FMO DATABASE

FMODB ID: 2NNYR

Calculation Name: 2B78-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B78

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DUW5

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6672690.479161
FMO2-HF: Nuclear repulsion	6521089.186071
FMO2-HF: Total energy	-151601.29309
FMO2-MP2: Total energy	-152049.568839

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:1:MET)

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

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.
-2.14	0.863	0.06	-0.968	-2.097	-0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.021

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	3	LYS	1	0.916	0.967	3.747	1.364	2.417	-0.013	-0.349	-0.691	0.002
4	A	4	LEU	0	-0.011	-0.009	6.068	-0.101	-0.101	0.000	0.000	0.000	0.000
5	A	5	MET	0	-0.012	0.014	9.097	0.075	0.075	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.050	-0.033	12.423	0.027	0.027	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.071	0.036	14.850	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.086	0.037	18.611	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.012	-0.029	21.335	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.027	0.009	16.589	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.842	-0.918	17.589	0.049	0.049	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.913	0.955	18.573	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.824	0.911	20.071	-0.116	-0.116	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.063	0.043	14.099	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.907	0.951	18.085	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.893	0.966	20.258	-0.088	-0.088	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.049	0.025	20.508	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.076	-0.034	20.007	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.059	0.016	17.166	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.022	0.032	16.303	0.031	0.031	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.021	0.017	12.045	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.019	-0.025	16.493	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.032	0.018	18.484	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.904	0.938	19.509	-0.081	-0.081	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.837	-0.918	18.960	0.091	0.091	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.029	-0.018	13.419	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.009	-0.003	17.131	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.011	-0.008	17.698	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.001	0.016	10.854	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.011	-0.004	12.258	0.015	0.015	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.033	-0.013	6.923	0.014	0.014	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.847	-0.951	9.197	0.281	0.281	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.032	-0.025	9.327	0.030	0.030	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.031	0.018	3.617	-0.279	-0.064	0.001	-0.027	-0.189	0.000
35	A	35	VAL	0	0.002	0.004	4.209	-0.217	-0.011	-0.001	-0.026	-0.179	0.000
36	A	36	VAL	0	-0.045	-0.021	3.327	-0.795	0.226	0.069	-0.439	-0.652	-0.003
37	A	37	GLN	0	-0.026	-0.018	4.123	-1.236	-0.728	0.004	-0.127	-0.386	0.000
38	A	38	LEU	0	0.007	0.003	6.241	-0.392	-0.392	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.010	-0.004	6.543	-0.113	-0.113	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.036	0.029	11.506	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.882	-0.963	14.363	-0.063	-0.063	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.004	0.013	16.933	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.917	-0.954	12.918	-0.282	-0.282	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.004	-0.001	12.970	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.061	-0.028	8.098	0.036	0.036	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.027	-0.027	11.687	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.015	0.005	11.206	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.069	-0.045	6.923	0.269	0.269	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.021	0.010	7.497	-0.235	-0.235	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.017	-0.007	7.285	0.196	0.196	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.018	-0.002	8.456	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.040	0.007	10.626	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.909	0.975	13.821	-0.227	-0.227	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.068	0.039	17.185	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.035	-0.013	19.798	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.932	0.955	22.174	-0.100	-0.100	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.010	0.013	18.966	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.005	-0.014	14.555	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.091	0.031	12.876	0.040	0.040	0.000	0.000	0.000	0.000
60	A	60	TRP	0	-0.036	-0.007	12.708	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.013	-0.014	12.111	0.066	0.066	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.061	-0.026	9.333	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.032	-0.003	12.276	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.048	0.044	12.472	0.074	0.074	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.992	0.989	13.236	-0.125	-0.125	0.000	0.000	0.000	0.000
66	A	66	LYS	1	1.014	1.028	6.728	0.190	0.190	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.046	-0.024	9.513	-0.156	-0.156	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.011	-0.009	8.012	0.141	0.141	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.029	-0.020	8.721	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.100	0.070	10.787	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.108	0.031	13.034	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.010	-0.004	16.502	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.011	-0.002	14.013	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.060	0.015	13.641	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.000	0.022	18.144	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.913	0.959	19.090	-0.086	-0.086	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.000	0.008	17.017	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.034	-0.003	20.753	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.004	0.006	23.785	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	TRP	0	0.016	0.017	22.529	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.051	-0.017	25.011	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.914	0.957	26.800	-0.074	-0.074	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.925	-0.959	29.193	0.058	0.058	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.862	0.929	26.427	-0.094	-0.094	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.737	0.847	27.721	-0.096	-0.096	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.965	0.987	33.467	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.019	-0.003	36.096	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.041	-0.010	34.744	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.011	-0.004	35.341	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.050	0.002	37.436	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.014	0.002	40.751	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	LYS	1	1.001	0.987	41.845	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.024	0.017	44.163	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.002	-0.014	39.294	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.010	0.003	39.864	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.026	0.019	36.885	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.045	-0.027	33.497	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.799	0.863	27.936	-0.098	-0.098	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.042	-0.026	28.424	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.055	-0.028	20.555	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.001	-0.027	25.446	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.047	0.038	21.195	0.013	0.013	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.834	-0.927	19.934	0.151	0.151	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.011	0.016	21.169	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.836	-0.917	23.053	0.102	0.102	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.098	-0.053	18.841	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.015	0.000	13.320	0.029	0.029	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.064	0.031	17.330	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.005	0.006	17.065	0.024	0.024	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.025	0.003	18.063	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.011	0.009	20.819	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.046	-0.019	22.997	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.779	-0.847	26.660	0.092	0.092	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.039	-0.009	30.432	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.071	0.016	33.005	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.027	0.012	36.186	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.896	-0.941	37.186	0.055	0.055	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.012	0.002	34.188	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.015	0.001	28.930	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.025	-0.019	29.157	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.030	0.016	22.838	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.038	-0.009	24.502	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	TRP	0	0.033	-0.016	19.156	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.046	-0.037	20.488	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.015	-0.011	15.392	0.014	0.014	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.075	0.033	15.572	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.010	0.016	8.138	0.016	0.016	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.004	-0.017	13.119	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.025	-0.011	15.026	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.004	-0.005	9.776	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.019	0.008	10.664	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.881	0.929	13.938	-0.194	-0.194	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.869	-0.924	17.391	0.170	0.170	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.950	-0.985	12.787	0.283	0.283	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.009	0.002	15.609	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.022	0.002	18.353	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.013	0.000	20.131	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.019	-0.018	19.482	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.000	-0.003	21.510	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.928	0.960	24.055	-0.102	-0.102	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.001	0.014	24.224	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.024	0.000	24.614	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.031	-0.035	27.383	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.002	-0.001	29.796	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.022	-0.020	31.359	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.004	0.024	30.977	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.046	0.026	33.893	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.012	0.004	32.725	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.040	-0.014	28.466	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.016	0.012	29.754	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.792	-0.880	23.645	0.151	0.151	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.839	0.901	26.352	-0.096	-0.096	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.001	0.003	22.472	0.010	0.010	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.876	0.922	23.628	-0.123	-0.123	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.015	-0.016	19.992	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.782	0.874	22.916	-0.105	-0.105	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.088	0.068	24.831	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.060	-0.045	25.488	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.915	-0.940	26.037	0.127	0.127	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.026	0.000	27.731	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.026	-0.015	27.324	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.011	-0.005	28.298	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.032	0.034	27.880	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.906	0.968	29.460	-0.080	-0.080	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.044	-0.020	23.934	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.013	-0.020	26.287	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.026	-0.008	29.445	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.020	-0.004	32.752	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.860	-0.911	35.006	0.078	0.078	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.018	-0.015	36.905	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.009	-0.005	38.489	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.905	-0.961	39.334	0.066	0.066	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.066	-0.042	40.404	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.019	0.000	37.460	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.052	0.027	42.870	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.056	-0.009	39.260	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.021	0.011	42.637	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.802	-0.885	40.416	0.057	0.057	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.037	-0.026	43.486	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.003	-0.008	45.810	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.005	0.027	47.223	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.003	-0.008	46.457	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.002	0.004	43.265	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.002	-0.022	43.973	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.066	-0.032	38.732	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.034	0.012	37.731	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.005	-0.006	33.638	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.008	0.001	32.927	0.011	0.011	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.846	-0.907	34.785	0.065	0.065	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.011	0.000	33.998	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.034	-0.028	28.768	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.081	-0.038	31.966	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.071	0.018	33.733	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.065	0.045	36.412	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.001	0.009	38.137	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.030	0.003	33.739	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.054	0.021	33.970	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.852	-0.928	33.691	0.072	0.072	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.036	-0.037	35.754	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.868	0.929	36.415	-0.064	-0.064	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.005	-0.020	39.464	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.037	0.036	41.373	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.788	0.838	39.585	-0.056	-0.056	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.011	0.010	44.809	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.923	-0.959	46.247	0.035	0.035	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.089	-0.048	47.352	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.001	0.004	47.607	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.042	-0.024	49.526	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.044	0.045	52.443	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.085	-0.032	50.622	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	-0.023	53.605	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.042	0.032	55.384	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.031	-0.022	58.371	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.877	0.950	57.522	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.041	0.027	58.663	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.001	-0.020	52.186	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.025	0.008	52.333	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.024	-0.015	46.907	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.006	-0.011	47.841	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.040	-0.041	43.237	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.011	0.011	43.888	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.031	0.028	38.785	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.056	-0.052	42.271	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.013	-0.007	44.931	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.049	0.029	43.716	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.002	-0.015	42.266	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.014	-0.038	47.166	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.045	0.040	47.922	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.022	-0.004	47.600	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.013	-0.008	49.733	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.022	-0.007	52.454	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	MET	0	-0.012	0.000	51.810	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.026	0.033	54.117	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.029	-0.019	54.926	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.050	-0.010	55.657	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.065	-0.028	57.738	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.013	-0.001	59.090	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.044	-0.021	53.912	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.002	0.007	54.729	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.021	0.031	49.898	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.011	0.016	50.309	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.840	-0.931	44.708	0.052	0.052	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.006	0.012	44.340	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.030	-0.010	43.951	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.992	0.986	46.083	-0.041	-0.041	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.936	0.960	39.123	-0.061	-0.061	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.044	0.024	46.046	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.983	1.016	46.897	-0.038	-0.038	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.067	0.028	48.361	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.015	-0.014	42.612	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.001	-0.020	46.543	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.032	-0.021	48.565	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.014	0.022	47.356	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	HIS	0	0.020	0.026	43.690	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	PHE	0	0.005	-0.017	48.902	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.933	-0.956	52.261	0.032	0.032	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.026	-0.010	49.466	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.077	-0.051	49.358	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	HIS	0	0.002	0.004	53.201	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.021	-0.006	53.648	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.859	-0.918	57.334	0.027	0.027	0.000	0.000	0.000	0.000
262	A	262	MET	0	-0.054	-0.053	54.304	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.021	0.037	59.216	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.046	-0.025	61.205	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.052	0.027	55.742	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.004	0.004	56.976	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.011	-0.006	51.447	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.010	-0.011	52.930	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.056	-0.031	49.534	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.035	-0.019	50.615	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.822	-0.906	48.210	0.042	0.042	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.037	0.008	47.165	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.029	-0.026	46.397	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.905	-0.950	51.351	0.033	0.033	0.000	0.000	0.000	0.000
275	A	275	TYR	0	0.004	-0.031	52.987	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.007	0.010	49.808	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.925	0.957	55.107	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.034	-0.025	57.471	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.049	0.026	57.700	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.923	0.973	55.616	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.892	0.957	60.167	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.037	-0.020	62.372	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.041	-0.004	64.077	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.016	0.000	60.023	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.005	-0.007	59.936	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.033	0.017	56.589	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.801	-0.889	58.108	0.025	0.025	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.015	0.001	52.086	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.006	0.007	50.463	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.002	0.000	46.161	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.038	-0.022	44.767	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.766	-0.859	40.316	0.058	0.058	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.048	0.005	40.270	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	PRO	0	0.057	0.018	38.055	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.015	0.004	33.262	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	PHE	0	-0.008	-0.019	32.955	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.030	0.023	29.843	0.005	0.005	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.923	0.981	30.444	-0.062	-0.062	0.000	0.000	0.000	0.000
299	A	299	ASN	0	0.004	-0.014	30.755	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.978	0.988	33.892	-0.063	-0.063	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.821	0.906	37.044	-0.060	-0.060	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.789	-0.882	35.114	0.070	0.070	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.035	0.019	35.901	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.016	0.005	38.002	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.059	0.041	37.963	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.066	0.028	37.086	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.058	-0.051	35.827	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.885	0.942	35.838	-0.056	-0.056	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.856	-0.937	40.868	0.042	0.042	0.000	0.000	0.000	0.000
310	A	310	TYR	0	0.040	0.019	41.146	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	HIS	0	0.015	0.006	43.654	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.879	0.937	46.637	-0.039	-0.039	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.009	0.016	44.160	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	ILE	0	0.015	0.018	46.876	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.890	0.950	49.529	-0.032	-0.032	0.000	0.000	0.000	0.000
316	A	316	GLN	0	0.007	-0.006	51.875	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.023	0.015	52.039	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.046	-0.024	52.848	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.966	-0.983	55.348	0.026	0.026	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.041	-0.011	54.845	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.056	-0.016	54.567	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	SER	0	0.014	0.001	57.849	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.889	-0.943	59.852	0.021	0.021	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.104	-0.070	60.009	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.084	0.050	57.555	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.054	-0.045	52.525	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.010	0.007	48.429	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.031	0.022	45.377	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.026	-0.015	44.342	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.013	-0.040	40.372	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	THR	0	0.012	-0.012	36.893	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	ASN	0	0.096	0.048	33.494	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.036	-0.020	32.512	0.005	0.005	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.084	0.030	27.983	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	ASN	0	-0.066	-0.028	29.498	0.003	0.003	0.000	0.000	0.000	0.000
336	A	336	MET	0	-0.051	-0.007	30.491	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	337	THR	0	0.060	0.031	32.103	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	VAL	0	0.137	0.054	34.244	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	SER	0	-0.008	-0.009	37.127	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	340	GLN	0	-0.017	-0.016	34.335	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	PHE	0	0.024	0.014	38.155	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	LYS	1	1.024	1.014	39.800	-0.038	-0.038	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.939	0.966	40.238	-0.040	-0.040	0.000	0.000	0.000	0.000
344	A	344	GLN	0	-0.016	0.001	41.048	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	345	ILE	0	0.061	0.026	43.585	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.807	-0.852	46.175	0.029	0.029	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.901	0.960	45.649	-0.036	-0.036	0.000	0.000	0.000	0.000
348	A	348	GLY	0	-0.027	-0.021	48.260	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	PHE	0	0.045	0.017	49.916	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	GLY	0	-0.009	0.020	51.948	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	LYS	1	0.953	0.956	53.870	-0.020	-0.020	0.000	0.000	0.000	0.000
352	A	352	GLN	0	0.028	0.033	56.057	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.976	0.970	55.583	-0.019	-0.019	0.000	0.000	0.000	0.000
354	A	354	HIS	1	0.803	0.881	50.207	-0.028	-0.028	0.000	0.000	0.000	0.000
355	A	355	THR	0	0.023	0.018	52.716	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	TYR	0	-0.102	-0.091	45.796	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.013	-0.016	49.511	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.840	-0.932	44.926	0.040	0.040	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.080	-0.039	39.033	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	GLN	0	0.026	0.041	40.620	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	GLN	0	-0.056	-0.054	34.471	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.045	-0.013	30.455	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	363	PRO	0	-0.011	0.023	34.496	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	SER	0	0.040	-0.003	33.504	0.004	0.004	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.724	-0.835	31.954	0.074	0.074	0.000	0.000	0.000	0.000
366	A	366	PHE	0	-0.042	-0.007	29.956	0.008	0.008	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.015	0.007	27.161	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.066	0.044	27.235	0.008	0.008	0.000	0.000	0.000	0.000
369	A	369	ASN	0	-0.007	0.001	21.883	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	370	VAL	0	0.033	0.008	25.453	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	GLN	0	-0.052	-0.012	24.033	-0.015	-0.015	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.905	-0.949	23.276	0.116	0.116	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.835	-0.909	25.836	0.073	0.073	0.000	0.000	0.000	0.000
374	A	374	SER	0	-0.172	-0.099	25.748	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	SER	0	0.005	-0.013	25.096	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	ASN	0	0.052	0.029	26.928	0.002	0.002	0.000	0.000	0.000	0.000
377	A	377	TYR	0	-0.069	-0.053	28.642	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.013	0.018	31.488	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	379	LYS	1	0.793	0.908	33.406	-0.070	-0.070	0.000	0.000	0.000	0.000
380	A	380	VAL	0	0.030	0.013	37.815	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	PHE	0	-0.027	-0.012	41.103	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.040	0.036	44.342	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	ILE	0	-0.046	-0.030	46.979	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	LYS	1	0.957	0.992	50.421	-0.025	-0.025	0.000	0.000	0.000	0.000
385	A	385	VAL	0	-0.023	-0.004	54.210	-0.001	-0.001	0.000	0.000	0.000	0.000

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