FMO DATABASE

FMODB ID: YQ2Y2

Calculation Name: 3HAG-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HAG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9IVZ8

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	490
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8155491.765967
FMO2-HF: Nuclear repulsion	7972027.7619
FMO2-HF: Total energy	-183464.004067
FMO2-MP2: Total energy	-184006.753281

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:117:ACE )

Summations of interaction energy for fragment #1(A:117:ACE )

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.
1.949	2.535	-0.004	-0.255	-0.326	0

Interaction energy analysis for fragmet #1(A:117:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.036

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	119	THR	0	-0.061	-0.049	3.862	1.480	2.066	-0.004	-0.255	-0.326
4	A	120	ALA	0	-0.007	0.016	6.241	0.262	0.262	0.000	0.000	0.000
5	A	121	PRO	0	-0.036	-0.010	7.087	-0.120	-0.120	0.000	0.000	0.000
6	A	122	VAL	0	-0.025	-0.017	10.138	0.067	0.067	0.000	0.000	0.000
7	A	123	PRO	0	-0.038	-0.027	12.506	0.004	0.004	0.000	0.000	0.000
8	A	124	ASP	-1	-0.844	-0.909	14.488	0.124	0.124	0.000	0.000	0.000
9	A	125	VAL	0	-0.072	-0.045	17.104	-0.012	-0.012	0.000	0.000	0.000
10	A	126	ASP	-1	-0.875	-0.931	18.633	0.033	0.033	0.000	0.000	0.000
11	A	127	SER	0	-0.036	-0.014	20.080	-0.005	-0.005	0.000	0.000	0.000
12	A	128	ARG	1	0.931	0.940	15.753	0.069	0.069	0.000	0.000	0.000
13	A	129	GLY	0	-0.025	-0.006	22.948	0.007	0.007	0.000	0.000	0.000
14	A	130	ALA	0	-0.037	-0.013	24.661	0.002	0.002	0.000	0.000	0.000
15	A	131	ILE	0	0.019	0.039	22.960	-0.003	-0.003	0.000	0.000	0.000
16	A	132	LEU	0	-0.025	-0.021	22.685	-0.005	-0.005	0.000	0.000	0.000
17	A	133	ARG	1	0.861	0.938	24.589	0.069	0.069	0.000	0.000	0.000
18	A	134	ARG	1	0.891	0.944	25.754	0.033	0.033	0.000	0.000	0.000
19	A	135	GLN	0	-0.003	-0.013	28.304	0.003	0.003	0.000	0.000	0.000
20	A	136	TYR	0	-0.059	-0.017	30.648	-0.001	-0.001	0.000	0.000	0.000
21	A	137	ASN	0	0.008	-0.004	34.285	-0.002	-0.002	0.000	0.000	0.000
22	A	138	LEU	0	-0.024	0.004	36.996	0.000	0.000	0.000	0.000	0.000
23	A	139	SER	0	0.054	0.018	39.950	0.000	0.000	0.000	0.000	0.000
24	A	140	THR	0	-0.030	0.006	43.646	0.001	0.001	0.000	0.000	0.000
25	A	141	SER	0	0.025	0.021	46.806	-0.001	-0.001	0.000	0.000	0.000
26	A	142	PRO	0	-0.029	-0.023	49.287	0.000	0.000	0.000	0.000	0.000
27	A	143	LEU	0	0.018	0.003	50.872	0.001	0.001	0.000	0.000	0.000
28	A	144	THR	0	0.055	0.015	54.114	0.000	0.000	0.000	0.000	0.000
29	A	145	SER	0	0.013	0.024	57.830	0.001	0.001	0.000	0.000	0.000
30	A	146	THR	0	-0.024	-0.027	61.058	0.000	0.000	0.000	0.000	0.000
31	A	147	ILE	0	-0.041	-0.044	63.867	0.000	0.000	0.000	0.000	0.000
32	A	148	ALA	0	0.101	0.077	66.453	0.000	0.000	0.000	0.000	0.000
33	A	149	THR	0	-0.032	-0.012	69.684	0.000	0.000	0.000	0.000	0.000
34	A	150	GLY	0	0.021	0.033	67.313	0.000	0.000	0.000	0.000	0.000
35	A	151	THR	0	-0.094	-0.052	66.788	-0.001	-0.001	0.000	0.000	0.000
36	A	152	ASN	0	0.011	-0.004	63.268	-0.001	-0.001	0.000	0.000	0.000
37	A	153	LEU	0	-0.012	0.006	61.491	0.001	0.001	0.000	0.000	0.000
38	A	154	VAL	0	0.032	0.021	55.729	-0.001	-0.001	0.000	0.000	0.000
39	A	155	LEU	0	-0.088	-0.047	55.539	0.000	0.000	0.000	0.000	0.000
40	A	156	TYR	0	-0.047	-0.055	47.185	0.000	0.000	0.000	0.000	0.000
41	A	157	ALA	0	0.017	0.009	51.399	-0.001	-0.001	0.000	0.000	0.000
42	A	158	ALA	0	0.022	0.029	47.185	0.001	0.001	0.000	0.000	0.000
43	A	159	PRO	0	0.043	0.030	46.015	-0.001	-0.001	0.000	0.000	0.000
44	A	160	LEU	0	-0.030	-0.029	41.165	0.000	0.000	0.000	0.000	0.000
45	A	161	SER	0	0.080	0.040	40.155	0.000	0.000	0.000	0.000	0.000
46	A	162	SER	0	0.054	-0.001	35.856	-0.001	-0.001	0.000	0.000	0.000
47	A	163	LEU	0	-0.004	0.006	37.905	0.000	0.000	0.000	0.000	0.000
48	A	164	LEU	0	0.010	0.022	40.719	0.001	0.001	0.000	0.000	0.000
49	A	165	PRO	0	0.031	0.017	42.757	-0.001	-0.001	0.000	0.000	0.000
50	A	166	LEU	0	-0.041	-0.020	41.428	-0.001	-0.001	0.000	0.000	0.000
51	A	167	GLN	0	-0.004	-0.008	44.268	0.000	0.000	0.000	0.000	0.000
52	A	168	ASP	-1	-0.934	-0.958	47.284	-0.010	-0.010	0.000	0.000	0.000
53	A	169	GLY	0	-0.017	-0.009	49.691	0.000	0.000	0.000	0.000	0.000
54	A	170	THR	0	0.035	0.030	46.125	0.000	0.000	0.000	0.000	0.000
55	A	171	ASN	0	-0.035	-0.027	43.677	-0.001	-0.001	0.000	0.000	0.000
56	A	172	THR	0	0.016	-0.004	37.818	0.002	0.002	0.000	0.000	0.000
57	A	173	HIS	0	0.019	0.010	37.768	-0.003	-0.003	0.000	0.000	0.000
58	A	174	ILE	0	0.051	0.012	32.279	0.002	0.002	0.000	0.000	0.000
59	A	175	MET	0	0.011	0.038	33.402	0.000	0.000	0.000	0.000	0.000
60	A	176	ALA	0	0.033	0.029	34.957	0.001	0.001	0.000	0.000	0.000
61	A	177	THR	0	-0.087	-0.076	32.541	0.003	0.003	0.000	0.000	0.000
62	A	178	GLU	-1	-0.924	-0.983	28.794	-0.023	-0.023	0.000	0.000	0.000
63	A	179	ALA	0	0.001	-0.018	31.004	0.002	0.002	0.000	0.000	0.000
64	A	180	SER	0	-0.005	0.018	33.059	0.003	0.003	0.000	0.000	0.000
65	A	181	ASN	0	-0.007	-0.022	29.844	0.004	0.004	0.000	0.000	0.000
66	A	182	TYR	0	0.012	0.005	26.030	0.004	0.004	0.000	0.000	0.000
67	A	183	ALA	0	0.046	0.036	31.578	0.000	0.000	0.000	0.000	0.000
68	A	184	GLN	0	0.026	0.005	32.725	-0.002	-0.002	0.000	0.000	0.000
69	A	185	TYR	0	-0.029	-0.016	32.275	-0.003	-0.003	0.000	0.000	0.000
70	A	186	ARG	1	0.952	0.986	31.188	0.034	0.034	0.000	0.000	0.000
71	A	187	VAL	0	-0.003	0.000	33.561	-0.003	-0.003	0.000	0.000	0.000
72	A	188	VAL	0	-0.007	-0.001	31.192	0.000	0.000	0.000	0.000	0.000
73	A	189	ARG	1	0.899	0.943	31.245	0.059	0.059	0.000	0.000	0.000
74	A	190	ALA	0	0.063	0.022	36.533	0.001	0.001	0.000	0.000	0.000
75	A	191	THR	0	-0.055	-0.029	39.302	-0.001	-0.001	0.000	0.000	0.000
76	A	192	ILE	0	0.012	0.032	41.743	0.000	0.000	0.000	0.000	0.000
77	A	193	ARG	1	0.882	0.915	39.962	0.037	0.037	0.000	0.000	0.000
78	A	194	TYR	0	0.059	0.030	46.023	0.001	0.001	0.000	0.000	0.000
79	A	195	ARG	1	0.934	0.976	41.827	0.031	0.031	0.000	0.000	0.000
80	A	196	PRO	0	-0.006	-0.003	49.518	0.001	0.001	0.000	0.000	0.000
81	A	197	LEU	0	-0.068	-0.022	50.570	-0.001	-0.001	0.000	0.000	0.000
82	A	198	VAL	0	-0.041	0.008	54.119	0.001	0.001	0.000	0.000	0.000
83	A	199	PRO	0	-0.006	0.011	57.447	-0.001	-0.001	0.000	0.000	0.000
84	A	200	SER	0	0.029	-0.012	59.666	0.000	0.000	0.000	0.000	0.000
85	A	201	ALA	0	0.001	0.004	61.650	0.000	0.000	0.000	0.000	0.000
86	A	202	VAL	0	-0.045	-0.002	62.083	0.001	0.001	0.000	0.000	0.000
87	A	203	GLY	0	0.047	0.020	62.989	-0.001	-0.001	0.000	0.000	0.000
88	A	204	GLY	0	0.000	-0.006	64.885	0.001	0.001	0.000	0.000	0.000
89	A	205	TYR	0	-0.038	-0.009	58.634	0.000	0.000	0.000	0.000	0.000
90	A	206	ALA	0	0.052	0.020	60.317	-0.001	-0.001	0.000	0.000	0.000
91	A	207	ILE	0	-0.012	0.015	54.493	0.001	0.001	0.000	0.000	0.000
92	A	208	SER	0	0.019	0.015	55.208	0.000	0.000	0.000	0.000	0.000
93	A	209	ILE	0	0.009	0.031	48.765	0.001	0.001	0.000	0.000	0.000
94	A	210	SER	0	-0.024	-0.013	51.724	0.000	0.000	0.000	0.000	0.000
95	A	211	PHE	0	0.026	-0.008	44.668	0.000	0.000	0.000	0.000	0.000
96	A	212	TRP	0	0.035	0.013	49.745	0.000	0.000	0.000	0.000	0.000
97	A	213	PRO	0	-0.012	-0.016	47.431	0.000	0.000	0.000	0.000	0.000
98	A	214	GLN	0	0.011	0.008	48.308	0.001	0.001	0.000	0.000	0.000
99	A	215	THR	0	-0.003	-0.001	48.161	0.000	0.000	0.000	0.000	0.000
100	A	216	THR	0	0.004	0.014	50.745	0.001	0.001	0.000	0.000	0.000
101	A	217	THR	0	-0.073	-0.031	53.229	0.001	0.001	0.000	0.000	0.000
102	A	218	THR	0	0.018	0.008	55.532	-0.001	-0.001	0.000	0.000	0.000
103	A	219	PRO	0	-0.035	-0.009	55.355	0.000	0.000	0.000	0.000	0.000
104	A	220	THR	0	0.050	0.020	58.215	0.000	0.000	0.000	0.000	0.000
105	A	221	SER	0	0.029	0.026	61.453	0.000	0.000	0.000	0.000	0.000
106	A	222	VAL	0	0.013	0.004	58.847	-0.001	-0.001	0.000	0.000	0.000
107	A	223	ASP	-1	-0.895	-0.952	61.031	-0.012	-0.012	0.000	0.000	0.000
108	A	224	MET	0	0.038	0.011	61.787	-0.001	-0.001	0.000	0.000	0.000
109	A	225	ASN	0	0.003	-0.079	61.699	-0.001	-0.001	0.000	0.000	0.000
110	A	226	SER	0	-0.005	0.007	61.667	0.000	0.000	0.000	0.000	0.000
111	A	227	ILE	0	-0.005	-0.007	56.332	0.000	0.000	0.000	0.000	0.000
112	A	228	THR	0	-0.077	0.012	57.559	-0.001	-0.001	0.000	0.000	0.000
113	A	229	SER	0	-0.057	-0.022	59.381	-0.001	-0.001	0.000	0.000	0.000
114	A	230	THR	0	-0.027	0.001	54.928	0.000	0.000	0.000	0.000	0.000
115	A	231	ASP	-1	-0.859	-0.935	51.366	-0.020	-0.020	0.000	0.000	0.000
116	A	232	VAL	0	-0.014	0.011	47.994	-0.001	-0.001	0.000	0.000	0.000
117	A	233	ARG	1	0.956	0.994	51.154	0.020	0.020	0.000	0.000	0.000
118	A	234	ILE	0	-0.021	-0.012	50.321	-0.001	-0.001	0.000	0.000	0.000
119	A	235	LEU	0	-0.014	-0.019	53.399	0.001	0.001	0.000	0.000	0.000
120	A	236	VAL	0	-0.029	-0.022	53.245	-0.001	-0.001	0.000	0.000	0.000
121	A	237	GLN	0	0.017	-0.001	56.163	0.002	0.002	0.000	0.000	0.000
122	A	238	PRO	0	-0.008	-0.007	57.653	0.000	0.000	0.000	0.000	0.000
123	A	239	GLY	0	0.025	0.024	56.851	0.000	0.000	0.000	0.000	0.000
124	A	240	ILE	0	-0.034	-0.001	54.745	-0.001	-0.001	0.000	0.000	0.000
125	A	241	ALA	0	0.021	-0.003	49.479	0.001	0.001	0.000	0.000	0.000
126	A	242	SER	0	-0.056	-0.023	49.936	-0.001	-0.001	0.000	0.000	0.000
127	A	243	GLU	-1	-0.874	-0.939	43.708	-0.037	-0.037	0.000	0.000	0.000
128	A	244	LEU	0	0.011	0.015	46.286	0.000	0.000	0.000	0.000	0.000
129	A	245	VAL	0	0.003	-0.004	41.422	0.000	0.000	0.000	0.000	0.000
130	A	246	ILE	0	-0.013	0.003	42.202	0.001	0.001	0.000	0.000	0.000
131	A	247	PRO	0	0.013	0.011	41.900	-0.002	-0.002	0.000	0.000	0.000
132	A	248	SER	0	0.076	0.022	38.511	0.001	0.001	0.000	0.000	0.000
133	A	249	GLU	-1	-0.913	-0.961	40.389	-0.021	-0.021	0.000	0.000	0.000
134	A	250	ARG	1	0.868	0.922	42.709	0.023	0.023	0.000	0.000	0.000
135	A	251	LEU	0	-0.016	-0.004	38.306	0.002	0.002	0.000	0.000	0.000
136	A	252	HIS	0	-0.062	-0.058	36.194	0.001	0.001	0.000	0.000	0.000
137	A	253	TYR	0	-0.030	0.009	39.580	0.001	0.001	0.000	0.000	0.000
138	A	254	ARG	0	-0.026	0.008	42.210	0.003	0.003	0.000	0.000	0.000
139	A	255	ASN	0	0.012	-0.011	39.402	-0.001	-0.001	0.000	0.000	0.000
140	A	256	GLN	0	-0.031	-0.015	34.726	0.000	0.000	0.000	0.000	0.000
141	A	257	GLY	0	0.038	0.032	36.004	-0.002	-0.002	0.000	0.000	0.000
142	A	258	TRP	0	-0.091	-0.042	29.913	0.000	0.000	0.000	0.000	0.000
143	A	259	ARG	1	0.866	0.950	36.607	0.015	0.015	0.000	0.000	0.000
144	A	260	SER	0	0.010	-0.006	36.811	0.001	0.001	0.000	0.000	0.000
145	A	261	VAL	0	-0.069	-0.057	34.237	-0.002	-0.002	0.000	0.000	0.000
146	A	262	GLU	-1	-0.825	-0.926	37.579	0.005	0.005	0.000	0.000	0.000
147	A	263	THR	0	-0.015	-0.002	40.177	-0.001	-0.001	0.000	0.000	0.000
148	A	264	SER	0	-0.041	-0.002	43.723	0.000	0.000	0.000	0.000	0.000
149	A	265	GLY	0	-0.008	-0.001	45.012	0.001	0.001	0.000	0.000	0.000
150	A	266	VAL	0	-0.003	-0.005	43.087	0.001	0.001	0.000	0.000	0.000
151	A	267	ALA	0	0.007	0.014	46.424	-0.001	-0.001	0.000	0.000	0.000
152	A	268	GLU	-1	-0.756	-0.931	46.520	-0.008	-0.008	0.000	0.000	0.000
153	A	269	GLU	-1	-0.802	-0.936	46.078	-0.011	-0.011	0.000	0.000	0.000
154	A	270	GLU	-1	-0.988	-0.985	41.594	-0.003	-0.003	0.000	0.000	0.000
155	A	271	ALA	0	0.022	0.019	41.333	0.000	0.000	0.000	0.000	0.000
156	A	272	THR	0	-0.033	-0.012	42.234	-0.001	-0.001	0.000	0.000	0.000
157	A	273	SER	0	-0.044	-0.023	40.138	-0.001	-0.001	0.000	0.000	0.000
158	A	274	GLY	0	0.033	0.021	42.619	-0.002	-0.002	0.000	0.000	0.000
159	A	275	LEU	0	0.001	0.012	46.039	0.000	0.000	0.000	0.000	0.000
160	A	276	VAL	0	-0.039	-0.007	45.444	-0.001	-0.001	0.000	0.000	0.000
161	A	277	MET	0	-0.003	-0.011	48.675	0.001	0.001	0.000	0.000	0.000
162	A	278	LEU	0	-0.015	-0.009	51.574	-0.001	-0.001	0.000	0.000	0.000
163	A	279	CYS	0	-0.023	-0.015	53.424	0.001	0.001	0.000	0.000	0.000
164	A	280	ILE	0	0.003	0.005	57.197	-0.001	-0.001	0.000	0.000	0.000
165	A	281	HIS	1	0.835	0.900	58.679	0.015	0.015	0.000	0.000	0.000
166	A	282	GLY	0	0.061	0.039	62.827	-0.001	-0.001	0.000	0.000	0.000
167	A	283	SER	0	0.010	-0.007	64.902	0.000	0.000	0.000	0.000	0.000
168	A	284	PRO	0	-0.031	-0.001	63.015	0.000	0.000	0.000	0.000	0.000
169	A	285	VAL	0	0.038	0.009	65.150	0.001	0.001	0.000	0.000	0.000
170	A	286	ASN	0	-0.025	-0.021	66.668	-0.001	-0.001	0.000	0.000	0.000
171	A	287	SER	0	0.013	0.008	67.350	0.001	0.001	0.000	0.000	0.000
172	A	288	TYR	0	0.020	-0.007	65.609	0.000	0.000	0.000	0.000	0.000
173	A	289	THR	0	-0.019	0.000	70.356	0.000	0.000	0.000	0.000	0.000
174	A	290	ASN	0	-0.032	-0.005	71.603	0.000	0.000	0.000	0.000	0.000
175	A	291	THR	0	-0.021	-0.005	70.096	0.001	0.001	0.000	0.000	0.000
176	A	292	PRO	0	0.045	0.016	68.851	-0.001	-0.001	0.000	0.000	0.000
177	A	293	TYR	0	-0.060	-0.037	59.060	0.000	0.000	0.000	0.000	0.000
178	A	294	THR	0	-0.037	-0.048	63.162	0.000	0.000	0.000	0.000	0.000
179	A	295	GLY	0	0.065	0.042	60.638	0.000	0.000	0.000	0.000	0.000
180	A	296	ALA	0	-0.039	-0.006	55.136	0.000	0.000	0.000	0.000	0.000
181	A	297	LEU	0	0.033	0.014	56.182	0.000	0.000	0.000	0.000	0.000
182	A	298	GLY	0	0.120	0.035	52.661	-0.001	-0.001	0.000	0.000	0.000
183	A	299	LEU	0	-0.043	0.000	46.245	0.001	0.001	0.000	0.000	0.000
184	A	300	LEU	0	0.002	0.001	46.741	-0.001	-0.001	0.000	0.000	0.000
185	A	301	ASP	-1	-0.859	-0.953	43.006	-0.029	-0.029	0.000	0.000	0.000
186	A	302	PHE	0	-0.020	-0.016	40.879	-0.001	-0.001	0.000	0.000	0.000
187	A	303	ALA	0	-0.023	-0.006	37.783	-0.001	-0.001	0.000	0.000	0.000
188	A	304	LEU	0	-0.003	-0.011	36.459	0.000	0.000	0.000	0.000	0.000
189	A	305	GLU	-1	-0.844	-0.904	30.500	-0.063	-0.063	0.000	0.000	0.000
190	A	306	LEU	0	-0.018	-0.018	31.785	0.002	0.002	0.000	0.000	0.000
191	A	307	GLU	-1	-0.901	-0.960	28.266	-0.047	-0.047	0.000	0.000	0.000
192	A	308	PHE	0	0.016	0.037	28.349	0.004	0.004	0.000	0.000	0.000
193	A	309	ARG	1	0.918	0.968	27.594	0.008	0.008	0.000	0.000	0.000
194	A	310	ASN	0	0.026	-0.005	27.789	0.003	0.003	0.000	0.000	0.000
195	A	311	LEU	0	0.006	0.024	25.548	-0.002	-0.002	0.000	0.000	0.000
196	A	312	THR	0	-0.023	-0.027	29.097	0.003	0.003	0.000	0.000	0.000
197	A	313	PRO	0	-0.018	-0.024	29.696	-0.003	-0.003	0.000	0.000	0.000
198	A	314	GLY	0	0.006	0.001	31.969	0.001	0.001	0.000	0.000	0.000
199	A	315	ASN	0	-0.034	0.008	34.655	0.001	0.001	0.000	0.000	0.000
200	A	316	THR	0	0.038	0.022	36.568	-0.001	-0.001	0.000	0.000	0.000
201	A	317	ASN	0	-0.010	0.024	38.428	0.001	0.001	0.000	0.000	0.000
202	A	318	THR	0	0.037	-0.001	36.285	-0.001	-0.001	0.000	0.000	0.000
203	A	319	ARG	1	0.907	0.973	39.291	-0.004	-0.004	0.000	0.000	0.000
204	A	320	VAL	0	0.020	0.020	42.624	0.001	0.001	0.000	0.000	0.000
205	A	321	SER	0	-0.002	-0.016	45.040	0.000	0.000	0.000	0.000	0.000
206	A	322	ARG	1	0.926	0.975	48.706	0.011	0.011	0.000	0.000	0.000
207	A	323	TYR	0	-0.025	-0.014	50.820	0.000	0.000	0.000	0.000	0.000
208	A	324	SER	0	0.016	0.000	54.511	0.000	0.000	0.000	0.000	0.000
209	A	325	SER	0	-0.021	-0.007	57.545	0.000	0.000	0.000	0.000	0.000
210	A	326	SER	0	-0.004	-0.010	61.238	0.000	0.000	0.000	0.000	0.000
211	A	327	ALA	0	0.037	0.025	64.015	0.000	0.000	0.000	0.000	0.000
212	A	328	ARG	1	0.936	0.969	67.271	0.004	0.004	0.000	0.000	0.000
213	A	329	HIS	0	0.001	0.014	64.762	0.001	0.001	0.000	0.000	0.000
214	A	330	LYS	1	0.957	0.980	68.873	0.002	0.002	0.000	0.000	0.000
215	A	331	LEU	0	-0.037	0.003	66.009	0.000	0.000	0.000	0.000	0.000
216	A	332	ARG	1	0.982	0.989	69.621	0.002	0.002	0.000	0.000	0.000
217	A	333	ARG	1	0.924	0.975	70.113	0.001	0.001	0.000	0.000	0.000
218	A	334	GLY	0	0.049	0.036	70.269	0.000	0.000	0.000	0.000	0.000
219	A	335	PRO	0	-0.024	-0.021	69.933	0.000	0.000	0.000	0.000	0.000
220	A	336	ASP	-1	-0.877	-0.940	68.121	0.001	0.001	0.000	0.000	0.000
221	A	337	GLY	0	-0.055	-0.023	71.481	0.000	0.000	0.000	0.000	0.000
222	A	338	THR	0	-0.016	-0.002	66.466	0.000	0.000	0.000	0.000	0.000
223	A	339	ALA	0	-0.040	-0.025	66.399	0.000	0.000	0.000	0.000	0.000
224	A	340	GLU	-1	-0.877	-0.940	65.276	0.001	0.001	0.000	0.000	0.000
225	A	341	LEU	0	-0.054	-0.031	62.825	0.000	0.000	0.000	0.000	0.000
226	A	342	THR	0	-0.019	0.003	64.138	0.000	0.000	0.000	0.000	0.000
227	A	343	THR	0	-0.025	-0.043	61.108	-0.001	-0.001	0.000	0.000	0.000
228	A	344	THR	0	0.069	0.038	61.289	0.000	0.000	0.000	0.000	0.000
229	A	345	ALA	0	-0.012	0.004	58.000	0.000	0.000	0.000	0.000	0.000
230	A	346	ALA	0	0.016	0.013	57.056	0.000	0.000	0.000	0.000	0.000
231	A	347	THR	0	-0.006	-0.025	57.538	0.001	0.001	0.000	0.000	0.000
232	A	348	ARG	1	0.788	0.875	48.106	0.000	0.000	0.000	0.000	0.000
233	A	349	PHE	0	-0.040	-0.016	52.832	0.001	0.001	0.000	0.000	0.000
234	A	350	MET	0	0.011	0.044	54.712	0.000	0.000	0.000	0.000	0.000
235	A	351	LYS	1	0.891	0.977	53.852	-0.002	-0.002	0.000	0.000	0.000
236	A	352	ASP	-1	-0.807	-0.934	53.274	0.004	0.004	0.000	0.000	0.000
237	A	353	LEU	0	-0.001	0.024	47.851	0.001	0.001	0.000	0.000	0.000
238	A	354	HIS	0	-0.097	-0.039	52.344	0.001	0.001	0.000	0.000	0.000
239	A	355	PHE	0	0.005	0.009	54.964	0.000	0.000	0.000	0.000	0.000
240	A	356	THR	0	-0.034	-0.034	57.109	0.001	0.001	0.000	0.000	0.000
241	A	357	GLY	0	-0.009	0.014	59.631	0.000	0.000	0.000	0.000	0.000
242	A	358	THR	0	-0.064	-0.053	62.462	0.000	0.000	0.000	0.000	0.000
243	A	359	ASN	0	-0.067	-0.042	65.514	0.000	0.000	0.000	0.000	0.000
244	A	360	ASP	-1	-0.780	-0.867	61.670	0.005	0.005	0.000	0.000	0.000
245	A	361	VAL	0	-0.012	-0.023	65.168	0.000	0.000	0.000	0.000	0.000
246	A	362	GLY	0	-0.008	0.004	67.115	0.000	0.000	0.000	0.000	0.000
247	A	363	GLU	-1	-0.952	-0.970	61.510	0.005	0.005	0.000	0.000	0.000
248	A	364	VAL	0	-0.001	-0.006	59.384	0.000	0.000	0.000	0.000	0.000
249	A	365	GLY	0	0.028	0.020	56.852	0.001	0.001	0.000	0.000	0.000
250	A	366	ARG	1	0.835	0.926	49.283	-0.008	-0.008	0.000	0.000	0.000
251	A	367	GLY	0	0.150	0.049	51.109	0.001	0.001	0.000	0.000	0.000
252	A	368	ILE	0	-0.049	-0.010	50.984	-0.001	-0.001	0.000	0.000	0.000
253	A	369	ALA	0	0.048	0.022	50.893	0.000	0.000	0.000	0.000	0.000
254	A	370	LEU	0	-0.007	0.017	51.393	0.000	0.000	0.000	0.000	0.000
255	A	371	THR	0	-0.041	-0.024	53.290	0.000	0.000	0.000	0.000	0.000
256	A	372	LEU	0	-0.037	-0.010	54.572	0.000	0.000	0.000	0.000	0.000
257	A	373	PHE	0	-0.003	0.011	58.294	0.001	0.001	0.000	0.000	0.000
258	A	374	ASN	0	-0.019	-0.022	60.643	-0.001	-0.001	0.000	0.000	0.000
259	A	375	LEU	0	0.081	0.032	63.522	0.000	0.000	0.000	0.000	0.000
260	A	376	ALA	0	0.002	-0.002	67.295	0.000	0.000	0.000	0.000	0.000
261	A	377	ASP	-1	-0.773	-0.907	69.423	-0.009	-0.009	0.000	0.000	0.000
262	A	378	THR	0	-0.052	-0.027	71.351	0.000	0.000	0.000	0.000	0.000
263	A	379	LEU	0	0.011	-0.002	71.636	0.000	0.000	0.000	0.000	0.000
264	A	380	LEU	0	-0.013	0.020	67.748	0.000	0.000	0.000	0.000	0.000
265	A	381	GLY	0	0.009	0.008	71.496	0.000	0.000	0.000	0.000	0.000
266	A	382	GLY	0	-0.035	-0.010	74.487	0.000	0.000	0.000	0.000	0.000
267	A	383	LEU	0	-0.046	-0.017	67.960	0.000	0.000	0.000	0.000	0.000
268	A	384	PRO	0	0.023	0.003	70.457	0.000	0.000	0.000	0.000	0.000
269	A	385	THR	0	0.033	0.000	68.687	0.000	0.000	0.000	0.000	0.000
270	A	386	GLU	-1	-0.872	-0.942	65.631	-0.004	-0.004	0.000	0.000	0.000
271	A	387	LEU	0	0.007	-0.002	65.160	0.000	0.000	0.000	0.000	0.000
272	A	388	ILE	0	-0.029	0.003	64.986	-0.001	-0.001	0.000	0.000	0.000
273	A	389	SER	0	-0.025	-0.021	64.644	-0.001	-0.001	0.000	0.000	0.000
274	A	390	SER	0	-0.034	-0.009	60.631	0.000	0.000	0.000	0.000	0.000
275	A	391	ALA	0	-0.005	-0.006	59.117	0.000	0.000	0.000	0.000	0.000
276	A	392	GLY	0	0.016	0.015	60.920	0.000	0.000	0.000	0.000	0.000
277	A	393	GLY	0	0.003	-0.014	64.093	0.000	0.000	0.000	0.000	0.000
278	A	394	GLN	0	0.036	-0.011	59.828	0.000	0.000	0.000	0.000	0.000
279	A	395	LEU	0	0.000	0.001	54.150	0.000	0.000	0.000	0.000	0.000
280	A	396	PHE	0	0.017	0.009	57.663	0.000	0.000	0.000	0.000	0.000
281	A	397	TYR	0	0.010	0.015	51.618	0.000	0.000	0.000	0.000	0.000
282	A	398	SER	0	-0.063	-0.055	55.783	0.000	0.000	0.000	0.000	0.000
283	A	399	ARG	1	0.896	0.937	55.406	-0.002	-0.002	0.000	0.000	0.000
284	A	400	PRO	0	-0.001	0.028	55.740	0.000	0.000	0.000	0.000	0.000
285	A	401	VAL	0	0.035	-0.003	58.688	0.001	0.001	0.000	0.000	0.000
286	A	402	VAL	0	-0.032	0.018	62.164	0.000	0.000	0.000	0.000	0.000
287	A	403	SER	0	0.042	0.009	64.537	0.000	0.000	0.000	0.000	0.000
288	A	404	ALA	0	0.009	-0.006	67.706	0.000	0.000	0.000	0.000	0.000
289	A	405	ASN	0	-0.058	-0.016	68.662	0.000	0.000	0.000	0.000	0.000
290	A	406	GLY	0	0.007	0.008	67.017	0.000	0.000	0.000	0.000	0.000
291	A	407	GLU	-1	-0.987	-1.002	65.637	-0.001	-0.001	0.000	0.000	0.000
292	A	408	PRO	0	-0.006	-0.016	61.055	0.000	0.000	0.000	0.000	0.000
293	A	409	THR	0	0.057	0.005	62.391	-0.001	-0.001	0.000	0.000	0.000
294	A	410	VAL	0	-0.010	0.015	58.643	0.000	0.000	0.000	0.000	0.000
295	A	411	LYS	1	0.888	0.935	60.790	-0.001	-0.001	0.000	0.000	0.000
296	A	412	LEU	0	-0.013	-0.026	60.498	0.000	0.000	0.000	0.000	0.000
297	A	413	TYR	0	-0.046	-0.033	58.335	0.000	0.000	0.000	0.000	0.000
298	A	414	THR	0	0.011	0.008	59.521	-0.001	-0.001	0.000	0.000	0.000
299	A	415	SER	0	0.049	0.020	55.824	0.000	0.000	0.000	0.000	0.000
300	A	416	VAL	0	0.055	0.034	50.237	0.001	0.001	0.000	0.000	0.000
301	A	417	GLU	-1	-0.909	-0.949	53.638	0.001	0.001	0.000	0.000	0.000
302	A	418	ASN	0	-0.037	-0.040	54.715	0.000	0.000	0.000	0.000	0.000
303	A	419	ALA	0	0.045	0.021	54.732	0.001	0.001	0.000	0.000	0.000
304	A	420	GLN	0	-0.033	-0.008	50.313	0.001	0.001	0.000	0.000	0.000
305	A	421	GLN	0	-0.090	-0.043	54.880	0.001	0.001	0.000	0.000	0.000
306	A	422	ASP	-1	-0.798	-0.871	58.031	0.002	0.002	0.000	0.000	0.000
307	A	423	LYS	1	0.886	0.961	60.120	-0.001	-0.001	0.000	0.000	0.000
308	A	424	GLY	0	0.023	0.004	62.312	0.000	0.000	0.000	0.000	0.000
309	A	425	ILE	0	-0.013	-0.002	62.722	0.000	0.000	0.000	0.000	0.000
310	A	426	ALA	0	0.010	0.015	65.903	0.000	0.000	0.000	0.000	0.000
311	A	427	ILE	0	-0.028	-0.006	69.552	0.000	0.000	0.000	0.000	0.000
312	A	428	PRO	0	-0.039	-0.022	71.719	0.000	0.000	0.000	0.000	0.000
313	A	429	HIS	0	-0.030	-0.035	75.092	0.000	0.000	0.000	0.000	0.000
314	A	430	ASP	-1	-0.830	-0.924	73.652	-0.002	-0.002	0.000	0.000	0.000
315	A	431	ILE	0	-0.017	0.001	71.263	0.000	0.000	0.000	0.000	0.000
316	A	432	ASP	-1	-0.929	-0.978	71.976	-0.004	-0.004	0.000	0.000	0.000
317	A	433	LEU	0	-0.002	-0.028	66.509	0.000	0.000	0.000	0.000	0.000
318	A	434	GLY	0	-0.022	-0.011	70.206	0.000	0.000	0.000	0.000	0.000
319	A	435	GLU	-1	-0.911	-0.956	69.402	-0.006	-0.006	0.000	0.000	0.000
320	A	436	SER	0	0.012	0.016	65.745	0.000	0.000	0.000	0.000	0.000
321	A	437	ARG	1	0.819	0.897	58.370	0.010	0.010	0.000	0.000	0.000
322	A	438	VAL	0	0.000	0.004	60.109	0.000	0.000	0.000	0.000	0.000
323	A	439	VAL	0	-0.046	-0.031	54.563	0.000	0.000	0.000	0.000	0.000
324	A	440	ILE	0	0.016	0.018	53.945	0.000	0.000	0.000	0.000	0.000
325	A	441	GLN	0	-0.024	-0.029	49.509	-0.001	-0.001	0.000	0.000	0.000
326	A	442	ASP	-1	-0.822	-0.937	47.094	-0.002	-0.002	0.000	0.000	0.000
327	A	443	TYR	0	-0.075	-0.002	47.584	-0.002	-0.002	0.000	0.000	0.000
328	A	444	ASP	-1	-0.881	-0.972	46.212	0.002	0.002	0.000	0.000	0.000
329	A	445	ASN	0	-0.022	-0.014	45.516	0.001	0.001	0.000	0.000	0.000
330	A	446	GLN	0	0.018	0.015	46.144	0.002	0.002	0.000	0.000	0.000
331	A	447	HIS	0	0.021	0.003	48.194	0.001	0.001	0.000	0.000	0.000
332	A	448	GLU	-1	-0.934	-1.000	48.170	0.007	0.007	0.000	0.000	0.000
333	A	449	GLN	0	-0.067	-0.045	47.101	0.001	0.001	0.000	0.000	0.000
334	A	450	ASP	-1	-0.831	-0.890	44.432	0.002	0.002	0.000	0.000	0.000
335	A	451	ARG	1	0.832	0.932	41.647	-0.006	-0.006	0.000	0.000	0.000
336	A	452	PRO	0	-0.036	-0.018	39.514	0.001	0.001	0.000	0.000	0.000
337	A	453	THR	0	-0.001	-0.002	39.152	-0.001	-0.001	0.000	0.000	0.000
338	A	454	PRO	0	0.029	0.021	35.280	0.001	0.001	0.000	0.000	0.000
339	A	455	SER	0	0.014	-0.010	32.115	0.001	0.001	0.000	0.000	0.000
340	A	456	PRO	0	-0.038	-0.023	30.609	0.002	0.002	0.000	0.000	0.000
341	A	457	ALA	0	0.006	0.025	32.793	0.003	0.003	0.000	0.000	0.000
342	A	458	PRO	0	-0.008	0.014	36.341	0.000	0.000	0.000	0.000	0.000
343	A	459	SER	0	0.024	0.006	38.072	-0.002	-0.002	0.000	0.000	0.000
344	A	460	ARG	1	0.904	0.947	40.102	-0.017	-0.017	0.000	0.000	0.000
345	A	461	PRO	0	-0.023	-0.027	43.107	0.000	0.000	0.000	0.000	0.000
346	A	462	PHE	0	0.085	0.029	44.879	-0.001	-0.001	0.000	0.000	0.000
347	A	463	SER	0	0.005	-0.006	47.088	-0.001	-0.001	0.000	0.000	0.000
348	A	464	VAL	0	-0.046	0.015	46.959	-0.001	-0.001	0.000	0.000	0.000
349	A	465	LEU	0	0.013	0.012	49.674	-0.001	-0.001	0.000	0.000	0.000
350	A	466	ARG	1	0.977	0.983	48.652	-0.016	-0.016	0.000	0.000	0.000
351	A	467	ALA	0	-0.005	0.004	54.626	0.000	0.000	0.000	0.000	0.000
352	A	468	ASN	0	-0.072	-0.034	56.907	0.000	0.000	0.000	0.000	0.000
353	A	469	ASP	-1	-0.750	-0.853	52.237	0.016	0.016	0.000	0.000	0.000
354	A	470	VAL	0	-0.020	-0.029	54.548	0.000	0.000	0.000	0.000	0.000
355	A	471	LEU	0	-0.014	-0.008	53.028	0.001	0.001	0.000	0.000	0.000
356	A	472	TRP	0	0.051	0.011	53.270	-0.001	-0.001	0.000	0.000	0.000
357	A	473	LEU	0	-0.053	-0.026	54.021	0.001	0.001	0.000	0.000	0.000
358	A	474	SER	0	0.006	0.003	52.992	-0.001	-0.001	0.000	0.000	0.000
359	A	475	LEU	0	-0.033	-0.025	55.060	0.001	0.001	0.000	0.000	0.000
360	A	476	THR	0	0.010	-0.006	54.787	-0.001	-0.001	0.000	0.000	0.000
361	A	477	ALA	0	0.022	0.028	57.188	0.000	0.000	0.000	0.000	0.000
362	A	478	ALA	0	-0.082	-0.041	60.053	0.000	0.000	0.000	0.000	0.000
363	A	479	GLU	-1	-0.939	-0.972	62.920	0.016	0.016	0.000	0.000	0.000
364	A	480	TYR	0	0.015	0.031	66.289	0.000	0.000	0.000	0.000	0.000
365	A	481	ASP	-1	-0.814	-0.906	69.166	0.014	0.014	0.000	0.000	0.000
366	A	482	GLN	0	-0.064	-0.074	70.795	0.000	0.000	0.000	0.000	0.000
367	A	483	THR	0	0.007	-0.008	73.629	0.000	0.000	0.000	0.000	0.000
368	A	484	THR	0	-0.064	-0.025	69.468	0.000	0.000	0.000	0.000	0.000
369	A	485	TYR	0	-0.005	-0.013	67.950	0.001	0.001	0.000	0.000	0.000
370	A	486	GLY	0	0.039	0.039	74.188	0.000	0.000	0.000	0.000	0.000
371	A	487	SER	0	-0.069	-0.047	76.393	0.000	0.000	0.000	0.000	0.000
372	A	488	SER	0	0.013	0.029	78.406	0.000	0.000	0.000	0.000	0.000
373	A	489	THR	0	-0.016	-0.012	77.620	0.000	0.000	0.000	0.000	0.000
374	A	490	ASN	0	0.072	0.014	72.673	0.000	0.000	0.000	0.000	0.000
375	A	491	PRO	0	-0.009	0.033	73.001	0.000	0.000	0.000	0.000	0.000
376	A	492	MET	0	-0.044	-0.041	66.673	0.000	0.000	0.000	0.000	0.000
377	A	493	TYR	0	0.012	-0.020	65.223	0.000	0.000	0.000	0.000	0.000
378	A	494	VAL	0	0.021	0.008	62.185	0.000	0.000	0.000	0.000	0.000
379	A	495	SER	0	-0.041	-0.009	58.700	0.000	0.000	0.000	0.000	0.000
380	A	496	ASP	-1	-0.855	-0.952	57.742	0.020	0.020	0.000	0.000	0.000
381	A	497	THR	0	-0.055	-0.029	52.516	0.002	0.002	0.000	0.000	0.000
382	A	498	VAL	0	0.031	0.022	54.392	-0.001	-0.001	0.000	0.000	0.000
383	A	499	THR	0	-0.044	-0.030	48.926	0.002	0.002	0.000	0.000	0.000
384	A	500	PHE	0	0.005	0.011	51.095	-0.001	-0.001	0.000	0.000	0.000
385	A	501	VAL	0	0.024	-0.012	47.978	0.001	0.001	0.000	0.000	0.000
386	A	502	ASN	0	-0.028	-0.013	48.599	-0.002	-0.002	0.000	0.000	0.000
387	A	503	VAL	0	0.035	0.016	49.014	0.000	0.000	0.000	0.000	0.000
388	A	504	ALA	0	-0.004	0.002	49.442	0.000	0.000	0.000	0.000	0.000
389	A	505	THR	0	-0.049	-0.010	44.952	0.000	0.000	0.000	0.000	0.000
390	A	506	GLY	0	0.065	0.029	45.025	0.000	0.000	0.000	0.000	0.000
391	A	507	ALA	0	-0.058	-0.031	44.537	0.001	0.001	0.000	0.000	0.000
392	A	508	GLN	0	-0.014	-0.003	44.832	-0.001	-0.001	0.000	0.000	0.000
393	A	509	GLY	0	0.013	0.002	45.785	0.002	0.002	0.000	0.000	0.000
394	A	510	VAL	0	-0.019	0.004	47.035	-0.001	-0.001	0.000	0.000	0.000
395	A	511	SER	0	0.044	-0.027	49.489	0.001	0.001	0.000	0.000	0.000
396	A	512	ARG	1	0.998	0.987	49.121	-0.028	-0.028	0.000	0.000	0.000
397	A	513	SER	0	-0.071	-0.055	46.618	0.001	0.001	0.000	0.000	0.000
398	A	514	LEU	0	-0.004	0.029	48.101	0.002	0.002	0.000	0.000	0.000
399	A	515	ASP	-1	-0.891	-0.968	48.168	0.031	0.031	0.000	0.000	0.000
400	A	516	TRP	0	0.058	0.034	50.503	0.000	0.000	0.000	0.000	0.000
401	A	517	SER	0	-0.026	-0.005	52.619	-0.001	-0.001	0.000	0.000	0.000
402	A	518	LYS	1	0.919	0.969	46.181	-0.036	-0.036	0.000	0.000	0.000
403	A	519	VAL	0	-0.053	0.011	50.141	0.000	0.000	0.000	0.000	0.000
404	A	520	THR	0	-0.064	-0.032	50.674	-0.001	-0.001	0.000	0.000	0.000
405	A	521	LEU	0	0.028	0.013	53.213	0.000	0.000	0.000	0.000	0.000
406	A	522	ASP	-1	-0.866	-0.971	54.774	0.015	0.015	0.000	0.000	0.000
407	A	523	GLY	0	-0.046	-0.014	52.944	0.000	0.000	0.000	0.000	0.000
408	A	524	ARG	1	0.903	0.952	54.011	-0.015	-0.015	0.000	0.000	0.000
409	A	525	PRO	0	0.024	0.022	55.284	0.000	0.000	0.000	0.000	0.000
410	A	526	LEU	0	0.013	0.005	55.586	-0.001	-0.001	0.000	0.000	0.000
411	A	527	THR	0	0.001	-0.003	58.208	0.000	0.000	0.000	0.000	0.000
412	A	528	THR	0	0.014	0.013	61.187	0.000	0.000	0.000	0.000	0.000
413	A	529	ILE	0	0.005	0.001	63.480	-0.001	-0.001	0.000	0.000	0.000
414	A	530	GLN	0	-0.003	-0.005	66.392	0.000	0.000	0.000	0.000	0.000
415	A	531	GLN	0	0.025	0.041	67.985	-0.001	-0.001	0.000	0.000	0.000
416	A	532	TYR	0	0.010	-0.017	70.091	0.000	0.000	0.000	0.000	0.000
417	A	533	SER	0	-0.006	0.007	69.858	0.000	0.000	0.000	0.000	0.000
418	A	534	LYS	1	0.860	0.940	65.773	-0.016	-0.016	0.000	0.000	0.000
419	A	535	THR	0	-0.006	0.009	63.338	0.000	0.000	0.000	0.000	0.000
420	A	536	PHE	0	-0.038	-0.032	62.220	0.000	0.000	0.000	0.000	0.000
421	A	537	PHE	0	-0.013	-0.011	57.093	0.000	0.000	0.000	0.000	0.000
422	A	538	VAL	0	-0.020	-0.012	60.774	-0.001	-0.001	0.000	0.000	0.000
423	A	539	LEU	0	0.000	0.002	56.676	0.000	0.000	0.000	0.000	0.000
424	A	540	PRO	0	0.021	0.012	60.595	-0.001	-0.001	0.000	0.000	0.000
425	A	541	LEU	0	0.036	0.050	60.510	0.000	0.000	0.000	0.000	0.000
426	A	542	ARG	1	0.893	0.951	62.171	-0.011	-0.011	0.000	0.000	0.000
427	A	543	GLY	0	0.026	0.020	65.009	0.000	0.000	0.000	0.000	0.000
428	A	544	LYS	1	0.835	0.896	67.609	-0.009	-0.009	0.000	0.000	0.000
429	A	545	LEU	0	0.002	0.010	61.661	0.000	0.000	0.000	0.000	0.000
430	A	546	SER	0	-0.017	0.000	63.557	0.000	0.000	0.000	0.000	0.000
431	A	547	PHE	0	-0.032	-0.006	62.760	0.000	0.000	0.000	0.000	0.000
432	A	548	TRP	0	-0.033	-0.012	58.729	-0.001	-0.001	0.000	0.000	0.000
433	A	549	GLU	-1	-0.790	-0.928	63.057	0.011	0.011	0.000	0.000	0.000
434	A	550	ALA	0	-0.011	-0.008	58.713	0.000	0.000	0.000	0.000	0.000
435	A	551	GLY	0	0.024	0.026	58.876	0.000	0.000	0.000	0.000	0.000
436	A	552	THR	0	-0.053	-0.026	60.414	-0.001	-0.001	0.000	0.000	0.000
437	A	553	THR	0	0.024	0.006	63.917	0.000	0.000	0.000	0.000	0.000
438	A	554	LYS	1	0.842	0.939	66.151	-0.009	-0.009	0.000	0.000	0.000
439	A	555	ALA	0	0.058	0.016	67.134	0.000	0.000	0.000	0.000	0.000
440	A	556	GLY	0	0.016	0.008	68.285	0.000	0.000	0.000	0.000	0.000
441	A	557	TYR	0	-0.018	-0.036	69.206	0.000	0.000	0.000	0.000	0.000
442	A	558	PRO	0	0.039	0.031	70.377	0.000	0.000	0.000	0.000	0.000
443	A	559	TYR	0	0.030	0.016	71.905	0.000	0.000	0.000	0.000	0.000
444	A	560	ASN	0	0.000	-0.002	74.235	0.000	0.000	0.000	0.000	0.000
445	A	561	TYR	0	-0.040	-0.024	74.580	0.000	0.000	0.000	0.000	0.000
446	A	562	ASN	0	0.008	-0.003	75.420	0.000	0.000	0.000	0.000	0.000
447	A	563	THR	0	0.000	0.007	75.644	0.000	0.000	0.000	0.000	0.000
448	A	564	THR	0	0.093	0.040	74.865	0.000	0.000	0.000	0.000	0.000
449	A	565	ALA	0	-0.040	-0.007	72.928	0.000	0.000	0.000	0.000	0.000
450	A	566	SER	0	0.007	0.006	67.402	0.000	0.000	0.000	0.000	0.000
451	A	567	ASP	-1	-0.868	-0.935	66.186	0.011	0.011	0.000	0.000	0.000
452	A	568	GLN	0	-0.074	-0.067	64.365	0.000	0.000	0.000	0.000	0.000
453	A	569	ILE	0	-0.012	0.008	59.320	0.000	0.000	0.000	0.000	0.000
454	A	570	LEU	0	0.002	0.017	61.713	0.001	0.001	0.000	0.000	0.000
455	A	571	ILE	0	0.013	-0.020	56.815	0.000	0.000	0.000	0.000	0.000
456	A	572	GLU	-1	-0.853	-0.894	59.661	0.018	0.018	0.000	0.000	0.000
457	A	573	ASN	0	0.021	0.023	58.328	0.002	0.002	0.000	0.000	0.000
458	A	574	ALA	0	-0.011	-0.032	59.332	0.000	0.000	0.000	0.000	0.000
459	A	575	PRO	0	0.001	0.018	57.622	0.001	0.001	0.000	0.000	0.000
460	A	576	GLY	0	0.008	-0.003	55.900	0.001	0.001	0.000	0.000	0.000
461	A	577	HIS	1	0.777	0.884	52.893	-0.026	-0.026	0.000	0.000	0.000
462	A	578	ARG	1	0.996	1.000	56.876	-0.018	-0.018	0.000	0.000	0.000
463	A	579	VAL	0	0.008	0.014	57.327	0.000	0.000	0.000	0.000	0.000
464	A	580	CYS	0	0.028	0.024	60.500	0.000	0.000	0.000	0.000	0.000
465	A	581	ILE	0	0.038	0.029	62.839	0.000	0.000	0.000	0.000	0.000
466	A	582	SER	0	-0.013	-0.007	65.452	0.000	0.000	0.000	0.000	0.000
467	A	583	THR	0	0.019	0.001	69.165	0.000	0.000	0.000	0.000	0.000
468	A	584	TYR	0	-0.022	-0.010	71.387	0.000	0.000	0.000	0.000	0.000
469	A	585	THR	0	0.004	0.001	74.247	0.000	0.000	0.000	0.000	0.000
470	A	586	THR	0	0.009	0.012	72.150	0.000	0.000	0.000	0.000	0.000
471	A	587	ASN	0	-0.032	-0.026	70.523	0.000	0.000	0.000	0.000	0.000
472	A	588	LEU	0	0.011	0.033	65.046	0.000	0.000	0.000	0.000	0.000
473	A	589	GLY	0	0.065	0.012	68.623	0.000	0.000	0.000	0.000	0.000
474	A	590	SER	0	-0.099	-0.050	68.155	0.000	0.000	0.000	0.000	0.000
475	A	591	GLY	0	0.076	0.052	64.498	0.000	0.000	0.000	0.000	0.000
476	A	592	PRO	0	-0.089	-0.030	65.442	0.000	0.000	0.000	0.000	0.000
477	A	593	VAL	0	0.006	0.000	60.873	0.000	0.000	0.000	0.000	0.000
478	A	594	SER	0	0.037	0.027	58.838	0.001	0.001	0.000	0.000	0.000
479	A	595	ILE	0	-0.027	-0.017	60.342	-0.001	-0.001	0.000	0.000	0.000
480	A	596	SER	0	0.007	0.020	58.241	0.001	0.001	0.000	0.000	0.000
481	A	597	ALA	0	0.019	-0.004	58.403	-0.001	-0.001	0.000	0.000	0.000
482	A	598	VAL	0	0.039	0.034	57.456	0.001	0.001	0.000	0.000	0.000
483	A	599	GLY	0	0.031	-0.009	58.782	0.000	0.000	0.000	0.000	0.000
484	A	600	VAL	0	-0.014	0.010	58.699	0.001	0.001	0.000	0.000	0.000
485	A	601	LEU	0	0.055	0.021	55.643	0.000	0.000	0.000	0.000	0.000
486	A	602	ALA	0	-0.089	-0.061	59.751	-0.001	-0.001	0.000	0.000	0.000
487	A	603	PRO	0	0.047	0.006	60.730	0.000	0.000	0.000	0.000	0.000
488	A	604	HIS	0	0.070	0.040	59.720	0.000	0.000	0.000	0.000	0.000
489	A	605	SER	0	-0.080	-0.024	61.836	0.000	0.000	0.000	0.000	0.000
490	A	606	NME	0	0.004	0.003	64.849	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:117:ACE )