FMO DATABASE

FMODB ID: G57G1

Calculation Name: 5IMW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IMW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LCB8

Base Structure: X-ray

Registration Date: 2023-09-23

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	460
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7339042.077927
FMO2-HF: Nuclear repulsion	7163195.841372
FMO2-HF: Total energy	-175846.236555
FMO2-MP2: Total energy	-176368.427469

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:57:SER)

Summations of interaction energy for fragment #1(A:57:SER)

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.
-2.92	-0.411	0.001	-1.046	-1.464	0

Interaction energy analysis for fragmet #1(A:57:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.000

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].
3	A	59	ALA	0	-0.023	-0.007	3.223	-1.628	0.162	0.001	-0.856	-0.935
4	A	60	ALA	0	-0.004	0.003	3.899	0.079	0.554	0.002	-0.167	-0.310
5	A	61	LYS	1	0.896	0.955	4.842	-1.055	-0.861	-0.001	-0.023	-0.170
6	A	62	LYS	1	0.877	0.916	7.292	-0.197	-0.197	0.000	0.000	0.000
7	A	63	ALA	0	0.045	0.018	8.665	0.019	0.019	0.000	0.000	0.000
8	A	64	LEU	0	-0.030	-0.020	9.393	-0.016	-0.016	0.000	0.000	0.000
9	A	65	ASN	0	0.019	0.030	11.141	-0.009	-0.009	0.000	0.000	0.000
10	A	66	ASP	-1	-0.816	-0.886	12.748	0.099	0.099	0.000	0.000	0.000
11	A	67	TYR	0	-0.020	-0.031	14.236	-0.020	-0.020	0.000	0.000	0.000
12	A	68	ILE	0	-0.023	-0.012	15.429	-0.017	-0.017	0.000	0.000	0.000
13	A	69	TRP	0	0.020	-0.005	15.067	-0.006	-0.006	0.000	0.000	0.000
14	A	70	GLY	0	0.016	0.020	18.642	-0.012	-0.012	0.000	0.000	0.000
15	A	71	LEU	0	-0.047	-0.019	19.999	-0.010	-0.010	0.000	0.000	0.000
16	A	72	GLN	0	0.040	0.036	22.407	-0.001	-0.001	0.000	0.000	0.000
17	A	73	TYR	0	-0.010	-0.009	23.849	0.001	0.001	0.000	0.000	0.000
18	A	74	ASP	-1	-0.785	-0.876	28.598	0.040	0.040	0.000	0.000	0.000
19	A	75	LYS	1	0.782	0.851	27.690	-0.057	-0.057	0.000	0.000	0.000
20	A	76	LEU	0	-0.035	-0.015	30.986	0.000	0.000	0.000	0.000	0.000
21	A	77	ASN	0	-0.011	-0.015	34.064	-0.004	-0.004	0.000	0.000	0.000
22	A	78	ILE	0	-0.006	0.012	29.433	-0.001	-0.001	0.000	0.000	0.000
23	A	79	LEU	0	-0.047	-0.009	30.194	0.000	0.000	0.000	0.000	0.000
24	A	80	THR	0	0.001	-0.017	34.012	-0.002	-0.002	0.000	0.000	0.000
25	A	81	HIS	0	0.028	0.024	37.765	0.001	0.001	0.000	0.000	0.000
26	A	82	GLN	0	-0.036	-0.030	39.809	-0.001	-0.001	0.000	0.000	0.000
27	A	83	GLY	0	0.006	0.010	43.164	0.000	0.000	0.000	0.000	0.000
28	A	84	GLU	-1	-0.845	-0.934	45.822	0.018	0.018	0.000	0.000	0.000
29	A	85	LYS	1	0.846	0.916	46.511	-0.021	-0.021	0.000	0.000	0.000
30	A	86	LEU	0	-0.001	0.010	51.269	0.000	0.000	0.000	0.000	0.000
31	A	87	LYS	1	0.948	0.957	55.036	-0.013	-0.013	0.000	0.000	0.000
32	A	88	ASN	0	-0.015	-0.011	57.874	0.000	0.000	0.000	0.000	0.000
33	A	89	HIS	0	0.058	0.039	60.061	0.000	0.000	0.000	0.000	0.000
34	A	90	SER	0	-0.024	-0.023	62.435	0.000	0.000	0.000	0.000	0.000
35	A	91	SER	0	0.020	0.022	64.926	0.000	0.000	0.000	0.000	0.000
36	A	92	ARG	1	0.822	0.868	67.513	-0.008	-0.008	0.000	0.000	0.000
37	A	93	GLU	-1	-0.852	-0.908	70.127	0.007	0.007	0.000	0.000	0.000
38	A	94	ALA	0	0.027	0.001	72.483	0.000	0.000	0.000	0.000	0.000
39	A	95	PHE	0	0.036	0.031	74.150	0.000	0.000	0.000	0.000	0.000
40	A	96	HIS	0	0.063	0.039	77.795	0.000	0.000	0.000	0.000	0.000
41	A	97	ARG	1	0.875	0.945	75.064	-0.006	-0.006	0.000	0.000	0.000
42	A	98	PRO	0	0.021	0.001	80.983	0.000	0.000	0.000	0.000	0.000
43	A	99	GLY	0	0.052	0.031	81.911	0.000	0.000	0.000	0.000	0.000
44	A	100	GLU	-1	-0.834	-0.913	76.046	0.007	0.007	0.000	0.000	0.000
45	A	101	TYR	0	0.010	0.017	76.684	0.000	0.000	0.000	0.000	0.000
46	A	102	VAL	0	-0.037	-0.021	72.654	0.000	0.000	0.000	0.000	0.000
47	A	103	VAL	0	-0.004	-0.001	70.570	0.000	0.000	0.000	0.000	0.000
48	A	104	ILE	0	-0.003	-0.013	67.564	0.000	0.000	0.000	0.000	0.000
49	A	105	GLU	-1	-0.815	-0.900	65.632	0.010	0.010	0.000	0.000	0.000
50	A	106	LYS	1	0.865	0.926	63.765	-0.009	-0.009	0.000	0.000	0.000
51	A	107	LYS	1	0.860	0.917	61.275	-0.010	-0.010	0.000	0.000	0.000
52	A	108	LYS	1	0.792	0.923	53.602	-0.015	-0.015	0.000	0.000	0.000
53	A	109	GLN	0	-0.044	-0.030	55.617	0.000	0.000	0.000	0.000	0.000
54	A	110	SER	0	0.000	-0.005	50.980	0.000	0.000	0.000	0.000	0.000
55	A	111	ILE	0	-0.048	-0.015	47.760	0.000	0.000	0.000	0.000	0.000
56	A	112	SER	0	0.038	0.013	45.272	0.000	0.000	0.000	0.000	0.000
57	A	113	ASN	0	-0.023	0.001	42.863	-0.001	-0.001	0.000	0.000	0.000
58	A	114	ALA	0	0.037	0.018	39.499	0.001	0.001	0.000	0.000	0.000
59	A	115	THR	0	-0.019	-0.005	38.022	-0.002	-0.002	0.000	0.000	0.000
60	A	116	SER	0	0.057	0.025	33.521	0.001	0.001	0.000	0.000	0.000
61	A	117	LYS	1	0.891	0.964	33.822	-0.020	-0.020	0.000	0.000	0.000
62	A	118	LEU	0	0.053	0.040	32.090	-0.002	-0.002	0.000	0.000	0.000
63	A	119	SER	0	-0.010	-0.012	35.705	-0.001	-0.001	0.000	0.000	0.000
64	A	120	VAL	0	0.005	0.028	33.457	0.002	0.002	0.000	0.000	0.000
65	A	121	SER	0	0.019	-0.006	35.872	-0.002	-0.002	0.000	0.000	0.000
66	A	122	SER	0	0.014	0.004	36.186	0.002	0.002	0.000	0.000	0.000
67	A	123	ALA	0	0.003	0.010	36.764	0.000	0.000	0.000	0.000	0.000
68	A	124	ASN	0	-0.042	-0.042	32.668	0.001	0.001	0.000	0.000	0.000
69	A	125	ASP	-1	-0.790	-0.868	31.507	0.022	0.022	0.000	0.000	0.000
70	A	126	ASP	-1	-0.871	-0.922	29.802	0.032	0.032	0.000	0.000	0.000
71	A	127	ARG	1	0.818	0.883	27.043	-0.033	-0.033	0.000	0.000	0.000
72	A	128	ILE	0	-0.040	-0.003	26.779	0.005	0.005	0.000	0.000	0.000
73	A	129	PHE	0	0.020	0.011	21.278	-0.004	-0.004	0.000	0.000	0.000
74	A	130	PRO	0	0.013	-0.001	24.286	0.006	0.006	0.000	0.000	0.000
75	A	131	GLY	0	0.076	0.033	20.694	-0.002	-0.002	0.000	0.000	0.000
76	A	132	ALA	0	-0.062	-0.016	20.277	0.012	0.012	0.000	0.000	0.000
77	A	133	LEU	0	-0.003	-0.003	17.505	-0.001	-0.001	0.000	0.000	0.000
78	A	134	LEU	0	0.001	0.005	20.999	-0.003	-0.003	0.000	0.000	0.000
79	A	135	LYS	1	0.905	0.948	23.052	-0.068	-0.068	0.000	0.000	0.000
80	A	136	ALA	0	-0.002	0.004	25.213	-0.006	-0.006	0.000	0.000	0.000
81	A	137	ASP	-1	-0.814	-0.896	28.094	0.055	0.055	0.000	0.000	0.000
82	A	138	GLN	0	0.027	-0.010	30.258	-0.001	-0.001	0.000	0.000	0.000
83	A	139	SER	0	-0.030	-0.026	30.090	-0.002	-0.002	0.000	0.000	0.000
84	A	140	LEU	0	-0.038	-0.021	28.736	-0.002	-0.002	0.000	0.000	0.000
85	A	141	LEU	0	-0.001	0.012	31.929	-0.002	-0.002	0.000	0.000	0.000
86	A	142	GLU	-1	-0.920	-0.961	35.314	0.026	0.026	0.000	0.000	0.000
87	A	143	ASN	0	-0.092	-0.050	34.370	0.000	0.000	0.000	0.000	0.000
88	A	144	LEU	0	-0.008	0.000	33.829	-0.002	-0.002	0.000	0.000	0.000
89	A	145	PRO	0	0.019	0.018	28.561	0.001	0.001	0.000	0.000	0.000
90	A	146	THR	0	0.019	0.000	26.111	-0.003	-0.003	0.000	0.000	0.000
91	A	147	LEU	0	-0.019	-0.011	22.703	0.005	0.005	0.000	0.000	0.000
92	A	148	ILE	0	-0.010	-0.004	18.519	0.000	0.000	0.000	0.000	0.000
93	A	149	PRO	0	-0.019	0.002	19.855	0.007	0.007	0.000	0.000	0.000
94	A	150	VAL	0	-0.010	-0.015	13.769	0.009	0.009	0.000	0.000	0.000
95	A	151	ASN	0	0.019	0.009	12.064	0.000	0.000	0.000	0.000	0.000
96	A	152	ARG	1	0.900	0.948	13.048	-0.051	-0.051	0.000	0.000	0.000
97	A	153	GLY	0	0.042	0.023	11.492	0.001	0.001	0.000	0.000	0.000
98	A	154	LYS	1	0.914	0.953	11.642	0.065	0.065	0.000	0.000	0.000
99	A	155	THR	0	-0.014	0.009	14.113	0.015	0.015	0.000	0.000	0.000
100	A	156	THR	0	-0.011	0.007	17.336	-0.013	-0.013	0.000	0.000	0.000
101	A	157	ILE	0	-0.054	-0.024	19.492	0.010	0.010	0.000	0.000	0.000
102	A	158	SER	0	0.043	0.015	23.239	-0.006	-0.006	0.000	0.000	0.000
103	A	159	VAL	0	0.007	-0.009	26.672	0.003	0.003	0.000	0.000	0.000
104	A	160	ASN	0	-0.018	0.000	30.254	-0.003	-0.003	0.000	0.000	0.000
105	A	161	LEU	0	0.011	0.014	33.429	0.000	0.000	0.000	0.000	0.000
106	A	162	PRO	0	0.015	0.013	35.883	0.000	0.000	0.000	0.000	0.000
107	A	163	GLY	0	0.058	0.024	38.201	-0.001	-0.001	0.000	0.000	0.000
108	A	164	LEU	0	-0.045	-0.007	32.120	-0.002	-0.002	0.000	0.000	0.000
109	A	165	LYS	1	0.817	0.898	33.339	0.007	0.007	0.000	0.000	0.000
110	A	166	ASN	0	0.022	-0.001	30.524	0.000	0.000	0.000	0.000	0.000
111	A	167	GLY	0	0.061	0.034	26.936	0.002	0.002	0.000	0.000	0.000
112	A	168	GLU	-1	-0.824	-0.901	27.171	-0.010	-0.010	0.000	0.000	0.000
113	A	169	SER	0	-0.001	-0.014	28.289	0.000	0.000	0.000	0.000	0.000
114	A	170	ASN	0	-0.038	0.003	23.794	0.003	0.003	0.000	0.000	0.000
115	A	171	LEU	0	0.002	0.010	23.272	-0.005	-0.005	0.000	0.000	0.000
116	A	172	THR	0	-0.025	-0.034	16.651	0.002	0.002	0.000	0.000	0.000
117	A	173	VAL	0	-0.032	-0.004	18.572	-0.007	-0.007	0.000	0.000	0.000
118	A	174	GLU	-1	-0.835	-0.933	12.756	-0.114	-0.114	0.000	0.000	0.000
119	A	175	ASN	0	-0.019	-0.012	13.891	0.033	0.033	0.000	0.000	0.000
120	A	176	PRO	0	-0.019	0.003	15.631	-0.003	-0.003	0.000	0.000	0.000
121	A	177	SER	0	0.041	0.023	18.617	0.012	0.012	0.000	0.000	0.000
122	A	178	ASN	0	0.081	0.049	21.627	-0.007	-0.007	0.000	0.000	0.000
123	A	179	SER	0	0.049	0.015	25.330	-0.002	-0.002	0.000	0.000	0.000
124	A	180	THR	0	0.010	0.024	20.669	-0.007	-0.007	0.000	0.000	0.000
125	A	181	VAL	0	-0.004	-0.005	21.744	-0.005	-0.005	0.000	0.000	0.000
126	A	182	ARG	1	0.775	0.853	24.197	-0.023	-0.023	0.000	0.000	0.000
127	A	183	THR	0	-0.001	-0.006	26.464	-0.002	-0.002	0.000	0.000	0.000
128	A	184	ALA	0	-0.011	-0.003	24.180	-0.003	-0.003	0.000	0.000	0.000
129	A	185	VAL	0	0.001	-0.003	26.289	-0.001	-0.001	0.000	0.000	0.000
130	A	186	ASN	0	-0.012	-0.008	28.590	0.001	0.001	0.000	0.000	0.000
131	A	187	ASN	0	0.042	0.021	29.225	-0.004	-0.004	0.000	0.000	0.000
132	A	188	LEU	0	-0.022	0.010	28.357	-0.002	-0.002	0.000	0.000	0.000
133	A	189	VAL	0	0.006	-0.009	30.939	0.000	0.000	0.000	0.000	0.000
134	A	190	GLU	-1	-0.841	-0.926	33.886	-0.007	-0.007	0.000	0.000	0.000
135	A	191	LYS	1	0.865	0.916	29.691	0.016	0.016	0.000	0.000	0.000
136	A	192	TRP	0	-0.015	-0.015	35.052	0.000	0.000	0.000	0.000	0.000
137	A	193	ILE	0	0.008	-0.006	36.691	0.000	0.000	0.000	0.000	0.000
138	A	194	GLN	0	-0.053	-0.029	37.801	0.000	0.000	0.000	0.000	0.000
139	A	195	LYS	1	0.816	0.914	35.013	0.010	0.010	0.000	0.000	0.000
140	A	196	TYR	0	0.022	0.010	36.755	0.000	0.000	0.000	0.000	0.000
141	A	197	SER	0	-0.004	0.029	41.326	0.001	0.001	0.000	0.000	0.000
142	A	198	LYS	1	0.941	0.955	43.106	0.004	0.004	0.000	0.000	0.000
143	A	199	THR	0	-0.022	-0.007	43.687	0.000	0.000	0.000	0.000	0.000
144	A	200	HIS	0	-0.032	-0.007	41.491	0.000	0.000	0.000	0.000	0.000
145	A	201	ALA	0	0.056	0.038	43.378	0.000	0.000	0.000	0.000	0.000
146	A	202	VAL	0	-0.008	-0.017	39.773	0.000	0.000	0.000	0.000	0.000
147	A	203	PRO	0	0.028	0.023	43.099	0.000	0.000	0.000	0.000	0.000
148	A	204	ALA	0	-0.034	-0.023	43.345	0.001	0.001	0.000	0.000	0.000
149	A	205	ARG	1	0.956	0.974	38.796	-0.013	-0.013	0.000	0.000	0.000
150	A	206	MET	0	-0.003	0.007	42.374	0.001	0.001	0.000	0.000	0.000
151	A	207	GLN	0	-0.032	-0.009	40.260	0.002	0.002	0.000	0.000	0.000
152	A	208	TYR	0	-0.021	-0.035	44.416	0.000	0.000	0.000	0.000	0.000
153	A	209	GLU	-1	-0.855	-0.901	44.539	0.018	0.018	0.000	0.000	0.000
154	A	210	SER	0	-0.018	-0.032	47.948	0.000	0.000	0.000	0.000	0.000
155	A	211	ILE	0	0.013	0.010	50.416	0.000	0.000	0.000	0.000	0.000
156	A	212	SER	0	0.000	0.008	53.002	0.000	0.000	0.000	0.000	0.000
157	A	213	ALA	0	-0.012	-0.012	54.414	0.001	0.001	0.000	0.000	0.000
158	A	214	GLN	0	0.024	-0.002	54.611	0.000	0.000	0.000	0.000	0.000
159	A	215	SER	0	0.017	-0.001	52.899	0.000	0.000	0.000	0.000	0.000
160	A	216	MET	0	0.062	0.035	49.151	0.001	0.001	0.000	0.000	0.000
161	A	217	SER	0	-0.003	0.008	48.067	0.001	0.001	0.000	0.000	0.000
162	A	218	GLN	0	0.074	0.026	47.585	0.001	0.001	0.000	0.000	0.000
163	A	219	LEU	0	-0.020	-0.011	48.531	0.000	0.000	0.000	0.000	0.000
164	A	220	GLN	0	-0.010	-0.020	44.268	0.001	0.001	0.000	0.000	0.000
165	A	221	ALA	0	-0.016	0.001	43.644	0.001	0.001	0.000	0.000	0.000
166	A	222	LYS	1	0.823	0.906	43.827	-0.018	-0.018	0.000	0.000	0.000
167	A	223	PHE	0	-0.043	-0.037	43.711	0.000	0.000	0.000	0.000	0.000
168	A	224	GLY	0	0.060	0.046	40.706	0.001	0.001	0.000	0.000	0.000
169	A	225	ALA	0	0.057	0.033	39.302	-0.002	-0.002	0.000	0.000	0.000
170	A	226	ASP	-1	-0.803	-0.894	39.026	0.022	0.022	0.000	0.000	0.000
171	A	227	PHE	0	0.006	0.007	41.038	-0.002	-0.002	0.000	0.000	0.000
172	A	228	SER	0	-0.006	-0.001	44.604	-0.001	-0.001	0.000	0.000	0.000
173	A	229	LYS	1	0.878	0.933	40.145	-0.023	-0.023	0.000	0.000	0.000
174	A	230	VAL	0	0.000	-0.010	41.545	-0.001	-0.001	0.000	0.000	0.000
175	A	231	GLY	0	0.030	0.011	44.679	-0.001	-0.001	0.000	0.000	0.000
176	A	232	ALA	0	0.005	0.014	47.930	-0.001	-0.001	0.000	0.000	0.000
177	A	233	PRO	0	-0.011	-0.018	48.614	-0.001	-0.001	0.000	0.000	0.000
178	A	234	LEU	0	-0.036	-0.003	50.043	-0.001	-0.001	0.000	0.000	0.000
179	A	235	ASN	0	-0.028	-0.023	53.274	-0.001	-0.001	0.000	0.000	0.000
180	A	236	VAL	0	0.033	0.013	53.077	0.000	0.000	0.000	0.000	0.000
181	A	237	ASP	-1	-0.738	-0.823	55.991	0.009	0.009	0.000	0.000	0.000
182	A	238	PHE	0	0.032	0.004	53.612	0.000	0.000	0.000	0.000	0.000
183	A	239	SER	0	0.007	-0.001	59.080	0.000	0.000	0.000	0.000	0.000
184	A	240	SER	0	-0.034	-0.064	62.504	0.000	0.000	0.000	0.000	0.000
185	A	241	VAL	0	-0.058	-0.002	59.506	0.000	0.000	0.000	0.000	0.000
186	A	242	HIS	0	-0.010	-0.013	58.357	0.000	0.000	0.000	0.000	0.000
187	A	243	LYS	1	0.828	0.931	63.579	-0.008	-0.008	0.000	0.000	0.000
188	A	244	GLY	0	0.081	0.052	66.264	0.000	0.000	0.000	0.000	0.000
189	A	245	GLU	-1	-0.818	-0.922	67.228	0.008	0.008	0.000	0.000	0.000
190	A	246	LYS	1	0.735	0.850	61.086	-0.009	-0.009	0.000	0.000	0.000
191	A	247	GLN	0	0.016	0.020	61.489	0.001	0.001	0.000	0.000	0.000
192	A	248	VAL	0	0.010	-0.008	56.897	0.000	0.000	0.000	0.000	0.000
193	A	249	PHE	0	-0.006	0.002	55.952	0.000	0.000	0.000	0.000	0.000
194	A	250	ILE	0	-0.003	0.000	50.181	0.000	0.000	0.000	0.000	0.000
195	A	251	ALA	0	0.003	0.000	50.418	0.000	0.000	0.000	0.000	0.000
196	A	252	ASN	0	0.011	0.015	43.704	0.000	0.000	0.000	0.000	0.000
197	A	253	PHE	0	0.022	0.005	46.595	0.000	0.000	0.000	0.000	0.000
198	A	254	ARG	1	0.858	0.918	38.997	-0.020	-0.020	0.000	0.000	0.000
199	A	255	GLN	0	0.044	0.023	43.154	0.000	0.000	0.000	0.000	0.000
200	A	256	VAL	0	0.012	0.010	37.106	0.000	0.000	0.000	0.000	0.000
201	A	257	TYR	0	-0.029	-0.020	39.223	-0.001	-0.001	0.000	0.000	0.000
202	A	258	TYR	0	0.027	0.014	33.333	-0.001	-0.001	0.000	0.000	0.000
203	A	259	THR	0	-0.013	-0.021	31.969	0.001	0.001	0.000	0.000	0.000
204	A	260	ALA	0	-0.016	0.009	27.889	-0.002	-0.002	0.000	0.000	0.000
205	A	261	SER	0	0.006	-0.003	27.215	0.002	0.002	0.000	0.000	0.000
206	A	262	VAL	0	-0.029	-0.020	21.416	-0.004	-0.004	0.000	0.000	0.000
207	A	263	ASP	-1	-0.817	-0.915	20.939	0.019	0.019	0.000	0.000	0.000
208	A	264	SER	0	-0.038	-0.027	20.555	0.004	0.004	0.000	0.000	0.000
209	A	265	PRO	0	0.006	0.012	16.058	-0.003	-0.003	0.000	0.000	0.000
210	A	266	ASN	0	-0.007	-0.017	14.122	0.002	0.002	0.000	0.000	0.000
211	A	267	SER	0	0.014	0.008	11.202	0.002	0.002	0.000	0.000	0.000
212	A	268	PRO	0	0.037	0.014	14.281	0.005	0.005	0.000	0.000	0.000
213	A	269	SER	0	-0.043	-0.048	9.121	0.018	0.018	0.000	0.000	0.000
214	A	270	ALA	0	0.010	0.017	9.991	0.091	0.091	0.000	0.000	0.000
215	A	271	LEU	0	0.020	0.010	11.659	-0.030	-0.030	0.000	0.000	0.000
216	A	272	PHE	0	-0.044	-0.018	11.056	-0.042	-0.042	0.000	0.000	0.000
217	A	273	GLY	0	0.021	0.011	9.563	0.093	0.093	0.000	0.000	0.000
218	A	274	SER	0	0.045	0.013	6.472	0.176	0.176	0.000	0.000	0.000
219	A	275	GLY	0	0.015	0.017	5.050	0.455	0.455	0.000	0.000	0.000
220	A	276	ILE	0	-0.063	-0.034	5.555	-0.659	-0.609	-0.001	0.000	-0.049
221	A	277	THR	0	0.038	0.023	8.304	0.020	0.020	0.000	0.000	0.000
222	A	278	PRO	0	0.038	0.002	10.148	-0.026	-0.026	0.000	0.000	0.000
223	A	279	THR	0	0.011	0.006	12.536	-0.026	-0.026	0.000	0.000	0.000
224	A	280	ASP	-1	-0.758	-0.868	12.057	0.333	0.333	0.000	0.000	0.000
225	A	281	LEU	0	0.016	0.020	14.006	-0.030	-0.030	0.000	0.000	0.000
226	A	282	ILE	0	0.004	0.008	16.543	-0.023	-0.023	0.000	0.000	0.000
227	A	283	ASN	0	0.006	0.006	17.342	-0.023	-0.023	0.000	0.000	0.000
228	A	284	ARG	1	0.781	0.871	15.370	-0.199	-0.199	0.000	0.000	0.000
229	A	285	GLY	0	0.002	0.006	20.925	-0.009	-0.009	0.000	0.000	0.000
230	A	286	VAL	0	-0.006	0.002	18.708	-0.008	-0.008	0.000	0.000	0.000
231	A	287	ASN	0	-0.013	-0.015	20.231	0.000	0.000	0.000	0.000	0.000
232	A	288	SER	0	0.038	-0.011	22.744	0.000	0.000	0.000	0.000	0.000
233	A	289	LYS	1	0.916	0.972	25.561	-0.057	-0.057	0.000	0.000	0.000
234	A	290	THR	0	-0.019	-0.002	25.334	-0.006	-0.006	0.000	0.000	0.000
235	A	291	PRO	0	0.008	0.021	23.779	0.008	0.008	0.000	0.000	0.000
236	A	292	PRO	0	0.001	0.016	19.547	-0.003	-0.003	0.000	0.000	0.000
237	A	293	VAL	0	-0.016	-0.019	21.915	-0.003	-0.003	0.000	0.000	0.000
238	A	294	TYR	0	-0.030	-0.039	20.810	0.004	0.004	0.000	0.000	0.000
239	A	295	VAL	0	-0.003	0.000	22.912	-0.006	-0.006	0.000	0.000	0.000
240	A	296	SER	0	-0.001	-0.001	24.500	-0.002	-0.002	0.000	0.000	0.000
241	A	297	ASN	0	-0.019	-0.018	25.562	-0.006	-0.006	0.000	0.000	0.000
242	A	298	VAL	0	0.015	0.012	28.172	0.001	0.001	0.000	0.000	0.000
243	A	299	SER	0	-0.036	-0.023	30.773	-0.002	-0.002	0.000	0.000	0.000
244	A	300	TYR	0	0.028	0.001	29.952	0.001	0.001	0.000	0.000	0.000
245	A	301	GLY	0	0.014	-0.004	36.149	-0.001	-0.001	0.000	0.000	0.000
246	A	302	ARG	1	0.853	0.936	39.902	-0.008	-0.008	0.000	0.000	0.000
247	A	303	ALA	0	0.015	0.002	41.580	0.001	0.001	0.000	0.000	0.000
248	A	304	MET	0	-0.022	-0.004	43.515	-0.001	-0.001	0.000	0.000	0.000
249	A	305	TYR	0	0.015	0.019	42.235	0.000	0.000	0.000	0.000	0.000
250	A	306	VAL	0	-0.006	-0.011	48.291	-0.001	-0.001	0.000	0.000	0.000
251	A	307	LYS	1	0.829	0.925	52.108	-0.009	-0.009	0.000	0.000	0.000
252	A	308	PHE	0	0.024	0.004	54.120	-0.001	-0.001	0.000	0.000	0.000
253	A	309	GLU	-1	-0.822	-0.903	58.322	0.009	0.009	0.000	0.000	0.000
254	A	310	THR	0	-0.021	-0.021	61.450	-0.001	-0.001	0.000	0.000	0.000
255	A	311	THR	0	0.055	0.017	64.439	0.000	0.000	0.000	0.000	0.000
256	A	312	SER	0	-0.029	-0.013	67.002	0.000	0.000	0.000	0.000	0.000
257	A	313	LYS	1	0.910	0.948	66.541	-0.007	-0.007	0.000	0.000	0.000
258	A	314	SER	0	-0.016	0.003	66.492	0.000	0.000	0.000	0.000	0.000
259	A	315	THR	0	0.059	0.011	63.565	0.000	0.000	0.000	0.000	0.000
260	A	316	LYS	1	0.971	0.982	62.694	-0.008	-0.008	0.000	0.000	0.000
261	A	317	VAL	0	-0.013	0.006	60.697	0.000	0.000	0.000	0.000	0.000
262	A	318	GLN	0	0.031	0.014	53.591	0.000	0.000	0.000	0.000	0.000
263	A	319	ALA	0	0.055	0.026	58.008	0.000	0.000	0.000	0.000	0.000
264	A	320	ALA	0	-0.018	-0.008	60.023	0.000	0.000	0.000	0.000	0.000
265	A	321	ILE	0	-0.040	-0.013	54.948	0.000	0.000	0.000	0.000	0.000
266	A	322	ASP	-1	-0.802	-0.890	54.865	0.011	0.011	0.000	0.000	0.000
267	A	323	ALA	0	-0.043	-0.031	56.650	0.000	0.000	0.000	0.000	0.000
268	A	324	VAL	0	-0.055	-0.030	56.830	0.000	0.000	0.000	0.000	0.000
269	A	325	VAL	0	-0.071	-0.021	51.309	0.000	0.000	0.000	0.000	0.000
270	A	326	LYS	1	0.796	0.904	53.887	-0.008	-0.008	0.000	0.000	0.000
271	A	337	GLU	-1	-0.811	-0.893	61.280	0.008	0.008	0.000	0.000	0.000
272	A	338	ASN	0	-0.047	-0.023	64.120	0.000	0.000	0.000	0.000	0.000
273	A	339	ILE	0	0.069	0.027	64.428	0.000	0.000	0.000	0.000	0.000
274	A	340	LEU	0	0.024	0.017	65.965	0.000	0.000	0.000	0.000	0.000
275	A	341	LYS	1	0.897	0.935	65.578	-0.007	-0.007	0.000	0.000	0.000
276	A	342	ASN	0	0.061	0.052	65.810	0.000	0.000	0.000	0.000	0.000
277	A	343	THR	0	-0.028	-0.005	62.076	0.000	0.000	0.000	0.000	0.000
278	A	344	LYS	1	0.897	0.944	62.252	-0.007	-0.007	0.000	0.000	0.000
279	A	345	ILE	0	0.023	0.021	56.749	0.000	0.000	0.000	0.000	0.000
280	A	346	CYS	0	-0.056	-0.025	54.977	0.000	0.000	0.000	0.000	0.000
281	A	347	ALA	0	0.042	0.022	51.781	0.001	0.001	0.000	0.000	0.000
282	A	348	VAL	0	0.014	-0.003	46.637	-0.001	-0.001	0.000	0.000	0.000
283	A	349	VAL	0	-0.004	-0.001	46.479	0.001	0.001	0.000	0.000	0.000
284	A	350	LEU	0	0.017	0.010	39.263	0.000	0.000	0.000	0.000	0.000
285	A	351	GLY	0	0.049	0.014	41.449	0.000	0.000	0.000	0.000	0.000
286	A	352	GLY	0	-0.044	-0.017	42.108	-0.001	-0.001	0.000	0.000	0.000
287	A	353	ASN	0	0.012	0.000	44.883	0.000	0.000	0.000	0.000	0.000
288	A	354	PRO	0	0.014	-0.002	43.899	0.000	0.000	0.000	0.000	0.000
289	A	355	GLY	0	0.051	0.033	47.076	-0.001	-0.001	0.000	0.000	0.000
290	A	356	GLU	-1	-0.843	-0.904	50.832	0.004	0.004	0.000	0.000	0.000
291	A	357	ALA	0	-0.017	0.003	48.420	0.000	0.000	0.000	0.000	0.000
292	A	358	SER	0	-0.010	-0.018	49.156	0.000	0.000	0.000	0.000	0.000
293	A	359	LYS	1	0.931	0.974	50.168	-0.007	-0.007	0.000	0.000	0.000
294	A	360	VAL	0	0.021	0.016	51.500	-0.001	-0.001	0.000	0.000	0.000
295	A	362	THR	0	0.043	0.021	57.852	0.000	0.000	0.000	0.000	0.000
296	A	363	GLY	0	0.023	0.021	59.787	0.000	0.000	0.000	0.000	0.000
297	A	364	ASN	0	-0.047	-0.049	62.035	0.000	0.000	0.000	0.000	0.000
298	A	365	ILE	0	0.050	0.013	58.879	0.000	0.000	0.000	0.000	0.000
299	A	366	ASP	-1	-0.832	-0.902	59.567	0.006	0.006	0.000	0.000	0.000
300	A	367	THR	0	0.048	0.009	59.594	0.000	0.000	0.000	0.000	0.000
301	A	368	LEU	0	-0.056	-0.020	53.612	0.000	0.000	0.000	0.000	0.000
302	A	369	LYS	1	0.973	0.991	55.047	-0.006	-0.006	0.000	0.000	0.000
303	A	370	ASP	-1	-0.892	-0.934	55.458	0.005	0.005	0.000	0.000	0.000
304	A	371	LEU	0	0.013	0.009	52.577	0.000	0.000	0.000	0.000	0.000
305	A	372	ILE	0	-0.017	0.001	50.864	0.000	0.000	0.000	0.000	0.000
306	A	373	GLN	0	0.042	0.009	50.741	0.000	0.000	0.000	0.000	0.000
307	A	374	LYS	1	0.837	0.917	50.452	-0.005	-0.005	0.000	0.000	0.000
308	A	375	GLY	0	-0.016	-0.002	47.740	0.000	0.000	0.000	0.000	0.000
309	A	376	SER	0	-0.036	-0.042	46.680	0.001	0.001	0.000	0.000	0.000
310	A	377	ASN	0	-0.017	-0.016	45.904	0.000	0.000	0.000	0.000	0.000
311	A	378	PHE	0	-0.001	0.010	38.875	0.000	0.000	0.000	0.000	0.000
312	A	379	SER	0	-0.009	-0.009	43.664	-0.001	-0.001	0.000	0.000	0.000
313	A	380	ALA	0	-0.001	0.002	41.868	-0.001	-0.001	0.000	0.000	0.000
314	A	381	GLN	0	0.018	0.012	42.473	-0.001	-0.001	0.000	0.000	0.000
315	A	382	SER	0	-0.018	-0.009	39.651	-0.001	-0.001	0.000	0.000	0.000
316	A	383	PRO	0	-0.011	0.004	35.067	0.001	0.001	0.000	0.000	0.000
317	A	384	ALA	0	-0.004	0.005	37.058	0.000	0.000	0.000	0.000	0.000
318	A	385	VAL	0	0.025	0.012	35.973	0.000	0.000	0.000	0.000	0.000
319	A	386	PRO	0	-0.005	0.001	32.783	0.000	0.000	0.000	0.000	0.000
320	A	387	ILE	0	-0.025	-0.020	35.055	0.000	0.000	0.000	0.000	0.000
321	A	388	SER	0	-0.029	-0.026	35.677	0.000	0.000	0.000	0.000	0.000
322	A	389	TYR	0	-0.034	-0.035	29.802	0.001	0.001	0.000	0.000	0.000
323	A	390	THR	0	-0.016	-0.016	30.030	-0.001	-0.001	0.000	0.000	0.000
324	A	391	THR	0	0.057	0.033	27.214	0.001	0.001	0.000	0.000	0.000
325	A	392	SER	0	-0.013	-0.009	24.999	-0.005	-0.005	0.000	0.000	0.000
326	A	393	PHE	0	0.064	0.030	24.190	0.006	0.006	0.000	0.000	0.000
327	A	394	VAL	0	0.006	-0.006	17.247	-0.001	-0.001	0.000	0.000	0.000
328	A	395	LYS	1	0.808	0.914	19.565	-0.071	-0.071	0.000	0.000	0.000
329	A	396	ASP	-1	-0.755	-0.862	21.089	0.067	0.067	0.000	0.000	0.000
330	A	397	ASN	0	0.017	0.035	20.039	-0.005	-0.005	0.000	0.000	0.000
331	A	398	SER	0	0.004	0.008	23.910	-0.008	-0.008	0.000	0.000	0.000
332	A	399	ILE	0	-0.006	-0.012	27.397	0.003	0.003	0.000	0.000	0.000
333	A	400	ALA	0	-0.040	-0.007	28.451	-0.001	-0.001	0.000	0.000	0.000
334	A	401	THR	0	-0.040	-0.032	30.349	-0.003	-0.003	0.000	0.000	0.000
335	A	402	ILE	0	0.017	0.013	32.557	0.001	0.001	0.000	0.000	0.000
336	A	403	GLN	0	-0.035	-0.029	35.851	-0.001	-0.001	0.000	0.000	0.000
337	A	404	ASN	0	-0.017	0.006	39.388	0.002	0.002	0.000	0.000	0.000
338	A	405	ASN	0	0.038	0.018	42.000	-0.002	-0.002	0.000	0.000	0.000
339	A	406	THR	0	-0.009	-0.002	45.001	0.000	0.000	0.000	0.000	0.000
340	A	407	ASP	-1	-0.764	-0.871	48.085	0.016	0.016	0.000	0.000	0.000
341	A	408	TYR	0	-0.074	-0.071	51.783	0.000	0.000	0.000	0.000	0.000
342	A	409	ILE	0	0.023	0.011	54.453	0.000	0.000	0.000	0.000	0.000
343	A	410	GLU	-1	-0.813	-0.865	57.480	0.012	0.012	0.000	0.000	0.000
344	A	411	THR	0	0.003	-0.007	59.423	0.000	0.000	0.000	0.000	0.000
345	A	412	LYS	1	0.845	0.915	60.856	-0.011	-0.011	0.000	0.000	0.000
346	A	413	VAL	0	0.026	0.025	64.635	0.000	0.000	0.000	0.000	0.000
347	A	414	THR	0	-0.055	-0.036	67.516	0.000	0.000	0.000	0.000	0.000
348	A	415	SER	0	-0.022	-0.024	69.985	0.000	0.000	0.000	0.000	0.000
349	A	416	TYR	0	-0.007	0.028	71.744	0.000	0.000	0.000	0.000	0.000
350	A	417	LYS	1	0.815	0.895	75.170	-0.007	-0.007	0.000	0.000	0.000
351	A	418	ASP	-1	-0.770	-0.897	78.927	0.006	0.006	0.000	0.000	0.000
352	A	419	GLY	0	-0.034	-0.023	82.424	0.000	0.000	0.000	0.000	0.000
353	A	420	ALA	0	-0.033	-0.004	84.116	0.000	0.000	0.000	0.000	0.000
354	A	421	LEU	0	-0.007	-0.001	86.094	0.000	0.000	0.000	0.000	0.000
355	A	422	THR	0	0.011	0.011	88.137	0.000	0.000	0.000	0.000	0.000
356	A	423	LEU	0	-0.059	-0.019	90.095	0.000	0.000	0.000	0.000	0.000
357	A	424	ASN	0	0.023	0.002	93.021	0.000	0.000	0.000	0.000	0.000
358	A	425	HIS	0	-0.083	-0.055	95.278	0.000	0.000	0.000	0.000	0.000
359	A	426	ASP	-1	-0.804	-0.884	98.034	0.004	0.004	0.000	0.000	0.000
360	A	427	GLY	0	0.039	0.001	100.006	0.000	0.000	0.000	0.000	0.000
361	A	428	ALA	0	-0.032	0.008	101.712	0.000	0.000	0.000	0.000	0.000
362	A	429	PHE	0	0.003	-0.004	100.792	0.000	0.000	0.000	0.000	0.000
363	A	430	VAL	0	0.013	0.023	102.709	0.000	0.000	0.000	0.000	0.000
364	A	431	ALA	0	0.023	0.018	98.293	0.000	0.000	0.000	0.000	0.000
365	A	432	ARG	1	0.872	0.929	97.959	-0.004	-0.004	0.000	0.000	0.000
366	A	433	PHE	0	0.019	0.013	94.360	0.000	0.000	0.000	0.000	0.000
367	A	434	TYR	0	0.038	-0.003	92.507	0.000	0.000	0.000	0.000	0.000
368	A	435	VAL	0	0.009	0.007	88.388	0.000	0.000	0.000	0.000	0.000
369	A	436	TYR	0	0.020	-0.001	87.060	0.000	0.000	0.000	0.000	0.000
370	A	437	TRP	0	-0.010	0.006	84.461	0.000	0.000	0.000	0.000	0.000
371	A	438	GLU	-1	-0.902	-0.953	80.837	0.007	0.007	0.000	0.000	0.000
372	A	439	GLU	-1	-0.790	-0.853	82.421	0.006	0.006	0.000	0.000	0.000
373	A	440	LEU	0	0.009	0.003	76.724	0.000	0.000	0.000	0.000	0.000
374	A	441	GLY	0	-0.017	-0.015	80.939	0.000	0.000	0.000	0.000	0.000
375	A	442	HIS	0	-0.015	0.018	76.951	0.000	0.000	0.000	0.000	0.000
376	A	443	ASP	-1	-0.817	-0.903	82.028	0.006	0.006	0.000	0.000	0.000
377	A	444	ALA	0	-0.025	-0.025	83.553	0.000	0.000	0.000	0.000	0.000
378	A	445	ASP	-1	-0.932	-0.948	80.747	0.006	0.006	0.000	0.000	0.000
379	A	446	GLY	0	-0.016	-0.004	79.277	0.000	0.000	0.000	0.000	0.000
380	A	447	TYR	0	-0.050	-0.028	75.580	0.000	0.000	0.000	0.000	0.000
381	A	448	GLU	-1	-0.854	-0.914	74.421	0.008	0.008	0.000	0.000	0.000
382	A	449	THR	0	-0.025	-0.019	78.374	0.000	0.000	0.000	0.000	0.000
383	A	450	ILE	0	0.018	-0.013	78.037	0.000	0.000	0.000	0.000	0.000
384	A	451	ARG	1	0.852	0.917	82.294	-0.006	-0.006	0.000	0.000	0.000
385	A	452	SER	0	0.001	0.011	85.574	0.000	0.000	0.000	0.000	0.000
386	A	453	ARG	1	0.846	0.894	86.559	-0.006	-0.006	0.000	0.000	0.000
387	A	454	SER	0	-0.002	-0.013	88.890	0.000	0.000	0.000	0.000	0.000
388	A	455	TRP	0	0.028	0.029	91.498	0.000	0.000	0.000	0.000	0.000
389	A	456	SER	0	0.025	0.006	93.600	0.000	0.000	0.000	0.000	0.000
390	A	457	GLY	0	0.010	0.012	96.855	0.000	0.000	0.000	0.000	0.000
391	A	458	ASN	0	0.014	-0.001	92.569	0.000	0.000	0.000	0.000	0.000
392	A	459	GLY	0	0.001	0.005	96.819	0.000	0.000	0.000	0.000	0.000
393	A	460	TYR	0	-0.012	0.009	99.159	0.000	0.000	0.000	0.000	0.000
394	A	461	ASN	0	0.001	-0.001	100.872	0.000	0.000	0.000	0.000	0.000
395	A	462	ARG	1	0.819	0.916	99.043	-0.004	-0.004	0.000	0.000	0.000
396	A	463	GLY	0	0.048	0.001	102.317	0.000	0.000	0.000	0.000	0.000
397	A	464	ALA	0	-0.001	-0.007	102.710	0.000	0.000	0.000	0.000	0.000
398	A	465	HIS	0	0.014	0.019	102.156	0.000	0.000	0.000	0.000	0.000
399	A	466	TYR	0	-0.025	0.003	97.757	0.000	0.000	0.000	0.000	0.000
400	A	467	SER	0	0.002	-0.020	96.334	0.000	0.000	0.000	0.000	0.000
401	A	468	THR	0	-0.032	-0.010	94.937	0.000	0.000	0.000	0.000	0.000
402	A	469	THR	0	0.001	-0.013	91.220	0.000	0.000	0.000	0.000	0.000
403	A	470	LEU	0	-0.001	0.011	89.862	0.000	0.000	0.000	0.000	0.000
404	A	471	ARG	1	0.961	0.964	88.498	-0.005	-0.005	0.000	0.000	0.000
405	A	472	PHE	0	-0.002	0.002	84.731	0.000	0.000	0.000	0.000	0.000
406	A	473	LYS	1	0.853	0.929	82.833	-0.006	-0.006	0.000	0.000	0.000
407	A	474	GLY	0	0.030	0.006	79.757	0.000	0.000	0.000	0.000	0.000
408	A	475	ASN	0	-0.095	-0.052	79.024	0.000	0.000	0.000	0.000	0.000
409	A	476	VAL	0	-0.013	0.000	80.618	0.000	0.000	0.000	0.000	0.000
410	A	477	ARG	1	0.926	0.956	73.847	-0.008	-0.008	0.000	0.000	0.000
411	A	478	ASN	0	0.046	0.018	77.383	0.000	0.000	0.000	0.000	0.000
412	A	479	ILE	0	0.009	0.016	80.540	0.000	0.000	0.000	0.000	0.000
413	A	480	ARG	1	0.905	0.962	82.588	-0.006	-0.006	0.000	0.000	0.000
414	A	481	VAL	0	0.016	0.006	84.925	0.000	0.000	0.000	0.000	0.000
415	A	482	LYS	1	0.881	0.961	87.206	-0.005	-0.005	0.000	0.000	0.000
416	A	483	VAL	0	0.009	0.005	89.926	0.000	0.000	0.000	0.000	0.000
417	A	484	LEU	0	-0.008	-0.016	92.791	0.000	0.000	0.000	0.000	0.000
418	A	485	GLY	0	0.059	0.024	95.592	0.000	0.000	0.000	0.000	0.000
419	A	486	ALA	0	0.012	0.017	98.750	0.000	0.000	0.000	0.000	0.000
420	A	487	THR	0	-0.056	-0.041	99.995	0.000	0.000	0.000	0.000	0.000
421	A	488	GLY	0	0.043	0.043	102.387	0.000	0.000	0.000	0.000	0.000
422	A	489	LEU	0	-0.005	-0.033	104.284	0.000	0.000	0.000	0.000	0.000
423	A	490	ALA	0	0.018	0.028	106.514	0.000	0.000	0.000	0.000	0.000
424	A	491	TRP	0	-0.010	-0.009	107.335	0.000	0.000	0.000	0.000	0.000
425	A	492	GLU	-1	-0.913	-0.936	104.415	0.004	0.004	0.000	0.000	0.000
426	A	493	PRO	0	-0.005	-0.006	101.054	0.000	0.000	0.000	0.000	0.000
427	A	494	TRP	0	0.015	-0.010	98.696	0.000	0.000	0.000	0.000	0.000
428	A	495	ARG	1	0.924	0.956	95.424	-0.005	-0.005	0.000	0.000	0.000
429	A	496	LEU	0	-0.014	-0.015	90.170	0.000	0.000	0.000	0.000	0.000
430	A	497	ILE	0	0.007	0.018	91.903	0.000	0.000	0.000	0.000	0.000
431	A	498	TYR	0	-0.041	-0.046	83.977	0.000	0.000	0.000	0.000	0.000
432	A	499	SER	0	0.003	-0.013	85.824	0.000	0.000	0.000	0.000	0.000
433	A	500	LYS	1	0.915	0.966	80.151	-0.007	-0.007	0.000	0.000	0.000
434	A	501	ASN	0	-0.005	-0.018	80.186	0.000	0.000	0.000	0.000	0.000
435	A	502	ASP	-1	-0.851	-0.930	76.541	0.008	0.008	0.000	0.000	0.000
436	A	503	LEU	0	-0.002	0.010	77.993	0.000	0.000	0.000	0.000	0.000
437	A	504	PRO	0	0.010	-0.002	75.808	0.000	0.000	0.000	0.000	0.000
438	A	505	LEU	0	0.005	0.016	78.039	0.000	0.000	0.000	0.000	0.000
439	A	506	VAL	0	-0.059	-0.024	78.790	0.000	0.000	0.000	0.000	0.000
440	A	507	PRO	0	0.023	0.001	79.468	0.000	0.000	0.000	0.000	0.000
441	A	508	GLN	0	-0.012	-0.011	82.406	0.000	0.000	0.000	0.000	0.000
442	A	509	ARG	1	0.826	0.915	80.115	-0.006	-0.006	0.000	0.000	0.000
443	A	510	ASN	0	0.018	-0.001	85.437	0.000	0.000	0.000	0.000	0.000
444	A	511	ILE	0	-0.003	0.007	86.356	0.000	0.000	0.000	0.000	0.000
445	A	512	SER	0	0.018	-0.004	89.604	0.000	0.000	0.000	0.000	0.000
446	A	513	THR	0	-0.065	-0.043	92.299	0.000	0.000	0.000	0.000	0.000
447	A	514	TRP	0	0.053	0.040	91.670	0.000	0.000	0.000	0.000	0.000
448	A	515	GLY	0	0.014	0.004	97.097	0.000	0.000	0.000	0.000	0.000
449	A	516	THR	0	-0.021	-0.019	98.664	0.000	0.000	0.000	0.000	0.000
450	A	517	THR	0	0.047	0.006	99.792	0.000	0.000	0.000	0.000	0.000
451	A	518	LEU	0	-0.034	0.000	99.431	0.000	0.000	0.000	0.000	0.000
452	A	519	HIS	0	0.000	-0.006	94.450	0.000	0.000	0.000	0.000	0.000
453	A	520	PRO	0	0.002	0.005	95.280	0.000	0.000	0.000	0.000	0.000
454	A	521	GLN	0	-0.006	-0.007	90.432	0.000	0.000	0.000	0.000	0.000
455	A	522	PHE	0	0.001	-0.006	86.544	0.000	0.000	0.000	0.000	0.000
456	A	523	GLU	-1	-0.859	-0.905	87.980	0.005	0.005	0.000	0.000	0.000
457	A	524	ASP	-1	-0.817	-0.874	83.452	0.006	0.006	0.000	0.000	0.000
458	A	525	LYS	1	0.968	0.995	84.053	-0.005	-0.005	0.000	0.000	0.000
459	A	526	VAL	0	-0.008	-0.009	79.527	0.000	0.000	0.000	0.000	0.000
460	A	527	VAL	0	0.011	0.007	82.258	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:57:SER)