FMO DATABASE

FMODB ID: KG4Y3

Calculation Name: 1OTC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OTC

Chain ID: A

ChEMBL ID:

UniProt ID: P29549

Base Structure: X-ray

Registration Date: 2023-09-24

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	459
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8342426.370788
FMO2-HF: Nuclear repulsion	8162853.591071
FMO2-HF: Total energy	-179572.779717
FMO2-MP2: Total energy	-180110.186737

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:37:GLU)

Summations of interaction energy for fragment #1(A:37:GLU)

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.
-121.043	-117.924	0.062	-1.266	-1.914	0.004

Interaction energy analysis for fragmet #1(A:37:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.966 / q_NPA : -0.986

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	39	VAL	0	0.020	0.013	3.801	0.811	2.889	-0.024	-0.870	-1.183	0.001
4	A	40	GLU	-1	-0.784	-0.883	5.644	25.709	25.709	0.000	0.000	0.000	0.000
5	A	41	LEU	0	0.006	-0.010	9.311	-0.424	-0.424	0.000	0.000	0.000	0.000
6	A	42	ALA	0	0.003	-0.001	12.131	-0.619	-0.619	0.000	0.000	0.000	0.000
7	A	43	LYS	1	0.785	0.880	9.659	-26.963	-26.963	0.000	0.000	0.000	0.000
8	A	44	ALA	0	-0.025	0.013	8.769	1.615	1.615	0.000	0.000	0.000	0.000
9	A	45	SER	0	0.032	-0.007	9.119	-3.263	-3.263	0.000	0.000	0.000	0.000
10	A	46	LEU	0	0.025	-0.004	10.996	-0.171	-0.171	0.000	0.000	0.000	0.000
11	A	47	THR	0	-0.009	0.001	13.690	-1.010	-1.010	0.000	0.000	0.000	0.000
12	A	48	SER	0	-0.009	0.016	10.107	0.017	0.017	0.000	0.000	0.000	0.000
13	A	49	ALA	0	0.029	0.014	11.971	0.532	0.532	0.000	0.000	0.000	0.000
14	A	50	GLN	0	-0.020	0.002	5.181	-2.420	-2.420	0.000	0.000	0.000	0.000
15	A	51	PRO	0	-0.050	-0.030	8.618	0.769	0.769	0.000	0.000	0.000	0.000
16	A	52	GLN	0	0.019	0.010	6.002	4.142	4.142	0.000	0.000	0.000	0.000
17	A	53	HIS	0	0.068	0.044	2.877	-10.437	-9.396	0.086	-0.396	-0.731	0.003
18	A	54	PHE	0	0.007	0.008	6.259	1.988	1.988	0.000	0.000	0.000	0.000
19	A	55	TYR	0	-0.021	-0.041	6.415	-2.602	-2.602	0.000	0.000	0.000	0.000
20	A	56	ALA	0	-0.027	-0.014	9.795	0.067	0.067	0.000	0.000	0.000	0.000
21	A	57	VAL	0	0.018	0.012	13.519	-0.438	-0.438	0.000	0.000	0.000	0.000
22	A	58	VAL	0	-0.011	-0.001	17.087	-0.080	-0.080	0.000	0.000	0.000	0.000
23	A	59	ILE	0	0.015	0.005	19.612	-0.512	-0.512	0.000	0.000	0.000	0.000
24	A	60	ASP	-1	-0.737	-0.855	22.758	10.374	10.374	0.000	0.000	0.000	0.000
25	A	61	ALA	0	0.020	0.004	22.814	0.650	0.650	0.000	0.000	0.000	0.000
26	A	62	THR	0	0.013	0.029	24.657	-0.300	-0.300	0.000	0.000	0.000	0.000
27	A	63	PHE	0	-0.016	-0.004	25.918	0.325	0.325	0.000	0.000	0.000	0.000
28	A	64	PRO	0	0.000	-0.011	24.584	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	65	TYR	0	0.014	0.018	26.992	-0.311	-0.311	0.000	0.000	0.000	0.000
30	A	66	LYS	1	0.833	0.897	28.971	-8.533	-8.533	0.000	0.000	0.000	0.000
31	A	67	THR	0	0.006	0.001	30.034	-0.206	-0.206	0.000	0.000	0.000	0.000
32	A	68	ASN	0	0.065	0.017	32.230	-0.040	-0.040	0.000	0.000	0.000	0.000
33	A	69	GLN	0	-0.017	-0.007	29.671	-0.174	-0.174	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.804	-0.882	30.480	8.992	8.992	0.000	0.000	0.000	0.000
35	A	71	ARG	1	0.811	0.918	24.170	-10.868	-10.868	0.000	0.000	0.000	0.000
36	A	72	TYR	0	0.012	-0.006	26.171	-0.378	-0.378	0.000	0.000	0.000	0.000
37	A	73	ILE	0	0.009	0.000	24.345	0.528	0.528	0.000	0.000	0.000	0.000
38	A	74	CYS	0	-0.016	0.003	22.161	-0.230	-0.230	0.000	0.000	0.000	0.000
39	A	75	SER	0	-0.010	0.009	21.988	0.500	0.500	0.000	0.000	0.000	0.000
40	A	76	LEU	0	0.039	0.007	17.977	-0.403	-0.403	0.000	0.000	0.000	0.000
41	A	77	LYS	1	0.851	0.937	20.794	-11.035	-11.035	0.000	0.000	0.000	0.000
42	A	78	ILE	0	-0.038	-0.022	14.637	-0.084	-0.084	0.000	0.000	0.000	0.000
43	A	79	VAL	0	0.030	0.009	17.585	-0.132	-0.132	0.000	0.000	0.000	0.000
44	A	80	ASP	-1	-0.722	-0.849	12.429	22.613	22.613	0.000	0.000	0.000	0.000
45	A	81	PRO	0	0.007	-0.016	13.955	-0.692	-0.692	0.000	0.000	0.000	0.000
46	A	82	THR	0	-0.095	-0.051	12.737	-0.137	-0.137	0.000	0.000	0.000	0.000
47	A	83	LEU	0	-0.040	-0.014	15.830	-0.549	-0.549	0.000	0.000	0.000	0.000
48	A	84	TYR	0	0.038	0.006	17.852	0.050	0.050	0.000	0.000	0.000	0.000
49	A	85	LEU	0	0.020	0.022	21.063	-0.587	-0.587	0.000	0.000	0.000	0.000
50	A	86	LYS	1	0.846	0.913	23.481	-11.247	-11.247	0.000	0.000	0.000	0.000
51	A	87	GLN	0	-0.020	0.012	22.130	0.098	0.098	0.000	0.000	0.000	0.000
52	A	88	GLN	0	-0.032	0.000	24.798	-0.326	-0.326	0.000	0.000	0.000	0.000
53	A	89	LYS	1	0.965	0.954	28.492	-9.395	-9.395	0.000	0.000	0.000	0.000
54	A	90	GLY	0	0.045	0.023	29.184	0.130	0.130	0.000	0.000	0.000	0.000
55	A	91	ALA	0	-0.014	-0.008	30.210	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	92	GLY	0	-0.002	0.018	30.413	-0.221	-0.221	0.000	0.000	0.000	0.000
57	A	93	ASP	-1	-0.848	-0.938	29.007	10.462	10.462	0.000	0.000	0.000	0.000
58	A	94	ALA	0	-0.028	-0.029	28.787	0.265	0.265	0.000	0.000	0.000	0.000
59	A	95	SER	0	0.030	0.002	24.522	0.282	0.282	0.000	0.000	0.000	0.000
60	A	96	ASP	-1	-0.880	-0.928	22.158	12.778	12.778	0.000	0.000	0.000	0.000
61	A	97	TYR	0	-0.014	-0.023	20.230	0.350	0.350	0.000	0.000	0.000	0.000
62	A	98	ALA	0	0.021	0.023	16.659	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	99	THR	0	-0.065	-0.022	18.609	-0.339	-0.339	0.000	0.000	0.000	0.000
64	A	100	LEU	0	0.019	0.007	15.177	0.564	0.564	0.000	0.000	0.000	0.000
65	A	101	VAL	0	-0.020	-0.014	18.435	-0.759	-0.759	0.000	0.000	0.000	0.000
66	A	102	LEU	0	-0.006	-0.003	16.157	0.640	0.640	0.000	0.000	0.000	0.000
67	A	103	TYR	0	0.011	0.001	19.826	-0.702	-0.702	0.000	0.000	0.000	0.000
68	A	104	ALA	0	0.008	0.001	20.883	0.551	0.551	0.000	0.000	0.000	0.000
69	A	105	LYS	1	0.946	0.970	23.401	-11.721	-11.721	0.000	0.000	0.000	0.000
70	A	106	ARG	1	0.866	0.900	23.496	-11.810	-11.810	0.000	0.000	0.000	0.000
71	A	107	PHE	0	0.002	0.018	25.407	0.403	0.403	0.000	0.000	0.000	0.000
72	A	108	GLU	-1	-0.861	-0.951	25.574	10.356	10.356	0.000	0.000	0.000	0.000
73	A	109	ASP	-1	-0.836	-0.873	21.141	12.567	12.567	0.000	0.000	0.000	0.000
74	A	110	LEU	0	-0.059	-0.028	20.328	0.795	0.795	0.000	0.000	0.000	0.000
75	A	111	PRO	0	0.006	0.012	18.780	-0.327	-0.327	0.000	0.000	0.000	0.000
76	A	112	ILE	0	0.022	-0.002	21.285	-0.264	-0.264	0.000	0.000	0.000	0.000
77	A	113	ILE	0	-0.043	-0.017	20.010	0.132	0.132	0.000	0.000	0.000	0.000
78	A	114	HIS	0	0.069	0.045	23.966	-0.242	-0.242	0.000	0.000	0.000	0.000
79	A	115	ARG	1	0.847	0.884	22.922	-11.840	-11.840	0.000	0.000	0.000	0.000
80	A	116	ALA	0	-0.036	0.003	23.416	0.437	0.437	0.000	0.000	0.000	0.000
81	A	117	GLY	0	0.038	-0.014	21.605	-0.326	-0.326	0.000	0.000	0.000	0.000
82	A	118	ASP	-1	-0.822	-0.867	19.533	13.239	13.239	0.000	0.000	0.000	0.000
83	A	119	ILE	0	0.004	-0.002	13.225	0.425	0.425	0.000	0.000	0.000	0.000
84	A	120	ILE	0	-0.025	0.006	14.083	-0.387	-0.387	0.000	0.000	0.000	0.000
85	A	121	ARG	1	0.789	0.876	6.871	-24.697	-24.697	0.000	0.000	0.000	0.000
86	A	122	VAL	0	-0.004	0.007	10.081	-1.059	-1.059	0.000	0.000	0.000	0.000
87	A	123	HIS	0	-0.023	-0.010	6.661	2.082	2.082	0.000	0.000	0.000	0.000
88	A	124	ARG	1	0.934	0.935	7.915	-25.694	-25.694	0.000	0.000	0.000	0.000
89	A	125	ALA	0	0.022	0.025	9.351	-2.412	-2.412	0.000	0.000	0.000	0.000
90	A	126	THR	0	-0.030	-0.007	10.581	1.112	1.112	0.000	0.000	0.000	0.000
91	A	127	LEU	0	-0.007	0.000	12.333	-0.897	-0.897	0.000	0.000	0.000	0.000
92	A	128	ARG	1	0.942	0.968	14.290	-14.881	-14.881	0.000	0.000	0.000	0.000
93	A	129	LEU	0	0.014	0.007	17.871	0.184	0.184	0.000	0.000	0.000	0.000
94	A	130	TYR	0	-0.014	-0.010	20.357	-0.568	-0.568	0.000	0.000	0.000	0.000
95	A	131	ASN	0	-0.012	-0.020	23.406	-0.137	-0.137	0.000	0.000	0.000	0.000
96	A	132	GLY	0	0.039	0.026	24.565	-0.206	-0.206	0.000	0.000	0.000	0.000
97	A	133	GLN	0	0.025	0.026	21.716	0.637	0.637	0.000	0.000	0.000	0.000
98	A	134	ARG	1	0.857	0.917	12.882	-19.598	-19.598	0.000	0.000	0.000	0.000
99	A	135	GLN	0	0.020	0.014	18.182	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	136	PHE	0	0.056	0.030	10.811	0.299	0.299	0.000	0.000	0.000	0.000
101	A	137	ASN	0	-0.025	-0.022	15.610	-0.637	-0.637	0.000	0.000	0.000	0.000
102	A	138	ALA	0	0.051	0.017	14.459	1.135	1.135	0.000	0.000	0.000	0.000
103	A	139	ASN	0	0.010	0.007	16.097	-1.487	-1.487	0.000	0.000	0.000	0.000
104	A	140	VAL	0	0.018	-0.003	16.295	0.526	0.526	0.000	0.000	0.000	0.000
105	A	141	PHE	0	-0.025	-0.008	18.122	-0.278	-0.278	0.000	0.000	0.000	0.000
106	A	142	TYR	0	-0.037	-0.014	15.429	-0.189	-0.189	0.000	0.000	0.000	0.000
107	A	143	SER	0	-0.024	-0.025	13.281	0.689	0.689	0.000	0.000	0.000	0.000
108	A	144	SER	0	-0.012	0.004	12.815	0.477	0.477	0.000	0.000	0.000	0.000
109	A	145	SER	0	0.018	0.005	12.044	-0.659	-0.659	0.000	0.000	0.000	0.000
110	A	146	TRP	0	-0.014	-0.013	12.140	1.546	1.546	0.000	0.000	0.000	0.000
111	A	147	ALA	0	0.019	0.000	12.096	-0.726	-0.726	0.000	0.000	0.000	0.000
112	A	148	LEU	0	-0.005	-0.005	13.768	0.680	0.680	0.000	0.000	0.000	0.000
113	A	149	PHE	0	0.011	-0.015	11.612	-0.272	-0.272	0.000	0.000	0.000	0.000
114	A	150	SER	0	-0.007	-0.010	16.470	-0.265	-0.265	0.000	0.000	0.000	0.000
115	A	151	THR	0	-0.030	-0.040	19.174	0.693	0.693	0.000	0.000	0.000	0.000
116	A	152	ASP	-1	-0.812	-0.893	20.307	11.113	11.113	0.000	0.000	0.000	0.000
117	A	153	LYS	1	0.865	0.926	22.842	-9.754	-9.754	0.000	0.000	0.000	0.000
118	A	154	ARG	1	0.869	0.939	24.258	-9.511	-9.511	0.000	0.000	0.000	0.000
119	A	155	SER	0	0.000	-0.015	22.755	-0.094	-0.094	0.000	0.000	0.000	0.000
120	A	156	VAL	0	0.072	0.011	24.669	-0.310	-0.310	0.000	0.000	0.000	0.000
121	A	157	THR	0	0.052	0.017	26.341	-0.323	-0.323	0.000	0.000	0.000	0.000
122	A	158	GLN	0	-0.009	0.024	23.702	0.010	0.010	0.000	0.000	0.000	0.000
123	A	159	GLU	-1	-0.877	-0.923	28.156	9.669	9.669	0.000	0.000	0.000	0.000
124	A	160	ILE	0	-0.030	-0.005	30.318	-0.296	-0.296	0.000	0.000	0.000	0.000
125	A	161	ASN	0	-0.063	-0.035	30.260	-0.422	-0.422	0.000	0.000	0.000	0.000
126	A	162	ASN	0	-0.012	-0.006	33.303	0.028	0.028	0.000	0.000	0.000	0.000
127	A	163	GLN	0	0.013	0.016	29.074	0.060	0.060	0.000	0.000	0.000	0.000
128	A	164	ASP	-1	-0.810	-0.897	29.605	9.827	9.827	0.000	0.000	0.000	0.000
129	A	165	ALA	0	-0.041	-0.027	24.246	0.113	0.113	0.000	0.000	0.000	0.000
130	A	166	VAL	0	0.024	0.009	24.834	0.137	0.137	0.000	0.000	0.000	0.000
131	A	167	SER	0	-0.023	0.000	20.660	0.263	0.263	0.000	0.000	0.000	0.000
132	A	168	ASP	-1	-0.847	-0.926	19.043	13.296	13.296	0.000	0.000	0.000	0.000
133	A	169	THR	0	-0.042	-0.035	14.002	0.934	0.934	0.000	0.000	0.000	0.000
134	A	170	THR	0	-0.007	0.000	14.675	1.007	1.007	0.000	0.000	0.000	0.000
135	A	171	PRO	0	-0.038	0.001	14.322	-0.368	-0.368	0.000	0.000	0.000	0.000
136	A	172	PHE	0	0.016	-0.006	16.731	-0.411	-0.411	0.000	0.000	0.000	0.000
137	A	173	SER	0	-0.007	-0.005	18.526	-0.512	-0.512	0.000	0.000	0.000	0.000
138	A	174	PHE	0	-0.002	-0.005	15.562	0.902	0.902	0.000	0.000	0.000	0.000
139	A	175	SER	0	0.027	0.029	15.829	-0.175	-0.175	0.000	0.000	0.000	0.000
140	A	176	SER	0	-0.015	-0.003	15.853	-0.733	-0.733	0.000	0.000	0.000	0.000
141	A	177	LYS	1	0.989	0.973	18.321	-11.762	-11.762	0.000	0.000	0.000	0.000
142	A	178	HIS	0	0.006	0.015	16.215	-0.165	-0.165	0.000	0.000	0.000	0.000
143	A	179	ALA	0	0.006	0.009	13.327	0.685	0.685	0.000	0.000	0.000	0.000
144	A	180	THR	0	0.009	0.012	10.249	-1.167	-1.167	0.000	0.000	0.000	0.000
145	A	181	ILE	0	-0.001	-0.002	9.255	1.333	1.333	0.000	0.000	0.000	0.000
146	A	182	GLU	-1	-0.845	-0.913	7.088	24.282	24.282	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.960	0.954	9.225	-17.493	-17.493	0.000	0.000	0.000	0.000
148	A	184	ASN	0	0.033	0.018	6.583	-2.756	-2.756	0.000	0.000	0.000	0.000
149	A	185	GLU	-1	-0.715	-0.792	5.362	30.996	30.996	0.000	0.000	0.000	0.000
150	A	186	ILE	0	0.000	0.014	7.744	-1.129	-1.129	0.000	0.000	0.000	0.000
151	A	187	SER	0	-0.029	-0.010	9.869	-0.848	-0.848	0.000	0.000	0.000	0.000
152	A	188	ILE	0	0.037	0.015	5.856	-1.308	-1.308	0.000	0.000	0.000	0.000
153	A	189	LEU	0	0.023	0.017	10.214	-1.492	-1.492	0.000	0.000	0.000	0.000
154	A	190	GLN	0	0.002	-0.018	12.195	-1.886	-1.886	0.000	0.000	0.000	0.000
155	A	191	ASN	0	0.011	0.005	13.606	-2.459	-2.459	0.000	0.000	0.000	0.000
156	A	192	LEU	0	0.028	0.027	12.097	-0.818	-0.818	0.000	0.000	0.000	0.000
157	A	193	ARG	1	0.847	0.912	14.855	-16.125	-16.125	0.000	0.000	0.000	0.000
158	A	194	LYS	1	0.877	0.944	17.799	-16.821	-16.821	0.000	0.000	0.000	0.000
159	A	195	TRP	0	0.052	0.029	17.454	-0.455	-0.455	0.000	0.000	0.000	0.000
160	A	196	ALA	0	0.044	0.029	18.576	-0.641	-0.641	0.000	0.000	0.000	0.000
161	A	197	ASN	0	-0.001	-0.002	20.301	-1.103	-1.103	0.000	0.000	0.000	0.000
162	A	198	GLN	0	0.013	0.036	22.684	-0.171	-0.171	0.000	0.000	0.000	0.000
163	A	199	TYR	0	-0.020	0.008	21.749	-0.447	-0.447	0.000	0.000	0.000	0.000
164	A	200	PHE	0	0.050	0.003	21.951	-0.424	-0.424	0.000	0.000	0.000	0.000
165	A	201	SER	0	-0.032	-0.022	25.975	-0.499	-0.499	0.000	0.000	0.000	0.000
166	A	202	SER	0	-0.098	-0.062	26.778	-0.361	-0.361	0.000	0.000	0.000	0.000
167	A	203	TYR	0	-0.003	-0.001	26.245	-0.204	-0.204	0.000	0.000	0.000	0.000
168	A	204	SER	0	-0.072	-0.030	28.681	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	205	VAL	0	0.024	0.004	24.335	-0.073	-0.073	0.000	0.000	0.000	0.000
170	A	206	ILE	0	-0.046	-0.013	26.916	0.113	0.113	0.000	0.000	0.000	0.000
171	A	207	SER	0	0.048	0.000	29.468	-0.234	-0.234	0.000	0.000	0.000	0.000
172	A	208	SER	0	-0.011	-0.029	31.557	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	209	ASP	-1	-0.854	-0.895	30.785	9.852	9.852	0.000	0.000	0.000	0.000
174	A	210	MET	0	-0.057	-0.004	26.845	0.124	0.124	0.000	0.000	0.000	0.000
175	A	211	TYR	0	-0.030	-0.029	32.156	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	212	THR	0	-0.011	0.007	35.190	-0.141	-0.141	0.000	0.000	0.000	0.000
177	A	213	ALA	0	-0.007	0.003	38.977	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	214	LEU	0	0.052	0.007	41.692	-0.083	-0.083	0.000	0.000	0.000	0.000
179	A	215	ASN	0	-0.058	-0.022	43.810	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	216	LYS	1	0.934	0.965	43.682	-6.889	-6.889	0.000	0.000	0.000	0.000
181	A	217	ALA	0	0.050	0.035	43.705	0.031	0.031	0.000	0.000	0.000	0.000
182	A	218	GLN	0	-0.007	-0.008	44.743	0.044	0.044	0.000	0.000	0.000	0.000
183	A	219	ALA	0	-0.044	-0.016	46.317	-0.098	-0.098	0.000	0.000	0.000	0.000
184	A	220	GLN	0	-0.055	-0.017	41.420	0.149	0.149	0.000	0.000	0.000	0.000
185	A	221	LYS	1	0.953	0.963	42.514	-7.088	-7.088	0.000	0.000	0.000	0.000
186	A	222	GLY	0	0.033	0.009	41.461	-0.087	-0.087	0.000	0.000	0.000	0.000
187	A	223	ASP	-1	-0.900	-0.911	34.868	8.708	8.708	0.000	0.000	0.000	0.000
188	A	224	PHE	0	-0.023	-0.001	36.827	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	225	ASP	-1	-0.781	-0.870	31.854	9.502	9.502	0.000	0.000	0.000	0.000
190	A	226	VAL	0	0.009	-0.004	35.231	-0.201	-0.201	0.000	0.000	0.000	0.000
191	A	227	VAL	0	-0.021	0.008	33.114	0.200	0.200	0.000	0.000	0.000	0.000
192	A	228	ALA	0	-0.025	-0.009	35.775	-0.217	-0.217	0.000	0.000	0.000	0.000
193	A	229	LYS	1	0.815	0.909	37.157	-7.044	-7.044	0.000	0.000	0.000	0.000
194	A	230	ILE	0	-0.021	-0.009	37.555	-0.199	-0.199	0.000	0.000	0.000	0.000
195	A	231	LEU	0	0.005	0.005	40.517	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	232	GLN	0	0.001	-0.004	43.998	-0.159	-0.159	0.000	0.000	0.000	0.000
197	A	233	VAL	0	-0.021	-0.002	40.620	0.085	0.085	0.000	0.000	0.000	0.000
198	A	234	HIS	0	-0.006	0.003	43.807	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	235	GLU	-1	-0.859	-0.937	44.868	6.774	6.774	0.000	0.000	0.000	0.000
200	A	236	LEU	0	-0.050	-0.017	46.448	-0.149	-0.149	0.000	0.000	0.000	0.000
201	A	237	ASP	-1	-0.767	-0.859	46.235	6.441	6.441	0.000	0.000	0.000	0.000
202	A	238	GLU	-1	-0.820	-0.904	46.214	6.298	6.298	0.000	0.000	0.000	0.000
203	A	239	TYR	0	-0.067	-0.049	42.276	0.224	0.224	0.000	0.000	0.000	0.000
204	A	240	THR	0	-0.142	-0.087	41.480	0.270	0.270	0.000	0.000	0.000	0.000
205	A	241	ASN	0	0.069	0.024	40.212	-0.227	-0.227	0.000	0.000	0.000	0.000
206	A	242	GLU	-1	-0.828	-0.907	43.124	6.358	6.358	0.000	0.000	0.000	0.000
207	A	243	LEU	0	-0.049	-0.021	38.062	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	244	LYS	1	0.815	0.904	42.762	-6.259	-6.259	0.000	0.000	0.000	0.000
209	A	245	LEU	0	-0.014	-0.020	39.512	0.109	0.109	0.000	0.000	0.000	0.000
210	A	246	LYS	1	0.874	0.911	42.173	-6.626	-6.626	0.000	0.000	0.000	0.000
211	A	247	ASP	-1	-0.712	-0.833	40.514	7.443	7.443	0.000	0.000	0.000	0.000
212	A	248	ALA	0	0.013	-0.009	41.240	-0.162	-0.162	0.000	0.000	0.000	0.000
213	A	249	SER	0	-0.114	-0.077	42.980	-0.185	-0.185	0.000	0.000	0.000	0.000
214	A	250	GLY	0	0.012	0.005	45.288	-0.162	-0.162	0.000	0.000	0.000	0.000
215	A	251	GLN	0	-0.059	-0.030	46.450	-0.124	-0.124	0.000	0.000	0.000	0.000
216	A	252	VAL	0	0.020	0.008	45.986	0.142	0.142	0.000	0.000	0.000	0.000
217	A	253	PHE	0	-0.017	-0.013	44.206	-0.111	-0.111	0.000	0.000	0.000	0.000
218	A	254	TYR	0	0.025	0.008	45.178	0.043	0.043	0.000	0.000	0.000	0.000
219	A	255	THR	0	-0.029	-0.029	39.884	0.091	0.091	0.000	0.000	0.000	0.000
220	A	256	LEU	0	0.055	0.039	42.690	0.006	0.006	0.000	0.000	0.000	0.000
221	A	257	SER	0	-0.003	0.003	37.725	0.265	0.265	0.000	0.000	0.000	0.000
222	A	258	LEU	0	0.005	-0.006	37.221	-0.096	-0.096	0.000	0.000	0.000	0.000
223	A	259	LYS	1	0.794	0.894	37.465	-6.607	-6.607	0.000	0.000	0.000	0.000
224	A	260	LEU	0	-0.012	-0.007	34.390	0.160	0.160	0.000	0.000	0.000	0.000
225	A	261	LYS	1	0.792	0.916	32.018	-8.776	-8.776	0.000	0.000	0.000	0.000
226	A	262	PHE	0	-0.042	-0.033	31.172	0.372	0.372	0.000	0.000	0.000	0.000
227	A	263	PRO	0	0.064	0.053	32.034	-0.195	-0.195	0.000	0.000	0.000	0.000
228	A	264	HIS	0	-0.005	-0.022	29.857	-0.287	-0.287	0.000	0.000	0.000	0.000
229	A	265	VAL	0	-0.015	0.006	33.242	0.004	0.004	0.000	0.000	0.000	0.000
230	A	266	ARG	1	0.907	0.951	35.709	-8.266	-8.266	0.000	0.000	0.000	0.000
231	A	267	THR	0	0.039	0.001	38.119	0.088	0.088	0.000	0.000	0.000	0.000
232	A	268	GLY	0	-0.023	-0.009	40.491	0.009	0.009	0.000	0.000	0.000	0.000
233	A	269	GLU	-1	-0.786	-0.871	32.843	9.059	9.059	0.000	0.000	0.000	0.000
234	A	270	VAL	0	-0.066	-0.026	34.174	-0.136	-0.136	0.000	0.000	0.000	0.000
235	A	271	VAL	0	-0.020	-0.015	32.765	0.266	0.266	0.000	0.000	0.000	0.000
236	A	272	ARG	1	0.782	0.855	28.560	-10.215	-10.215	0.000	0.000	0.000	0.000
237	A	273	ILE	0	-0.025	-0.008	31.852	0.196	0.196	0.000	0.000	0.000	0.000
238	A	274	ARG	1	0.861	0.907	26.626	-10.605	-10.605	0.000	0.000	0.000	0.000
239	A	275	SER	0	-0.064	-0.064	31.729	0.024	0.024	0.000	0.000	0.000	0.000
240	A	276	ALA	0	0.041	0.043	34.458	-0.103	-0.103	0.000	0.000	0.000	0.000
241	A	277	THR	0	0.036	0.016	38.140	0.021	0.021	0.000	0.000	0.000	0.000
242	A	278	TYR	0	0.026	0.022	41.467	-0.085	-0.085	0.000	0.000	0.000	0.000
243	A	279	ASP	-1	-0.815	-0.893	44.871	6.330	6.330	0.000	0.000	0.000	0.000
244	A	280	GLU	-1	-0.954	-0.989	47.404	6.191	6.191	0.000	0.000	0.000	0.000
245	A	281	THR	0	-0.088	-0.033	50.399	-0.191	-0.191	0.000	0.000	0.000	0.000
246	A	282	SER	0	-0.011	-0.023	50.091	-0.063	-0.063	0.000	0.000	0.000	0.000
247	A	283	THR	0	-0.038	-0.019	52.596	0.015	0.015	0.000	0.000	0.000	0.000
248	A	284	GLN	0	-0.035	-0.023	55.532	0.003	0.003	0.000	0.000	0.000	0.000
249	A	285	LYS	1	0.777	0.888	49.974	-6.127	-6.127	0.000	0.000	0.000	0.000
250	A	286	LYS	1	0.928	0.985	48.367	-6.120	-6.120	0.000	0.000	0.000	0.000
251	A	287	VAL	0	0.055	0.018	45.850	0.091	0.091	0.000	0.000	0.000	0.000
252	A	288	LEU	0	-0.028	-0.007	40.463	0.026	0.026	0.000	0.000	0.000	0.000
253	A	289	ILE	0	0.025	0.014	41.552	0.028	0.028	0.000	0.000	0.000	0.000
254	A	290	LEU	0	-0.019	-0.009	36.640	0.210	0.210	0.000	0.000	0.000	0.000
255	A	291	SER	0	0.050	0.026	35.910	-0.224	-0.224	0.000	0.000	0.000	0.000
256	A	292	HIS	0	0.011	-0.012	34.010	0.092	0.092	0.000	0.000	0.000	0.000
257	A	293	TYR	0	0.028	0.011	30.763	0.205	0.205	0.000	0.000	0.000	0.000
258	A	294	SER	0	0.001	-0.011	30.621	0.351	0.351	0.000	0.000	0.000	0.000
259	A	295	ASN	0	-0.040	-0.058	27.031	-0.224	-0.224	0.000	0.000	0.000	0.000
260	A	296	ILE	0	0.025	0.042	31.081	-0.091	-0.091	0.000	0.000	0.000	0.000
261	A	297	ILE	0	-0.024	-0.003	26.306	0.142	0.142	0.000	0.000	0.000	0.000
262	A	298	THR	0	0.016	0.003	28.758	-0.149	-0.149	0.000	0.000	0.000	0.000
263	A	299	PHE	0	0.011	-0.015	27.356	0.457	0.457	0.000	0.000	0.000	0.000
264	A	300	ILE	0	0.017	0.033	22.674	-0.208	-0.208	0.000	0.000	0.000	0.000
265	A	301	GLN	0	-0.052	-0.045	26.643	-0.424	-0.424	0.000	0.000	0.000	0.000
266	A	302	SER	0	-0.037	-0.023	25.209	-0.295	-0.295	0.000	0.000	0.000	0.000
267	A	303	SER	0	-0.048	-0.018	28.236	-0.114	-0.114	0.000	0.000	0.000	0.000
268	A	304	LYS	1	0.948	0.975	29.160	-9.768	-9.768	0.000	0.000	0.000	0.000
269	A	305	LEU	0	0.009	0.001	31.273	-0.325	-0.325	0.000	0.000	0.000	0.000
270	A	306	ALA	0	0.028	0.012	31.907	-0.305	-0.305	0.000	0.000	0.000	0.000
271	A	307	LYS	1	0.973	0.989	33.365	-9.220	-9.220	0.000	0.000	0.000	0.000
272	A	308	GLU	-1	-0.892	-0.942	35.122	8.081	8.081	0.000	0.000	0.000	0.000
273	A	309	LEU	0	0.014	-0.012	35.891	-0.272	-0.272	0.000	0.000	0.000	0.000
274	A	310	ARG	1	0.865	0.933	31.971	-9.086	-9.086	0.000	0.000	0.000	0.000
275	A	311	ALA	0	-0.021	0.002	39.320	-0.203	-0.203	0.000	0.000	0.000	0.000
276	A	312	LYS	1	0.858	0.910	39.913	-7.896	-7.896	0.000	0.000	0.000	0.000
277	A	313	ILE	0	-0.017	0.024	40.391	-0.147	-0.147	0.000	0.000	0.000	0.000
278	A	314	GLN	0	0.040	0.025	43.946	0.130	0.130	0.000	0.000	0.000	0.000
279	A	315	ASP	-1	-0.759	-0.886	46.735	6.286	6.286	0.000	0.000	0.000	0.000
280	A	316	ASP	-1	-0.818	-0.882	48.781	6.043	6.043	0.000	0.000	0.000	0.000
281	A	317	HIS	0	0.018	0.028	51.599	-0.183	-0.183	0.000	0.000	0.000	0.000
282	A	318	SER	0	-0.056	-0.052	53.381	-0.127	-0.127	0.000	0.000	0.000	0.000
283	A	319	VAL	0	0.014	0.000	51.358	-0.107	-0.107	0.000	0.000	0.000	0.000
284	A	320	GLU	-1	-0.754	-0.867	51.728	5.878	5.878	0.000	0.000	0.000	0.000
285	A	321	VAL	0	0.007	-0.002	56.024	-0.116	-0.116	0.000	0.000	0.000	0.000
286	A	322	ALA	0	-0.047	-0.010	58.064	-0.116	-0.116	0.000	0.000	0.000	0.000
287	A	323	SER	0	-0.069	-0.041	57.205	-0.087	-0.087	0.000	0.000	0.000	0.000
288	A	324	LEU	0	0.033	0.009	59.332	-0.078	-0.078	0.000	0.000	0.000	0.000
289	A	325	LYS	1	0.912	0.965	61.696	-4.936	-4.936	0.000	0.000	0.000	0.000
290	A	326	LYS	1	0.943	0.979	59.868	-5.222	-5.222	0.000	0.000	0.000	0.000
291	A	327	ASN	0	0.032	0.019	63.774	0.045	0.045	0.000	0.000	0.000	0.000
292	A	328	VAL	0	0.041	0.020	60.627	0.013	0.013	0.000	0.000	0.000	0.000
293	A	329	SER	0	0.018	0.021	57.482	0.043	0.043	0.000	0.000	0.000	0.000
294	A	330	LEU	0	0.036	0.009	55.052	0.022	0.022	0.000	0.000	0.000	0.000
295	A	331	ASN	0	-0.025	-0.017	52.723	0.223	0.223	0.000	0.000	0.000	0.000
296	A	332	ALA	0	0.041	0.032	51.101	-0.103	-0.103	0.000	0.000	0.000	0.000
297	A	333	VAL	0	-0.009	-0.013	52.819	0.069	0.069	0.000	0.000	0.000	0.000
298	A	334	VAL	0	0.009	0.014	50.518	-0.083	-0.083	0.000	0.000	0.000	0.000
299	A	335	LEU	0	0.010	0.001	53.901	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	336	THR	0	-0.062	-0.048	55.110	-0.078	-0.078	0.000	0.000	0.000	0.000
301	A	337	GLU	-1	-0.873	-0.924	52.614	5.769	5.769	0.000	0.000	0.000	0.000
302	A	338	VAL	0	-0.028	-0.005	50.658	-0.108	-0.108	0.000	0.000	0.000	0.000
303	A	339	ASP	-1	-0.779	-0.891	52.208	5.758	5.758	0.000	0.000	0.000	0.000
304	A	340	LYS	1	0.868	0.907	49.746	-5.634	-5.634	0.000	0.000	0.000	0.000
305	A	341	LYS	1	0.793	0.897	48.621	-5.430	-5.430	0.000	0.000	0.000	0.000
306	A	342	HIS	0	-0.017	-0.018	48.657	0.155	0.155	0.000	0.000	0.000	0.000
307	A	343	ALA	0	-0.015	-0.004	46.279	0.052	0.052	0.000	0.000	0.000	0.000
308	A	344	ALA	0	-0.014	-0.011	42.362	0.103	0.103	0.000	0.000	0.000	0.000
309	A	345	LEU	0	-0.020	0.003	42.898	0.132	0.132	0.000	0.000	0.000	0.000
310	A	346	PRO	0	0.015	0.005	42.201	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	347	SER	0	-0.007	-0.003	44.159	-0.109	-0.109	0.000	0.000	0.000	0.000
312	A	348	THR	0	-0.035	-0.014	45.650	0.105	0.105	0.000	0.000	0.000	0.000
313	A	349	SER	0	0.040	0.040	47.749	-0.135	-0.135	0.000	0.000	0.000	0.000
314	A	350	LEU	0	0.020	-0.010	49.353	-0.067	-0.067	0.000	0.000	0.000	0.000
315	A	351	GLN	0	-0.017	-0.014	50.789	-0.061	-0.061	0.000	0.000	0.000	0.000
316	A	352	ASP	-1	-0.808	-0.919	47.614	6.250	6.250	0.000	0.000	0.000	0.000
317	A	353	LEU	0	-0.037	-0.017	50.815	-0.072	-0.072	0.000	0.000	0.000	0.000
318	A	354	PHE	0	-0.029	-0.025	53.381	-0.120	-0.120	0.000	0.000	0.000	0.000
319	A	355	HIS	0	-0.024	0.018	53.956	-0.102	-0.102	0.000	0.000	0.000	0.000
320	A	356	HIS	0	0.020	0.021	49.614	-0.057	-0.057	0.000	0.000	0.000	0.000
321	A	357	ALA	0	0.023	0.023	52.263	0.044	0.044	0.000	0.000	0.000	0.000
322	A	358	ASP	-1	-0.852	-0.912	53.587	5.263	5.263	0.000	0.000	0.000	0.000
323	A	359	SER	0	-0.085	-0.030	52.712	-0.055	-0.055	0.000	0.000	0.000	0.000
324	A	360	ASP	-1	-0.842	-0.939	46.993	6.446	6.446	0.000	0.000	0.000	0.000
325	A	361	LYS	1	0.915	0.962	43.601	-6.755	-6.755	0.000	0.000	0.000	0.000
326	A	362	GLU	-1	-0.917	-0.962	44.121	6.732	6.732	0.000	0.000	0.000	0.000
327	A	363	LEU	0	-0.079	-0.043	47.421	-0.041	-0.041	0.000	0.000	0.000	0.000
328	A	364	GLN	0	-0.063	-0.033	50.134	-0.052	-0.052	0.000	0.000	0.000	0.000
329	A	365	ALA	0	-0.034	-0.004	49.298	-0.087	-0.087	0.000	0.000	0.000	0.000
330	A	366	GLN	0	-0.033	-0.006	47.088	-0.107	-0.107	0.000	0.000	0.000	0.000
331	A	367	ASP	-1	-0.811	-0.891	51.409	5.532	5.532	0.000	0.000	0.000	0.000
332	A	368	THR	0	-0.073	-0.059	52.183	-0.118	-0.118	0.000	0.000	0.000	0.000
333	A	369	PHE	0	0.004	0.009	49.993	0.112	0.112	0.000	0.000	0.000	0.000
334	A	370	ARG	1	0.815	0.897	46.245	-6.478	-6.478	0.000	0.000	0.000	0.000
335	A	371	THR	0	-0.046	-0.024	49.621	0.054	0.054	0.000	0.000	0.000	0.000
336	A	372	GLN	0	0.010	-0.018	48.290	0.012	0.012	0.000	0.000	0.000	0.000
337	A	373	PHE	0	0.019	0.019	51.923	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	374	TYR	0	0.024	-0.016	54.862	-0.059	-0.059	0.000	0.000	0.000	0.000
339	A	375	VAL	0	-0.034	-0.021	57.730	-0.042	-0.042	0.000	0.000	0.000	0.000
340	A	376	THR	0	-0.017	-0.004	61.294	-0.044	-0.044	0.000	0.000	0.000	0.000
341	A	377	LYS	1	0.891	0.931	63.556	-4.459	-4.459	0.000	0.000	0.000	0.000
342	A	378	ILE	0	-0.008	0.006	66.041	0.045	0.045	0.000	0.000	0.000	0.000
343	A	379	GLU	-1	-0.870	-0.903	68.170	4.313	4.313	0.000	0.000	0.000	0.000
344	A	380	PRO	0	0.026	-0.011	70.307	0.038	0.038	0.000	0.000	0.000	0.000
345	A	381	SER	0	0.045	0.021	72.957	0.028	0.028	0.000	0.000	0.000	0.000
346	A	382	ASP	-1	-0.867	-0.900	74.259	3.968	3.968	0.000	0.000	0.000	0.000
347	A	383	VAL	0	0.108	0.036	72.679	0.001	0.001	0.000	0.000	0.000	0.000
348	A	384	LYS	1	0.834	0.890	74.810	-3.906	-3.906	0.000	0.000	0.000	0.000
349	A	385	GLU	-1	-0.838	-0.904	77.057	3.899	3.899	0.000	0.000	0.000	0.000
350	A	386	TRP	0	0.009	-0.004	68.544	0.037	0.037	0.000	0.000	0.000	0.000
351	A	387	VAL	0	-0.033	-0.002	72.918	0.048	0.048	0.000	0.000	0.000	0.000
352	A	388	LYS	1	0.851	0.936	74.975	-4.176	-4.176	0.000	0.000	0.000	0.000
353	A	389	GLY	0	0.041	0.027	76.754	0.029	0.029	0.000	0.000	0.000	0.000
354	A	390	TYR	0	0.004	-0.012	73.303	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	391	ASP	-1	-0.752	-0.859	77.682	3.831	3.831	0.000	0.000	0.000	0.000
356	A	392	ARG	1	0.849	0.893	71.759	-4.223	-4.223	0.000	0.000	0.000	0.000
357	A	393	LYS	1	0.884	0.922	77.029	-3.749	-3.749	0.000	0.000	0.000	0.000
358	A	394	THR	0	-0.045	-0.020	79.752	-0.036	-0.036	0.000	0.000	0.000	0.000
359	A	395	LYS	1	0.874	0.945	73.538	-4.197	-4.197	0.000	0.000	0.000	0.000
360	A	396	LYS	1	0.953	0.984	76.112	-3.978	-3.978	0.000	0.000	0.000	0.000
361	A	397	SER	0	0.012	0.000	75.474	-0.022	-0.022	0.000	0.000	0.000	0.000
362	A	398	SER	0	-0.058	-0.036	78.095	-0.052	-0.052	0.000	0.000	0.000	0.000
363	A	399	SER	0	0.032	0.003	80.144	0.014	0.014	0.000	0.000	0.000	0.000
364	A	400	LEU	0	0.011	0.003	78.940	-0.048	-0.048	0.000	0.000	0.000	0.000
365	A	401	LYS	1	0.973	0.999	82.815	-3.731	-3.731	0.000	0.000	0.000	0.000
366	A	402	GLY	0	-0.013	-0.004	84.773	-0.018	-0.018	0.000	0.000	0.000	0.000
367	A	403	ALA	0	-0.051	-0.041	85.448	-0.029	-0.029	0.000	0.000	0.000	0.000
368	A	404	SER	0	0.020	0.018	86.534	-0.020	-0.020	0.000	0.000	0.000	0.000
369	A	405	GLY	0	-0.035	-0.015	83.266	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	406	LYS	1	0.989	0.980	83.716	-3.600	-3.600	0.000	0.000	0.000	0.000
371	A	407	GLY	0	-0.041	-0.008	80.464	0.008	0.008	0.000	0.000	0.000	0.000
372	A	408	ASP	-1	-0.792	-0.878	76.129	4.080	4.080	0.000	0.000	0.000	0.000
373	A	409	ASN	0	0.007	-0.007	75.877	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	410	ILE	0	-0.054	-0.016	71.794	0.051	0.051	0.000	0.000	0.000	0.000
375	A	411	PHE	0	0.050	0.009	69.011	-0.052	-0.052	0.000	0.000	0.000	0.000
376	A	412	GLN	0	-0.001	-0.004	70.222	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	413	VAL	0	0.019	0.018	67.423	-0.045	-0.045	0.000	0.000	0.000	0.000
378	A	414	GLN	0	-0.051	-0.046	66.664	0.067	0.067	0.000	0.000	0.000	0.000
379	A	415	PHE	0	0.014	0.010	62.372	-0.048	-0.048	0.000	0.000	0.000	0.000
380	A	416	LEU	0	-0.003	0.004	63.743	0.027	0.027	0.000	0.000	0.000	0.000
381	A	417	VAL	0	-0.008	-0.006	57.966	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	418	LYS	1	0.861	0.940	57.169	-5.259	-5.259	0.000	0.000	0.000	0.000
383	A	419	ASP	-1	-0.717	-0.876	51.440	5.993	5.993	0.000	0.000	0.000	0.000
384	A	420	ALA	0	0.031	0.010	49.536	-0.070	-0.070	0.000	0.000	0.000	0.000
385	A	421	SER	0	0.002	-0.010	49.138	-0.045	-0.045	0.000	0.000	0.000	0.000
386	A	422	THR	0	-0.037	-0.023	50.694	-0.077	-0.077	0.000	0.000	0.000	0.000
387	A	423	GLN	0	-0.007	0.021	53.357	-0.084	-0.084	0.000	0.000	0.000	0.000
388	A	424	LEU	0	0.043	0.015	52.720	-0.102	-0.102	0.000	0.000	0.000	0.000
389	A	425	ASN	0	0.031	0.036	56.143	-0.147	-0.147	0.000	0.000	0.000	0.000
390	A	426	ASN	0	-0.003	-0.006	58.365	-0.022	-0.022	0.000	0.000	0.000	0.000
391	A	427	ASN	0	-0.049	-0.018	58.865	-0.148	-0.148	0.000	0.000	0.000	0.000
392	A	428	THR	0	0.018	0.002	60.889	0.056	0.056	0.000	0.000	0.000	0.000
393	A	429	TYR	0	-0.039	-0.034	57.552	-0.058	-0.058	0.000	0.000	0.000	0.000
394	A	430	ARG	1	0.933	0.968	61.070	-4.597	-4.597	0.000	0.000	0.000	0.000
395	A	431	VAL	0	0.019	0.028	58.585	0.043	0.043	0.000	0.000	0.000	0.000
396	A	432	LEU	0	-0.046	-0.026	61.677	-0.074	-0.074	0.000	0.000	0.000	0.000
397	A	433	LEU	0	0.029	0.020	62.985	0.080	0.080	0.000	0.000	0.000	0.000
398	A	434	TYR	0	-0.027	-0.014	65.139	-0.098	-0.098	0.000	0.000	0.000	0.000
399	A	435	THR	0	0.030	0.028	66.124	0.017	0.017	0.000	0.000	0.000	0.000
400	A	436	GLN	0	-0.051	-0.031	67.383	-0.039	-0.039	0.000	0.000	0.000	0.000
401	A	437	ASP	-1	-0.851	-0.912	66.426	4.508	4.508	0.000	0.000	0.000	0.000
402	A	438	GLY	0	-0.011	-0.002	66.033	0.050	0.050	0.000	0.000	0.000	0.000
403	A	439	LEU	0	-0.046	-0.010	60.795	0.056	0.056	0.000	0.000	0.000	0.000
404	A	440	GLY	0	0.096	0.043	61.936	-0.037	-0.037	0.000	0.000	0.000	0.000
405	A	441	ALA	0	-0.025	-0.025	62.769	-0.047	-0.047	0.000	0.000	0.000	0.000
406	A	442	ASN	0	-0.039	-0.027	60.143	-0.064	-0.064	0.000	0.000	0.000	0.000
407	A	443	PHE	0	0.060	0.041	59.571	0.030	0.030	0.000	0.000	0.000	0.000
408	A	444	PHE	0	0.062	0.013	62.787	0.055	0.055	0.000	0.000	0.000	0.000
409	A	445	ASN	0	-0.108	-0.056	61.885	-0.009	-0.009	0.000	0.000	0.000	0.000
410	A	446	VAL	0	0.029	0.026	65.597	-0.042	-0.042	0.000	0.000	0.000	0.000
411	A	447	LYS	1	0.939	0.965	69.350	-4.291	-4.291	0.000	0.000	0.000	0.000
412	A	448	ALA	0	0.011	0.008	70.950	-0.042	-0.042	0.000	0.000	0.000	0.000
413	A	449	ASP	-1	-0.806	-0.901	73.019	3.977	3.977	0.000	0.000	0.000	0.000
414	A	450	ASN	0	-0.010	-0.014	76.655	0.016	0.016	0.000	0.000	0.000	0.000
415	A	451	LEU	0	0.045	0.037	74.279	-0.029	-0.029	0.000	0.000	0.000	0.000
416	A	452	HIS	0	-0.026	-0.022	78.670	-0.042	-0.042	0.000	0.000	0.000	0.000
417	A	453	LYS	1	0.884	0.947	81.966	-3.723	-3.723	0.000	0.000	0.000	0.000
418	A	454	ASN	0	0.006	0.004	77.596	-0.020	-0.020	0.000	0.000	0.000	0.000
419	A	455	ALA	0	0.009	-0.007	78.970	0.035	0.035	0.000	0.000	0.000	0.000
420	A	456	ASP	-1	-0.862	-0.930	76.150	4.070	4.070	0.000	0.000	0.000	0.000
421	A	457	ALA	0	-0.025	-0.023	74.089	0.063	0.063	0.000	0.000	0.000	0.000
422	A	458	ARG	1	0.867	0.930	73.775	-3.871	-3.871	0.000	0.000	0.000	0.000
423	A	459	LYS	1	0.861	0.920	74.480	-4.018	-4.018	0.000	0.000	0.000	0.000
424	A	460	LYS	1	1.024	1.036	65.771	-4.641	-4.641	0.000	0.000	0.000	0.000
425	A	461	LEU	0	-0.025	-0.023	69.185	0.075	0.075	0.000	0.000	0.000	0.000
426	A	462	GLU	-1	-0.851	-0.928	70.114	4.134	4.134	0.000	0.000	0.000	0.000
427	A	463	ASP	-1	-0.864	-0.924	68.836	4.449	4.449	0.000	0.000	0.000	0.000
428	A	464	SER	0	-0.088	-0.063	65.716	0.093	0.093	0.000	0.000	0.000	0.000
429	A	465	ALA	0	-0.026	-0.011	65.748	0.071	0.071	0.000	0.000	0.000	0.000
430	A	466	GLU	-1	-0.947	-0.965	66.988	4.533	4.533	0.000	0.000	0.000	0.000
431	A	467	LEU	0	-0.016	0.002	62.184	0.058	0.058	0.000	0.000	0.000	0.000
432	A	468	LEU	0	-0.036	-0.033	61.061	0.089	0.089	0.000	0.000	0.000	0.000
433	A	469	THR	0	-0.043	-0.022	62.027	0.039	0.039	0.000	0.000	0.000	0.000
434	A	470	LYS	1	0.851	0.965	62.258	-4.965	-4.965	0.000	0.000	0.000	0.000
435	A	471	PHE	0	0.020	-0.008	56.688	0.058	0.058	0.000	0.000	0.000	0.000
436	A	472	ASN	0	-0.024	-0.025	54.681	0.073	0.073	0.000	0.000	0.000	0.000
437	A	473	SER	0	-0.009	0.020	56.260	0.103	0.103	0.000	0.000	0.000	0.000
438	A	474	TYR	0	-0.042	-0.037	53.721	-0.010	-0.010	0.000	0.000	0.000	0.000
439	A	475	VAL	0	-0.034	-0.026	55.602	-0.035	-0.035	0.000	0.000	0.000	0.000
440	A	476	ASP	-1	-0.746	-0.827	50.293	6.180	6.180	0.000	0.000	0.000	0.000
441	A	477	ALA	0	-0.004	-0.017	52.930	-0.061	-0.061	0.000	0.000	0.000	0.000
442	A	478	VAL	0	0.024	0.012	51.571	0.105	0.105	0.000	0.000	0.000	0.000
443	A	479	VAL	0	-0.035	-0.031	54.098	-0.130	-0.130	0.000	0.000	0.000	0.000
444	A	480	GLU	-1	-0.732	-0.834	55.258	5.226	5.226	0.000	0.000	0.000	0.000
445	A	481	ARG	1	0.882	0.932	55.473	-5.478	-5.478	0.000	0.000	0.000	0.000
446	A	482	ARG	1	0.779	0.864	58.782	-4.902	-4.902	0.000	0.000	0.000	0.000
447	A	483	ASN	0	-0.031	-0.026	62.362	-0.027	-0.027	0.000	0.000	0.000	0.000
448	A	484	GLY	0	0.052	0.026	61.335	-0.055	-0.055	0.000	0.000	0.000	0.000
449	A	485	PHE	0	-0.046	-0.002	62.037	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	486	TYR	0	0.015	0.000	55.592	0.037	0.037	0.000	0.000	0.000	0.000
451	A	487	LEU	0	-0.040	-0.024	60.019	-0.082	-0.082	0.000	0.000	0.000	0.000
452	A	488	ILE	0	0.023	0.019	58.601	0.093	0.093	0.000	0.000	0.000	0.000
453	A	489	LYS	1	0.814	0.878	55.668	-5.540	-5.540	0.000	0.000	0.000	0.000
454	A	490	ASP	-1	-0.813	-0.883	55.559	5.534	5.534	0.000	0.000	0.000	0.000
455	A	491	THR	0	0.014	0.001	55.672	0.129	0.129	0.000	0.000	0.000	0.000
456	A	492	LYS	1	0.843	0.928	56.956	-5.502	-5.502	0.000	0.000	0.000	0.000
457	A	493	LEU	0	0.030	0.013	58.027	0.094	0.094	0.000	0.000	0.000	0.000
458	A	494	ILE	0	-0.002	0.010	54.656	-0.050	-0.050	0.000	0.000	0.000	0.000
459	A	495	TYR	0	-0.066	-0.027	54.995	-0.123	-0.123	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:GLU)