FMO DATABASE

FMODB ID: L7LY9

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 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	-5337221.06533
FMO2-HF: Nuclear repulsion	5190382.887858
FMO2-HF: Total energy	-146838.177472
FMO2-MP2: Total energy	-147268.043036

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.
-13.08	-8.913	0.991	-1.817	-3.343	0.003

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 : -0.038 / q_NPA : -0.025

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	-0.018	3.447	-4.808	-2.730	0.032	-0.915	-1.195	0.000
4	A	3	VAL	0	0.014	-0.003	6.383	0.506	0.506	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.011	0.014	9.673	0.015	0.015	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.018	0.007	12.692	0.045	0.045	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.889	-0.920	16.290	-0.813	-0.813	0.000	0.000	0.000	0.000
8	A	7	THR	0	0.000	-0.012	19.282	0.060	0.060	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.060	-0.028	22.460	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.898	-0.954	25.335	-0.286	-0.286	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.040	0.020	29.085	0.009	0.009	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.010	0.020	28.384	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	12	GLN	0	0.041	0.036	26.116	0.021	0.021	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.841	0.920	21.284	0.302	0.302	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.889	0.927	18.235	0.705	0.705	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.005	0.021	14.956	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	16	ASN	0	0.016	0.008	11.405	0.230	0.230	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.017	-0.022	9.981	-0.166	-0.166	0.000	0.000	0.000	0.000
19	A	18	THR	0	0.001	0.003	5.166	0.110	0.110	0.000	0.000	0.000	0.000
20	A	19	VAL	0	-0.030	-0.041	6.643	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	20	PRO	0	-0.002	0.019	2.844	-2.598	-1.012	0.958	-0.752	-1.793	0.004
22	A	21	ALA	0	0.105	0.023	4.134	1.736	1.930	0.001	-0.019	-0.177	0.000
23	A	22	ALA	0	-0.008	-0.001	5.372	0.008	0.008	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.006	-0.001	5.701	0.463	0.463	0.000	0.000	0.000	0.000
25	A	24	ILE	0	-0.007	-0.002	8.376	-0.273	-0.273	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.845	-0.948	9.421	0.272	0.272	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.894	-0.937	10.500	1.872	1.872	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.023	-0.004	12.830	-0.175	-0.175	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.003	0.000	14.249	-0.135	-0.135	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.003	-0.001	15.566	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.077	-0.039	16.839	-0.079	-0.079	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.818	-0.901	18.732	0.318	0.318	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.003	-0.007	19.427	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.857	0.911	17.984	-0.766	-0.766	0.000	0.000	0.000	0.000
35	A	34	ASN	0	-0.063	-0.033	22.669	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.027	0.032	24.521	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.073	-0.054	26.285	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.889	0.948	26.986	-0.398	-0.398	0.000	0.000	0.000	0.000
39	A	38	ASN	0	0.046	0.033	28.993	0.004	0.004	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.954	0.997	30.207	-0.196	-0.196	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.887	0.953	32.121	-0.133	-0.133	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.005	-0.010	33.586	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.882	-0.951	35.494	0.116	0.116	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.021	0.009	37.164	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	44	PHE	0	-0.017	-0.012	34.380	0.006	0.006	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.953	0.979	33.961	-0.197	-0.197	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.976	0.978	35.861	-0.156	-0.156	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.006	-0.001	33.793	0.007	0.007	0.000	0.000	0.000	0.000
49	A	48	LYS	1	1.017	1.010	29.344	-0.303	-0.303	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.034	0.018	28.710	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	50	PRO	0	-0.033	-0.018	28.823	0.021	0.021	0.000	0.000	0.000	0.000
52	A	51	MET	0	0.092	0.035	23.577	0.003	0.003	0.000	0.000	0.000	0.000
53	A	52	LYS	1	1.059	1.013	24.420	-0.151	-0.151	0.000	0.000	0.000	0.000
54	A	53	MET	0	-0.042	-0.005	25.529	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.070	0.044	24.364	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.065	0.048	21.893	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.906	0.954	23.499	-0.121	-0.121	0.000	0.000	0.000	0.000
58	A	57	MET	0	-0.133	-0.077	25.712	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	58	TYR	0	0.018	0.001	24.585	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	59	GLY	0	0.042	0.037	21.070	0.011	0.011	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.966	0.965	19.587	0.062	0.062	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.001	0.007	21.134	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.071	0.030	19.233	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.871	0.944	12.370	0.059	0.059	0.000	0.000	0.000	0.000
65	A	64	GLN	0	-0.033	-0.019	17.432	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.928	-0.950	19.737	0.163	0.163	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.024	0.004	14.716	0.008	0.008	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.037	-0.027	13.440	0.007	0.007	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.004	0.008	16.219	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.923	-0.965	16.753	0.285	0.285	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.033	-0.027	12.059	0.047	0.047	0.000	0.000	0.000	0.000
72	A	71	MET	0	-0.060	-0.031	14.211	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	72	GLN	0	0.044	0.029	15.938	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.990	1.001	12.246	-0.668	-0.668	0.000	0.000	0.000	0.000
75	A	74	HIS	1	0.828	0.906	9.817	-0.491	-0.491	0.000	0.000	0.000	0.000
76	A	75	PHE	0	0.035	0.033	13.459	-0.067	-0.067	0.000	0.000	0.000	0.000
77	A	76	ILE	0	0.050	0.032	16.463	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.868	-0.938	11.615	0.721	0.721	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.048	-0.033	13.145	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	79	ILE	0	0.001	0.004	14.135	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	80	VAL	0	0.002	0.009	16.852	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.867	0.930	9.434	0.493	0.493	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.947	-0.993	14.227	-0.525	-0.525	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.911	0.990	17.053	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	84	ILE	0	0.006	0.011	18.695	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	85	ASN	0	0.038	0.000	21.640	0.033	0.033	0.000	0.000	0.000	0.000
87	A	86	PRO	0	-0.043	-0.016	22.392	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.047	0.014	25.119	0.026	0.026	0.000	0.000	0.000	0.000
89	A	88	GLY	0	-0.010	-0.015	27.191	0.014	0.014	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.018	0.003	25.899	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.034	-0.009	21.255	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	91	THR	0	-0.008	0.002	23.348	0.029	0.029	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.031	-0.035	18.201	-0.048	-0.048	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.003	0.009	18.899	0.043	0.043	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.042	-0.014	16.591	-0.096	-0.096	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.015	0.004	13.856	0.029	0.029	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.870	-0.940	11.309	-0.842	-0.842	0.000	0.000	0.000	0.000
98	A	97	ILE	0	0.046	0.009	12.267	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	98	GLY	0	-0.043	-0.004	13.628	0.171	0.171	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.961	-1.006	12.108	0.015	0.015	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.030	-0.005	10.329	-0.085	-0.085	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.883	0.955	8.321	0.696	0.696	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.827	-0.908	4.092	-6.987	-6.678	0.000	-0.131	-0.178	-0.001
104	A	103	LEU	0	-0.047	-0.006	6.845	0.289	0.289	0.000	0.000	0.000	0.000
105	A	104	VAL	0	0.013	0.009	8.906	-0.455	-0.455	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.004	-0.020	11.060	0.296	0.296	0.000	0.000	0.000	0.000
107	A	106	THR	0	0.016	0.008	13.915	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.028	0.008	16.573	0.093	0.093	0.000	0.000	0.000	0.000
109	A	108	THR	0	-0.012	-0.004	19.020	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	109	PHE	0	0.009	-0.003	19.534	0.039	0.039	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.819	-0.907	24.682	-0.231	-0.231	0.000	0.000	0.000	0.000
112	A	111	VAL	0	-0.049	-0.015	23.865	0.014	0.014	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.051	0.007	26.929	0.004	0.004	0.000	0.000	0.000	0.000
114	A	113	PRO	0	-0.014	0.006	29.682	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.953	-0.988	31.123	-0.146	-0.146	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.040	-0.014	32.758	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.872	-0.933	35.671	-0.094	-0.094	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.048	-0.030	38.604	0.002	0.002	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.996	0.987	41.716	0.072	0.072	0.000	0.000	0.000	0.000
120	A	119	GLY	0	-0.040	-0.010	44.682	0.005	0.005	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.050	-0.043	43.229	0.006	0.006	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.790	-0.901	40.261	-0.067	-0.067	0.000	0.000	0.000	0.000
123	A	122	ASN	0	0.008	0.019	37.373	0.003	0.003	0.000	0.000	0.000	0.000
124	A	123	ILE	0	0.003	0.012	40.060	0.004	0.004	0.000	0.000	0.000	0.000
125	A	124	ALA	0	-0.026	-0.007	40.531	0.005	0.005	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.011	0.011	38.837	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.798	-0.877	34.545	0.016	0.016	0.000	0.000	0.000	0.000
128	A	127	LYN	0	-0.070	-0.053	37.674	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	PRO	0	-0.047	-0.020	36.569	0.004	0.004	0.000	0.000	0.000	0.000
130	A	129	ALA	0	0.116	0.052	32.858	0.006	0.006	0.000	0.000	0.000	0.000
131	A	130	ALA	0	-0.119	-0.074	28.821	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.875	-0.882	29.997	0.024	0.024	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.110	-0.071	32.172	0.006	0.006	0.000	0.000	0.000	0.000
134	A	133	THR	0	0.016	0.015	34.836	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.896	-0.951	37.332	0.067	0.067	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.035	-0.056	39.887	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.830	-0.897	40.030	0.046	0.046	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.053	-0.032	42.615	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.006	-0.015	44.691	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.607	-0.797	40.469	0.027	0.027	0.000	0.000	0.000	0.000
141	A	140	MET	0	-0.059	-0.050	44.058	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.002	0.008	46.531	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.920	-0.960	45.144	0.029	0.029	0.000	0.000	0.000	0.000
144	A	143	THR	0	-0.038	-0.018	45.766	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.022	-0.009	48.368	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.935	0.977	51.601	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	146	LYS	1	0.960	0.961	47.755	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	147	GLN	0	0.007	0.019	49.329	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	GLN	0	-0.029	-0.013	53.204	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.045	-0.004	55.430	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.036	-0.012	57.186	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	TRP	0	0.003	-0.010	54.456	0.001	0.001	0.000	0.000	0.000	0.000
153	A	152	LYS	1	0.922	0.953	60.983	0.006	0.006	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.939	-0.973	64.531	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	154	VAL	0	-0.010	-0.007	64.150	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.947	-0.958	67.031	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	156	GLU	-1	-0.958	-0.987	63.024	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.025	-0.003	63.597	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	158	ALA	0	-0.045	-0.025	59.482	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.812	-0.913	57.851	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	160	ASN	0	0.022	0.000	51.276	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	GLY	0	-0.026	-0.002	53.741	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.865	0.936	54.640	0.004	0.004	0.000	0.000	0.000	0.000
164	A	163	ARG	1	0.942	0.989	56.680	0.013	0.013	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.008	-0.013	57.916	0.001	0.001	0.000	0.000	0.000	0.000
166	A	165	SER	0	-0.071	-0.023	59.444	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.026	-0.027	58.082	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	ASP	-1	-0.811	-0.866	61.653	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	168	PHE	0	-0.029	-0.018	55.869	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	VAL	0	0.053	0.014	61.356	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.029	-0.020	58.788	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.016	-0.025	59.876	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	ILE	0	-0.036	-0.011	55.764	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.842	-0.911	59.794	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	174	GLY	0	-0.091	-0.021	63.085	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	VAL	0	-0.059	-0.056	61.497	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.916	-0.988	61.966	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.065	-0.005	55.807	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.828	-0.942	57.159	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	179	GLY	0	0.004	0.002	55.731	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.005	0.014	56.093	0.001	0.001	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.871	0.959	57.713	0.048	0.048	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.024	0.011	57.984	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.940	-0.975	60.098	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	184	ASN	0	-0.037	-0.034	61.356	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.003	-0.007	52.569	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	PRO	0	-0.084	-0.056	55.378	0.002	0.002	0.000	0.000	0.000	0.000
188	A	187	LEU	0	0.047	0.031	53.440	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.984	-0.995	51.269	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	189	MET	0	-0.017	0.003	52.118	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.010	-0.017	50.080	0.003	0.003	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.060	-0.027	47.856	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	GLY	0	0.005	0.016	46.621	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.784	0.865	46.247	0.033	0.033	0.000	0.000	0.000	0.000
195	A	194	MET	0	-0.016	0.021	48.159	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	195	ILE	0	0.001	0.007	47.452	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.011	-0.022	45.421	0.003	0.003	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.030	0.022	48.520	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	198	PHE	0	-0.024	-0.003	51.932	0.002	0.002	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.774	-0.902	50.990	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	200	ASP	-1	-0.888	-0.943	51.433	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	201	GLY	0	-0.001	0.008	54.783	0.001	0.001	0.000	0.000	0.000	0.000
203	A	202	ILE	0	-0.078	-0.049	57.760	0.001	0.001	0.000	0.000	0.000	0.000
204	A	203	VAL	0	0.003	-0.002	56.791	0.002	0.002	0.000	0.000	0.000	0.000
205	A	204	GLY	0	-0.024	-0.010	59.045	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	LYS	1	0.836	0.926	62.359	0.019	0.019	0.000	0.000	0.000	0.000
207	A	206	THR	0	0.073	0.021	64.233	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	LYS	1	0.900	0.938	66.574	0.011	0.011	0.000	0.000	0.000	0.000
209	A	208	GLY	0	-0.050	-0.003	68.291	0.001	0.001	0.000	0.000	0.000	0.000
210	A	209	MET	0	-0.060	-0.032	67.493	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	GLU	-1	-0.889	-0.942	67.658	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	211	PHE	0	-0.073	-0.044	62.355	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	VAL	0	0.001	0.000	63.918	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.034	-0.007	57.692	0.002	0.002	0.000	0.000	0.000	0.000
215	A	214	ASP	-1	-0.870	-0.938	58.172	-0.037	-0.037	0.000	0.000	0.000	0.000
216	A	215	VAL	0	0.030	0.001	52.631	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	THR	0	-0.040	-0.029	50.574	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	217	PHE	0	-0.022	0.014	49.177	0.001	0.001	0.000	0.000	0.000	0.000
219	A	218	PRO	0	0.027	0.000	44.337	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	219	GLU	-1	-0.897	-0.954	43.047	-0.081	-0.081	0.000	0.000	0.000	0.000
221	A	220	ASP	-1	-0.978	-0.977	39.685	-0.102	-0.102	0.000	0.000	0.000	0.000
222	A	221	TYR	0	-0.056	-0.026	42.325	0.001	0.001	0.000	0.000	0.000	0.000
223	A	222	HIS	0	-0.013	-0.023	44.199	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	223	ALA	0	0.043	0.052	45.067	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.887	-0.959	46.441	-0.098	-0.098	0.000	0.000	0.000	0.000
226	A	225	ASN	0	-0.069	-0.050	48.728	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	LEU	0	-0.041	-0.045	50.637	0.003	0.003	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.867	0.949	45.850	0.090	0.090	0.000	0.000	0.000	0.000
229	A	228	GLY	0	0.072	0.060	47.409	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.839	0.921	49.746	0.073	0.073	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.049	0.039	53.468	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	ALA	0	-0.020	-0.020	55.340	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.908	0.956	57.757	0.036	0.036	0.000	0.000	0.000	0.000
234	A	233	PHE	0	0.032	0.032	55.091	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	234	ALA	0	-0.026	-0.011	60.670	0.002	0.002	0.000	0.000	0.000	0.000
236	A	235	ILE	0	0.002	0.002	59.483	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.982	0.984	63.186	0.022	0.022	0.000	0.000	0.000	0.000
238	A	237	VAL	0	0.019	0.024	63.191	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	ASN	0	0.005	0.007	64.647	0.001	0.001	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.848	0.918	63.851	0.015	0.015	0.000	0.000	0.000	0.000
241	A	240	VAL	0	0.064	0.049	61.934	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	241	GLU	-1	-0.937	-0.975	60.942	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	242	ALA	0	0.023	0.010	60.219	0.000	0.000	0.000	0.000	0.000	0.000
244	A	243	ARG	1	0.923	0.963	51.967	0.004	0.004	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.877	-0.930	58.602	0.008	0.008	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.066	-0.043	52.999	0.000	0.000	0.000	0.000	0.000	0.000
247	A	246	PRO	0	-0.001	0.008	56.456	0.001	0.001	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.930	-0.974	57.255	0.020	0.020	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.027	-0.011	51.243	0.000	0.000	0.000	0.000	0.000	0.000
250	A	249	ASN	0	0.012	-0.005	55.896	0.002	0.002	0.000	0.000	0.000	0.000
251	A	250	ASP	-1	-0.886	-0.962	56.874	0.035	0.035	0.000	0.000	0.000	0.000
252	A	251	GLU	-1	-0.936	-0.968	58.314	0.024	0.024	0.000	0.000	0.000	0.000
253	A	252	PHE	0	-0.077	-0.024	53.310	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	253	VAL	0	-0.004	-0.021	53.404	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	254	ALA	0	0.086	0.065	55.402	0.002	0.002	0.000	0.000	0.000	0.000
256	A	255	ARG	1	0.869	0.942	56.810	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	256	PHE	0	-0.009	-0.015	52.306	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.035	0.024	52.587	0.003	0.003	0.000	0.000	0.000	0.000
259	A	258	VAL	0	-0.012	-0.031	50.198	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	259	ALA	0	-0.084	-0.039	52.680	0.000	0.000	0.000	0.000	0.000	0.000
261	A	260	GLU	-1	-0.902	-0.949	55.295	0.026	0.026	0.000	0.000	0.000	0.000
262	A	261	GLY	0	0.011	0.023	54.992	0.000	0.000	0.000	0.000	0.000	0.000
263	A	262	GLY	0	-0.016	-0.017	51.462	0.000	0.000	0.000	0.000	0.000	0.000
264	A	263	VAL	0	0.061	0.000	45.354	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.927	-0.952	47.569	0.030	0.030	0.000	0.000	0.000	0.000
266	A	265	ALA	0	-0.010	0.020	49.433	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.011	0.023	48.402	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	267	LYS	1	0.892	0.919	43.891	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	268	ALA	0	-0.063	-0.025	48.237	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.887	-0.949	50.976	0.005	0.005	0.000	0.000	0.000	0.000
271	A	270	VAL	0	0.027	0.006	46.911	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	271	ARG	1	0.929	0.969	43.521	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	272	LYS	1	0.933	0.966	49.214	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	273	ASN	0	-0.045	-0.021	51.889	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	274	MET	0	0.019	0.005	44.701	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.798	-0.868	49.790	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	276	ARG	1	0.897	0.965	51.242	0.008	0.008	0.000	0.000	0.000	0.000
278	A	277	GLU	-1	-0.909	-0.969	49.694	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	278	LEU	0	0.078	0.048	46.653	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	279	LYS	1	0.944	0.979	49.752	0.016	0.016	0.000	0.000	0.000	0.000
281	A	280	GLN	0	-0.093	-0.064	52.877	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	281	ALA	0	0.052	0.025	48.762	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	282	ILE	0	0.048	0.028	48.562	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	283	LYS	1	0.874	0.936	50.831	0.027	0.027	0.000	0.000	0.000	0.000
285	A	284	ALA	0	-0.048	-0.045	52.491	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	ARG	1	0.866	0.945	43.378	0.051	0.051	0.000	0.000	0.000	0.000
287	A	286	ILE	0	-0.010	0.003	50.812	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	287	LYS	1	0.890	0.942	53.233	0.029	0.029	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.770	-0.879	51.243	-0.037	-0.037	0.000	0.000	0.000	0.000
290	A	289	GLN	0	-0.020	0.009	50.992	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	290	ALA	0	-0.052	-0.036	51.124	0.001	0.001	0.000	0.000	0.000	0.000
292	A	291	ILE	0	0.000	0.026	52.362	0.002	0.002	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.858	-0.930	50.628	-0.065	-0.065	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.013	-0.012	50.944	0.003	0.003	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.036	-0.020	48.708	0.003	0.003	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.023	-0.019	44.017	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	296	LYS	1	0.929	0.974	40.666	0.034	0.034	0.000	0.000	0.000	0.000
298	A	297	GLU	-1	-0.887	-0.941	44.141	-0.056	-0.056	0.000	0.000	0.000	0.000
299	A	298	ASN	0	-0.051	-0.038	45.062	0.000	0.000	0.000	0.000	0.000	0.000
300	A	299	GLU	-1	-0.879	-0.960	42.243	-0.035	-0.035	0.000	0.000	0.000	0.000
301	A	300	ILE	0	-0.064	-0.032	44.692	0.003	0.003	0.000	0.000	0.000	0.000
302	A	301	GLN	0	-0.008	-0.011	43.153	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	302	VAL	0	-0.026	-0.023	40.700	0.001	0.001	0.000	0.000	0.000	0.000
304	A	303	PRO	0	-0.007	-0.002	40.971	0.001	0.001	0.000	0.000	0.000	0.000
305	A	304	SER	0	0.099	0.025	36.448	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	305	ALA	0	0.038	0.045	37.735	0.001	0.001	0.000	0.000	0.000	0.000
307	A	306	LEU	0	-0.099	-0.077	39.650	0.000	0.000	0.000	0.000	0.000	0.000
308	A	307	ILE	0	-0.017	-0.002	34.653	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	308	ASP	-1	-0.816	-0.912	34.565	0.044	0.044	0.000	0.000	0.000	0.000
310	A	309	GLN	0	-0.022	0.004	35.596	0.004	0.004	0.000	0.000	0.000	0.000
311	A	310	GLU	-1	-0.871	-0.923	36.972	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	311	ILE	0	0.005	-0.003	30.693	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	312	ASN	0	-0.045	-0.019	32.292	0.008	0.008	0.000	0.000	0.000	0.000
314	A	313	VAL	0	-0.053	-0.016	33.306	0.003	0.003	0.000	0.000	0.000	0.000
315	A	314	LEU	0	0.028	0.008	31.517	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	315	ARG	1	0.924	0.985	27.257	-0.081	-0.081	0.000	0.000	0.000	0.000
317	A	316	GLN	0	-0.024	-0.013	29.159	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	317	GLN	0	0.037	-0.010	31.244	0.002	0.002	0.000	0.000	0.000	0.000
319	A	318	ALA	0	-0.063	-0.020	26.667	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	319	ALA	0	-0.017	-0.015	26.852	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	320	GLN	0	-0.057	-0.006	27.774	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	321	ARG	1	0.848	0.945	28.346	0.062	0.062	0.000	0.000	0.000	0.000
323	A	322	PHE	0	0.012	-0.012	23.110	-0.019	-0.019	0.000	0.000	0.000	0.000
324	A	323	GLY	0	-0.007	-0.006	22.516	0.014	0.014	0.000	0.000	0.000	0.000
325	A	324	GLY	0	-0.024	-0.003	23.578	0.027	0.027	0.000	0.000	0.000	0.000
326	A	325	ASN	0	-0.013	-0.010	23.568	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	326	VAL	0	0.099	0.035	26.030	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	327	GLU	-1	-0.943	-0.979	24.041	0.178	0.178	0.000	0.000	0.000	0.000
329	A	328	ALA	0	0.006	0.019	21.962	0.023	0.023	0.000	0.000	0.000	0.000
330	A	329	ALA	0	0.031	0.003	22.768	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	330	ALA	0	-0.049	-0.025	25.327	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	331	GLN	0	-0.060	-0.021	19.284	0.039	0.039	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.030	0.000	21.410	0.004	0.004	0.000	0.000	0.000	0.000
334	A	333	PRO	0	-0.008	-0.013	20.883	0.004	0.004	0.000	0.000	0.000	0.000
335	A	334	ARG	1	0.811	0.866	23.640	-0.048	-0.048	0.000	0.000	0.000	0.000
336	A	335	GLU	-1	-0.858	-0.928	23.541	-0.032	-0.032	0.000	0.000	0.000	0.000
337	A	336	LEU	0	-0.076	-0.020	22.392	-0.016	-0.016	0.000	0.000	0.000	0.000
338	A	337	PHE	0	-0.053	-0.054	25.746	-0.015	-0.015	0.000	0.000	0.000	0.000
339	A	338	GLU	-1	-0.855	-0.916	29.331	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	339	GLU	-1	-0.843	-0.927	30.941	-0.061	-0.061	0.000	0.000	0.000	0.000
341	A	340	GLN	0	-0.044	-0.037	31.200	0.009	0.009	0.000	0.000	0.000	0.000
342	A	341	ALA	0	0.029	0.016	33.635	0.003	0.003	0.000	0.000	0.000	0.000
343	A	342	LYS	1	0.978	0.999	34.449	0.036	0.036	0.000	0.000	0.000	0.000
344	A	343	ARG	1	0.923	0.969	33.024	0.085	0.085	0.000	0.000	0.000	0.000
345	A	344	ARG	1	0.855	0.904	36.461	0.019	0.019	0.000	0.000	0.000	0.000
346	A	345	VAL	0	-0.009	0.007	39.319	0.003	0.003	0.000	0.000	0.000	0.000
347	A	346	VAL	0	0.028	0.013	41.495	0.001	0.001	0.000	0.000	0.000	0.000
348	A	347	VAL	0	-0.019	-0.019	41.961	0.001	0.001	0.000	0.000	0.000	0.000
349	A	348	GLY	0	0.009	0.001	43.723	0.001	0.001	0.000	0.000	0.000	0.000
350	A	349	LEU	0	-0.052	-0.027	45.363	0.003	0.003	0.000	0.000	0.000	0.000
351	A	350	LEU	0	-0.038	-0.013	46.178	0.001	0.001	0.000	0.000	0.000	0.000
352	A	351	LEU	0	-0.004	-0.011	47.038	0.001	0.001	0.000	0.000	0.000	0.000
353	A	352	GLY	0	0.038	0.031	49.539	0.002	0.002	0.000	0.000	0.000	0.000
354	A	353	GLU	-1	-0.884	-0.926	51.109	-0.020	-0.020	0.000	0.000	0.000	0.000
355	A	354	VAL	0	-0.001	-0.001	53.306	0.001	0.001	0.000	0.000	0.000	0.000
356	A	355	ILE	0	-0.016	-0.009	51.857	0.001	0.001	0.000	0.000	0.000	0.000
357	A	356	ARG	1	0.789	0.874	52.727	0.007	0.007	0.000	0.000	0.000	0.000
358	A	357	THR	0	-0.086	-0.062	56.874	0.002	0.002	0.000	0.000	0.000	0.000
359	A	358	HIS	0	-0.051	-0.018	58.700	0.001	0.001	0.000	0.000	0.000	0.000
360	A	359	GLU	-1	-0.981	-0.980	59.629	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	360	LEU	0	-0.034	-0.007	56.705	0.000	0.000	0.000	0.000	0.000	0.000
362	A	361	LYS	1	0.912	0.951	56.986	0.005	0.005	0.000	0.000	0.000	0.000
363	A	362	ALA	0	0.003	-0.011	53.357	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	363	ASP	-1	-0.867	-0.947	50.463	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	364	GLU	-1	-0.908	-0.945	47.584	0.005	0.005	0.000	0.000	0.000	0.000
366	A	365	GLU	-1	-0.886	-0.948	44.986	0.004	0.004	0.000	0.000	0.000	0.000
367	A	366	LYS	1	0.856	0.922	45.770	0.014	0.014	0.000	0.000	0.000	0.000
368	A	367	VAL	0	0.027	0.014	46.785	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	368	LYS	1	1.000	1.008	42.531	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	369	ALA	0	0.003	0.020	42.104	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	370	LEU	0	0.030	0.010	42.279	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	371	ILE	0	0.005	-0.001	41.315	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	372	THR	0	-0.032	-0.028	37.221	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	373	GLU	-1	-0.967	-0.971	38.336	-0.065	-0.065	0.000	0.000	0.000	0.000
375	A	374	MET	0	-0.026	-0.017	39.418	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	375	ALA	0	-0.016	0.008	37.748	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	376	THR	0	-0.079	-0.044	34.323	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	377	ALA	0	-0.003	0.003	35.301	-0.010	-0.010	0.000	0.000	0.000	0.000
379	A	378	TYR	0	-0.048	-0.026	31.569	-0.004	-0.004	0.000	0.000	0.000	0.000

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