FMO DATABASE

FMODB ID: 893NY

Calculation Name: 3U07-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U07

Chain ID: A

ChEMBL ID:

UniProt ID: Q87JZ2

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	397
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6889095.432423
FMO2-HF: Nuclear repulsion	6728110.708616
FMO2-HF: Total energy	-160984.723807
FMO2-MP2: Total energy	-161448.433602

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:25:THR)

Summations of interaction energy for fragment #1(A:25:THR)

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.
-29.807	-28.677	18.104	-10.396	-8.839	-0.051

Interaction energy analysis for fragmet #1(A:25:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.029

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	27	VAL	0	-0.018	-0.014	2.818	-6.698	-2.647	0.242	-1.998	-2.296	0.015
4	A	28	ASP	-1	-0.814	-0.900	1.833	-21.165	-24.433	17.850	-8.348	-6.234	-0.066
5	A	29	LEU	0	-0.038	-0.007	3.529	0.150	0.497	0.012	-0.050	-0.309	0.000
6	A	30	ALA	0	0.007	-0.006	6.066	0.189	0.189	0.000	0.000	0.000	0.000
7	A	31	GLU	-1	-0.808	-0.887	6.891	-0.402	-0.402	0.000	0.000	0.000	0.000
8	A	32	ASP	-1	-0.843	-0.897	7.844	-1.027	-1.027	0.000	0.000	0.000	0.000
9	A	33	ALA	0	-0.026	-0.013	9.632	0.096	0.096	0.000	0.000	0.000	0.000
10	A	34	TYR	0	-0.030	-0.034	11.480	0.032	0.032	0.000	0.000	0.000	0.000
11	A	35	ILE	0	0.013	0.006	11.323	0.008	0.008	0.000	0.000	0.000	0.000
12	A	36	TYR	0	-0.103	-0.072	13.909	0.005	0.005	0.000	0.000	0.000	0.000
13	A	37	GLY	0	0.017	0.004	15.670	0.024	0.024	0.000	0.000	0.000	0.000
14	A	38	TYR	0	0.009	0.006	17.050	0.020	0.020	0.000	0.000	0.000	0.000
15	A	39	SER	0	0.022	0.006	18.855	0.019	0.019	0.000	0.000	0.000	0.000
16	A	40	ILE	0	0.030	0.025	20.251	0.016	0.016	0.000	0.000	0.000	0.000
17	A	41	ASP	-1	-0.754	-0.856	20.641	0.152	0.152	0.000	0.000	0.000	0.000
18	A	42	GLU	-1	-0.863	-0.925	22.179	0.074	0.074	0.000	0.000	0.000	0.000
19	A	43	ALA	0	0.049	0.039	24.567	0.003	0.003	0.000	0.000	0.000	0.000
20	A	44	TYR	0	-0.041	-0.052	25.899	0.003	0.003	0.000	0.000	0.000	0.000
21	A	45	LYS	1	0.821	0.893	21.693	-0.105	-0.105	0.000	0.000	0.000	0.000
22	A	46	PHE	0	-0.009	0.007	28.104	0.001	0.001	0.000	0.000	0.000	0.000
23	A	47	PHE	0	0.024	0.015	30.462	0.000	0.000	0.000	0.000	0.000	0.000
24	A	48	TYR	0	-0.028	-0.029	30.830	0.005	0.005	0.000	0.000	0.000	0.000
25	A	49	HIS	0	-0.082	-0.077	30.183	0.008	0.008	0.000	0.000	0.000	0.000
26	A	50	THR	0	-0.066	-0.030	33.879	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	51	ALA	0	0.028	0.011	36.114	0.002	0.002	0.000	0.000	0.000	0.000
28	A	52	VAL	0	-0.006	0.014	34.020	0.002	0.002	0.000	0.000	0.000	0.000
29	A	53	GLU	-1	-0.897	-0.932	35.160	0.075	0.075	0.000	0.000	0.000	0.000
30	A	54	ASN	0	-0.089	-0.043	38.182	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	55	ASN	0	-0.094	-0.048	40.356	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	56	TYR	0	-0.027	-0.016	39.758	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	57	PRO	0	-0.003	0.023	41.431	0.002	0.002	0.000	0.000	0.000	0.000
34	A	58	LEU	0	-0.016	-0.026	38.156	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	59	ASN	0	-0.058	-0.048	41.454	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	60	GLU	-1	-0.868	-0.932	43.339	0.008	0.008	0.000	0.000	0.000	0.000
37	A	61	PHE	0	-0.042	-0.022	43.870	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	62	GLN	0	-0.025	-0.017	39.344	0.002	0.002	0.000	0.000	0.000	0.000
39	A	76	PRO	0	-0.019	-0.025	37.052	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	77	THR	0	-0.018	0.013	38.026	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	78	ILE	0	0.055	0.029	39.585	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	79	ASN	0	-0.006	0.003	41.407	0.000	0.000	0.000	0.000	0.000	0.000
43	A	80	ASN	0	0.015	-0.003	43.698	0.006	0.006	0.000	0.000	0.000	0.000
44	A	81	ASP	-1	-0.827	-0.886	44.673	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	82	THR	0	-0.027	-0.024	44.865	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	83	LEU	0	0.010	0.024	46.818	0.002	0.002	0.000	0.000	0.000	0.000
47	A	84	HIS	0	-0.032	-0.044	43.327	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	85	LEU	0	0.054	0.055	44.396	0.003	0.003	0.000	0.000	0.000	0.000
49	A	86	MET	0	-0.013	-0.017	39.260	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	87	GLY	0	0.043	0.029	40.245	0.004	0.004	0.000	0.000	0.000	0.000
51	A	88	TRP	0	-0.010	0.007	32.428	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	89	LEU	0	0.036	0.025	37.932	0.003	0.003	0.000	0.000	0.000	0.000
53	A	90	ASP	-1	-0.788	-0.890	37.276	0.010	0.010	0.000	0.000	0.000	0.000
54	A	91	VAL	0	-0.013	-0.007	36.674	0.001	0.001	0.000	0.000	0.000	0.000
55	A	92	ALA	0	-0.017	0.003	36.461	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	93	ALA	0	-0.069	-0.029	37.893	0.000	0.000	0.000	0.000	0.000	0.000
57	A	94	GLU	-1	-0.792	-0.867	41.449	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	95	PRO	0	0.009	0.011	41.680	0.000	0.000	0.000	0.000	0.000	0.000
59	A	96	VAL	0	-0.007	0.003	41.211	0.004	0.004	0.000	0.000	0.000	0.000
60	A	97	ILE	0	-0.039	-0.024	43.542	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	98	VAL	0	0.008	0.011	42.905	0.003	0.003	0.000	0.000	0.000	0.000
62	A	99	SER	0	-0.077	-0.057	46.146	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	100	VAL	0	0.004	0.006	46.789	0.002	0.002	0.000	0.000	0.000	0.000
64	A	101	PRO	0	0.002	0.025	50.066	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	102	ASP	-1	-0.802	-0.884	52.746	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	103	MET	0	-0.042	-0.014	50.520	0.003	0.003	0.000	0.000	0.000	0.000
67	A	104	ASP	-1	-0.806	-0.881	54.506	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	105	GLU	-1	-0.928	-0.994	55.454	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	106	GLY	0	-0.013	-0.001	54.401	0.001	0.001	0.000	0.000	0.000	0.000
70	A	107	ARG	1	0.697	0.805	51.775	0.029	0.029	0.000	0.000	0.000	0.000
71	A	108	TYR	0	0.040	0.004	42.412	0.000	0.000	0.000	0.000	0.000	0.000
72	A	109	TRP	0	0.013	-0.015	45.837	0.004	0.004	0.000	0.000	0.000	0.000
73	A	110	ILE	0	-0.018	-0.017	39.787	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	111	LEU	0	0.003	0.013	41.745	0.005	0.005	0.000	0.000	0.000	0.000
75	A	112	HIS	0	-0.055	-0.051	33.918	0.001	0.001	0.000	0.000	0.000	0.000
76	A	113	THR	0	0.017	-0.012	36.206	0.007	0.007	0.000	0.000	0.000	0.000
77	A	114	MET	0	-0.021	0.017	31.025	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	115	ASP	-1	-0.738	-0.858	28.149	-0.084	-0.084	0.000	0.000	0.000	0.000
79	A	116	MET	0	-0.033	-0.027	27.774	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	117	GLY	0	0.007	-0.008	24.466	0.008	0.008	0.000	0.000	0.000	0.000
81	A	118	HIS	0	-0.015	0.005	24.406	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	119	TYR	0	0.026	0.033	22.628	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	120	THR	0	-0.006	-0.010	28.341	0.018	0.018	0.000	0.000	0.000	0.000
84	A	121	ASN	0	-0.001	-0.010	31.931	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	122	ALA	0	0.043	0.019	33.798	0.001	0.001	0.000	0.000	0.000	0.000
86	A	123	ALA	0	0.009	-0.003	37.315	0.002	0.002	0.000	0.000	0.000	0.000
87	A	124	PHE	0	0.017	0.034	39.181	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	125	SER	0	0.045	0.013	42.674	0.003	0.003	0.000	0.000	0.000	0.000
89	A	126	SER	0	0.055	0.034	45.024	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	127	ARG	1	0.824	0.905	40.070	0.088	0.088	0.000	0.000	0.000	0.000
91	A	128	THR	0	-0.056	-0.030	42.582	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	129	ARG	1	0.768	0.881	45.925	0.053	0.053	0.000	0.000	0.000	0.000
93	A	130	GLY	0	-0.010	0.012	48.667	0.003	0.003	0.000	0.000	0.000	0.000
94	A	131	THR	0	-0.011	-0.015	50.782	0.000	0.000	0.000	0.000	0.000	0.000
95	A	132	LYS	1	0.822	0.911	51.363	0.041	0.041	0.000	0.000	0.000	0.000
96	A	133	GLY	0	0.059	0.040	49.787	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	134	GLY	0	0.023	-0.015	50.022	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	135	GLN	0	-0.006	0.020	49.245	0.003	0.003	0.000	0.000	0.000	0.000
99	A	136	PHE	0	0.062	0.019	43.769	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	137	MET	0	0.019	0.018	43.663	0.005	0.005	0.000	0.000	0.000	0.000
101	A	138	PHE	0	0.009	0.002	38.186	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	139	ALA	0	0.002	-0.009	39.186	0.007	0.007	0.000	0.000	0.000	0.000
103	A	140	ALA	0	0.085	0.057	35.540	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	141	GLN	0	-0.009	-0.035	31.780	0.003	0.003	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.886	-0.939	33.748	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	143	TRP	0	-0.036	-0.005	35.907	0.004	0.004	0.000	0.000	0.000	0.000
107	A	144	GLN	0	0.029	0.020	39.428	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	145	GLY	0	-0.001	-0.016	42.066	0.005	0.005	0.000	0.000	0.000	0.000
109	A	146	GLU	-1	-0.989	-0.986	45.170	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	147	VAL	0	0.015	-0.005	45.475	0.002	0.002	0.000	0.000	0.000	0.000
111	A	148	PRO	0	-0.001	0.004	48.228	0.000	0.000	0.000	0.000	0.000	0.000
112	A	149	ALA	0	0.031	0.006	51.036	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	150	SER	0	-0.062	-0.026	53.268	0.000	0.000	0.000	0.000	0.000	0.000
114	A	151	VAL	0	-0.036	-0.018	46.658	0.001	0.001	0.000	0.000	0.000	0.000
115	A	152	ASP	-1	-0.859	-0.904	48.401	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	153	GLU	-1	-0.870	-0.925	43.728	-0.064	-0.064	0.000	0.000	0.000	0.000
117	A	154	VAL	0	-0.043	-0.031	41.057	0.004	0.004	0.000	0.000	0.000	0.000
118	A	155	VAL	0	-0.020	0.000	36.878	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	156	ARG	1	0.814	0.908	35.620	0.061	0.061	0.000	0.000	0.000	0.000
120	A	157	VAL	0	-0.024	-0.016	33.512	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.789	-0.908	28.616	-0.098	-0.098	0.000	0.000	0.000	0.000
122	A	159	SER	0	-0.033	-0.015	29.026	0.001	0.001	0.000	0.000	0.000	0.000
123	A	160	ASN	0	-0.023	-0.034	30.777	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	161	LEU	0	0.005	0.027	32.260	0.002	0.002	0.000	0.000	0.000	0.000
125	A	162	VAL	0	0.002	0.004	32.618	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	163	LYS	1	0.904	0.982	33.406	0.030	0.030	0.000	0.000	0.000	0.000
127	A	164	LEU	0	0.003	0.004	35.357	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	165	MET	0	-0.043	-0.028	38.072	0.007	0.007	0.000	0.000	0.000	0.000
129	A	166	GLY	0	0.041	0.024	39.994	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	167	ARG	1	0.888	0.946	37.416	0.053	0.053	0.000	0.000	0.000	0.000
131	A	168	ILE	0	0.045	0.026	44.809	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	169	MET	0	-0.050	0.000	48.443	0.002	0.002	0.000	0.000	0.000	0.000
133	A	170	ALA	0	0.032	0.019	49.890	0.002	0.002	0.000	0.000	0.000	0.000
134	A	171	VAL	0	-0.063	-0.033	52.221	0.000	0.000	0.000	0.000	0.000	0.000
135	A	172	ASN	0	-0.027	-0.019	54.210	0.002	0.002	0.000	0.000	0.000	0.000
136	A	173	ASP	-1	-0.846	-0.933	56.833	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	174	GLU	-1	-0.837	-0.892	58.074	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	175	ASP	-1	-0.818	-0.895	55.715	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	176	ALA	0	0.027	0.006	54.636	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	177	LYS	1	0.833	0.897	55.830	0.013	0.013	0.000	0.000	0.000	0.000
141	A	178	VAL	0	-0.025	0.007	58.052	0.001	0.001	0.000	0.000	0.000	0.000
142	A	179	ALA	0	0.026	0.007	52.720	0.000	0.000	0.000	0.000	0.000	0.000
143	A	180	LEU	0	0.011	-0.012	53.351	0.000	0.000	0.000	0.000	0.000	0.000
144	A	181	ASN	0	-0.054	-0.025	54.990	0.002	0.002	0.000	0.000	0.000	0.000
145	A	182	TYR	0	0.009	0.011	53.732	0.000	0.000	0.000	0.000	0.000	0.000
146	A	183	MET	0	-0.060	-0.035	48.899	0.000	0.000	0.000	0.000	0.000	0.000
147	A	184	ASP	-1	-0.895	-0.942	51.536	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	185	GLN	0	-0.090	-0.054	54.189	0.000	0.000	0.000	0.000	0.000	0.000
149	A	186	TRP	0	-0.042	-0.011	44.839	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	187	ASN	0	-0.013	-0.014	49.553	0.004	0.004	0.000	0.000	0.000	0.000
151	A	188	ILE	0	-0.007	0.001	43.800	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	189	ARG	1	0.917	0.984	47.378	0.018	0.018	0.000	0.000	0.000	0.000
153	A	190	THR	0	0.018	0.009	45.409	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	191	LEU	0	0.018	0.010	46.366	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	192	SER	0	-0.083	-0.084	48.143	0.000	0.000	0.000	0.000	0.000	0.000
156	A	193	GLU	-1	-0.860	-0.929	50.153	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	194	TYR	0	-0.088	-0.057	50.331	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	195	LEU	0	-0.062	-0.045	51.260	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	196	GLY	0	-0.008	0.021	54.165	0.000	0.000	0.000	0.000	0.000	0.000
160	A	197	LYS	1	0.846	0.915	51.315	0.011	0.011	0.000	0.000	0.000	0.000
161	A	198	ASN	0	-0.002	-0.001	53.468	0.001	0.001	0.000	0.000	0.000	0.000
162	A	199	GLY	0	0.048	0.019	49.574	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	200	PRO	0	-0.044	-0.013	44.920	0.003	0.003	0.000	0.000	0.000	0.000
164	A	201	LYS	1	0.885	0.940	42.864	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	202	PRO	0	0.080	0.033	43.290	0.001	0.001	0.000	0.000	0.000	0.000
166	A	203	VAL	0	0.032	0.020	37.000	0.005	0.005	0.000	0.000	0.000	0.000
167	A	204	GLN	0	-0.061	-0.025	39.884	0.001	0.001	0.000	0.000	0.000	0.000
168	A	205	ARG	1	0.742	0.830	33.681	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	206	THR	0	-0.015	-0.007	33.165	0.000	0.000	0.000	0.000	0.000	0.000
170	A	207	TYR	0	0.043	0.006	31.998	0.003	0.003	0.000	0.000	0.000	0.000
171	A	208	PRO	0	0.023	0.029	27.620	0.006	0.006	0.000	0.000	0.000	0.000
172	A	209	ASP	-1	-0.755	-0.855	29.667	0.133	0.133	0.000	0.000	0.000	0.000
173	A	210	PRO	0	0.045	0.045	26.780	0.023	0.023	0.000	0.000	0.000	0.000
174	A	211	LYS	1	0.896	0.952	26.345	-0.125	-0.125	0.000	0.000	0.000	0.000
175	A	212	LYS	1	0.774	0.872	26.789	-0.149	-0.149	0.000	0.000	0.000	0.000
176	A	213	SER	0	0.008	0.012	24.696	0.015	0.015	0.000	0.000	0.000	0.000
177	A	214	THR	0	-0.071	-0.065	19.075	0.014	0.014	0.000	0.000	0.000	0.000
178	A	215	TRP	0	0.043	-0.010	13.220	-0.049	-0.049	0.000	0.000	0.000	0.000
179	A	216	LEU	0	-0.021	0.007	15.047	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	217	GLU	-1	-0.835	-0.902	19.079	0.229	0.229	0.000	0.000	0.000	0.000
181	A	218	ARG	1	0.761	0.859	21.643	-0.212	-0.212	0.000	0.000	0.000	0.000
182	A	219	VAL	0	0.033	0.015	19.034	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	220	ASN	0	0.004	0.001	19.266	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	221	PHE	0	-0.025	-0.013	22.622	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	222	VAL	0	-0.004	-0.013	25.074	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	223	LEU	0	-0.025	-0.019	20.385	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	224	CYS	0	-0.120	-0.039	23.503	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	225	ASP	-1	-0.782	-0.853	27.518	0.010	0.010	0.000	0.000	0.000	0.000
189	A	226	GLY	0	0.017	-0.004	30.361	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	227	SER	0	0.009	-0.006	29.273	0.001	0.001	0.000	0.000	0.000	0.000
191	A	228	MET	0	-0.023	0.006	23.918	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	229	GLY	0	0.028	0.007	23.157	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	230	ASN	0	-0.055	-0.034	23.112	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	231	ALA	0	-0.015	0.000	24.907	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	232	ASP	-1	-0.779	-0.849	20.476	-0.185	-0.185	0.000	0.000	0.000	0.000
196	A	233	LYS	1	0.875	0.922	19.769	0.184	0.184	0.000	0.000	0.000	0.000
197	A	234	GLN	0	0.003	-0.015	18.590	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	235	TRP	0	-0.016	-0.020	14.584	-0.145	-0.145	0.000	0.000	0.000	0.000
199	A	236	LEU	0	0.000	-0.008	15.006	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	237	ASP	-1	-0.860	-0.898	15.831	-0.234	-0.234	0.000	0.000	0.000	0.000
201	A	238	LYS	1	0.805	0.924	11.148	0.712	0.712	0.000	0.000	0.000	0.000
202	A	239	TYR	0	-0.046	-0.069	10.197	0.017	0.017	0.000	0.000	0.000	0.000
203	A	240	GLN	0	0.085	0.054	12.317	0.128	0.128	0.000	0.000	0.000	0.000
204	A	241	SER	0	-0.054	-0.024	8.543	0.090	0.090	0.000	0.000	0.000	0.000
205	A	242	ILE	0	-0.026	-0.017	7.713	0.299	0.299	0.000	0.000	0.000	0.000
206	A	243	GLY	0	0.000	0.000	11.712	0.087	0.087	0.000	0.000	0.000	0.000
207	A	244	VAL	0	-0.012	0.005	14.370	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	245	GLU	-1	-0.909	-0.977	16.774	0.087	0.087	0.000	0.000	0.000	0.000
209	A	246	PRO	0	0.014	0.000	19.745	0.027	0.027	0.000	0.000	0.000	0.000
210	A	248	LYS	1	0.816	0.934	18.013	-0.259	-0.259	0.000	0.000	0.000	0.000
211	A	249	THR	0	0.023	-0.008	22.751	0.002	0.002	0.000	0.000	0.000	0.000
212	A	250	ASP	-1	-0.930	-0.932	21.599	0.293	0.293	0.000	0.000	0.000	0.000
213	A	251	PHE	0	0.050	0.013	17.111	0.022	0.022	0.000	0.000	0.000	0.000
214	A	252	THR	0	-0.005	-0.001	14.118	0.031	0.031	0.000	0.000	0.000	0.000
215	A	253	PRO	0	0.038	-0.008	15.175	0.034	0.034	0.000	0.000	0.000	0.000
216	A	254	GLU	-1	-0.800	-0.882	7.916	2.604	2.604	0.000	0.000	0.000	0.000
217	A	255	GLN	0	0.018	0.009	10.920	0.143	0.143	0.000	0.000	0.000	0.000
218	A	256	LEU	0	0.038	0.023	12.735	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	257	LYS	1	0.757	0.866	8.054	-2.423	-2.423	0.000	0.000	0.000	0.000
220	A	258	LEU	0	-0.015	-0.017	6.053	0.132	0.132	0.000	0.000	0.000	0.000
221	A	259	ALA	0	0.076	0.052	9.779	-0.080	-0.080	0.000	0.000	0.000	0.000
222	A	260	LYS	1	0.967	0.999	13.104	-0.764	-0.764	0.000	0.000	0.000	0.000
223	A	261	VAL	0	-0.064	-0.044	7.999	-0.079	-0.079	0.000	0.000	0.000	0.000
224	A	262	GLY	0	0.032	0.010	9.677	-0.068	-0.068	0.000	0.000	0.000	0.000
225	A	263	GLU	-1	-0.896	-0.947	10.611	0.153	0.153	0.000	0.000	0.000	0.000
226	A	264	LYS	1	0.781	0.886	13.148	-0.489	-0.489	0.000	0.000	0.000	0.000
227	A	265	LYS	1	0.829	0.892	7.450	-0.079	-0.079	0.000	0.000	0.000	0.000
228	A	266	GLY	0	0.064	0.037	11.441	-0.157	-0.157	0.000	0.000	0.000	0.000
229	A	267	MET	0	0.006	0.019	12.574	-0.092	-0.092	0.000	0.000	0.000	0.000
230	A	268	GLU	-1	-0.923	-0.952	13.460	0.271	0.271	0.000	0.000	0.000	0.000
231	A	269	HIS	0	-0.024	-0.024	12.155	-0.042	-0.042	0.000	0.000	0.000	0.000
232	A	270	LEU	0	0.023	0.005	14.303	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	271	VAL	0	-0.046	-0.007	17.316	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	272	GLU	-1	-0.918	-0.959	15.743	-0.311	-0.311	0.000	0.000	0.000	0.000
235	A	273	LEU	0	-0.058	-0.009	16.530	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	274	ALA	0	0.070	0.045	19.016	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	275	PRO	0	-0.081	-0.044	22.136	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	276	LYS	1	0.754	0.869	18.189	0.296	0.296	0.000	0.000	0.000	0.000
239	A	277	MET	0	-0.002	0.010	20.689	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	278	THR	0	-0.008	-0.012	24.758	0.016	0.016	0.000	0.000	0.000	0.000
241	A	279	ASP	-1	-0.791	-0.867	27.168	-0.181	-0.181	0.000	0.000	0.000	0.000
242	A	280	ALA	0	0.062	0.022	27.500	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	281	ARG	1	0.800	0.876	28.866	0.184	0.184	0.000	0.000	0.000	0.000
244	A	282	THR	0	-0.088	-0.049	23.961	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	283	LEU	0	-0.011	-0.002	23.828	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	284	LEU	0	-0.021	0.000	25.675	0.011	0.011	0.000	0.000	0.000	0.000
247	A	285	GLY	0	0.033	-0.002	28.493	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	286	THR	0	-0.040	-0.019	29.445	0.007	0.007	0.000	0.000	0.000	0.000
249	A	287	ARG	1	0.878	0.911	24.552	0.118	0.118	0.000	0.000	0.000	0.000
250	A	288	ASP	-1	-0.880	-0.922	27.311	-0.163	-0.163	0.000	0.000	0.000	0.000
251	A	289	THR	0	-0.050	-0.024	28.443	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	290	LEU	0	-0.013	-0.007	24.171	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	291	GLY	0	0.012	0.020	22.973	-0.020	-0.020	0.000	0.000	0.000	0.000
254	A	292	ASP	-1	-0.900	-0.939	21.042	-0.350	-0.350	0.000	0.000	0.000	0.000
255	A	293	ALA	0	-0.046	-0.008	20.422	-0.047	-0.047	0.000	0.000	0.000	0.000
256	A	294	PRO	0	0.019	-0.008	16.468	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	295	ARG	1	0.903	0.942	14.640	0.392	0.392	0.000	0.000	0.000	0.000
258	A	296	ASP	-1	-0.783	-0.884	14.201	-0.494	-0.494	0.000	0.000	0.000	0.000
259	A	297	ILE	0	0.006	-0.004	16.202	0.055	0.055	0.000	0.000	0.000	0.000
260	A	298	PHE	0	-0.007	-0.001	19.531	0.040	0.040	0.000	0.000	0.000	0.000
261	A	299	ALA	0	0.012	0.011	18.159	0.040	0.040	0.000	0.000	0.000	0.000
262	A	300	GLU	-1	-0.798	-0.937	19.442	-0.139	-0.139	0.000	0.000	0.000	0.000
263	A	301	GLY	0	-0.004	0.008	21.996	0.022	0.022	0.000	0.000	0.000	0.000
264	A	302	THR	0	-0.081	-0.046	23.087	0.015	0.015	0.000	0.000	0.000	0.000
265	A	303	TYR	0	-0.053	-0.020	21.909	0.030	0.030	0.000	0.000	0.000	0.000
266	A	304	LEU	0	-0.043	-0.013	24.060	0.016	0.016	0.000	0.000	0.000	0.000
267	A	305	GLY	0	-0.079	-0.047	26.790	0.013	0.013	0.000	0.000	0.000	0.000
268	A	306	GLN	0	0.012	0.001	27.586	0.000	0.000	0.000	0.000	0.000	0.000
269	A	307	TRP	0	-0.066	-0.059	29.028	0.004	0.004	0.000	0.000	0.000	0.000
270	A	308	GLY	0	0.000	0.013	30.856	0.003	0.003	0.000	0.000	0.000	0.000
271	A	309	LEU	0	-0.035	-0.024	32.097	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	310	PRO	0	0.043	0.026	32.251	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	311	PRO	0	0.048	0.019	31.790	0.009	0.009	0.000	0.000	0.000	0.000
274	A	312	ILE	0	-0.028	-0.001	34.696	0.006	0.006	0.000	0.000	0.000	0.000
275	A	313	GLU	-1	-0.835	-0.899	37.051	-0.078	-0.078	0.000	0.000	0.000	0.000
276	A	314	ALA	0	-0.024	-0.034	37.404	0.008	0.008	0.000	0.000	0.000	0.000
277	A	315	SER	0	0.003	0.020	36.047	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	316	TYR	0	-0.034	-0.029	32.007	0.011	0.011	0.000	0.000	0.000	0.000
279	A	317	ARG	1	0.816	0.911	35.745	0.103	0.103	0.000	0.000	0.000	0.000
280	A	318	LYS	1	0.900	0.955	35.990	0.052	0.052	0.000	0.000	0.000	0.000
281	A	319	SER	0	0.021	0.016	38.005	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	320	ASP	-1	-0.737	-0.884	38.482	-0.033	-0.033	0.000	0.000	0.000	0.000
283	A	321	PHE	0	0.003	-0.009	37.478	0.005	0.005	0.000	0.000	0.000	0.000
284	A	322	ASP	-1	-0.713	-0.851	42.409	-0.047	-0.047	0.000	0.000	0.000	0.000
285	A	323	SER	0	-0.021	-0.024	43.938	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	324	ILE	0	-0.111	-0.049	45.124	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	325	GLY	0	0.008	0.021	42.081	0.000	0.000	0.000	0.000	0.000	0.000
288	A	326	GLN	0	-0.093	-0.050	42.610	0.005	0.005	0.000	0.000	0.000	0.000
289	A	327	LYS	1	0.728	0.880	41.224	0.031	0.031	0.000	0.000	0.000	0.000
290	A	328	LEU	0	-0.029	0.009	43.519	0.002	0.002	0.000	0.000	0.000	0.000
291	A	329	ASP	-1	-0.726	-0.874	45.911	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	330	GLY	0	0.031	0.006	48.652	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	331	SER	0	-0.059	-0.022	51.425	0.001	0.001	0.000	0.000	0.000	0.000
294	A	332	LYS	1	0.778	0.875	48.577	0.018	0.018	0.000	0.000	0.000	0.000
295	A	333	HIS	0	-0.006	-0.002	50.393	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	334	ASP	-1	-0.713	-0.773	53.989	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	335	TYR	0	-0.012	-0.038	49.034	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	336	VAL	0	-0.021	-0.008	52.182	0.001	0.001	0.000	0.000	0.000	0.000
299	A	337	MET	0	-0.003	0.013	46.318	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	338	ARG	1	0.816	0.897	50.687	0.050	0.050	0.000	0.000	0.000	0.000
301	A	339	PHE	0	-0.002	-0.002	48.196	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	340	LYS	1	0.891	0.963	49.699	0.063	0.063	0.000	0.000	0.000	0.000
303	A	341	ALA	0	0.000	-0.005	48.967	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	342	PRO	0	0.006	0.009	44.307	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	343	ASN	0	-0.030	-0.017	43.855	0.007	0.007	0.000	0.000	0.000	0.000
306	A	344	VAL	0	-0.044	-0.029	43.213	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	345	SER	0	-0.050	-0.052	45.025	0.001	0.001	0.000	0.000	0.000	0.000
308	A	346	GLU	-1	-0.857	-0.901	45.348	-0.061	-0.061	0.000	0.000	0.000	0.000
309	A	347	PHE	0	-0.056	-0.033	46.368	0.004	0.004	0.000	0.000	0.000	0.000
310	A	348	TRP	0	0.017	0.004	45.643	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	349	SER	0	-0.070	-0.067	45.508	0.003	0.003	0.000	0.000	0.000	0.000
312	A	350	VAL	0	0.022	0.015	45.100	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	351	THR	0	-0.046	-0.034	44.629	0.004	0.004	0.000	0.000	0.000	0.000
314	A	352	ILE	0	-0.012	0.003	44.974	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	353	TYR	0	0.004	-0.019	42.768	0.001	0.001	0.000	0.000	0.000	0.000
316	A	354	GLY	0	0.020	0.020	44.702	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	355	ASN	0	-0.033	-0.065	39.828	0.000	0.000	0.000	0.000	0.000	0.000
318	A	356	ASP	-1	-0.828	-0.880	40.922	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	357	ASN	0	0.029	0.000	41.991	0.001	0.001	0.000	0.000	0.000	0.000
320	A	358	ARG	1	0.980	1.003	33.601	0.014	0.014	0.000	0.000	0.000	0.000
321	A	359	LEU	0	0.019	0.017	41.391	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	360	MET	0	-0.016	-0.002	44.408	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	361	ALA	0	-0.027	-0.006	47.328	0.003	0.003	0.000	0.000	0.000	0.000
324	A	362	LYS	1	0.962	0.965	50.041	0.005	0.005	0.000	0.000	0.000	0.000
325	A	363	ASN	0	-0.019	-0.022	53.422	0.000	0.000	0.000	0.000	0.000	0.000
326	A	364	ASP	-1	-0.914	-0.963	56.341	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	365	LEU	0	-0.075	-0.038	58.384	0.000	0.000	0.000	0.000	0.000	0.000
328	A	366	ASN	0	-0.011	0.010	54.993	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	367	ARG	1	0.840	0.935	54.382	0.024	0.024	0.000	0.000	0.000	0.000
330	A	368	HIS	1	0.890	0.934	49.477	0.019	0.019	0.000	0.000	0.000	0.000
331	A	369	SER	0	0.073	0.041	48.554	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	370	ARG	1	0.838	0.912	49.941	0.035	0.035	0.000	0.000	0.000	0.000
333	A	371	GLY	0	0.087	0.033	49.798	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	372	ASP	-1	-0.836	-0.903	50.128	-0.049	-0.049	0.000	0.000	0.000	0.000
335	A	373	ARG	1	0.912	0.951	51.939	0.044	0.044	0.000	0.000	0.000	0.000
336	A	374	THR	0	-0.065	-0.033	53.720	0.002	0.002	0.000	0.000	0.000	0.000
337	A	375	MET	0	-0.023	0.024	52.033	0.002	0.002	0.000	0.000	0.000	0.000
338	A	376	LYS	1	0.899	0.931	56.659	0.040	0.040	0.000	0.000	0.000	0.000
339	A	377	ALA	0	-0.008	0.015	55.700	0.001	0.001	0.000	0.000	0.000	0.000
340	A	378	ASP	-1	-0.712	-0.845	57.312	-0.046	-0.046	0.000	0.000	0.000	0.000
341	A	379	LYS	1	0.881	0.926	59.578	0.043	0.043	0.000	0.000	0.000	0.000
342	A	380	ASP	-1	-0.870	-0.902	58.467	-0.048	-0.048	0.000	0.000	0.000	0.000
343	A	381	GLY	0	0.006	-0.024	56.403	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	382	TYR	0	-0.062	-0.042	52.131	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	383	TYR	0	0.032	0.027	52.154	0.003	0.003	0.000	0.000	0.000	0.000
346	A	384	THR	0	-0.033	-0.045	53.423	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	385	ILE	0	0.032	0.022	49.800	0.002	0.002	0.000	0.000	0.000	0.000
348	A	386	TYR	0	-0.074	-0.059	53.471	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	387	MET	0	-0.035	-0.020	49.879	0.001	0.001	0.000	0.000	0.000	0.000
350	A	388	SER	0	0.009	-0.041	54.028	0.001	0.001	0.000	0.000	0.000	0.000
351	A	389	ALA	0	0.085	0.063	55.075	0.000	0.000	0.000	0.000	0.000	0.000
352	A	390	ASN	0	-0.010	-0.002	56.493	0.003	0.003	0.000	0.000	0.000	0.000
353	A	391	GLU	-1	-0.799	-0.904	58.584	-0.018	-0.018	0.000	0.000	0.000	0.000
354	A	392	LYS	1	0.880	0.924	60.818	0.015	0.015	0.000	0.000	0.000	0.000
355	A	393	GLY	0	0.006	0.004	64.605	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	394	ARG	1	0.923	0.971	60.264	0.025	0.025	0.000	0.000	0.000	0.000
357	A	395	ALA	0	-0.001	0.009	62.133	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	396	ASP	-1	-0.909	-0.953	63.267	-0.021	-0.021	0.000	0.000	0.000	0.000
359	A	397	ASP	-1	-0.836	-0.923	60.636	-0.031	-0.031	0.000	0.000	0.000	0.000
360	A	398	PRO	0	-0.019	-0.003	59.170	0.000	0.000	0.000	0.000	0.000	0.000
361	A	399	ASN	0	0.038	0.010	56.592	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	400	PHE	0	-0.019	0.009	56.148	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	401	LEU	0	-0.014	-0.011	49.561	0.001	0.001	0.000	0.000	0.000	0.000
364	A	402	PRO	0	-0.009	-0.006	53.891	0.000	0.000	0.000	0.000	0.000	0.000
365	A	403	VAL	0	-0.019	0.005	49.683	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	404	PRO	0	-0.016	-0.007	48.910	0.002	0.002	0.000	0.000	0.000	0.000
367	A	405	GLU	-1	-0.868	-0.930	51.651	-0.015	-0.015	0.000	0.000	0.000	0.000
368	A	406	LYS	1	0.794	0.867	47.138	0.011	0.011	0.000	0.000	0.000	0.000
369	A	407	PRO	0	0.007	-0.006	44.493	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	408	PHE	0	-0.040	-0.009	44.863	0.002	0.002	0.000	0.000	0.000	0.000
371	A	409	TYR	0	-0.014	-0.027	39.450	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	410	ALA	0	0.005	-0.002	42.599	0.003	0.003	0.000	0.000	0.000	0.000
373	A	411	ILE	0	-0.008	-0.011	38.394	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	412	MET	0	-0.023	-0.003	41.045	0.002	0.002	0.000	0.000	0.000	0.000
375	A	413	ARG	1	0.876	0.937	40.326	0.041	0.041	0.000	0.000	0.000	0.000
376	A	414	PHE	0	-0.012	-0.023	39.815	0.002	0.002	0.000	0.000	0.000	0.000
377	A	415	TYR	0	-0.011	-0.006	40.693	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	416	GLY	0	0.112	0.043	41.472	0.002	0.002	0.000	0.000	0.000	0.000
379	A	417	ALA	0	-0.065	-0.016	39.196	0.001	0.001	0.000	0.000	0.000	0.000
380	A	418	ASP	-1	-0.768	-0.873	40.177	-0.109	-0.109	0.000	0.000	0.000	0.000
381	A	419	ASP	-1	-0.812	-0.928	35.643	-0.148	-0.148	0.000	0.000	0.000	0.000
382	A	420	ALA	0	0.027	0.036	36.073	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	421	ILE	0	-0.049	-0.029	36.755	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	422	GLN	0	-0.040	-0.028	34.335	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	423	SER	0	-0.014	-0.013	31.855	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	424	GLY	0	0.013	0.017	31.428	-0.009	-0.009	0.000	0.000	0.000	0.000
387	A	425	GLU	-1	-0.979	-0.980	33.403	-0.138	-0.138	0.000	0.000	0.000	0.000
388	A	426	TYR	0	-0.017	-0.004	35.507	0.009	0.009	0.000	0.000	0.000	0.000
389	A	427	GLN	0	-0.021	-0.013	35.234	0.004	0.004	0.000	0.000	0.000	0.000
390	A	428	MET	0	-0.029	-0.014	39.392	0.004	0.004	0.000	0.000	0.000	0.000
391	A	429	PRO	0	0.000	-0.004	41.375	0.000	0.000	0.000	0.000	0.000	0.000
392	A	430	GLU	-1	-0.792	-0.886	44.084	-0.064	-0.064	0.000	0.000	0.000	0.000
393	A	431	ILE	0	-0.015	-0.014	44.506	0.002	0.002	0.000	0.000	0.000	0.000
394	A	432	LYS	1	0.815	0.895	47.514	0.060	0.060	0.000	0.000	0.000	0.000
395	A	433	VAL	0	0.056	0.039	50.124	0.002	0.002	0.000	0.000	0.000	0.000
396	A	434	VAL	0	-0.028	-0.003	52.312	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	435	LYS	1	0.924	0.957	55.959	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:THR)