FMO DATABASE

FMODB ID: 1NVKZ

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	OptHSide
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	-7319303.071422
FMO2-HF: Nuclear repulsion	7143458.620582
FMO2-HF: Total energy	-175844.450839
FMO2-MP2: Total energy	-176366.675691

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.
-3.855	-0.532	0.083	-1.328	-2.077	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 : 0.025 / q_NPA : -0.005

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	-0.028	-0.008	2.764	-2.462	-0.147	0.058	-1.070	-1.303
4	A	60	ALA	0	-0.017	-0.007	3.440	-0.046	0.670	0.028	-0.228	-0.516
5	A	61	LYS	1	0.930	0.975	4.913	-1.047	-0.873	-0.001	-0.020	-0.153
6	A	62	LYS	1	0.866	0.918	7.259	-0.140	-0.140	0.000	0.000	0.000
7	A	63	ALA	0	0.039	0.012	8.100	0.029	0.029	0.000	0.000	0.000
8	A	64	LEU	0	-0.033	-0.017	9.010	-0.001	-0.001	0.000	0.000	0.000
9	A	65	ASN	0	0.020	0.023	10.855	0.001	0.001	0.000	0.000	0.000
10	A	66	ASP	-1	-0.807	-0.881	12.622	0.080	0.080	0.000	0.000	0.000
11	A	67	TYR	0	-0.031	-0.027	13.980	-0.019	-0.019	0.000	0.000	0.000
12	A	68	ILE	0	-0.026	-0.011	15.085	-0.013	-0.013	0.000	0.000	0.000
13	A	69	TRP	0	-0.008	-0.020	15.437	-0.008	-0.008	0.000	0.000	0.000
14	A	70	GLY	0	0.009	0.012	18.407	-0.010	-0.010	0.000	0.000	0.000
15	A	71	LEU	0	-0.052	-0.011	20.033	-0.010	-0.010	0.000	0.000	0.000
16	A	72	GLN	0	0.015	0.015	22.312	-0.001	-0.001	0.000	0.000	0.000
17	A	73	TYR	0	-0.019	-0.015	23.810	0.002	0.002	0.000	0.000	0.000
18	A	74	ASP	-1	-0.815	-0.894	28.596	0.042	0.042	0.000	0.000	0.000
19	A	75	LYS	1	0.822	0.884	28.211	-0.062	-0.062	0.000	0.000	0.000
20	A	76	LEU	0	-0.012	0.010	31.203	0.000	0.000	0.000	0.000	0.000
21	A	77	ASN	0	-0.012	-0.049	34.119	-0.004	-0.004	0.000	0.000	0.000
22	A	78	ILE	0	0.009	0.030	29.078	-0.001	-0.001	0.000	0.000	0.000
23	A	79	LEU	0	-0.052	-0.009	30.548	0.000	0.000	0.000	0.000	0.000
24	A	80	THR	0	0.006	-0.008	34.284	-0.002	-0.002	0.000	0.000	0.000
25	A	81	HIS	0	0.008	0.020	37.835	0.001	0.001	0.000	0.000	0.000
26	A	82	GLN	0	-0.029	-0.017	39.945	-0.001	-0.001	0.000	0.000	0.000
27	A	83	GLY	0	0.000	-0.013	43.275	0.000	0.000	0.000	0.000	0.000
28	A	84	GLU	-1	-0.863	-0.943	45.979	0.018	0.018	0.000	0.000	0.000
29	A	85	LYS	1	0.864	0.928	46.489	-0.022	-0.022	0.000	0.000	0.000
30	A	86	LEU	0	-0.011	0.002	50.976	-0.001	-0.001	0.000	0.000	0.000
31	A	87	LYS	1	0.955	0.961	54.769	-0.014	-0.014	0.000	0.000	0.000
32	A	88	ASN	0	-0.015	-0.018	57.557	0.000	0.000	0.000	0.000	0.000
33	A	89	HIS	0	0.056	0.024	59.776	0.000	0.000	0.000	0.000	0.000
34	A	90	SER	0	-0.045	-0.020	62.385	0.000	0.000	0.000	0.000	0.000
35	A	91	SER	0	0.031	0.028	64.873	0.000	0.000	0.000	0.000	0.000
36	A	92	ARG	1	0.773	0.843	67.534	-0.009	-0.009	0.000	0.000	0.000
37	A	93	GLU	-1	-0.847	-0.927	70.218	0.008	0.008	0.000	0.000	0.000
38	A	94	ALA	0	-0.001	0.020	72.730	0.000	0.000	0.000	0.000	0.000
39	A	95	PHE	0	0.044	0.026	74.036	0.000	0.000	0.000	0.000	0.000
40	A	96	HIS	0	0.015	-0.009	77.911	0.000	0.000	0.000	0.000	0.000
41	A	97	ARG	1	0.888	0.967	75.283	-0.008	-0.008	0.000	0.000	0.000
42	A	98	PRO	0	0.020	0.000	80.994	0.000	0.000	0.000	0.000	0.000
43	A	99	GLY	0	0.016	0.014	82.160	0.000	0.000	0.000	0.000	0.000
44	A	100	GLU	-1	-0.896	-0.953	76.485	0.008	0.008	0.000	0.000	0.000
45	A	101	TYR	0	-0.014	0.007	77.386	0.000	0.000	0.000	0.000	0.000
46	A	102	VAL	0	0.004	-0.016	72.698	0.000	0.000	0.000	0.000	0.000
47	A	103	VAL	0	-0.012	-0.016	70.838	0.000	0.000	0.000	0.000	0.000
48	A	104	ILE	0	-0.016	-0.017	67.890	0.000	0.000	0.000	0.000	0.000
49	A	105	GLU	-1	-0.838	-0.906	65.824	0.011	0.011	0.000	0.000	0.000
50	A	106	LYS	1	0.862	0.931	63.592	-0.010	-0.010	0.000	0.000	0.000
51	A	107	LYS	1	0.883	0.925	61.109	-0.012	-0.012	0.000	0.000	0.000
52	A	108	LYS	1	0.808	0.925	53.394	-0.017	-0.017	0.000	0.000	0.000
53	A	109	GLN	0	-0.045	-0.029	55.562	0.000	0.000	0.000	0.000	0.000
54	A	110	SER	0	0.023	0.011	50.669	0.000	0.000	0.000	0.000	0.000
55	A	111	ILE	0	-0.051	-0.022	48.041	0.000	0.000	0.000	0.000	0.000
56	A	112	SER	0	0.022	0.002	45.216	0.000	0.000	0.000	0.000	0.000
57	A	113	ASN	0	-0.040	-0.012	42.932	-0.001	-0.001	0.000	0.000	0.000
58	A	114	ALA	0	0.041	0.023	39.741	0.001	0.001	0.000	0.000	0.000
59	A	115	THR	0	-0.017	-0.006	38.488	-0.001	-0.001	0.000	0.000	0.000
60	A	116	SER	0	0.055	0.022	34.050	0.001	0.001	0.000	0.000	0.000
61	A	117	LYS	1	0.876	0.949	34.253	-0.027	-0.027	0.000	0.000	0.000
62	A	118	LEU	0	0.041	0.029	32.506	-0.003	-0.003	0.000	0.000	0.000
63	A	119	SER	0	0.009	-0.003	36.078	-0.001	-0.001	0.000	0.000	0.000
64	A	120	VAL	0	0.005	0.032	33.940	0.002	0.002	0.000	0.000	0.000
65	A	121	SER	0	-0.002	-0.014	36.543	-0.003	-0.003	0.000	0.000	0.000
66	A	122	SER	0	0.024	-0.001	36.633	0.001	0.001	0.000	0.000	0.000
67	A	123	ALA	0	-0.019	-0.004	37.047	0.000	0.000	0.000	0.000	0.000
68	A	124	ASN	0	-0.020	-0.020	32.792	0.000	0.000	0.000	0.000	0.000
69	A	125	ASP	-1	-0.794	-0.868	32.078	0.030	0.030	0.000	0.000	0.000
70	A	126	ASP	-1	-0.877	-0.949	29.839	0.040	0.040	0.000	0.000	0.000
71	A	127	ARG	1	0.852	0.924	27.637	-0.038	-0.038	0.000	0.000	0.000
72	A	128	ILE	0	-0.036	0.000	27.408	0.006	0.006	0.000	0.000	0.000
73	A	129	PHE	0	0.001	-0.006	21.867	-0.004	-0.004	0.000	0.000	0.000
74	A	130	PRO	0	0.013	-0.003	24.809	0.006	0.006	0.000	0.000	0.000
75	A	131	GLY	0	0.056	0.026	21.335	0.001	0.001	0.000	0.000	0.000
76	A	132	ALA	0	-0.059	-0.003	20.714	0.015	0.015	0.000	0.000	0.000
77	A	133	LEU	0	0.011	0.002	17.742	-0.001	-0.001	0.000	0.000	0.000
78	A	134	LEU	0	-0.004	-0.012	21.227	-0.006	-0.006	0.000	0.000	0.000
79	A	135	LYS	1	0.941	0.969	23.264	-0.071	-0.071	0.000	0.000	0.000
80	A	136	ALA	0	-0.026	0.002	25.415	-0.006	-0.006	0.000	0.000	0.000
81	A	137	ASP	-1	-0.822	-0.907	28.049	0.057	0.057	0.000	0.000	0.000
82	A	138	GLN	0	0.002	-0.014	29.951	0.000	0.000	0.000	0.000	0.000
83	A	139	SER	0	-0.042	-0.050	30.386	-0.002	-0.002	0.000	0.000	0.000
84	A	140	LEU	0	-0.011	-0.010	29.034	-0.002	-0.002	0.000	0.000	0.000
85	A	141	LEU	0	0.019	0.029	32.216	-0.002	-0.002	0.000	0.000	0.000
86	A	142	GLU	-1	-0.951	-0.971	35.640	0.029	0.029	0.000	0.000	0.000
87	A	143	ASN	0	-0.086	-0.058	34.546	0.001	0.001	0.000	0.000	0.000
88	A	144	LEU	0	-0.019	-0.011	33.809	-0.002	-0.002	0.000	0.000	0.000
89	A	145	PRO	0	0.016	0.025	28.512	0.001	0.001	0.000	0.000	0.000
90	A	146	THR	0	0.020	0.010	26.391	-0.003	-0.003	0.000	0.000	0.000
91	A	147	LEU	0	-0.023	-0.011	22.804	0.006	0.006	0.000	0.000	0.000
92	A	148	ILE	0	-0.019	-0.009	18.954	-0.002	-0.002	0.000	0.000	0.000
93	A	149	PRO	0	-0.026	-0.004	20.005	0.010	0.010	0.000	0.000	0.000
94	A	150	VAL	0	-0.014	-0.018	14.109	0.008	0.008	0.000	0.000	0.000
95	A	151	ASN	0	0.004	0.004	12.165	0.001	0.001	0.000	0.000	0.000
96	A	152	ARG	1	0.934	0.962	13.647	-0.104	-0.104	0.000	0.000	0.000
97	A	153	GLY	0	0.063	0.037	11.696	0.009	0.009	0.000	0.000	0.000
98	A	154	LYS	1	0.927	0.972	12.366	-0.068	-0.068	0.000	0.000	0.000
99	A	155	THR	0	-0.026	-0.013	14.662	0.021	0.021	0.000	0.000	0.000
100	A	156	THR	0	-0.002	0.002	18.111	-0.011	-0.011	0.000	0.000	0.000
101	A	157	ILE	0	-0.033	-0.012	20.444	0.005	0.005	0.000	0.000	0.000
102	A	158	SER	0	0.062	0.037	24.089	-0.006	-0.006	0.000	0.000	0.000
103	A	159	VAL	0	-0.006	-0.009	27.413	0.001	0.001	0.000	0.000	0.000
104	A	160	ASN	0	0.008	0.009	30.936	-0.002	-0.002	0.000	0.000	0.000
105	A	161	LEU	0	0.013	0.014	34.194	-0.001	-0.001	0.000	0.000	0.000
106	A	162	PRO	0	0.023	0.014	36.436	0.000	0.000	0.000	0.000	0.000
107	A	163	GLY	0	0.067	0.027	39.048	-0.001	-0.001	0.000	0.000	0.000
108	A	164	LEU	0	-0.085	-0.019	32.430	-0.002	-0.002	0.000	0.000	0.000
109	A	165	LYS	1	0.856	0.940	34.239	-0.008	-0.008	0.000	0.000	0.000
110	A	166	ASN	0	0.035	0.010	31.215	0.000	0.000	0.000	0.000	0.000
111	A	167	GLY	0	0.053	0.025	27.585	0.002	0.002	0.000	0.000	0.000
112	A	168	GLU	-1	-0.849	-0.917	27.655	0.004	0.004	0.000	0.000	0.000
113	A	169	SER	0	0.006	-0.008	28.974	-0.001	-0.001	0.000	0.000	0.000
114	A	170	ASN	0	-0.043	-0.014	24.280	0.000	0.000	0.000	0.000	0.000
115	A	171	LEU	0	0.004	0.010	23.804	-0.005	-0.005	0.000	0.000	0.000
116	A	172	THR	0	-0.011	-0.032	17.406	0.008	0.008	0.000	0.000	0.000
117	A	173	VAL	0	-0.036	-0.004	18.917	-0.010	-0.010	0.000	0.000	0.000
118	A	174	GLU	-1	-0.849	-0.936	12.815	-0.016	-0.016	0.000	0.000	0.000
119	A	175	ASN	0	-0.003	-0.002	14.331	0.040	0.040	0.000	0.000	0.000
120	A	176	PRO	0	-0.027	-0.011	16.094	-0.012	-0.012	0.000	0.000	0.000
121	A	177	SER	0	0.003	-0.023	19.055	0.009	0.009	0.000	0.000	0.000
122	A	178	ASN	0	0.126	0.068	21.983	-0.005	-0.005	0.000	0.000	0.000
123	A	179	SER	0	0.055	0.022	25.706	-0.002	-0.002	0.000	0.000	0.000
124	A	180	THR	0	0.013	0.037	20.848	-0.004	-0.004	0.000	0.000	0.000
125	A	181	VAL	0	0.006	0.007	22.457	-0.004	-0.004	0.000	0.000	0.000
126	A	182	ARG	1	0.802	0.873	24.846	-0.034	-0.034	0.000	0.000	0.000
127	A	183	THR	0	0.007	0.003	26.984	-0.003	-0.003	0.000	0.000	0.000
128	A	184	ALA	0	-0.002	0.007	24.660	-0.003	-0.003	0.000	0.000	0.000
129	A	185	VAL	0	-0.025	-0.022	26.758	-0.001	-0.001	0.000	0.000	0.000
130	A	186	ASN	0	-0.017	-0.028	29.016	0.000	0.000	0.000	0.000	0.000
131	A	187	ASN	0	-0.007	0.005	29.290	-0.003	-0.003	0.000	0.000	0.000
132	A	188	LEU	0	-0.021	-0.005	29.052	-0.002	-0.002	0.000	0.000	0.000
133	A	189	VAL	0	-0.003	-0.008	31.353	-0.001	-0.001	0.000	0.000	0.000
134	A	190	GLU	-1	-0.843	-0.924	34.187	0.004	0.004	0.000	0.000	0.000
135	A	191	LYS	1	0.886	0.942	29.929	-0.002	-0.002	0.000	0.000	0.000
136	A	192	TRP	0	-0.005	-0.019	35.277	0.000	0.000	0.000	0.000	0.000
137	A	193	ILE	0	0.036	0.007	37.006	0.000	0.000	0.000	0.000	0.000
138	A	194	GLN	0	-0.012	0.008	38.624	0.000	0.000	0.000	0.000	0.000
139	A	195	LYS	1	0.798	0.891	35.588	-0.003	-0.003	0.000	0.000	0.000
140	A	196	TYR	0	0.000	-0.020	37.343	0.000	0.000	0.000	0.000	0.000
141	A	197	SER	0	-0.049	0.003	41.753	0.001	0.001	0.000	0.000	0.000
142	A	198	LYS	1	0.953	0.968	43.400	-0.003	-0.003	0.000	0.000	0.000
143	A	199	THR	0	-0.006	0.009	44.050	0.000	0.000	0.000	0.000	0.000
144	A	200	HIS	0	-0.017	-0.010	41.979	0.000	0.000	0.000	0.000	0.000
145	A	201	ALA	0	0.048	0.031	44.632	0.000	0.000	0.000	0.000	0.000
146	A	202	VAL	0	-0.030	-0.026	40.303	0.001	0.001	0.000	0.000	0.000
147	A	203	PRO	0	-0.009	0.010	43.639	0.000	0.000	0.000	0.000	0.000
148	A	204	ALA	0	-0.014	-0.013	43.757	0.001	0.001	0.000	0.000	0.000
149	A	205	ARG	1	0.922	0.959	39.313	-0.022	-0.022	0.000	0.000	0.000
150	A	206	MET	0	0.029	0.025	43.466	0.001	0.001	0.000	0.000	0.000
151	A	207	GLN	0	-0.028	-0.022	41.179	0.002	0.002	0.000	0.000	0.000
152	A	208	TYR	0	-0.027	-0.031	44.976	0.000	0.000	0.000	0.000	0.000
153	A	209	GLU	-1	-0.854	-0.904	44.975	0.023	0.023	0.000	0.000	0.000
154	A	210	SER	0	-0.019	-0.022	48.403	0.000	0.000	0.000	0.000	0.000
155	A	211	ILE	0	0.002	0.008	50.516	0.000	0.000	0.000	0.000	0.000
156	A	212	SER	0	0.016	0.013	53.148	-0.001	-0.001	0.000	0.000	0.000
157	A	213	ALA	0	-0.015	-0.016	54.793	0.001	0.001	0.000	0.000	0.000
158	A	214	GLN	0	0.019	-0.020	54.877	-0.001	-0.001	0.000	0.000	0.000
159	A	215	SER	0	0.007	-0.007	53.123	0.000	0.000	0.000	0.000	0.000
160	A	216	MET	0	0.046	0.039	49.648	0.001	0.001	0.000	0.000	0.000
161	A	217	SER	0	0.031	0.004	48.368	0.001	0.001	0.000	0.000	0.000
162	A	218	GLN	0	0.031	0.005	48.093	0.001	0.001	0.000	0.000	0.000
163	A	219	LEU	0	0.001	0.004	48.859	0.001	0.001	0.000	0.000	0.000
164	A	220	GLN	0	-0.020	-0.010	44.512	0.001	0.001	0.000	0.000	0.000
165	A	221	ALA	0	0.002	0.009	43.726	0.002	0.002	0.000	0.000	0.000
166	A	222	LYS	1	0.840	0.916	44.365	-0.022	-0.022	0.000	0.000	0.000
167	A	223	PHE	0	-0.036	-0.037	43.722	0.000	0.000	0.000	0.000	0.000
168	A	224	GLY	0	0.060	0.049	40.805	0.001	0.001	0.000	0.000	0.000
169	A	225	ALA	0	0.060	0.021	39.877	-0.002	-0.002	0.000	0.000	0.000
170	A	226	ASP	-1	-0.897	-0.947	39.349	0.027	0.027	0.000	0.000	0.000
171	A	227	PHE	0	0.030	0.005	41.554	-0.001	-0.001	0.000	0.000	0.000
172	A	228	SER	0	-0.002	0.011	45.002	-0.001	-0.001	0.000	0.000	0.000
173	A	229	LYS	1	0.931	0.968	40.640	-0.026	-0.026	0.000	0.000	0.000
174	A	230	VAL	0	0.010	0.004	42.258	-0.001	-0.001	0.000	0.000	0.000
175	A	231	GLY	0	0.020	0.001	45.302	-0.001	-0.001	0.000	0.000	0.000
176	A	232	ALA	0	0.019	0.027	48.435	-0.001	-0.001	0.000	0.000	0.000
177	A	233	PRO	0	-0.032	-0.029	49.114	-0.001	-0.001	0.000	0.000	0.000
178	A	234	LEU	0	-0.025	-0.007	50.886	-0.001	-0.001	0.000	0.000	0.000
179	A	235	ASN	0	-0.070	-0.032	53.747	-0.001	-0.001	0.000	0.000	0.000
180	A	236	VAL	0	0.011	-0.002	53.559	0.000	0.000	0.000	0.000	0.000
181	A	237	ASP	-1	-0.661	-0.789	56.328	0.011	0.011	0.000	0.000	0.000
182	A	238	PHE	0	-0.022	-0.006	54.007	0.000	0.000	0.000	0.000	0.000
183	A	239	SER	0	-0.027	-0.004	59.378	0.000	0.000	0.000	0.000	0.000
184	A	240	SER	0	0.003	-0.050	62.605	0.000	0.000	0.000	0.000	0.000
185	A	241	VAL	0	-0.062	-0.006	59.993	0.000	0.000	0.000	0.000	0.000
186	A	242	HIS	0	0.002	-0.004	59.113	0.000	0.000	0.000	0.000	0.000
187	A	243	LYS	1	0.921	0.980	64.172	-0.009	-0.009	0.000	0.000	0.000
188	A	244	GLY	0	0.070	0.052	66.369	0.000	0.000	0.000	0.000	0.000
189	A	245	GLU	-1	-0.843	-0.942	67.562	0.009	0.009	0.000	0.000	0.000
190	A	246	LYS	1	0.722	0.838	61.157	-0.011	-0.011	0.000	0.000	0.000
191	A	247	GLN	0	-0.048	-0.027	61.713	0.001	0.001	0.000	0.000	0.000
192	A	248	VAL	0	0.008	0.001	57.084	0.000	0.000	0.000	0.000	0.000
193	A	249	PHE	0	0.005	0.011	56.364	0.000	0.000	0.000	0.000	0.000
194	A	250	ILE	0	-0.018	-0.004	50.429	0.000	0.000	0.000	0.000	0.000
195	A	251	ALA	0	0.026	0.009	50.966	0.000	0.000	0.000	0.000	0.000
196	A	252	ASN	0	-0.005	0.001	43.993	0.000	0.000	0.000	0.000	0.000
197	A	253	PHE	0	0.025	0.012	47.157	0.000	0.000	0.000	0.000	0.000
198	A	254	ARG	1	0.849	0.915	39.418	-0.026	-0.026	0.000	0.000	0.000
199	A	255	GLN	0	0.049	0.024	43.711	0.000	0.000	0.000	0.000	0.000
200	A	256	VAL	0	0.012	0.012	38.003	0.000	0.000	0.000	0.000	0.000
201	A	257	TYR	0	-0.010	0.001	39.688	-0.001	-0.001	0.000	0.000	0.000
202	A	258	TYR	0	0.040	0.019	33.744	-0.001	-0.001	0.000	0.000	0.000
203	A	259	THR	0	-0.033	-0.033	33.020	0.000	0.000	0.000	0.000	0.000
204	A	260	ALA	0	-0.013	0.005	28.534	-0.001	-0.001	0.000	0.000	0.000
205	A	261	SER	0	0.013	0.002	28.031	0.001	0.001	0.000	0.000	0.000
206	A	262	VAL	0	-0.052	-0.035	22.292	-0.003	-0.003	0.000	0.000	0.000
207	A	263	ASP	-1	-0.877	-0.937	21.629	0.051	0.051	0.000	0.000	0.000
208	A	264	SER	0	-0.027	-0.014	21.345	0.006	0.006	0.000	0.000	0.000
209	A	265	PRO	0	-0.004	0.002	16.376	-0.001	-0.001	0.000	0.000	0.000
210	A	266	ASN	0	-0.010	-0.014	14.788	0.001	0.001	0.000	0.000	0.000
211	A	267	SER	0	0.019	0.004	11.941	0.003	0.003	0.000	0.000	0.000
212	A	268	PRO	0	0.047	0.024	14.722	0.012	0.012	0.000	0.000	0.000
213	A	269	SER	0	-0.011	-0.038	9.475	0.028	0.028	0.000	0.000	0.000
214	A	270	ALA	0	-0.011	0.020	11.013	0.069	0.069	0.000	0.000	0.000
215	A	271	LEU	0	0.014	0.004	12.389	-0.016	-0.016	0.000	0.000	0.000
216	A	272	PHE	0	-0.072	-0.044	11.261	-0.046	-0.046	0.000	0.000	0.000
217	A	273	GLY	0	0.030	0.021	9.659	0.071	0.071	0.000	0.000	0.000
218	A	274	SER	0	0.016	-0.010	6.526	0.347	0.347	0.000	0.000	0.000
219	A	275	GLY	0	0.044	0.032	5.155	0.287	0.359	-0.001	-0.010	-0.060
220	A	276	ILE	0	-0.077	-0.022	5.660	-0.650	-0.604	-0.001	0.000	-0.045
221	A	277	THR	0	0.011	0.004	8.010	0.003	0.003	0.000	0.000	0.000
222	A	278	PRO	0	0.049	0.000	9.493	-0.010	-0.010	0.000	0.000	0.000
223	A	279	THR	0	0.011	0.013	12.473	-0.022	-0.022	0.000	0.000	0.000
224	A	280	ASP	-1	-0.780	-0.894	11.658	0.333	0.333	0.000	0.000	0.000
225	A	281	LEU	0	0.027	0.020	13.826	-0.023	-0.023	0.000	0.000	0.000
226	A	282	ILE	0	0.005	0.009	16.337	-0.020	-0.020	0.000	0.000	0.000
227	A	283	ASN	0	0.002	0.006	17.458	-0.020	-0.020	0.000	0.000	0.000
228	A	284	ARG	1	0.798	0.891	14.925	-0.203	-0.203	0.000	0.000	0.000
229	A	285	GLY	0	-0.007	-0.001	20.819	-0.006	-0.006	0.000	0.000	0.000
230	A	286	VAL	0	-0.007	-0.001	18.801	-0.007	-0.007	0.000	0.000	0.000
231	A	287	ASN	0	0.008	0.000	20.073	-0.002	-0.002	0.000	0.000	0.000
232	A	288	SER	0	0.045	0.002	22.406	0.003	0.003	0.000	0.000	0.000
233	A	289	LYS	1	0.937	0.980	25.162	-0.055	-0.055	0.000	0.000	0.000
234	A	290	THR	0	-0.031	-0.005	24.911	-0.005	-0.005	0.000	0.000	0.000
235	A	291	PRO	0	0.026	0.028	23.116	0.009	0.009	0.000	0.000	0.000
236	A	292	PRO	0	-0.024	-0.010	19.209	-0.004	-0.004	0.000	0.000	0.000
237	A	293	VAL	0	-0.010	-0.022	22.154	-0.002	-0.002	0.000	0.000	0.000
238	A	294	TYR	0	-0.026	-0.031	21.073	0.004	0.004	0.000	0.000	0.000
239	A	295	VAL	0	-0.025	-0.010	23.183	-0.007	-0.007	0.000	0.000	0.000
240	A	296	SER	0	0.029	0.024	25.129	0.001	0.001	0.000	0.000	0.000
241	A	297	ASN	0	0.015	-0.004	26.391	-0.001	-0.001	0.000	0.000	0.000
242	A	298	VAL	0	0.019	0.014	28.643	0.000	0.000	0.000	0.000	0.000
243	A	299	SER	0	-0.036	-0.030	31.305	-0.002	-0.002	0.000	0.000	0.000
244	A	300	TYR	0	0.020	0.011	30.421	0.001	0.001	0.000	0.000	0.000
245	A	301	GLY	0	0.001	-0.009	36.635	-0.001	-0.001	0.000	0.000	0.000
246	A	302	ARG	1	0.841	0.931	40.371	-0.014	-0.014	0.000	0.000	0.000
247	A	303	ALA	0	0.028	0.017	42.180	0.001	0.001	0.000	0.000	0.000
248	A	304	MET	0	-0.029	-0.003	44.065	-0.001	-0.001	0.000	0.000	0.000
249	A	305	TYR	0	0.027	0.023	42.613	0.001	0.001	0.000	0.000	0.000
250	A	306	VAL	0	-0.004	-0.006	48.769	-0.001	-0.001	0.000	0.000	0.000
251	A	307	LYS	1	0.837	0.921	52.559	-0.011	-0.011	0.000	0.000	0.000
252	A	308	PHE	0	0.007	-0.008	54.762	-0.001	-0.001	0.000	0.000	0.000
253	A	309	GLU	-1	-0.828	-0.902	58.711	0.011	0.011	0.000	0.000	0.000
254	A	310	THR	0	-0.033	-0.023	61.661	-0.001	-0.001	0.000	0.000	0.000
255	A	311	THR	0	0.066	0.029	64.577	0.000	0.000	0.000	0.000	0.000
256	A	312	SER	0	-0.023	-0.010	67.654	0.000	0.000	0.000	0.000	0.000
257	A	313	LYS	1	0.927	0.953	66.988	-0.009	-0.009	0.000	0.000	0.000
258	A	314	SER	0	-0.028	0.000	66.747	0.000	0.000	0.000	0.000	0.000
259	A	315	THR	0	0.057	0.013	63.805	0.000	0.000	0.000	0.000	0.000
260	A	316	LYS	1	0.957	0.974	63.122	-0.010	-0.010	0.000	0.000	0.000
261	A	317	VAL	0	0.000	0.007	60.897	0.000	0.000	0.000	0.000	0.000
262	A	318	GLN	0	0.047	0.014	54.293	0.000	0.000	0.000	0.000	0.000
263	A	319	ALA	0	0.035	0.024	58.372	0.000	0.000	0.000	0.000	0.000
264	A	320	ALA	0	-0.018	-0.005	60.434	0.000	0.000	0.000	0.000	0.000
265	A	321	ILE	0	-0.037	-0.017	55.563	0.000	0.000	0.000	0.000	0.000
266	A	322	ASP	-1	-0.809	-0.893	55.461	0.015	0.015	0.000	0.000	0.000
267	A	323	ALA	0	-0.033	-0.020	56.908	0.000	0.000	0.000	0.000	0.000
268	A	324	VAL	0	-0.056	-0.045	57.439	0.000	0.000	0.000	0.000	0.000
269	A	325	VAL	0	-0.071	-0.020	51.994	0.000	0.000	0.000	0.000	0.000
270	A	326	LYS	1	0.850	0.948	55.006	-0.011	-0.011	0.000	0.000	0.000
271	A	337	GLU	-1	-0.860	-0.931	62.471	0.011	0.011	0.000	0.000	0.000
272	A	338	ASN	0	0.001	0.006	64.848	0.000	0.000	0.000	0.000	0.000
273	A	339	ILE	0	0.068	0.013	65.413	0.000	0.000	0.000	0.000	0.000
274	A	340	LEU	0	-0.004	0.017	66.638	0.000	0.000	0.000	0.000	0.000
275	A	341	LYS	1	0.908	0.927	65.963	-0.009	-0.009	0.000	0.000	0.000
276	A	342	ASN	0	0.022	0.035	66.735	0.000	0.000	0.000	0.000	0.000
277	A	343	THR	0	-0.019	-0.004	62.580	0.000	0.000	0.000	0.000	0.000
278	A	344	LYS	1	0.982	0.989	62.843	-0.008	-0.008	0.000	0.000	0.000
279	A	345	ILE	0	0.028	0.023	57.430	0.000	0.000	0.000	0.000	0.000
280	A	346	CYS	0	-0.054	-0.022	55.662	0.000	0.000	0.000	0.000	0.000
281	A	347	ALA	0	0.039	0.030	52.434	0.001	0.001	0.000	0.000	0.000
282	A	348	VAL	0	0.020	-0.002	47.378	-0.001	-0.001	0.000	0.000	0.000
283	A	349	VAL	0	-0.009	-0.010	46.887	0.001	0.001	0.000	0.000	0.000
284	A	350	LEU	0	0.009	0.009	39.999	0.000	0.000	0.000	0.000	0.000
285	A	351	GLY	0	0.078	0.028	42.169	0.001	0.001	0.000	0.000	0.000
286	A	352	GLY	0	-0.059	-0.028	42.999	-0.001	-0.001	0.000	0.000	0.000
287	A	353	ASN	0	0.023	0.003	45.057	0.000	0.000	0.000	0.000	0.000
288	A	354	PRO	0	0.017	0.004	44.568	0.000	0.000	0.000	0.000	0.000
289	A	355	GLY	0	0.050	0.042	47.747	0.000	0.000	0.000	0.000	0.000
290	A	356	GLU	-1	-0.832	-0.913	51.127	0.008	0.008	0.000	0.000	0.000
291	A	357	ALA	0	-0.045	-0.022	48.951	0.001	0.001	0.000	0.000	0.000
292	A	358	SER	0	-0.016	-0.001	49.415	0.000	0.000	0.000	0.000	0.000
293	A	359	LYS	1	0.927	0.965	50.448	-0.011	-0.011	0.000	0.000	0.000
294	A	360	VAL	0	0.046	0.027	52.300	-0.001	-0.001	0.000	0.000	0.000
295	A	362	THR	0	0.008	-0.008	58.393	0.000	0.000	0.000	0.000	0.000
296	A	363	GLY	0	0.028	0.013	59.996	0.000	0.000	0.000	0.000	0.000
297	A	364	ASN	0	-0.050	-0.040	62.035	0.000	0.000	0.000	0.000	0.000
298	A	365	ILE	0	0.045	0.017	59.529	0.000	0.000	0.000	0.000	0.000
299	A	366	ASP	-1	-0.863	-0.918	60.106	0.009	0.009	0.000	0.000	0.000
300	A	367	THR	0	0.039	0.015	59.806	0.000	0.000	0.000	0.000	0.000
301	A	368	LEU	0	-0.041	-0.014	54.328	0.000	0.000	0.000	0.000	0.000
302	A	369	LYS	1	0.979	0.980	55.791	-0.010	-0.010	0.000	0.000	0.000
303	A	370	ASP	-1	-0.862	-0.926	56.044	0.010	0.010	0.000	0.000	0.000
304	A	371	LEU	0	0.041	0.028	52.743	0.000	0.000	0.000	0.000	0.000
305	A	372	ILE	0	-0.049	-0.037	51.370	0.001	0.001	0.000	0.000	0.000
306	A	373	GLN	0	0.013	-0.002	51.329	0.000	0.000	0.000	0.000	0.000
307	A	374	LYS	1	0.828	0.932	50.625	-0.009	-0.009	0.000	0.000	0.000
308	A	375	GLY	0	-0.041	-0.022	48.276	0.000	0.000	0.000	0.000	0.000
309	A	376	SER	0	-0.030	-0.038	47.234	0.001	0.001	0.000	0.000	0.000
310	A	377	ASN	0	-0.011	-0.017	46.596	0.001	0.001	0.000	0.000	0.000
311	A	378	PHE	0	-0.002	0.010	39.398	0.000	0.000	0.000	0.000	0.000
312	A	379	SER	0	0.006	0.000	44.431	0.000	0.000	0.000	0.000	0.000
313	A	380	ALA	0	0.003	0.008	42.569	-0.001	-0.001	0.000	0.000	0.000
314	A	381	GLN	0	0.017	0.012	43.498	-0.001	-0.001	0.000	0.000	0.000
315	A	382	SER	0	-0.016	-0.013	40.409	-0.001	-0.001	0.000	0.000	0.000
316	A	383	PRO	0	-0.011	0.001	35.662	0.001	0.001	0.000	0.000	0.000
317	A	384	ALA	0	-0.011	0.002	37.444	0.000	0.000	0.000	0.000	0.000
318	A	385	VAL	0	0.037	0.019	36.331	0.001	0.001	0.000	0.000	0.000
319	A	386	PRO	0	-0.019	-0.010	33.082	0.000	0.000	0.000	0.000	0.000
320	A	387	ILE	0	-0.019	-0.009	35.501	0.000	0.000	0.000	0.000	0.000
321	A	388	SER	0	-0.016	-0.033	36.187	-0.001	-0.001	0.000	0.000	0.000
322	A	389	TYR	0	-0.026	-0.018	30.032	0.002	0.002	0.000	0.000	0.000
323	A	390	THR	0	-0.029	-0.008	30.498	-0.003	-0.003	0.000	0.000	0.000
324	A	391	THR	0	0.049	0.036	27.650	0.002	0.002	0.000	0.000	0.000
325	A	392	SER	0	0.012	-0.006	25.355	-0.006	-0.006	0.000	0.000	0.000
326	A	393	PHE	0	0.027	0.005	24.645	0.005	0.005	0.000	0.000	0.000
327	A	394	VAL	0	0.016	0.005	17.803	0.000	0.000	0.000	0.000	0.000
328	A	395	LYS	1	0.871	0.947	20.083	-0.070	-0.070	0.000	0.000	0.000
329	A	396	ASP	-1	-0.778	-0.881	21.041	0.077	0.077	0.000	0.000	0.000
330	A	397	ASN	0	0.003	0.029	20.287	-0.003	-0.003	0.000	0.000	0.000
331	A	398	SER	0	0.022	0.018	24.261	-0.008	-0.008	0.000	0.000	0.000
332	A	399	ILE	0	-0.007	-0.012	27.766	0.003	0.003	0.000	0.000	0.000
333	A	400	ALA	0	-0.031	-0.009	29.046	-0.002	-0.002	0.000	0.000	0.000
334	A	401	THR	0	-0.047	-0.029	31.024	-0.003	-0.003	0.000	0.000	0.000
335	A	402	ILE	0	0.024	0.014	32.953	0.001	0.001	0.000	0.000	0.000
336	A	403	GLN	0	-0.032	-0.019	36.314	-0.001	-0.001	0.000	0.000	0.000
337	A	404	ASN	0	-0.003	0.013	39.594	0.001	0.001	0.000	0.000	0.000
338	A	405	ASN	0	0.037	-0.004	42.132	-0.001	-0.001	0.000	0.000	0.000
339	A	406	THR	0	-0.013	0.002	45.084	0.000	0.000	0.000	0.000	0.000
340	A	407	ASP	-1	-0.767	-0.868	48.082	0.018	0.018	0.000	0.000	0.000
341	A	408	TYR	0	-0.074	-0.066	51.838	0.000	0.000	0.000	0.000	0.000
342	A	409	ILE	0	0.028	0.012	54.471	0.000	0.000	0.000	0.000	0.000
343	A	410	GLU	-1	-0.824	-0.875	57.664	0.014	0.014	0.000	0.000	0.000
344	A	411	THR	0	0.006	-0.001	59.511	-0.001	-0.001	0.000	0.000	0.000
345	A	412	LYS	1	0.864	0.939	61.031	-0.013	-0.013	0.000	0.000	0.000
346	A	413	VAL	0	0.019	0.011	64.711	0.000	0.000	0.000	0.000	0.000
347	A	414	THR	0	-0.045	-0.021	67.929	0.000	0.000	0.000	0.000	0.000
348	A	415	SER	0	-0.008	0.003	70.363	0.000	0.000	0.000	0.000	0.000
349	A	416	TYR	0	-0.026	-0.001	72.939	0.000	0.000	0.000	0.000	0.000
350	A	417	LYS	1	0.874	0.942	74.679	-0.008	-0.008	0.000	0.000	0.000
351	A	418	ASP	-1	-0.779	-0.908	79.389	0.007	0.007	0.000	0.000	0.000
352	A	419	GLY	0	0.000	-0.005	82.987	0.000	0.000	0.000	0.000	0.000
353	A	420	ALA	0	-0.047	-0.026	84.215	0.000	0.000	0.000	0.000	0.000
354	A	421	LEU	0	-0.037	-0.007	86.635	0.000	0.000	0.000	0.000	0.000
355	A	422	THR	0	-0.017	-0.007	88.557	0.000	0.000	0.000	0.000	0.000
356	A	423	LEU	0	-0.047	-0.021	90.836	0.000	0.000	0.000	0.000	0.000
357	A	424	ASN	0	0.058	0.024	93.563	0.000	0.000	0.000	0.000	0.000
358	A	425	HIS	0	-0.063	-0.049	95.617	0.000	0.000	0.000	0.000	0.000
359	A	426	ASP	-1	-0.820	-0.890	98.345	0.005	0.005	0.000	0.000	0.000
360	A	427	GLY	0	0.004	-0.007	100.391	0.000	0.000	0.000	0.000	0.000
361	A	428	ALA	0	-0.040	-0.004	101.778	0.000	0.000	0.000	0.000	0.000
362	A	429	PHE	0	0.013	-0.003	100.973	0.000	0.000	0.000	0.000	0.000
363	A	430	VAL	0	0.020	0.030	102.520	0.000	0.000	0.000	0.000	0.000
364	A	431	ALA	0	0.024	0.021	98.245	0.000	0.000	0.000	0.000	0.000
365	A	432	ARG	1	0.877	0.943	98.326	-0.005	-0.005	0.000	0.000	0.000
366	A	433	PHE	0	0.011	0.005	94.489	0.000	0.000	0.000	0.000	0.000
367	A	434	TYR	0	0.013	-0.023	92.852	0.000	0.000	0.000	0.000	0.000
368	A	435	VAL	0	0.039	0.041	88.870	0.000	0.000	0.000	0.000	0.000
369	A	436	TYR	0	0.016	-0.010	87.379	0.000	0.000	0.000	0.000	0.000
370	A	437	TRP	0	-0.012	0.001	84.646	0.000	0.000	0.000	0.000	0.000
371	A	438	GLU	-1	-0.893	-0.938	80.933	0.008	0.008	0.000	0.000	0.000
372	A	439	GLU	-1	-0.824	-0.907	83.074	0.006	0.006	0.000	0.000	0.000
373	A	440	LEU	0	-0.031	-0.016	77.197	0.000	0.000	0.000	0.000	0.000
374	A	441	GLY	0	-0.016	-0.015	81.367	0.000	0.000	0.000	0.000	0.000
375	A	442	HIS	0	0.018	0.035	77.178	0.000	0.000	0.000	0.000	0.000
376	A	443	ASP	-1	-0.822	-0.910	82.086	0.007	0.007	0.000	0.000	0.000
377	A	444	ALA	0	-0.019	-0.023	83.701	0.000	0.000	0.000	0.000	0.000
378	A	445	ASP	-1	-0.927	-0.954	80.635	0.007	0.007	0.000	0.000	0.000
379	A	446	GLY	0	-0.031	-0.008	79.430	0.000	0.000	0.000	0.000	0.000
380	A	447	TYR	0	-0.057	-0.024	74.991	0.000	0.000	0.000	0.000	0.000
381	A	448	GLU	-1	-0.845	-0.901	74.304	0.009	0.009	0.000	0.000	0.000
382	A	449	THR	0	-0.039	-0.029	78.334	0.000	0.000	0.000	0.000	0.000
383	A	450	ILE	0	0.013	-0.019	78.353	0.000	0.000	0.000	0.000	0.000
384	A	451	ARG	1	0.872	0.938	82.578	-0.007	-0.007	0.000	0.000	0.000
385	A	452	SER	0	-0.004	0.001	85.996	0.000	0.000	0.000	0.000	0.000
386	A	453	ARG	1	0.904	0.952	86.926	-0.006	-0.006	0.000	0.000	0.000
387	A	454	SER	0	0.021	0.001	88.986	0.000	0.000	0.000	0.000	0.000
388	A	455	TRP	0	-0.012	0.017	91.660	0.000	0.000	0.000	0.000	0.000
389	A	456	SER	0	0.036	0.011	93.846	0.000	0.000	0.000	0.000	0.000
390	A	457	GLY	0	-0.008	-0.015	97.177	0.000	0.000	0.000	0.000	0.000
391	A	458	ASN	0	-0.005	-0.003	92.833	0.000	0.000	0.000	0.000	0.000
392	A	459	GLY	0	0.015	0.009	96.979	0.000	0.000	0.000	0.000	0.000
393	A	460	TYR	0	-0.028	-0.021	99.305	0.000	0.000	0.000	0.000	0.000
394	A	461	ASN	0	0.004	-0.003	101.152	0.000	0.000	0.000	0.000	0.000
395	A	462	ARG	1	0.847	0.938	99.588	-0.005	-0.005	0.000	0.000	0.000
396	A	463	GLY	0	0.031	0.002	102.878	0.000	0.000	0.000	0.000	0.000
397	A	464	ALA	0	0.002	0.013	103.005	0.000	0.000	0.000	0.000	0.000
398	A	465	HIS	0	0.020	0.004	102.724	0.000	0.000	0.000	0.000	0.000
399	A	466	TYR	0	-0.027	-0.012	98.174	0.000	0.000	0.000	0.000	0.000
400	A	467	SER	0	0.022	-0.014	96.721	0.000	0.000	0.000	0.000	0.000
401	A	468	THR	0	-0.022	-0.003	95.734	0.000	0.000	0.000	0.000	0.000
402	A	469	THR	0	-0.005	-0.007	91.784	0.000	0.000	0.000	0.000	0.000
403	A	470	LEU	0	-0.032	-0.002	90.356	0.000	0.000	0.000	0.000	0.000
404	A	471	ARG	1	0.993	0.985	89.095	-0.005	-0.005	0.000	0.000	0.000
405	A	472	PHE	0	0.008	0.016	85.215	0.000	0.000	0.000	0.000	0.000
406	A	473	LYS	1	0.936	0.971	84.382	-0.006	-0.006	0.000	0.000	0.000
407	A	474	GLY	0	0.064	0.018	80.387	0.000	0.000	0.000	0.000	0.000
408	A	475	ASN	0	-0.071	-0.032	79.426	0.000	0.000	0.000	0.000	0.000
409	A	476	VAL	0	-0.009	-0.008	80.506	0.000	0.000	0.000	0.000	0.000
410	A	477	ARG	1	0.923	0.972	73.663	-0.009	-0.009	0.000	0.000	0.000
411	A	478	ASN	0	0.024	0.008	77.135	0.000	0.000	0.000	0.000	0.000
412	A	479	ILE	0	0.035	0.027	80.421	0.000	0.000	0.000	0.000	0.000
413	A	480	ARG	1	0.913	0.951	82.885	-0.007	-0.007	0.000	0.000	0.000
414	A	481	VAL	0	0.026	0.007	85.163	0.000	0.000	0.000	0.000	0.000
415	A	482	LYS	1	0.873	0.945	87.780	-0.006	-0.006	0.000	0.000	0.000
416	A	483	VAL	0	0.049	0.024	90.290	0.000	0.000	0.000	0.000	0.000
417	A	484	LEU	0	0.005	-0.022	92.974	0.000	0.000	0.000	0.000	0.000
418	A	485	GLY	0	0.033	0.019	95.689	0.000	0.000	0.000	0.000	0.000
419	A	486	ALA	0	0.010	0.009	98.950	0.000	0.000	0.000	0.000	0.000
420	A	487	THR	0	-0.034	-0.019	99.881	0.000	0.000	0.000	0.000	0.000
421	A	488	GLY	0	0.018	0.013	102.271	0.000	0.000	0.000	0.000	0.000
422	A	489	LEU	0	-0.022	-0.039	104.229	0.000	0.000	0.000	0.000	0.000
423	A	490	ALA	0	0.021	0.029	106.604	0.000	0.000	0.000	0.000	0.000
424	A	491	TRP	0	-0.021	-0.013	107.718	0.000	0.000	0.000	0.000	0.000
425	A	492	GLU	-1	-0.914	-0.935	104.703	0.005	0.005	0.000	0.000	0.000
426	A	493	PRO	0	-0.016	-0.008	101.307	0.000	0.000	0.000	0.000	0.000
427	A	494	TRP	0	0.039	-0.005	98.597	0.000	0.000	0.000	0.000	0.000
428	A	495	ARG	1	0.952	0.980	95.282	-0.006	-0.006	0.000	0.000	0.000
429	A	496	LEU	0	-0.028	0.003	89.836	0.000	0.000	0.000	0.000	0.000
430	A	497	ILE	0	0.020	0.012	92.396	0.000	0.000	0.000	0.000	0.000
431	A	498	TYR	0	-0.059	-0.053	84.513	0.000	0.000	0.000	0.000	0.000
432	A	499	SER	0	0.014	-0.001	85.592	0.000	0.000	0.000	0.000	0.000
433	A	500	LYS	1	0.922	0.975	80.208	-0.008	-0.008	0.000	0.000	0.000
434	A	501	ASN	0	-0.024	-0.029	80.374	0.000	0.000	0.000	0.000	0.000
435	A	502	ASP	-1	-0.870	-0.930	76.650	0.009	0.009	0.000	0.000	0.000
436	A	503	LEU	0	-0.017	0.005	78.362	0.000	0.000	0.000	0.000	0.000
437	A	504	PRO	0	0.003	-0.011	76.219	0.000	0.000	0.000	0.000	0.000
438	A	505	LEU	0	0.008	0.015	78.520	0.000	0.000	0.000	0.000	0.000
439	A	506	VAL	0	-0.045	-0.014	79.020	0.000	0.000	0.000	0.000	0.000
440	A	507	PRO	0	0.013	-0.010	79.983	0.000	0.000	0.000	0.000	0.000
441	A	508	GLN	0	0.012	0.002	82.889	0.000	0.000	0.000	0.000	0.000
442	A	509	ARG	1	0.838	0.927	80.072	-0.007	-0.007	0.000	0.000	0.000
443	A	510	ASN	0	-0.012	-0.009	85.843	0.000	0.000	0.000	0.000	0.000
444	A	511	ILE	0	0.005	0.005	87.167	0.000	0.000	0.000	0.000	0.000
445	A	512	SER	0	0.024	0.002	90.216	0.000	0.000	0.000	0.000	0.000
446	A	513	THR	0	-0.078	-0.056	92.762	0.000	0.000	0.000	0.000	0.000
447	A	514	TRP	0	0.038	0.037	92.156	0.000	0.000	0.000	0.000	0.000
448	A	515	GLY	0	0.017	0.007	97.265	0.000	0.000	0.000	0.000	0.000
449	A	516	THR	0	-0.002	-0.018	99.180	0.000	0.000	0.000	0.000	0.000
450	A	517	THR	0	0.049	0.018	100.102	0.000	0.000	0.000	0.000	0.000
451	A	518	LEU	0	-0.034	-0.010	99.806	0.000	0.000	0.000	0.000	0.000
452	A	519	HIS	0	-0.016	-0.007	95.030	0.000	0.000	0.000	0.000	0.000
453	A	520	PRO	0	-0.011	0.002	95.728	0.000	0.000	0.000	0.000	0.000
454	A	521	GLN	0	0.018	0.010	90.585	0.000	0.000	0.000	0.000	0.000
455	A	522	PHE	0	-0.008	-0.020	87.065	0.000	0.000	0.000	0.000	0.000
456	A	523	GLU	-1	-0.865	-0.910	88.416	0.006	0.006	0.000	0.000	0.000
457	A	524	ASP	-1	-0.833	-0.879	84.171	0.007	0.007	0.000	0.000	0.000
458	A	525	LYS	1	0.986	0.999	84.683	-0.006	-0.006	0.000	0.000	0.000
459	A	526	VAL	0	0.004	-0.015	79.929	0.000	0.000	0.000	0.000	0.000
460	A	527	VAL	0	-0.016	0.007	82.116	0.000	0.000	0.000	0.000	0.000

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