0.007	0.009	49.153	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	283	VAL	0	-0.030	-0.020	46.423	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	284	ILE	0	-0.016	-0.010	49.131	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	285	GLU	-1	-0.967	-0.988	52.537	0.009	0.009	0.000	0.000	0.000	0.000
209	A	286	ALA	0	-0.055	-0.015	48.580	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	287	GLY	0	0.008	0.013	50.668	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	288	VAL	0	0.004	-0.007	46.431	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	289	VAL	0	0.013	0.008	49.188	0.000	0.000	0.000	0.000	0.000	0.000
213	A	290	PRO	0	0.031	0.010	51.405	0.000	0.000	0.000	0.000	0.000	0.000
214	A	291	ARG	1	0.849	0.928	45.002	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	292	LEU	0	0.042	0.002	44.732	0.000	0.000	0.000	0.000	0.000	0.000
216	A	293	ILE	0	0.025	0.020	48.218	0.000	0.000	0.000	0.000	0.000	0.000
217	A	294	GLN	0	-0.020	-0.011	49.705	0.000	0.000	0.000	0.000	0.000	0.000
218	A	295	LEU	0	-0.025	-0.013	43.779	0.000	0.000	0.000	0.000	0.000	0.000
219	A	296	LEU	0	-0.023	-0.004	46.007	0.000	0.000	0.000	0.000	0.000	0.000
220	A	297	GLY	0	-0.030	-0.006	48.276	0.000	0.000	0.000	0.000	0.000	0.000
221	A	298	HIS	0	-0.002	0.002	41.331	0.000	0.000	0.000	0.000	0.000	0.000
222	A	299	SER	0	-0.018	-0.013	43.321	0.001	0.001	0.000	0.000	0.000	0.000
223	A	300	SER	0	0.021	-0.004	38.363	0.000	0.000	0.000	0.000	0.000	0.000
224	A	301	PRO	0	-0.014	-0.011	38.729	0.001	0.001	0.000	0.000	0.000	0.000
225	A	302	SER	0	-0.002	0.006	35.160	0.002	0.002	0.000	0.000	0.000	0.000
226	A	303	VAL	0	0.057	0.036	37.254	0.001	0.001	0.000	0.000	0.000	0.000
227	A	304	LEU	0	-0.045	-0.022	40.022	0.001	0.001	0.000	0.000	0.000	0.000
228	A	305	ILE	0	-0.028	-0.017	38.307	0.001	0.001	0.000	0.000	0.000	0.000
229	A	306	PRO	0	0.023	0.023	38.122	0.001	0.001	0.000	0.000	0.000	0.000
230	A	307	ALA	0	0.072	0.036	40.606	0.000	0.000	0.000	0.000	0.000	0.000
231	A	308	LEU	0	-0.018	-0.014	43.908	0.000	0.000	0.000	0.000	0.000	0.000
232	A	309	ARG	1	0.857	0.934	39.196	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	310	THR	0	-0.008	-0.025	43.285	0.001	0.001	0.000	0.000	0.000	0.000
234	A	311	ILE	0	-0.019	-0.012	45.286	0.000	0.000	0.000	0.000	0.000	0.000
235	A	312	GLY	0	0.014	0.002	47.648	0.000	0.000	0.000	0.000	0.000	0.000
236	A	313	ASN	0	-0.018	-0.024	43.641	0.000	0.000	0.000	0.000	0.000	0.000
237	A	314	ILE	0	-0.037	-0.009	47.938	0.000	0.000	0.000	0.000	0.000	0.000
238	A	315	VAL	0	-0.030	-0.018	50.812	0.000	0.000	0.000	0.000	0.000	0.000
239	A	316	THR	0	-0.083	-0.030	49.228	0.000	0.000	0.000	0.000	0.000	0.000
240	A	317	GLY	0	-0.007	0.006	52.428	0.000	0.000	0.000	0.000	0.000	0.000
241	A	318	ASP	-1	-0.859	-0.938	54.077	0.012	0.012	0.000	0.000	0.000	0.000
242	A	319	ASP	-1	-0.793	-0.901	57.692	0.012	0.012	0.000	0.000	0.000	0.000
243	A	320	LEU	0	-0.044	-0.013	59.825	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	321	GLN	0	-0.014	-0.017	54.264	0.000	0.000	0.000	0.000	0.000	0.000
245	A	322	THR	0	0.003	-0.012	56.162	0.000	0.000	0.000	0.000	0.000	0.000
246	A	323	GLN	0	0.011	-0.020	57.189	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	324	MET	0	-0.034	0.010	56.417	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	325	VAL	0	-0.036	-0.021	53.313	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	326	LEU	0	-0.067	-0.037	56.040	0.000	0.000	0.000	0.000	0.000	0.000
250	A	327	ASP	-1	-0.891	-0.943	59.208	0.007	0.007	0.000	0.000	0.000	0.000
251	A	328	GLN	0	-0.075	-0.027	55.285	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	329	GLN	0	-0.016	-0.014	57.102	0.000	0.000	0.000	0.000	0.000	0.000
253	A	330	ALA	0	0.072	0.034	53.935	0.000	0.000	0.000	0.000	0.000	0.000
254	A	331	LEU	0	0.002	0.001	54.834	0.000	0.000	0.000	0.000	0.000	0.000
255	A	332	PRO	0	0.001	-0.009	56.931	0.000	0.000	0.000	0.000	0.000	0.000
256	A	333	CYS	0	-0.020	0.003	52.144	0.000	0.000	0.000	0.000	0.000	0.000
257	A	334	LEU	0	0.035	0.012	51.077	0.000	0.000	0.000	0.000	0.000	0.000
258	A	335	LEU	0	0.033	0.033	53.293	0.000	0.000	0.000	0.000	0.000	0.000
259	A	336	ASN	0	0.003	0.019	51.448	0.000	0.000	0.000	0.000	0.000	0.000
260	A	337	LEU	0	0.025	0.010	47.588	0.000	0.000	0.000	0.000	0.000	0.000
261	A	338	LEU	0	-0.023	-0.010	50.427	0.001	0.001	0.000	0.000	0.000	0.000
262	A	339	LYS	1	0.918	0.968	52.977	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	340	ASN	0	-0.022	-0.022	51.404	0.000	0.000	0.000	0.000	0.000	0.000
264	A	341	ASN	0	-0.059	-0.046	48.616	0.001	0.001	0.000	0.000	0.000	0.000
265	A	342	TYR	0	0.006	0.021	45.526	0.000	0.000	0.000	0.000	0.000	0.000
266	A	343	LYS	1	0.950	0.971	38.739	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	344	LYS	1	0.911	0.958	42.331	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	345	SER	0	0.034	0.001	40.587	0.000	0.000	0.000	0.000	0.000	0.000
269	A	346	ILE	0	0.019	0.020	42.155	0.000	0.000	0.000	0.000	0.000	0.000
270	A	347	LYS	1	0.937	0.974	44.654	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	348	LYS	1	0.998	1.000	43.707	-0.021	-0.021	0.000	0.000	0.000	0.000
272	A	349	GLU	-1	-0.886	-0.940	42.744	0.021	0.021	0.000	0.000	0.000	0.000
273	A	350	ALA	0	0.037	0.041	46.581	0.000	0.000	0.000	0.000	0.000	0.000
274	A	351	CYS	0	-0.044	-0.022	49.783	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	352	TRP	0	0.014	0.031	46.285	0.000	0.000	0.000	0.000	0.000	0.000
276	A	353	THR	0	-0.001	-0.002	49.143	0.000	0.000	0.000	0.000	0.000	0.000
277	A	354	ILE	0	-0.014	-0.019	51.358	0.000	0.000	0.000	0.000	0.000	0.000
278	A	355	SER	0	-0.041	-0.033	53.009	0.000	0.000	0.000	0.000	0.000	0.000
279	A	356	ASN	0	0.000	-0.001	50.505	0.000	0.000	0.000	0.000	0.000	0.000
280	A	357	ILE	0	-0.020	0.020	54.754	0.000	0.000	0.000	0.000	0.000	0.000
281	A	358	THR	0	-0.086	-0.055	57.532	0.000	0.000	0.000	0.000	0.000	0.000
282	A	359	ALA	0	0.070	0.033	58.864	0.001	0.001	0.000	0.000	0.000	0.000
283	A	360	GLY	0	-0.032	-0.023	60.942	0.000	0.000	0.000	0.000	0.000	0.000
284	A	361	ASN	0	-0.042	-0.020	64.674	0.000	0.000	0.000	0.000	0.000	0.000
285	A	362	ALA	0	-0.020	-0.050	67.087	0.000	0.000	0.000	0.000	0.000	0.000
286	A	363	ASP	-1	-0.824	-0.864	64.706	0.010	0.010	0.000	0.000	0.000	0.000
287	A	364	GLN	0	0.010	-0.010	61.153	0.000	0.000	0.000	0.000	0.000	0.000
288	A	365	ILE	0	0.003	0.014	63.055	0.000	0.000	0.000	0.000	0.000	0.000
289	A	366	GLN	0	-0.038	-0.042	64.218	0.000	0.000	0.000	0.000	0.000	0.000
290	A	367	ALA	0	0.060	0.049	62.447	0.000	0.000	0.000	0.000	0.000	0.000
291	A	368	VAL	0	0.011	-0.007	59.521	0.000	0.000	0.000	0.000	0.000	0.000
292	A	369	ILE	0	-0.062	-0.030	62.023	0.000	0.000	0.000	0.000	0.000	0.000
293	A	370	ASP	-1	-0.886	-0.935	65.199	0.007	0.007	0.000	0.000	0.000	0.000
294	A	371	ALA	0	-0.077	-0.031	60.866	0.000	0.000	0.000	0.000	0.000	0.000
295	A	372	GLY	0	-0.007	0.004	62.375	0.000	0.000	0.000	0.000	0.000	0.000
296	A	373	ILE	0	-0.011	-0.005	57.364	0.000	0.000	0.000	0.000	0.000	0.000
297	A	374	ILE	0	0.066	0.033	59.890	0.000	0.000	0.000	0.000	0.000	0.000
298	A	375	GLN	0	0.073	0.052	61.701	0.000	0.000	0.000	0.000	0.000	0.000
299	A	376	SER	0	-0.054	-0.036	57.188	0.000	0.000	0.000	0.000	0.000	0.000
300	A	377	LEU	0	0.032	0.012	55.865	0.000	0.000	0.000	0.000	0.000	0.000
301	A	378	VAL	0	0.042	0.021	57.926	0.001	0.001	0.000	0.000	0.000	0.000
302	A	379	TRP	0	-0.039	-0.021	56.700	0.000	0.000	0.000	0.000	0.000	0.000
303	A	380	VAL	0	-0.072	-0.045	52.967	0.000	0.000	0.000	0.000	0.000	0.000
304	A	381	LEU	0	0.009	0.008	54.935	0.001	0.001	0.000	0.000	0.000	0.000
305	A	382	GLN	0	-0.055	-0.012	57.074	0.000	0.000	0.000	0.000	0.000	0.000
306	A	383	SER	0	-0.085	-0.059	55.527	0.000	0.000	0.000	0.000	0.000	0.000
307	A	384	ALA	0	-0.029	-0.003	51.121	0.000	0.000	0.000	0.000	0.000	0.000
308	A	385	GLU	-1	-0.821	-0.947	46.297	0.019	0.019	0.000	0.000	0.000	0.000
309	A	386	PHE	0	0.044	0.000	48.139	0.000	0.000	0.000	0.000	0.000	0.000
310	A	387	GLU	-1	-0.924	-0.961	43.133	0.023	0.023	0.000	0.000	0.000	0.000
311	A	388	VAL	0	-0.033	-0.022	47.491	0.000	0.000	0.000	0.000	0.000	0.000
312	A	389	LYS	1	0.904	0.980	49.695	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	390	LYS	1	0.916	0.974	48.075	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	391	GLU	-1	-0.904	-0.965	48.361	0.019	0.019	0.000	0.000	0.000	0.000
315	A	392	ALA	0	-0.006	-0.010	51.967	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	393	ALA	0	0.015	-0.002	55.046	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	394	TRP	0	-0.016	-0.005	52.808	0.000	0.000	0.000	0.000	0.000	0.000
318	A	395	GLY	0	-0.004	-0.004	55.829	0.000	0.000	0.000	0.000	0.000	0.000
319	A	396	ILE	0	-0.041	-0.019	57.344	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	397	SER	0	0.040	-0.010	59.449	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	398	ASN	0	-0.008	0.011	56.352	0.000	0.000	0.000	0.000	0.000	0.000
322	A	399	ALA	0	-0.014	-0.008	60.726	0.000	0.000	0.000	0.000	0.000	0.000
323	A	400	THR	0	-0.098	-0.047	63.279	0.000	0.000	0.000	0.000	0.000	0.000
324	A	401	SER	0	0.041	0.029	63.301	0.000	0.000	0.000	0.000	0.000	0.000
325	A	402	GLY	0	0.009	0.005	64.661	0.000	0.000	0.000	0.000	0.000	0.000
326	A	403	GLY	0	0.042	0.040	66.009	0.000	0.000	0.000	0.000	0.000	0.000
327	A	404	THR	0	-0.114	-0.073	67.328	0.000	0.000	0.000	0.000	0.000	0.000
328	A	405	HIS	0	0.021	0.011	70.147	0.000	0.000	0.000	0.000	0.000	0.000
329	A	406	ASP	-1	-0.890	-0.958	73.358	0.007	0.007	0.000	0.000	0.000	0.000
330	A	407	GLN	0	-0.035	-0.025	68.004	0.000	0.000	0.000	0.000	0.000	0.000
331	A	408	ILE	0	0.077	0.029	68.407	0.000	0.000	0.000	0.000	0.000	0.000
332	A	409	LYS	1	0.970	1.002	69.954	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	410	PHE	0	-0.005	0.009	66.523	0.000	0.000	0.000	0.000	0.000	0.000
334	A	411	MET	0	-0.008	0.025	63.899	0.000	0.000	0.000	0.000	0.000	0.000
335	A	412	VAL	0	0.045	0.022	67.335	0.000	0.000	0.000	0.000	0.000	0.000
336	A	413	SER	0	-0.097	-0.071	69.740	0.000	0.000	0.000	0.000	0.000	0.000
337	A	414	GLN	0	-0.082	-0.041	65.798	0.000	0.000	0.000	0.000	0.000	0.000
338	A	415	GLY	0	-0.022	-0.004	66.251	0.000	0.000	0.000	0.000	0.000	0.000
339	A	416	CYS	0	-0.003	-0.012	63.985	0.000	0.000	0.000	0.000	0.000	0.000
340	A	417	ILE	0	0.061	0.029	64.276	0.000	0.000	0.000	0.000	0.000	0.000
341	A	418	LYS	1	0.987	0.990	65.373	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	419	PRO	0	-0.026	-0.008	60.804	0.000	0.000	0.000	0.000	0.000	0.000
343	A	420	LEU	0	0.018	0.012	60.686	0.001	0.001	0.000	0.000	0.000	0.000
344	A	421	CYS	0	-0.006	0.007	62.170	0.000	0.000	0.000	0.000	0.000	0.000
345	A	422	ASP	-1	-0.900	-0.953	60.237	0.013	0.013	0.000	0.000	0.000	0.000
346	A	423	LEU	0	0.000	-0.005	55.884	0.001	0.001	0.000	0.000	0.000	0.000
347	A	424	LEU	0	0.004	0.002	58.671	0.001	0.001	0.000	0.000	0.000	0.000
348	A	425	THR	0	-0.013	-0.002	59.215	0.000	0.000	0.000	0.000	0.000	0.000
349	A	426	CYS	0	-0.114	-0.012	53.808	0.001	0.001	0.000	0.000	0.000	0.000
350	A	427	PRO	0	0.026	-0.009	51.768	0.000	0.000	0.000	0.000	0.000	0.000
351	A	428	ASP	-1	-0.863	-0.949	50.261	0.023	0.023	0.000	0.000	0.000	0.000
352	A	429	LEU	0	0.103	0.028	52.660	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	430	LYS	1	0.931	0.977	49.923	-0.023	-0.023	0.000	0.000	0.000	0.000
354	A	431	VAL	0	0.012	-0.011	52.722	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	432	VAL	0	0.038	0.041	55.489	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	433	THR	0	-0.008	-0.015	57.231	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	434	VAL	0	-0.002	0.015	55.752	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	435	CYS	0	-0.017	-0.007	58.646	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	436	LEU	0	-0.008	-0.009	61.299	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	437	GLU	-1	-0.908	-0.951	61.474	0.014	0.014	0.000	0.000	0.000	0.000
361	A	438	ALA	0	-0.023	0.000	62.417	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	439	LEU	0	-0.027	-0.032	64.403	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	440	GLU	-1	-0.881	-0.930	67.050	0.012	0.012	0.000	0.000	0.000	0.000
364	A	441	ASN	0	0.011	-0.010	65.355	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	442	ILE	0	-0.057	-0.035	66.939	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	443	LEU	0	-0.005	0.001	70.445	0.000	0.000	0.000	0.000	0.000	0.000
367	A	444	VAL	0	0.014	0.016	71.991	0.000	0.000	0.000	0.000	0.000	0.000
368	A	445	VAL	0	-0.016	-0.016	72.312	0.000	0.000	0.000	0.000	0.000	0.000
369	A	446	GLY	0	-0.007	-0.010	74.651	0.000	0.000	0.000	0.000	0.000	0.000
370	A	447	GLU	-1	-0.879	-0.956	76.490	0.009	0.009	0.000	0.000	0.000	0.000
371	A	448	ALA	0	-0.076	-0.027	77.690	0.000	0.000	0.000	0.000	0.000	0.000
372	A	449	GLU	-1	-0.906	-0.981	77.431	0.007	0.007	0.000	0.000	0.000	0.000
373	A	450	LYS	1	0.902	0.976	80.599	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	451	ASN	0	-0.075	-0.022	82.598	0.000	0.000	0.000	0.000	0.000	0.000
375	A	452	LEU	0	-0.029	-0.010	81.984	0.000	0.000	0.000	0.000	0.000	0.000
376	A	453	GLY	0	-0.037	-0.009	86.255	0.000	0.000	0.000	0.000	0.000	0.000
377	A	454	HIS	0	-0.055	-0.049	89.314	0.000	0.000	0.000	0.000	0.000	0.000
378	A	455	THR	0	-0.062	-0.037	87.163	0.000	0.000	0.000	0.000	0.000	0.000
379	A	456	GLY	0	-0.026	-0.003	89.559	0.000	0.000	0.000	0.000	0.000	0.000
380	A	457	GLU	-1	-0.898	-0.931	84.254	0.006	0.006	0.000	0.000	0.000	0.000
381	A	458	ASP	-1	-0.908	-0.952	82.309	0.007	0.007	0.000	0.000	0.000	0.000
382	A	459	ASN	0	0.004	0.004	76.355	0.000	0.000	0.000	0.000	0.000	0.000
383	A	460	LEU	0	0.059	0.012	77.643	0.000	0.000	0.000	0.000	0.000	0.000
384	A	461	TYR	0	-0.005	-0.008	72.864	0.000	0.000	0.000	0.000	0.000	0.000
385	A	462	ALA	0	0.051	0.019	73.504	0.000	0.000	0.000	0.000	0.000	0.000
386	A	463	GLN	0	0.001	0.016	75.047	0.000	0.000	0.000	0.000	0.000	0.000
387	A	464	MET	0	0.019	0.001	71.948	0.000	0.000	0.000	0.000	0.000	0.000
388	A	465	ILE	0	-0.043	-0.030	69.670	0.000	0.000	0.000	0.000	0.000	0.000
389	A	466	ASP	-1	-0.948	-0.978	71.138	0.010	0.010	0.000	0.000	0.000	0.000
390	A	467	GLU	-1	-0.983	-0.978	73.450	0.008	0.008	0.000	0.000	0.000	0.000
391	A	468	ALA	0	-0.139	-0.074	68.351	0.000	0.000	0.000	0.000	0.000	0.000
392	A	469	GLU	-1	-0.921	-0.963	68.098	0.010	0.010	0.000	0.000	0.000	0.000
393	A	470	GLY	0	-0.041	-0.037	67.675	0.001	0.001	0.000	0.000	0.000	0.000
394	A	471	LEU	0	0.019	0.012	68.664	0.000	0.000	0.000	0.000	0.000	0.000
395	A	472	GLU	-1	-0.871	-0.925	69.422	0.012	0.012	0.000	0.000	0.000	0.000
396	A	473	LYS	1	0.860	0.933	63.202	-0.012	-0.012	0.000	0.000	0.000	0.000
397	A	474	ILE	0	0.017	-0.001	66.186	0.001	0.001	0.000	0.000	0.000	0.000
398	A	475	GLU	-1	-0.922	-0.955	67.928	0.011	0.011	0.000	0.000	0.000	0.000
399	A	476	ASN	0	-0.014	-0.019	65.805	0.000	0.000	0.000	0.000	0.000	0.000
400	A	477	LEU	0	-0.075	-0.025	62.541	0.001	0.001	0.000	0.000	0.000	0.000
401	A	478	GLN	0	-0.026	-0.018	65.531	0.000	0.000	0.000	0.000	0.000	0.000
402	A	479	SER	0	-0.095	-0.061	65.312	0.000	0.000	0.000	0.000	0.000	0.000
403	A	480	HIS	0	-0.001	0.021	58.461	0.001	0.001	0.000	0.000	0.000	0.000
404	A	481	ASP	-1	-0.912	-0.948	58.299	0.020	0.020	0.000	0.000	0.000	0.000
405	A	482	ASN	0	-0.078	-0.045	57.890	0.000	0.000	0.000	0.000	0.000	0.000
406	A	483	ASN	0	0.062	0.007	59.981	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	484	ASP	-1	-0.909	-0.943	60.330	0.018	0.018	0.000	0.000	0.000	0.000
408	A	485	ILE	0	0.018	0.003	58.490	0.000	0.000	0.000	0.000	0.000	0.000
409	A	486	TYR	0	0.002	0.021	62.677	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	487	ASP	-1	-0.931	-0.970	65.640	0.014	0.014	0.000	0.000	0.000	0.000
411	A	488	LYS	1	0.862	0.926	61.483	-0.017	-0.017	0.000	0.000	0.000	0.000
412	A	489	ALA	0	0.022	0.003	66.257	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	490	VAL	0	0.017	0.010	67.829	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	491	LYS	1	0.925	0.983	67.174	-0.014	-0.014	0.000	0.000	0.000	0.000
415	A	492	ILE	0	-0.012	0.007	67.238	0.000	0.000	0.000	0.000	0.000	0.000
416	A	493	LEU	0	-0.009	-0.001	71.569	0.000	0.000	0.000	0.000	0.000	0.000
417	A	494	GLU	-1	-0.958	-0.991	74.070	0.012	0.012	0.000	0.000	0.000	0.000
418	A	495	THR	0	-0.108	-0.057	74.023	0.000	0.000	0.000	0.000	0.000	0.000
419	A	496	PHE	0	-0.028	-0.019	72.255	0.000	0.000	0.000	0.000	0.000	0.000
420	A	497	TRP	0	-0.016	-0.008	72.584	0.000	0.000	0.000	0.000	0.000	0.000
421	A	498	THR	0	-0.053	-0.007	78.277	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:78:PRO)