FMO DATABASE

FMODB ID: 6YYMZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6674277.243151
FMO2-HF: Nuclear repulsion	6522674.44984
FMO2-HF: Total energy	-151602.793311
FMO2-MP2: Total energy	-152050.944614

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.
-1.728	1.765	0.052	-1.296	-2.251	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 : 0.009 / q_NPA : -0.001

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	0.828	0.910	3.797	0.390	2.025	-0.017	-0.739	-0.879	0.004
4	A	4	LEU	0	-0.010	-0.009	5.943	0.577	0.577	0.000	0.000	0.000	0.000
5	A	5	MET	0	-0.013	0.015	9.086	0.078	0.078	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.044	-0.030	12.151	0.111	0.111	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.064	0.033	14.719	0.024	0.024	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.079	0.030	18.495	0.009	0.009	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.028	-0.033	20.999	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.033	0.013	16.745	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.785	-0.874	17.020	-0.393	-0.393	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.912	0.954	18.241	0.216	0.216	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.824	0.906	20.274	0.203	0.203	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.036	0.029	14.077	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.851	0.902	17.983	0.337	0.337	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.902	0.969	19.760	0.172	0.172	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.050	0.025	20.435	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.078	-0.038	19.985	0.021	0.021	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.035	0.002	17.247	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.004	0.022	16.374	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.011	0.014	12.069	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.002	-0.012	16.566	0.028	0.028	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.040	0.023	18.539	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.913	0.944	19.567	0.094	0.094	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.828	-0.909	18.911	-0.200	-0.200	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.002	-0.007	12.846	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.014	-0.008	17.209	0.017	0.017	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.021	-0.010	17.928	0.023	0.023	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.001	0.016	10.995	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.009	-0.005	12.570	0.088	0.088	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.022	0.001	7.186	0.042	0.042	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.816	-0.930	9.319	0.079	0.079	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.013	-0.001	9.415	0.035	0.035	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.045	0.025	4.204	-0.178	-0.040	-0.001	-0.010	-0.127	0.000
35	A	35	VAL	0	0.001	0.000	4.156	-0.407	-0.214	-0.001	-0.028	-0.165	0.000
36	A	36	VAL	0	-0.040	-0.020	3.332	-1.034	-0.017	0.062	-0.435	-0.645	-0.003
37	A	37	GLN	0	-0.010	-0.002	3.320	-0.472	0.038	0.009	-0.084	-0.435	0.000
38	A	38	LEU	0	0.006	0.002	5.769	-0.194	-0.194	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.006	-0.015	6.054	0.172	0.172	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.046	0.035	11.094	0.024	0.024	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.873	-0.959	14.246	-0.507	-0.507	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.018	0.001	16.862	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.844	-0.899	12.667	-0.950	-0.950	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.015	-0.004	13.131	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.049	-0.020	6.821	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.028	-0.023	11.041	0.146	0.146	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.015	-0.002	10.354	0.133	0.133	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.073	-0.042	6.862	-0.267	-0.267	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.029	0.012	7.578	0.153	0.153	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.022	-0.010	7.334	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.008	0.001	8.449	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.026	-0.022	10.643	0.113	0.113	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.823	0.927	13.818	-0.122	-0.122	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.069	0.041	17.265	0.032	0.032	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.024	-0.009	19.808	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.925	0.957	22.197	0.035	0.035	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.013	0.014	19.008	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.000	-0.014	14.553	0.028	0.028	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.078	0.034	12.933	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	TRP	0	-0.039	-0.012	12.751	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.007	-0.006	12.150	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.063	-0.023	9.196	0.055	0.055	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.022	-0.003	12.346	0.029	0.029	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.057	0.044	12.175	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.980	0.986	12.381	0.082	0.082	0.000	0.000	0.000	0.000
66	A	66	LYS	1	1.011	1.025	6.865	-0.225	-0.225	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.036	-0.018	8.970	0.083	0.083	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.014	-0.008	8.048	0.044	0.044	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.021	-0.020	8.533	-0.105	-0.105	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.074	0.055	10.510	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.111	0.035	12.809	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.009	-0.004	16.392	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.013	0.000	14.013	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.064	0.015	13.206	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.004	0.025	17.853	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.864	0.925	19.213	-0.114	-0.114	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.001	0.007	16.621	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.044	0.006	20.369	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.028	0.025	23.516	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	TRP	0	0.010	0.011	22.489	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.037	-0.018	24.666	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.919	0.961	26.592	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.844	-0.914	29.002	0.031	0.031	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.867	0.941	26.042	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.727	0.826	27.586	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.863	0.925	33.283	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.024	0.000	35.834	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.031	-0.009	34.801	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.033	-0.012	35.115	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.025	0.012	37.220	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.010	0.001	40.514	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.991	0.983	41.660	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.021	0.019	43.987	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.000	-0.012	39.299	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.008	0.003	39.716	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.017	0.016	36.783	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.024	-0.018	33.199	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.790	0.857	27.913	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.021	-0.018	28.271	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.077	-0.039	20.399	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.012	-0.015	25.463	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.043	0.027	21.215	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.835	-0.929	20.029	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.005	0.027	21.215	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.811	-0.894	23.080	0.023	0.023	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.104	-0.053	18.999	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.029	0.007	13.044	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.059	0.032	17.361	0.015	0.015	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.008	0.015	17.077	0.020	0.020	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.015	0.002	17.998	0.022	0.022	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.013	0.018	20.804	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.040	-0.014	22.837	0.013	0.013	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.770	-0.832	26.587	0.044	0.044	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.041	-0.012	30.362	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.075	0.010	32.905	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.038	0.017	36.114	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.911	-0.949	37.056	0.060	0.060	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.002	0.004	34.100	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.012	0.000	28.814	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.030	-0.021	29.229	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.042	0.021	22.777	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.034	-0.008	24.500	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	TRP	0	0.047	-0.004	18.871	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.062	-0.054	20.578	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.019	-0.020	15.552	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.080	0.039	16.038	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.008	0.015	8.144	0.033	0.033	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.002	-0.017	13.306	0.052	0.052	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.035	-0.012	15.092	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.001	0.003	10.611	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.018	0.001	10.523	0.042	0.042	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.846	0.891	13.939	-0.273	-0.273	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.864	-0.929	17.384	0.297	0.297	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.921	-0.971	12.379	0.559	0.559	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.014	-0.001	15.165	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.022	0.004	18.196	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.017	-0.001	19.943	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.020	-0.018	19.185	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.005	-0.006	21.251	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.929	0.962	23.838	-0.174	-0.174	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.001	0.013	23.792	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.028	-0.003	24.341	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.029	-0.025	26.882	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.001	-0.001	29.554	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.017	-0.016	31.117	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.013	0.016	30.738	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.048	0.027	33.731	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.008	0.005	32.632	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.049	-0.013	28.380	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.010	0.001	29.770	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.758	-0.847	23.593	0.193	0.193	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.840	0.916	26.414	-0.087	-0.087	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.002	0.000	22.840	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.873	0.924	23.785	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.008	-0.019	20.012	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.795	0.885	23.210	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.077	0.063	24.807	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.049	-0.037	25.806	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.921	-0.942	26.219	0.148	0.148	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.031	-0.006	28.076	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.030	-0.013	27.540	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.019	-0.013	28.450	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.035	0.034	27.956	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.876	0.950	29.519	-0.115	-0.115	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.057	-0.028	23.861	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.025	-0.011	26.278	0.014	0.014	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.011	-0.004	29.385	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.020	0.003	32.660	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.832	-0.895	34.955	0.107	0.107	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.017	-0.014	36.853	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.012	-0.005	38.469	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.901	-0.961	39.208	0.075	0.075	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.063	-0.033	40.457	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.024	-0.005	37.423	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.050	0.030	42.863	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.055	-0.014	39.228	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.017	0.012	42.563	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.809	-0.890	40.515	0.024	0.024	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.039	-0.036	43.404	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.010	-0.002	45.709	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.010	0.030	47.145	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.008	-0.003	46.392	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.002	0.005	43.251	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.014	-0.028	43.956	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.059	-0.030	38.770	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.056	0.024	37.766	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.004	-0.007	33.743	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.002	0.006	32.869	0.011	0.011	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.747	-0.829	34.871	0.059	0.059	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.004	0.013	34.175	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.032	-0.030	29.013	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.090	-0.046	32.080	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.062	0.019	33.696	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.064	0.045	36.479	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.002	0.009	38.207	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.042	-0.003	33.906	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.054	0.025	33.966	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.806	-0.890	33.455	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.037	-0.047	35.774	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.862	0.922	36.268	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.017	-0.007	39.120	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.041	0.034	41.434	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.771	0.836	39.553	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.023	-0.008	44.835	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.875	-0.929	46.184	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.091	-0.044	47.351	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.003	0.005	47.551	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.054	-0.033	49.442	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.039	0.041	52.471	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.080	-0.035	50.566	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.022	53.628	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.044	0.034	55.413	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.029	-0.023	58.398	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.856	0.942	57.537	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.030	0.000	58.685	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.018	-0.026	52.237	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.018	0.012	52.452	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.029	-0.024	47.043	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.014	-0.008	47.932	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.046	-0.046	43.262	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.016	0.018	43.913	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.036	0.023	38.866	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.052	-0.043	42.291	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.015	-0.009	45.027	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.037	0.028	43.731	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.006	-0.012	42.080	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.007	-0.013	47.178	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.049	0.039	47.947	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.026	-0.005	47.574	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.013	-0.008	49.727	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.022	-0.008	52.471	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	MET	0	-0.010	0.000	51.759	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.021	0.033	54.118	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.024	-0.018	54.944	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.051	-0.011	55.672	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.056	-0.023	57.756	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.014	-0.001	59.108	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.037	-0.030	53.944	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.008	0.010	54.840	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.028	0.026	50.011	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.002	0.007	50.366	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.839	-0.926	44.868	0.023	0.023	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.003	0.009	44.737	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.027	-0.012	44.152	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.993	0.982	46.286	-0.029	-0.029	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.804	0.863	39.987	-0.050	-0.050	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.027	0.017	46.185	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.990	1.010	47.041	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.061	0.026	48.499	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.005	-0.013	42.737	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.007	-0.008	46.639	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.034	-0.024	48.650	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.004	0.016	47.416	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	HIS	0	0.025	0.021	43.766	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	PHE	0	0.015	-0.011	48.926	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.919	-0.948	52.321	0.026	0.026	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.037	-0.015	49.463	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.090	-0.063	49.271	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	HIS	0	-0.008	0.000	53.175	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.015	0.001	53.636	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.858	-0.919	57.338	0.017	0.017	0.000	0.000	0.000	0.000
262	A	262	MET	0	-0.057	-0.054	54.184	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.027	0.038	59.272	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.055	-0.022	61.273	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.047	0.032	55.808	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.016	-0.005	57.066	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.004	0.001	51.301	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.015	-0.018	53.081	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.056	-0.030	49.719	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.031	-0.014	50.819	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.831	-0.916	47.810	0.011	0.011	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.045	0.015	47.223	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.018	-0.022	46.468	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.849	-0.918	51.364	0.008	0.008	0.000	0.000	0.000	0.000
275	A	275	TYR	0	0.011	-0.015	52.989	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.010	0.008	49.773	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.851	0.912	55.125	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.025	-0.009	57.483	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.032	0.016	57.748	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.860	0.913	55.479	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.884	0.952	60.666	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.046	-0.031	62.188	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.047	-0.012	64.070	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.009	0.005	60.229	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	THR	0	0.021	0.003	59.965	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.005	-0.004	56.617	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.775	-0.847	58.140	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.003	0.002	52.065	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.012	0.007	50.578	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.002	0.001	46.106	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.031	-0.018	44.722	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.750	-0.852	40.416	0.007	0.007	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.036	0.005	40.461	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	PRO	0	0.047	0.014	38.033	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.006	0.000	33.325	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.010	-0.010	32.965	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.022	0.022	29.834	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.906	0.973	30.520	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.003	-0.020	30.830	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.979	0.994	34.038	-0.041	-0.041	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.837	0.907	37.118	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.787	-0.888	35.072	0.026	0.026	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.034	0.024	36.034	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.010	0.004	38.014	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.052	0.039	37.991	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.064	0.033	37.178	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.008	-0.036	35.880	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.910	0.949	35.752	0.024	0.024	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.804	-0.906	40.909	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	310	TYR	0	0.041	0.020	41.491	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	HIS	0	0.039	0.027	43.692	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.786	0.879	46.346	0.005	0.005	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.001	0.013	44.291	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	ILE	0	0.013	0.014	46.826	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.866	0.928	49.569	0.013	0.013	0.000	0.000	0.000	0.000
316	A	316	GLN	0	0.021	0.017	51.854	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.029	0.018	52.072	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.043	-0.026	52.796	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.897	-0.933	55.388	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.038	-0.009	54.901	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.064	-0.018	54.645	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	SER	0	0.000	-0.019	57.884	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.872	-0.941	59.893	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.107	-0.070	60.011	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.087	0.056	57.595	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.061	-0.047	52.588	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.006	0.003	48.508	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.031	0.022	45.423	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.026	-0.015	44.429	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	SER	0	0.004	-0.022	40.349	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	331	THR	0	0.008	-0.016	36.706	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	ASN	0	0.088	0.042	33.702	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.035	-0.012	32.541	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.093	0.039	28.032	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	ASN	0	-0.064	-0.026	29.548	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	336	MET	0	-0.066	0.005	30.538	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	337	THR	0	0.054	0.005	32.143	0.002	0.002	0.000	0.000	0.000	0.000
338	A	338	VAL	0	0.133	0.054	34.309	0.003	0.003	0.000	0.000	0.000	0.000
339	A	339	SER	0	0.002	-0.002	37.219	0.003	0.003	0.000	0.000	0.000	0.000
340	A	340	GLN	0	0.004	0.008	34.105	0.002	0.002	0.000	0.000	0.000	0.000
341	A	341	PHE	0	0.021	0.011	38.151	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	LYS	1	1.004	1.008	39.857	0.029	0.029	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.924	0.964	39.901	0.044	0.044	0.000	0.000	0.000	0.000
344	A	344	GLN	0	-0.057	-0.021	41.046	0.003	0.003	0.000	0.000	0.000	0.000
345	A	345	ILE	0	0.058	0.026	43.525	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.799	-0.854	46.228	-0.020	-0.020	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.905	0.963	45.121	0.021	0.021	0.000	0.000	0.000	0.000
348	A	348	GLY	0	-0.018	-0.012	48.305	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	PHE	0	0.044	0.017	49.949	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	GLY	0	-0.007	0.020	52.006	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	LYS	1	0.950	0.954	53.933	0.014	0.014	0.000	0.000	0.000	0.000
352	A	352	GLN	0	0.027	0.035	56.096	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.981	0.980	55.644	0.012	0.012	0.000	0.000	0.000	0.000
354	A	354	HIS	1	0.807	0.882	50.293	0.018	0.018	0.000	0.000	0.000	0.000
355	A	355	THR	0	0.020	0.013	52.848	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	TYR	0	-0.076	-0.080	45.524	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.011	-0.013	49.574	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.799	-0.897	45.069	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.090	-0.047	39.166	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	GLN	0	0.003	0.014	40.668	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	GLN	0	-0.052	-0.057	34.483	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.035	-0.004	30.514	0.004	0.004	0.000	0.000	0.000	0.000
363	A	363	PRO	0	-0.005	0.029	34.497	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	364	SER	0	0.037	-0.009	33.526	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.743	-0.837	31.990	0.020	0.020	0.000	0.000	0.000	0.000
366	A	366	PHE	0	-0.036	-0.009	29.976	0.006	0.006	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.005	0.004	27.231	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.067	0.044	27.278	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	ASN	0	-0.010	0.005	22.106	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	370	VAL	0	0.047	0.008	25.520	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	GLN	0	-0.074	-0.015	24.088	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.903	-0.953	23.361	-0.112	-0.112	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.811	-0.888	25.916	-0.037	-0.037	0.000	0.000	0.000	0.000
374	A	374	SER	0	-0.158	-0.092	25.878	0.009	0.009	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.009	-0.017	25.153	0.010	0.010	0.000	0.000	0.000	0.000
376	A	376	ASN	0	0.017	-0.004	26.984	0.017	0.017	0.000	0.000	0.000	0.000
377	A	377	TYR	0	-0.089	-0.073	28.707	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.010	0.032	31.533	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	LYS	1	0.755	0.871	33.573	0.018	0.018	0.000	0.000	0.000	0.000
380	A	380	VAL	0	0.033	0.014	37.863	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	PHE	0	-0.024	-0.014	41.297	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.031	0.037	44.393	0.003	0.003	0.000	0.000	0.000	0.000
383	A	383	ILE	0	-0.055	-0.037	46.964	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	384	LYS	1	0.937	0.982	50.474	0.008	0.008	0.000	0.000	0.000	0.000
385	A	385	VAL	0	-0.005	0.008	54.263	-0.002	-0.002	0.000	0.000	0.000	0.000

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