FMO DATABASE

FMODB ID: 9MYZ2

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	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	379
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5338776.154658
FMO2-HF: Nuclear repulsion	5191934.752977
FMO2-HF: Total energy	-146841.401681
FMO2-MP2: Total energy	-147271.042123

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.
-11.888	-7.175	1.703	-2.078	-4.336	0.01

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 : -0.028 / q_NPA : -0.022

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	-0.025	-0.013	3.548	-3.754	-1.768	0.012	-0.809	-1.189	0.001
4	A	3	VAL	0	0.028	0.007	6.390	0.496	0.496	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.002	0.008	9.671	0.027	0.027	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.027	0.007	12.699	0.045	0.045	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.864	-0.893	16.293	-0.798	-0.798	0.000	0.000	0.000	0.000
8	A	7	THR	0	-0.001	-0.014	19.291	0.056	0.056	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.046	-0.023	22.183	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.894	-0.947	25.343	-0.295	-0.295	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.035	0.016	29.088	0.008	0.008	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.001	0.022	28.405	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.016	0.002	26.129	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.849	0.912	21.283	0.325	0.325	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.870	0.903	18.153	0.712	0.712	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.006	0.019	14.403	-0.066	-0.066	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.002	-0.001	11.482	0.185	0.185	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.006	-0.016	9.988	-0.163	-0.163	0.000	0.000	0.000	0.000
19	A	18	THR	0	0.002	0.003	4.998	0.088	0.088	0.000	0.000	0.000	0.000
20	A	19	VAL	0	-0.025	-0.045	6.505	-0.200	-0.200	0.000	0.000	0.000	0.000
21	A	20	PRO	0	0.009	0.017	2.613	-2.945	-0.688	1.690	-1.144	-2.802	0.010
22	A	21	ALA	0	0.071	0.031	4.171	1.853	2.041	0.001	-0.019	-0.170	0.000
23	A	22	ALA	0	-0.017	-0.007	5.406	0.106	0.106	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.015	-0.013	5.322	0.344	0.344	0.000	0.000	0.000	0.000
25	A	24	ILE	0	0.005	0.007	8.372	-0.173	-0.173	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.773	-0.887	9.568	0.133	0.133	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.895	-0.932	11.113	1.611	1.611	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.028	-0.004	12.829	-0.145	-0.145	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.008	-0.001	14.462	-0.107	-0.107	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.005	0.004	15.605	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.078	-0.041	17.012	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.764	-0.876	18.727	0.273	0.273	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.004	-0.004	19.292	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.845	0.909	17.494	-0.722	-0.722	0.000	0.000	0.000	0.000
35	A	34	ASN	0	-0.102	-0.060	22.720	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.024	0.027	24.116	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.075	-0.051	26.323	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.893	0.944	27.386	-0.350	-0.350	0.000	0.000	0.000	0.000
39	A	38	ASN	0	0.025	0.027	28.465	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.975	1.008	30.229	-0.168	-0.168	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.840	0.918	32.158	-0.112	-0.112	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.008	-0.013	33.603	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.829	-0.913	35.530	0.103	0.103	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.024	0.013	37.196	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	44	PHE	0	-0.029	-0.016	33.840	0.006	0.006	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.949	0.974	34.088	-0.180	-0.180	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.998	0.989	35.910	-0.141	-0.141	0.000	0.000	0.000	0.000
48	A	47	GLY	0	-0.005	-0.003	33.975	0.007	0.007	0.000	0.000	0.000	0.000
49	A	48	LYS	1	1.018	1.010	29.257	-0.286	-0.286	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.030	0.015	28.966	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	50	PRO	0	-0.026	-0.015	28.855	0.020	0.020	0.000	0.000	0.000	0.000
52	A	51	MET	0	0.074	0.034	23.537	0.002	0.002	0.000	0.000	0.000	0.000
53	A	52	LYS	1	1.061	1.009	24.452	-0.142	-0.142	0.000	0.000	0.000	0.000
54	A	53	MET	0	-0.031	0.003	25.560	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.070	0.039	24.370	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.069	0.048	21.861	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.906	0.950	23.532	-0.100	-0.100	0.000	0.000	0.000	0.000
58	A	57	MET	0	-0.137	-0.072	25.744	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	58	TYR	0	0.026	-0.003	24.727	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	59	GLY	0	0.031	0.034	21.106	0.007	0.007	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.836	0.885	19.280	0.052	0.052	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.002	0.005	21.170	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.065	0.029	19.217	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.841	0.915	11.911	0.140	0.140	0.000	0.000	0.000	0.000
65	A	64	GLN	0	-0.016	-0.015	17.469	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.934	-0.950	19.772	0.086	0.086	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.013	-0.003	14.724	0.004	0.004	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.032	-0.022	13.613	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.011	0.012	16.255	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.857	-0.921	16.746	0.224	0.224	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.036	-0.030	11.833	0.027	0.027	0.000	0.000	0.000	0.000
72	A	71	MET	0	-0.063	-0.023	14.208	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	72	GLN	0	0.042	0.022	15.936	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.915	0.949	12.117	-0.536	-0.536	0.000	0.000	0.000	0.000
75	A	74	HIS	1	0.820	0.881	9.421	-0.311	-0.311	0.000	0.000	0.000	0.000
76	A	75	PHE	0	0.027	0.030	13.459	-0.063	-0.063	0.000	0.000	0.000	0.000
77	A	76	ILE	0	0.041	0.020	16.463	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.839	-0.902	11.367	0.552	0.552	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.039	-0.028	13.055	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	79	ILE	0	-0.011	-0.004	14.111	-0.047	-0.047	0.000	0.000	0.000	0.000
81	A	80	VAL	0	0.006	0.010	16.880	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.787	0.887	10.511	0.643	0.643	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.892	-0.952	13.686	-0.598	-0.598	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.852	0.955	17.036	0.028	0.028	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.013	0.001	18.479	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	85	ASN	0	0.024	-0.002	21.621	0.027	0.027	0.000	0.000	0.000	0.000
87	A	86	PRO	0	-0.018	-0.009	22.313	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.033	0.008	25.100	0.027	0.027	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.001	-0.004	27.169	0.015	0.015	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.019	0.003	25.897	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.026	-0.002	21.331	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	91	THR	0	-0.022	-0.012	23.207	0.031	0.031	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.027	-0.027	17.967	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.003	0.008	18.775	0.049	0.049	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.025	-0.010	16.480	-0.102	-0.102	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.008	-0.007	13.899	0.040	0.040	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.781	-0.876	11.042	-0.846	-0.846	0.000	0.000	0.000	0.000
98	A	97	ILE	0	0.052	0.012	12.289	-0.077	-0.077	0.000	0.000	0.000	0.000
99	A	98	GLY	0	-0.059	-0.022	13.666	0.160	0.160	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.845	-0.929	12.133	-0.075	-0.075	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.041	-0.018	10.355	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.785	0.889	8.347	0.858	0.858	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.840	-0.918	4.101	-6.536	-6.254	0.000	-0.106	-0.175	-0.001
104	A	103	LEU	0	-0.046	-0.010	6.867	0.340	0.340	0.000	0.000	0.000	0.000
105	A	104	VAL	0	0.012	0.010	8.726	-0.503	-0.503	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.004	-0.001	10.958	0.318	0.318	0.000	0.000	0.000	0.000
107	A	106	THR	0	0.029	0.014	13.797	-0.083	-0.083	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.009	0.004	16.458	0.091	0.091	0.000	0.000	0.000	0.000
109	A	108	THR	0	0.002	0.003	18.894	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	109	PHE	0	0.008	0.001	19.404	0.042	0.042	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.773	-0.869	24.673	-0.252	-0.252	0.000	0.000	0.000	0.000
112	A	111	VAL	0	-0.042	-0.014	23.795	0.011	0.011	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.055	0.008	26.917	0.004	0.004	0.000	0.000	0.000	0.000
114	A	113	PRO	0	-0.010	0.010	29.671	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.959	-0.985	31.112	-0.170	-0.170	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.043	-0.019	32.748	0.003	0.003	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.841	-0.923	35.698	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.052	-0.023	38.592	0.002	0.002	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.997	0.989	41.702	0.080	0.080	0.000	0.000	0.000	0.000
120	A	119	GLY	0	-0.068	-0.033	44.670	0.005	0.005	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.045	-0.037	43.396	0.006	0.006	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.762	-0.876	40.288	-0.076	-0.076	0.000	0.000	0.000	0.000
123	A	122	ASN	0	0.013	0.009	37.275	0.002	0.002	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.012	0.009	40.043	0.004	0.004	0.000	0.000	0.000	0.000
125	A	124	ALA	0	-0.026	-0.005	40.545	0.006	0.006	0.000	0.000	0.000	0.000
126	A	125	VAL	0	0.005	0.011	38.805	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.783	-0.872	34.333	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	127	LYN	0	-0.054	-0.045	37.648	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	PRO	0	-0.040	-0.020	36.519	0.003	0.003	0.000	0.000	0.000	0.000
130	A	129	ALA	0	0.101	0.037	32.932	0.006	0.006	0.000	0.000	0.000	0.000
131	A	130	ALA	0	-0.113	-0.075	28.759	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.869	-0.871	29.971	0.009	0.009	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.109	-0.066	32.095	0.006	0.006	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.003	-0.010	34.796	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.887	-0.943	37.377	0.052	0.052	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.036	-0.057	39.850	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.848	-0.899	40.202	0.033	0.033	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.047	-0.034	42.576	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.015	-0.001	44.681	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.653	-0.808	40.266	0.013	0.013	0.000	0.000	0.000	0.000
141	A	140	MET	0	-0.044	-0.040	43.844	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.004	0.006	46.496	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.926	-0.958	45.429	0.018	0.018	0.000	0.000	0.000	0.000
144	A	143	THR	0	-0.060	-0.038	45.928	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.025	-0.006	48.336	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.885	0.943	51.568	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	146	LYS	1	0.917	0.937	47.774	0.007	0.007	0.000	0.000	0.000	0.000
148	A	147	GLN	0	-0.054	-0.027	49.570	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	GLN	0	-0.026	-0.016	53.174	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.046	-0.002	55.461	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.053	-0.017	57.157	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	TRP	0	-0.007	-0.011	54.491	0.001	0.001	0.000	0.000	0.000	0.000
153	A	152	LYS	1	0.923	0.955	60.958	0.010	0.010	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.858	-0.937	64.507	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	154	VAL	0	0.002	0.002	64.001	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.943	-0.956	67.010	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	156	GLU	-1	-0.852	-0.922	62.679	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.029	-0.009	63.635	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	158	ALA	0	-0.049	-0.029	59.539	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.807	-0.924	57.244	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	160	ASN	0	0.006	0.004	51.073	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	GLY	0	-0.009	0.006	53.719	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.794	0.886	54.618	0.009	0.009	0.000	0.000	0.000	0.000
164	A	163	ARG	1	0.902	0.952	56.661	0.019	0.019	0.000	0.000	0.000	0.000
165	A	164	VAL	0	-0.015	-0.021	57.896	0.001	0.001	0.000	0.000	0.000	0.000
166	A	165	SER	0	-0.048	-0.021	59.428	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.014	-0.020	58.010	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	ASP	-1	-0.782	-0.858	61.640	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	168	PHE	0	-0.021	-0.013	55.714	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	VAL	0	0.063	0.014	61.318	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.033	-0.018	58.784	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.032	-0.025	59.872	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	ILE	0	-0.063	-0.021	55.793	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.838	-0.914	59.796	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	174	GLY	0	-0.083	-0.018	63.088	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	VAL	0	-0.047	-0.052	61.450	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.911	-0.978	61.968	-0.041	-0.041	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.055	-0.011	55.564	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.812	-0.906	57.496	-0.052	-0.052	0.000	0.000	0.000	0.000
180	A	179	GLY	0	0.026	0.005	55.729	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.002	0.018	56.088	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.830	0.915	57.709	0.052	0.052	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.028	0.015	57.989	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.941	-0.972	60.089	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	184	ASN	0	-0.095	-0.051	61.344	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	PHE	0	0.035	0.014	52.554	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	PRO	0	-0.076	-0.048	55.437	0.002	0.002	0.000	0.000	0.000	0.000
188	A	187	LEU	0	0.034	0.026	53.484	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.875	-0.936	52.095	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	189	MET	0	-0.019	0.001	52.100	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	190	GLY	0	0.017	0.005	50.063	0.002	0.002	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.068	-0.031	47.834	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	GLY	0	0.014	0.020	46.606	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.780	0.865	46.234	0.039	0.039	0.000	0.000	0.000	0.000
195	A	194	MET	0	-0.020	0.020	48.147	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	195	ILE	0	0.001	0.007	47.311	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.006	-0.024	45.451	0.003	0.003	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.023	0.018	48.512	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	198	PHE	0	-0.016	-0.001	51.922	0.002	0.002	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.787	-0.919	50.997	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	200	ASP	-1	-0.889	-0.939	51.544	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.029	0.024	54.772	0.001	0.001	0.000	0.000	0.000	0.000
203	A	202	ILE	0	-0.064	-0.035	57.384	0.001	0.001	0.000	0.000	0.000	0.000
204	A	203	VAL	0	0.015	0.004	56.723	0.002	0.002	0.000	0.000	0.000	0.000
205	A	204	GLY	0	-0.032	-0.019	59.031	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	LYS	1	0.805	0.905	61.768	0.023	0.023	0.000	0.000	0.000	0.000
207	A	206	THR	0	0.036	-0.007	64.217	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	LYS	1	0.839	0.913	66.558	0.014	0.014	0.000	0.000	0.000	0.000
209	A	208	GLY	0	-0.036	0.004	68.275	0.001	0.001	0.000	0.000	0.000	0.000
210	A	209	MET	0	-0.060	-0.026	67.553	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	GLU	-1	-0.816	-0.893	67.646	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	211	PHE	0	-0.076	-0.043	62.349	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	VAL	0	0.013	0.003	63.905	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.038	-0.008	57.658	0.002	0.002	0.000	0.000	0.000	0.000
215	A	214	ASP	-1	-0.811	-0.890	58.261	-0.038	-0.038	0.000	0.000	0.000	0.000
216	A	215	VAL	0	0.035	0.009	52.624	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	THR	0	-0.048	-0.033	50.731	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	PHE	0	0.005	0.022	49.261	0.001	0.001	0.000	0.000	0.000	0.000
219	A	218	PRO	0	0.021	0.003	44.287	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	GLU	-1	-0.899	-0.955	43.184	-0.083	-0.083	0.000	0.000	0.000	0.000
221	A	220	ASP	-1	-0.983	-0.981	39.777	-0.104	-0.104	0.000	0.000	0.000	0.000
222	A	221	TYR	0	-0.059	-0.056	42.326	0.000	0.000	0.000	0.000	0.000	0.000
223	A	222	HIS	0	-0.032	-0.043	44.138	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	223	ALA	0	0.050	0.050	45.068	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.810	-0.899	46.560	-0.096	-0.096	0.000	0.000	0.000	0.000
226	A	225	ASN	0	-0.072	-0.048	48.733	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	LEU	0	-0.031	-0.035	50.626	0.003	0.003	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.832	0.906	44.612	0.096	0.096	0.000	0.000	0.000	0.000
229	A	228	GLY	0	0.070	0.071	47.413	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.810	0.893	49.751	0.073	0.073	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.020	0.020	53.470	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	ALA	0	-0.016	-0.013	55.342	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.833	0.893	57.757	0.039	0.039	0.000	0.000	0.000	0.000
234	A	233	PHE	0	0.030	0.030	55.079	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	234	ALA	0	-0.014	-0.006	60.665	0.002	0.002	0.000	0.000	0.000	0.000
236	A	235	ILE	0	-0.022	-0.010	59.317	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.911	0.941	63.177	0.025	0.025	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.006	0.010	62.793	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	ASN	0	0.004	-0.006	64.766	0.002	0.002	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.795	0.876	64.235	0.019	0.019	0.000	0.000	0.000	0.000
241	A	240	VAL	0	0.032	0.036	61.925	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	241	GLU	-1	-0.864	-0.908	60.887	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	242	ALA	0	0.033	0.020	60.188	0.000	0.000	0.000	0.000	0.000	0.000
244	A	243	ARG	1	0.845	0.914	52.096	0.012	0.012	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.901	-0.945	58.576	0.003	0.003	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.025	-0.021	52.955	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	246	PRO	0	0.004	0.011	56.358	0.001	0.001	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.881	-0.931	57.222	0.015	0.015	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.025	-0.008	51.152	0.000	0.000	0.000	0.000	0.000	0.000
250	A	249	ASN	0	-0.027	-0.037	55.861	0.002	0.002	0.000	0.000	0.000	0.000
251	A	250	ASP	-1	-0.881	-0.956	56.836	0.026	0.026	0.000	0.000	0.000	0.000
252	A	251	GLU	-1	-0.938	-0.969	58.274	0.016	0.016	0.000	0.000	0.000	0.000
253	A	252	PHE	0	-0.074	-0.023	53.410	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	253	VAL	0	-0.006	-0.023	53.327	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	254	ALA	0	0.083	0.061	55.363	0.001	0.001	0.000	0.000	0.000	0.000
256	A	255	ARG	1	0.858	0.923	56.620	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	256	PHE	0	-0.008	-0.011	52.266	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.032	0.024	52.587	0.002	0.002	0.000	0.000	0.000	0.000
259	A	258	VAL	0	-0.015	-0.035	50.202	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	259	ALA	0	-0.082	-0.038	52.680	0.000	0.000	0.000	0.000	0.000	0.000
261	A	260	GLU	-1	-0.896	-0.945	55.294	0.017	0.017	0.000	0.000	0.000	0.000
262	A	261	GLY	0	0.012	0.027	54.992	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	262	GLY	0	-0.027	-0.022	51.463	0.000	0.000	0.000	0.000	0.000	0.000
264	A	263	VAL	0	0.055	-0.002	45.278	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.862	-0.923	47.276	0.015	0.015	0.000	0.000	0.000	0.000
266	A	265	ALA	0	0.009	0.031	49.412	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.007	0.016	48.380	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	267	LYS	1	0.873	0.926	44.257	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	268	ALA	0	-0.056	-0.022	48.201	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.827	-0.898	50.942	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	270	VAL	0	0.039	0.012	46.851	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	271	ARG	1	0.920	0.971	42.949	0.004	0.004	0.000	0.000	0.000	0.000
273	A	272	LYS	1	0.856	0.925	49.182	0.002	0.002	0.000	0.000	0.000	0.000
274	A	273	ASN	0	-0.072	-0.031	51.856	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	274	MET	0	0.031	0.017	44.679	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.795	-0.847	49.762	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	276	ARG	1	0.887	0.946	51.216	0.016	0.016	0.000	0.000	0.000	0.000
278	A	277	GLU	-1	-0.861	-0.934	50.038	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	278	LEU	0	0.072	0.044	46.407	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	279	LYS	1	0.842	0.924	49.729	0.025	0.025	0.000	0.000	0.000	0.000
281	A	280	GLN	0	-0.067	-0.042	52.855	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	281	ALA	0	0.056	0.028	48.743	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	282	ILE	0	0.038	0.019	48.651	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	283	LYS	1	0.871	0.929	50.813	0.034	0.034	0.000	0.000	0.000	0.000
285	A	284	ALA	0	-0.049	-0.036	52.477	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	ARG	1	0.845	0.926	43.215	0.059	0.059	0.000	0.000	0.000	0.000
287	A	286	ILE	0	-0.013	-0.001	50.797	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	287	LYS	1	0.891	0.946	53.221	0.034	0.034	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.737	-0.850	51.295	-0.042	-0.042	0.000	0.000	0.000	0.000
290	A	289	GLN	0	-0.004	0.011	50.998	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	290	ALA	0	-0.051	-0.037	51.118	0.001	0.001	0.000	0.000	0.000	0.000
292	A	291	ILE	0	0.001	0.016	52.352	0.002	0.002	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.819	-0.877	50.485	-0.069	-0.069	0.000	0.000	0.000	0.000
294	A	293	GLY	0	-0.010	-0.012	50.965	0.003	0.003	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.029	-0.019	48.597	0.003	0.003	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.039	-0.028	44.101	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	296	LYS	1	0.818	0.901	41.127	0.041	0.041	0.000	0.000	0.000	0.000
298	A	297	GLU	-1	-0.882	-0.939	44.105	-0.061	-0.061	0.000	0.000	0.000	0.000
299	A	298	ASN	0	-0.073	-0.043	45.046	0.001	0.001	0.000	0.000	0.000	0.000
300	A	299	GLU	-1	-0.762	-0.871	42.267	-0.044	-0.044	0.000	0.000	0.000	0.000
301	A	300	ILE	0	-0.065	-0.041	44.688	0.004	0.004	0.000	0.000	0.000	0.000
302	A	301	GLN	0	0.039	0.024	43.130	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	302	VAL	0	-0.013	-0.020	40.719	0.002	0.002	0.000	0.000	0.000	0.000
304	A	303	PRO	0	0.008	0.009	40.941	0.000	0.000	0.000	0.000	0.000	0.000
305	A	304	SER	0	0.137	0.065	36.438	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	305	ALA	0	0.005	0.017	37.700	0.001	0.001	0.000	0.000	0.000	0.000
307	A	306	LEU	0	-0.082	-0.067	39.614	0.000	0.000	0.000	0.000	0.000	0.000
308	A	307	ILE	0	-0.008	0.006	34.610	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	308	ASP	-1	-0.778	-0.884	33.523	0.023	0.023	0.000	0.000	0.000	0.000
310	A	309	GLN	0	-0.072	-0.023	35.560	0.006	0.006	0.000	0.000	0.000	0.000
311	A	310	GLU	-1	-0.809	-0.902	37.051	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	311	ILE	0	0.018	0.004	30.598	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	312	ASN	0	-0.072	-0.041	32.258	0.006	0.006	0.000	0.000	0.000	0.000
314	A	313	VAL	0	-0.028	-0.003	33.303	0.001	0.001	0.000	0.000	0.000	0.000
315	A	314	LEU	0	0.019	0.005	31.526	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	315	ARG	1	0.887	0.958	26.472	-0.058	-0.058	0.000	0.000	0.000	0.000
317	A	316	GLN	0	-0.029	-0.024	29.159	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	317	GLN	0	0.035	-0.006	31.244	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	318	ALA	0	-0.059	-0.024	26.686	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	319	ALA	0	-0.009	-0.011	26.851	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	320	GLN	0	-0.062	-0.005	27.774	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	321	ARG	1	0.821	0.942	27.899	0.089	0.089	0.000	0.000	0.000	0.000
323	A	322	PHE	0	0.026	-0.015	22.503	-0.022	-0.022	0.000	0.000	0.000	0.000
324	A	323	GLY	0	0.013	0.007	22.503	0.014	0.014	0.000	0.000	0.000	0.000
325	A	324	GLY	0	-0.033	-0.005	23.578	0.026	0.026	0.000	0.000	0.000	0.000
326	A	325	ASN	0	-0.016	-0.013	23.803	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	326	VAL	0	0.104	0.040	26.030	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	327	GLU	-1	-0.921	-0.964	24.058	0.130	0.130	0.000	0.000	0.000	0.000
329	A	328	ALA	0	0.000	0.012	21.981	0.023	0.023	0.000	0.000	0.000	0.000
330	A	329	ALA	0	0.044	0.008	22.768	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	330	ALA	0	-0.054	-0.026	25.351	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	331	GLN	0	-0.077	-0.034	18.930	0.052	0.052	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.022	0.012	21.350	0.001	0.001	0.000	0.000	0.000	0.000
334	A	333	PRO	0	0.010	0.002	20.816	0.008	0.008	0.000	0.000	0.000	0.000
335	A	334	ARG	1	0.737	0.795	23.605	-0.027	-0.027	0.000	0.000	0.000	0.000
336	A	335	GLU	-1	-0.786	-0.898	23.008	-0.037	-0.037	0.000	0.000	0.000	0.000
337	A	336	LEU	0	-0.082	-0.024	22.335	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	337	PHE	0	-0.031	-0.041	25.719	-0.015	-0.015	0.000	0.000	0.000	0.000
339	A	338	GLU	-1	-0.808	-0.886	29.307	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	339	GLU	-1	-0.790	-0.877	30.906	-0.070	-0.070	0.000	0.000	0.000	0.000
341	A	340	GLN	0	-0.019	-0.024	30.770	0.010	0.010	0.000	0.000	0.000	0.000
342	A	341	ALA	0	0.027	0.016	33.610	0.003	0.003	0.000	0.000	0.000	0.000
343	A	342	LYS	1	0.898	0.933	32.930	0.060	0.060	0.000	0.000	0.000	0.000
344	A	343	ARG	1	0.894	0.953	33.157	0.104	0.104	0.000	0.000	0.000	0.000
345	A	344	ARG	1	0.842	0.908	36.409	0.036	0.036	0.000	0.000	0.000	0.000
346	A	345	VAL	0	-0.012	0.004	39.510	0.003	0.003	0.000	0.000	0.000	0.000
347	A	346	VAL	0	0.034	0.015	41.470	0.002	0.002	0.000	0.000	0.000	0.000
348	A	347	VAL	0	-0.015	-0.020	42.011	0.002	0.002	0.000	0.000	0.000	0.000
349	A	348	GLY	0	0.019	0.007	43.705	0.001	0.001	0.000	0.000	0.000	0.000
350	A	349	LEU	0	-0.047	-0.024	45.336	0.003	0.003	0.000	0.000	0.000	0.000
351	A	350	LEU	0	-0.055	-0.015	46.099	0.001	0.001	0.000	0.000	0.000	0.000
352	A	351	LEU	0	-0.002	-0.011	46.903	0.001	0.001	0.000	0.000	0.000	0.000
353	A	352	GLY	0	0.041	0.031	49.511	0.002	0.002	0.000	0.000	0.000	0.000
354	A	353	GLU	-1	-0.795	-0.876	51.082	-0.026	-0.026	0.000	0.000	0.000	0.000
355	A	354	VAL	0	-0.013	-0.006	53.332	0.001	0.001	0.000	0.000	0.000	0.000
356	A	355	ILE	0	-0.007	-0.007	51.601	0.001	0.001	0.000	0.000	0.000	0.000
357	A	356	ARG	1	0.797	0.852	52.493	0.015	0.015	0.000	0.000	0.000	0.000
358	A	357	THR	0	-0.068	-0.055	56.845	0.002	0.002	0.000	0.000	0.000	0.000
359	A	358	HIS	0	-0.051	-0.020	58.700	0.001	0.001	0.000	0.000	0.000	0.000
360	A	359	GLU	-1	-0.888	-0.925	59.576	-0.011	-0.011	0.000	0.000	0.000	0.000
361	A	360	LEU	0	-0.040	-0.009	56.460	0.000	0.000	0.000	0.000	0.000	0.000
362	A	361	LYS	1	0.819	0.893	56.957	0.014	0.014	0.000	0.000	0.000	0.000
363	A	362	ALA	0	0.007	-0.003	53.331	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	363	ASP	-1	-0.822	-0.909	50.356	-0.018	-0.018	0.000	0.000	0.000	0.000
365	A	364	GLU	-1	-0.799	-0.891	47.410	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	365	GLU	-1	-0.822	-0.901	44.839	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	366	LYS	1	0.808	0.890	45.740	0.023	0.023	0.000	0.000	0.000	0.000
368	A	367	VAL	0	0.011	0.003	46.759	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	368	LYS	1	0.843	0.911	42.717	0.008	0.008	0.000	0.000	0.000	0.000
370	A	369	ALA	0	-0.009	0.021	42.072	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	370	LEU	0	0.015	0.007	42.255	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	371	ILE	0	0.009	0.001	41.217	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	372	THR	0	-0.043	-0.043	37.235	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	373	GLU	-1	-0.956	-0.966	38.313	-0.081	-0.081	0.000	0.000	0.000	0.000
375	A	374	MET	0	-0.026	-0.017	39.399	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	375	ALA	0	-0.028	-0.001	37.770	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	376	THR	0	-0.093	-0.054	33.919	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	377	ALA	0	-0.019	-0.008	35.285	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	378	TYR	0	-0.055	-0.039	31.581	-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)