FMO DATABASE

FMODB ID: M9M4Z

Calculation Name: 1T11-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T11

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KQS5

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	379
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5345603.252912
FMO2-HF: Nuclear repulsion	5198759.486842
FMO2-HF: Total energy	-146843.76607
FMO2-MP2: Total energy	-147273.158731

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-14.586	-8.548	2.832	-2.804	-6.065	0.002

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.016

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	2	GLN	0	-0.028	-0.010	2.937	-3.934	-1.262	0.354	-1.119	-1.907	-0.006
4	A	3	VAL	0	0.024	0.006	5.888	0.485	0.485	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.036	-0.020	9.371	0.061	0.061	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.044	0.015	12.314	0.044	0.044	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.834	-0.880	16.095	-0.847	-0.847	0.000	0.000	0.000	0.000
8	A	7	THR	0	-0.009	-0.012	19.062	0.064	0.064	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.040	-0.020	22.360	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.900	-0.958	25.331	-0.314	-0.314	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.028	0.015	29.163	0.008	0.008	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.021	0.025	28.506	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.040	-0.024	26.162	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.837	0.911	21.419	0.346	0.346	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.856	0.901	18.097	0.771	0.771	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.011	0.019	14.198	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.006	-0.018	11.482	0.076	0.076	0.000	0.000	0.000	0.000
18	A	17	ILE	0	0.000	0.007	9.670	-0.128	-0.128	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.010	-0.006	4.534	-0.032	0.081	-0.001	-0.009	-0.103	0.000
20	A	19	VAL	0	0.001	-0.012	6.118	-0.571	-0.571	0.000	0.000	0.000	0.000
21	A	20	PRO	0	0.016	0.018	2.644	-3.425	-1.185	2.465	-1.263	-3.442	0.011
22	A	21	ALA	0	0.068	0.026	3.939	1.688	1.896	0.005	-0.014	-0.199	0.000
23	A	22	ALA	0	-0.005	0.006	5.615	0.104	0.104	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.013	-0.014	5.665	0.189	0.189	0.000	0.000	0.000	0.000
25	A	24	ILE	0	-0.006	0.015	8.744	-0.229	-0.229	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.765	-0.886	9.394	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.896	-0.946	10.733	1.573	1.573	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.022	-0.002	12.925	-0.089	-0.089	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.033	0.010	14.598	-0.075	-0.075	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.020	-0.012	15.626	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.063	-0.034	16.981	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.755	-0.862	18.873	0.229	0.229	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.048	-0.026	19.256	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.883	0.929	17.265	-0.692	-0.692	0.000	0.000	0.000	0.000
35	A	34	ASN	0	-0.046	-0.024	22.971	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.019	0.005	24.233	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.061	-0.042	26.104	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.867	0.932	27.403	-0.331	-0.331	0.000	0.000	0.000	0.000
39	A	38	ASN	0	0.000	0.031	28.438	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.922	0.956	30.187	-0.135	-0.135	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.815	0.894	32.101	-0.092	-0.092	0.000	0.000	0.000	0.000
42	A	41	PHE	0	0.034	0.000	33.320	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.781	-0.879	35.209	0.090	0.090	0.000	0.000	0.000	0.000
44	A	43	GLY	0	-0.002	0.006	37.193	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	44	PHE	0	-0.045	-0.029	33.505	0.008	0.008	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.934	0.963	33.804	-0.168	-0.168	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.980	0.986	36.060	-0.133	-0.133	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.064	0.029	33.253	0.007	0.007	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.984	0.996	29.468	-0.280	-0.280	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.049	0.041	28.467	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	50	PRO	0	-0.018	-0.014	28.902	0.020	0.020	0.000	0.000	0.000	0.000
52	A	51	MET	0	0.064	0.027	23.510	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	52	LYS	1	1.034	1.007	24.432	-0.117	-0.117	0.000	0.000	0.000	0.000
54	A	53	MET	0	-0.054	-0.013	25.610	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.048	0.024	23.856	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.065	0.038	21.658	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.923	0.956	23.179	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	57	MET	0	-0.114	-0.052	25.617	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	58	TYR	0	0.063	0.032	24.654	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	59	GLY	0	0.028	0.031	20.713	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.831	0.885	18.973	0.106	0.106	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.007	0.011	20.933	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.041	0.011	18.866	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.817	0.895	11.339	0.310	0.310	0.000	0.000	0.000	0.000
65	A	64	GLN	0	0.001	-0.005	17.076	-0.060	-0.060	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.940	-0.953	19.518	0.022	0.022	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.005	-0.006	14.519	0.004	0.004	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.017	-0.017	13.312	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.018	0.018	16.183	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.828	-0.904	16.900	0.121	0.121	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.037	-0.026	12.007	0.007	0.007	0.000	0.000	0.000	0.000
72	A	71	MET	0	-0.058	-0.030	14.227	-0.064	-0.064	0.000	0.000	0.000	0.000
73	A	72	GLN	0	0.030	0.013	15.885	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.870	0.916	12.453	-0.400	-0.400	0.000	0.000	0.000	0.000
75	A	74	HIS	1	0.819	0.881	9.676	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	75	PHE	0	0.027	0.022	13.732	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	76	ILE	0	0.026	0.024	16.481	0.002	0.002	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.825	-0.896	11.640	0.386	0.386	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.016	-0.009	13.138	0.006	0.006	0.000	0.000	0.000	0.000
80	A	79	ILE	0	-0.024	-0.011	14.313	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	80	VAL	0	0.002	0.005	17.035	0.006	0.006	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.756	0.870	10.677	0.703	0.703	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.842	-0.918	13.580	-0.657	-0.657	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.835	0.917	17.064	0.041	0.041	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.011	0.008	18.233	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	85	ASN	0	0.012	-0.014	21.572	0.019	0.019	0.000	0.000	0.000	0.000
87	A	86	PRO	0	-0.014	-0.012	22.628	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.032	0.016	25.413	0.028	0.028	0.000	0.000	0.000	0.000
89	A	88	GLY	0	-0.009	-0.011	27.493	0.017	0.017	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.005	0.011	26.123	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.062	-0.013	21.332	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	91	THR	0	0.004	0.001	23.424	0.027	0.027	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.026	-0.021	17.795	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.009	0.005	18.513	0.054	0.054	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.023	-0.010	15.809	-0.120	-0.120	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.015	-0.007	13.413	0.057	0.057	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.766	-0.870	10.400	-1.041	-1.041	0.000	0.000	0.000	0.000
98	A	97	ILE	0	0.043	0.012	12.227	-0.066	-0.066	0.000	0.000	0.000	0.000
99	A	98	GLY	0	-0.060	-0.022	13.268	0.179	0.179	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.857	-0.924	11.913	-0.191	-0.191	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.038	-0.027	9.994	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.771	0.888	8.295	0.994	0.994	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.826	-0.911	3.632	-8.081	-7.276	0.009	-0.399	-0.414	-0.003
104	A	103	LEU	0	-0.047	-0.013	6.369	0.395	0.395	0.000	0.000	0.000	0.000
105	A	104	VAL	0	0.004	0.000	8.169	-0.446	-0.446	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.008	-0.011	10.365	0.403	0.403	0.000	0.000	0.000	0.000
107	A	106	THR	0	0.008	0.009	13.181	-0.119	-0.119	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.012	0.000	15.981	0.096	0.096	0.000	0.000	0.000	0.000
109	A	108	THR	0	0.004	0.003	18.812	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	109	PHE	0	0.010	0.002	19.302	0.041	0.041	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.765	-0.841	24.632	-0.281	-0.281	0.000	0.000	0.000	0.000
112	A	111	VAL	0	-0.021	-0.007	23.876	0.008	0.008	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.038	0.011	27.021	0.005	0.005	0.000	0.000	0.000	0.000
114	A	113	PRO	0	0.010	0.016	29.684	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.943	-0.969	31.045	-0.185	-0.185	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.063	-0.039	32.989	0.006	0.006	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.836	-0.905	36.058	-0.098	-0.098	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.044	-0.017	38.450	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.980	0.974	41.746	0.087	0.087	0.000	0.000	0.000	0.000
120	A	119	GLY	0	-0.066	-0.037	44.692	0.004	0.004	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.018	-0.026	43.638	0.007	0.007	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.758	-0.864	40.514	-0.079	-0.079	0.000	0.000	0.000	0.000
123	A	122	ASN	0	0.002	-0.004	37.124	0.004	0.004	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.047	-0.004	39.975	0.005	0.005	0.000	0.000	0.000	0.000
125	A	124	ALA	0	-0.035	-0.021	41.199	0.006	0.006	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.005	0.005	39.149	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.771	-0.868	34.495	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	127	LYN	0	-0.053	-0.034	38.261	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	PRO	0	-0.014	-0.025	36.927	0.002	0.002	0.000	0.000	0.000	0.000
130	A	129	ALA	0	0.114	0.086	33.020	0.006	0.006	0.000	0.000	0.000	0.000
131	A	130	ALA	0	-0.064	-0.039	29.176	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.985	-0.981	30.120	0.030	0.030	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.082	-0.047	32.626	0.005	0.005	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.013	-0.014	35.219	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.884	-0.949	37.304	0.057	0.057	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.053	-0.038	39.763	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.849	-0.932	40.420	0.031	0.031	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.021	-0.019	42.813	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.028	0.022	45.119	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.649	-0.774	40.223	0.012	0.012	0.000	0.000	0.000	0.000
141	A	140	MET	0	-0.020	-0.017	43.969	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.002	0.006	46.681	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.930	-0.959	46.156	0.022	0.022	0.000	0.000	0.000	0.000
144	A	143	THR	0	-0.051	-0.037	45.972	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.041	-0.015	48.406	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.826	0.906	51.687	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	146	LYS	1	0.915	0.944	48.031	0.007	0.007	0.000	0.000	0.000	0.000
148	A	147	GLN	0	-0.046	-0.032	49.651	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	GLN	0	-0.020	-0.015	53.311	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.026	0.010	55.244	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.092	-0.036	57.053	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	TRP	0	-0.002	-0.003	54.956	0.001	0.001	0.000	0.000	0.000	0.000
153	A	152	LYS	1	0.931	0.958	61.162	0.009	0.009	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.836	-0.912	64.519	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	154	VAL	0	-0.018	-0.010	64.534	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.936	-0.955	67.262	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	156	GLU	-1	-0.828	-0.895	63.172	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.021	0.003	63.497	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	158	ALA	0	0.008	-0.013	59.927	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.855	-0.940	57.062	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	160	ASN	0	-0.004	-0.009	51.368	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	GLY	0	0.002	0.009	53.905	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.753	0.880	54.792	0.006	0.006	0.000	0.000	0.000	0.000
164	A	163	ARG	1	0.876	0.943	56.831	0.018	0.018	0.000	0.000	0.000	0.000
165	A	164	VAL	0	-0.020	-0.020	58.193	0.001	0.001	0.000	0.000	0.000	0.000
166	A	165	SER	0	-0.071	-0.040	59.517	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	166	ILE	0	0.011	-0.010	57.704	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	ASP	-1	-0.789	-0.871	61.434	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	168	PHE	0	-0.036	-0.038	55.885	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	VAL	0	0.028	0.019	61.234	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.004	0.019	58.809	0.002	0.002	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.032	-0.023	59.888	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	ILE	0	-0.019	-0.004	56.218	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.900	-0.948	59.937	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	174	GLY	0	-0.044	-0.018	63.220	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	VAL	0	-0.050	-0.041	61.678	0.000	0.000	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.894	-0.961	61.943	-0.039	-0.039	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.061	-0.010	55.453	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.828	-0.906	57.796	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	179	GLY	0	0.030	0.001	55.430	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	GLY	0	-0.018	0.002	56.369	0.001	0.001	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.813	0.888	57.407	0.051	0.051	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.021	0.016	58.049	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.932	-0.964	60.152	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	184	ASN	0	-0.096	-0.049	61.476	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	PHE	0	0.062	0.038	52.693	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	PRO	0	-0.059	-0.038	55.556	0.002	0.002	0.000	0.000	0.000	0.000
188	A	187	LEU	0	0.051	0.024	53.700	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.858	-0.918	52.410	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	189	MET	0	-0.026	-0.002	52.387	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	190	GLY	0	0.028	0.015	50.381	0.003	0.003	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.066	-0.033	48.068	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	GLY	0	0.001	0.016	46.941	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.796	0.873	46.504	0.037	0.037	0.000	0.000	0.000	0.000
195	A	194	MET	0	-0.017	0.020	48.242	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	195	ILE	0	-0.015	-0.006	47.718	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.010	-0.013	45.903	0.003	0.003	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.014	0.011	49.039	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	198	PHE	0	0.003	-0.001	52.374	0.002	0.002	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.797	-0.927	50.972	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	200	ASP	-1	-0.885	-0.944	51.659	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.015	0.020	54.782	0.002	0.002	0.000	0.000	0.000	0.000
203	A	202	ILE	0	-0.020	-0.011	57.455	0.002	0.002	0.000	0.000	0.000	0.000
204	A	203	VAL	0	0.022	0.017	57.027	0.002	0.002	0.000	0.000	0.000	0.000
205	A	204	GLY	0	-0.021	-0.013	59.110	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	LYS	1	0.791	0.895	61.458	0.018	0.018	0.000	0.000	0.000	0.000
207	A	206	THR	0	0.022	-0.035	64.091	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	LYS	1	0.820	0.894	66.477	0.013	0.013	0.000	0.000	0.000	0.000
209	A	208	GLY	0	-0.030	-0.009	68.478	0.001	0.001	0.000	0.000	0.000	0.000
210	A	209	MET	0	-0.067	0.002	67.284	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	GLU	-1	-0.848	-0.912	67.449	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	211	PHE	0	-0.059	-0.035	62.337	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	VAL	0	0.012	0.004	64.091	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.032	-0.006	57.497	0.002	0.002	0.000	0.000	0.000	0.000
215	A	214	ASP	-1	-0.807	-0.882	58.330	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	215	VAL	0	0.004	0.007	52.590	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	THR	0	-0.040	-0.041	50.437	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	PHE	0	-0.028	0.018	49.023	0.001	0.001	0.000	0.000	0.000	0.000
219	A	218	PRO	0	0.023	0.002	44.291	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	GLU	-1	-0.868	-0.946	43.163	-0.077	-0.077	0.000	0.000	0.000	0.000
221	A	220	ASP	-1	-0.966	-0.978	39.334	-0.094	-0.094	0.000	0.000	0.000	0.000
222	A	221	TYR	0	-0.093	-0.073	41.997	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	HIS	0	-0.040	-0.041	44.117	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	223	ALA	0	0.020	0.033	44.978	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.834	-0.904	46.699	-0.090	-0.090	0.000	0.000	0.000	0.000
226	A	225	ASN	0	-0.044	-0.036	48.596	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	LEU	0	-0.024	-0.008	50.964	0.003	0.003	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.806	0.904	44.641	0.092	0.092	0.000	0.000	0.000	0.000
229	A	228	GLY	0	0.148	0.084	48.124	0.001	0.001	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.770	0.880	49.289	0.068	0.068	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.021	0.010	53.125	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	ALA	0	-0.001	-0.011	55.276	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.812	0.883	57.493	0.035	0.035	0.000	0.000	0.000	0.000
234	A	233	PHE	0	0.031	0.019	55.401	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.004	0.009	60.724	0.002	0.002	0.000	0.000	0.000	0.000
236	A	235	ILE	0	-0.009	-0.012	59.563	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.851	0.925	63.531	0.024	0.024	0.000	0.000	0.000	0.000
238	A	237	VAL	0	0.036	0.023	62.979	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	238	ASN	0	-0.027	-0.024	65.182	0.002	0.002	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.791	0.871	64.275	0.018	0.018	0.000	0.000	0.000	0.000
241	A	240	VAL	0	0.042	0.041	61.949	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	241	GLU	-1	-0.856	-0.919	61.171	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	242	ALA	0	0.041	0.027	60.443	0.000	0.000	0.000	0.000	0.000	0.000
244	A	243	ARG	1	0.844	0.902	52.674	0.010	0.010	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.877	-0.929	58.688	0.005	0.005	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.005	-0.027	53.615	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	246	PRO	0	-0.004	0.016	57.030	0.002	0.002	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.869	-0.923	57.531	0.017	0.017	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.014	0.000	51.493	0.000	0.000	0.000	0.000	0.000	0.000
250	A	249	ASN	0	-0.028	-0.033	56.180	0.002	0.002	0.000	0.000	0.000	0.000
251	A	250	ASP	-1	-0.872	-0.958	57.438	0.027	0.027	0.000	0.000	0.000	0.000
252	A	251	GLU	-1	-0.946	-0.968	58.671	0.015	0.015	0.000	0.000	0.000	0.000
253	A	252	PHE	0	-0.049	-0.021	53.865	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	253	VAL	0	0.004	-0.012	53.677	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	254	ALA	0	0.022	0.028	55.601	0.001	0.001	0.000	0.000	0.000	0.000
256	A	255	ARG	1	0.826	0.896	56.908	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	256	PHE	0	-0.008	-0.002	52.471	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.044	0.034	52.735	0.003	0.003	0.000	0.000	0.000	0.000
259	A	258	VAL	0	-0.047	-0.049	50.694	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	259	ALA	0	-0.058	-0.029	53.104	0.000	0.000	0.000	0.000	0.000	0.000
261	A	260	GLU	-1	-0.917	-0.950	55.901	0.015	0.015	0.000	0.000	0.000	0.000
262	A	261	GLY	0	0.020	0.025	55.523	0.000	0.000	0.000	0.000	0.000	0.000
263	A	262	GLY	0	-0.018	-0.007	51.788	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	263	VAL	0	0.047	-0.002	45.438	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.851	-0.927	47.220	0.010	0.010	0.000	0.000	0.000	0.000
266	A	265	ALA	0	0.014	0.022	49.355	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.003	0.018	48.408	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	267	LYS	1	0.843	0.910	44.296	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	268	ALA	0	-0.033	-0.011	48.198	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.828	-0.895	51.102	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	270	VAL	0	0.033	0.010	47.104	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	271	ARG	1	0.882	0.939	42.533	0.012	0.012	0.000	0.000	0.000	0.000
273	A	272	LYS	1	0.866	0.929	49.260	0.005	0.005	0.000	0.000	0.000	0.000
274	A	273	ASN	0	-0.080	-0.036	51.836	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	274	MET	0	0.050	0.024	44.763	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.811	-0.863	49.746	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	276	ARG	1	0.874	0.934	51.357	0.017	0.017	0.000	0.000	0.000	0.000
278	A	277	GLU	-1	-0.885	-0.946	50.445	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	278	LEU	0	0.058	0.039	46.740	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	279	LYS	1	0.809	0.896	49.978	0.029	0.029	0.000	0.000	0.000	0.000
281	A	280	GLN	0	-0.051	-0.026	53.256	0.000	0.000	0.000	0.000	0.000	0.000
282	A	281	ALA	0	0.067	0.040	48.912	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	282	ILE	0	0.056	0.026	48.960	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	283	LYS	1	0.888	0.936	51.073	0.036	0.036	0.000	0.000	0.000	0.000
285	A	284	ALA	0	-0.021	-0.005	52.299	0.000	0.000	0.000	0.000	0.000	0.000
286	A	285	ARG	1	0.832	0.921	43.357	0.061	0.061	0.000	0.000	0.000	0.000
287	A	286	ILE	0	-0.037	-0.018	50.892	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	287	LYS	1	0.880	0.938	53.639	0.036	0.036	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.724	-0.837	51.296	-0.041	-0.041	0.000	0.000	0.000	0.000
290	A	289	GLN	0	-0.005	0.008	50.632	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	290	ALA	0	-0.031	-0.028	50.754	0.001	0.001	0.000	0.000	0.000	0.000
292	A	291	ILE	0	0.006	0.024	52.389	0.001	0.001	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.828	-0.882	50.700	-0.066	-0.066	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.016	-0.007	51.329	0.003	0.003	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.023	-0.012	48.658	0.003	0.003	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.042	-0.030	44.258	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	296	LYS	1	0.793	0.886	41.448	0.036	0.036	0.000	0.000	0.000	0.000
298	A	297	GLU	-1	-0.823	-0.917	43.806	-0.057	-0.057	0.000	0.000	0.000	0.000
299	A	298	ASN	0	-0.082	-0.049	45.267	0.002	0.002	0.000	0.000	0.000	0.000
300	A	299	GLU	-1	-0.774	-0.873	42.667	-0.042	-0.042	0.000	0.000	0.000	0.000
301	A	300	ILE	0	-0.047	-0.029	44.888	0.003	0.003	0.000	0.000	0.000	0.000
302	A	301	GLN	0	0.046	0.025	43.550	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	302	VAL	0	-0.003	-0.009	40.818	0.000	0.000	0.000	0.000	0.000	0.000
304	A	303	PRO	0	-0.010	-0.003	41.237	0.001	0.001	0.000	0.000	0.000	0.000
305	A	304	SER	0	0.094	0.017	36.637	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	305	ALA	0	-0.005	0.010	37.743	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	306	LEU	0	-0.087	-0.058	39.753	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	307	ILE	0	0.004	0.017	34.853	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	308	ASP	-1	-0.778	-0.889	33.362	0.017	0.017	0.000	0.000	0.000	0.000
310	A	309	GLN	0	-0.052	-0.017	35.660	0.005	0.005	0.000	0.000	0.000	0.000
311	A	310	GLU	-1	-0.774	-0.879	37.333	-0.026	-0.026	0.000	0.000	0.000	0.000
312	A	311	ILE	0	0.013	0.014	30.790	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	312	ASN	0	-0.042	-0.026	32.366	0.003	0.003	0.000	0.000	0.000	0.000
314	A	313	VAL	0	-0.025	0.002	33.616	0.000	0.000	0.000	0.000	0.000	0.000
315	A	314	LEU	0	-0.001	0.003	31.728	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	315	ARG	1	0.873	0.945	27.055	-0.041	-0.041	0.000	0.000	0.000	0.000
317	A	316	GLN	0	-0.029	-0.028	29.544	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	317	GLN	0	0.027	-0.006	31.721	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	318	ALA	0	-0.044	-0.021	27.034	-0.015	-0.015	0.000	0.000	0.000	0.000
320	A	319	ALA	0	0.003	0.001	27.310	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	320	GLN	0	-0.057	-0.015	28.382	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	321	ARG	1	0.827	0.943	28.260	0.114	0.114	0.000	0.000	0.000	0.000
323	A	322	PHE	0	0.009	-0.016	22.967	-0.029	-0.029	0.000	0.000	0.000	0.000
324	A	323	GLY	0	0.036	0.018	22.580	0.021	0.021	0.000	0.000	0.000	0.000
325	A	324	GLY	0	-0.041	0.001	23.617	0.025	0.025	0.000	0.000	0.000	0.000
326	A	325	ASN	0	-0.009	-0.013	24.107	0.002	0.002	0.000	0.000	0.000	0.000
327	A	326	VAL	0	0.051	0.013	26.545	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	327	GLU	-1	-0.895	-0.956	24.372	0.096	0.096	0.000	0.000	0.000	0.000
329	A	328	ALA	0	0.007	0.016	22.273	0.023	0.023	0.000	0.000	0.000	0.000
330	A	329	ALA	0	0.021	0.001	23.222	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	330	ALA	0	-0.046	-0.028	25.832	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	331	GLN	0	-0.084	-0.040	19.329	0.046	0.046	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.010	0.013	21.673	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	333	PRO	0	0.008	0.005	21.372	0.009	0.009	0.000	0.000	0.000	0.000
335	A	334	ARG	1	0.708	0.775	24.240	-0.025	-0.025	0.000	0.000	0.000	0.000
336	A	335	GLU	-1	-0.746	-0.876	22.881	-0.037	-0.037	0.000	0.000	0.000	0.000
337	A	336	LEU	0	-0.064	-0.010	22.467	-0.016	-0.016	0.000	0.000	0.000	0.000
338	A	337	PHE	0	-0.010	-0.017	25.960	-0.018	-0.018	0.000	0.000	0.000	0.000
339	A	338	GLU	-1	-0.799	-0.887	29.702	-0.021	-0.021	0.000	0.000	0.000	0.000
340	A	339	GLU	-1	-0.806	-0.889	31.235	-0.070	-0.070	0.000	0.000	0.000	0.000
341	A	340	GLN	0	-0.007	-0.001	30.719	0.007	0.007	0.000	0.000	0.000	0.000
342	A	341	ALA	0	0.013	-0.002	33.781	0.003	0.003	0.000	0.000	0.000	0.000
343	A	342	LYS	1	0.903	0.935	32.987	0.060	0.060	0.000	0.000	0.000	0.000
344	A	343	ARG	1	0.890	0.946	33.248	0.114	0.114	0.000	0.000	0.000	0.000
345	A	344	ARG	1	0.837	0.900	36.633	0.047	0.047	0.000	0.000	0.000	0.000
346	A	345	VAL	0	-0.004	0.009	39.810	0.003	0.003	0.000	0.000	0.000	0.000
347	A	346	VAL	0	0.022	0.016	41.570	0.002	0.002	0.000	0.000	0.000	0.000
348	A	347	VAL	0	0.018	-0.001	42.230	0.002	0.002	0.000	0.000	0.000	0.000
349	A	348	GLY	0	0.004	-0.004	43.832	0.002	0.002	0.000	0.000	0.000	0.000
350	A	349	LEU	0	-0.030	-0.012	45.550	0.003	0.003	0.000	0.000	0.000	0.000
351	A	350	LEU	0	-0.017	-0.008	46.038	0.002	0.002	0.000	0.000	0.000	0.000
352	A	351	LEU	0	-0.022	-0.014	46.852	0.001	0.001	0.000	0.000	0.000	0.000
353	A	352	GLY	0	0.020	0.014	49.550	0.002	0.002	0.000	0.000	0.000	0.000
354	A	353	GLU	-1	-0.773	-0.858	51.263	-0.030	-0.030	0.000	0.000	0.000	0.000
355	A	354	VAL	0	-0.021	-0.005	53.465	0.002	0.002	0.000	0.000	0.000	0.000
356	A	355	ILE	0	-0.011	-0.016	51.686	0.001	0.001	0.000	0.000	0.000	0.000
357	A	356	ARG	1	0.811	0.872	52.727	0.020	0.020	0.000	0.000	0.000	0.000
358	A	357	THR	0	-0.069	-0.059	57.118	0.002	0.002	0.000	0.000	0.000	0.000
359	A	358	HIS	0	-0.061	-0.026	58.611	0.001	0.001	0.000	0.000	0.000	0.000
360	A	359	GLU	-1	-0.832	-0.906	60.279	-0.017	-0.017	0.000	0.000	0.000	0.000
361	A	360	LEU	0	-0.030	0.010	56.613	0.001	0.001	0.000	0.000	0.000	0.000
362	A	361	LYS	1	0.770	0.868	57.383	0.020	0.020	0.000	0.000	0.000	0.000
363	A	362	ALA	0	0.001	-0.006	53.643	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	363	ASP	-1	-0.833	-0.909	50.104	-0.030	-0.030	0.000	0.000	0.000	0.000
365	A	364	GLU	-1	-0.776	-0.898	47.892	-0.018	-0.018	0.000	0.000	0.000	0.000
366	A	365	GLU	-1	-0.857	-0.911	44.339	-0.025	-0.025	0.000	0.000	0.000	0.000
367	A	366	LYS	1	0.838	0.906	45.604	0.034	0.034	0.000	0.000	0.000	0.000
368	A	367	VAL	0	0.008	0.010	46.770	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	368	LYS	1	0.835	0.898	42.841	0.019	0.019	0.000	0.000	0.000	0.000
370	A	369	ALA	0	-0.023	0.010	42.005	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	370	LEU	0	0.016	0.007	42.071	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	371	ILE	0	0.014	0.005	41.226	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	372	THR	0	-0.042	-0.034	37.138	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	373	GLU	-1	-0.952	-0.956	38.116	-0.098	-0.098	0.000	0.000	0.000	0.000
375	A	374	MET	0	-0.014	-0.020	39.236	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	375	ALA	0	-0.032	0.002	37.626	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	376	THR	0	-0.109	-0.076	34.179	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	377	ALA	0	-0.016	-0.005	35.143	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	378	TYR	0	-0.052	-0.043	31.458	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)