FMO DATABASE

FMODB ID: 98YJ2

Calculation Name: 4MY5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MY5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DWM1

Base Structure: X-ray

Registration Date: 2023-09-20

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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6638190.491913
FMO2-HF: Nuclear repulsion	6487153.646183
FMO2-HF: Total energy	-151036.84573
FMO2-MP2: Total energy	-151480.766263

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.
-0.2	1.602	0.006	-0.596	-1.212	0.002

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 : 0.045 / q_NPA : 0.003

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	LEU	0	-0.002	-0.021	3.543	-0.297	1.505	0.006	-0.596	-1.212	0.002
4	A	4	SER	0	0.045	0.007	5.707	0.398	0.398	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.814	0.897	6.105	-0.675	-0.675	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.869	0.919	6.659	0.803	0.803	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.031	0.042	9.379	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.030	0.011	12.590	0.098	0.098	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.990	0.975	13.543	0.252	0.252	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.029	0.029	17.660	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.022	-0.013	15.427	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.077	-0.033	18.637	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.857	0.924	19.600	0.178	0.178	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.041	-0.011	21.318	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.844	-0.904	21.060	-0.283	-0.283	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.079	-0.044	21.647	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.011	0.007	24.110	0.022	0.022	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.114	0.053	27.855	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.009	0.009	30.055	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.841	0.919	25.410	0.209	0.209	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.035	0.001	25.345	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.002	0.005	28.317	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.803	-0.892	30.894	-0.145	-0.145	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.004	0.009	25.572	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.095	-0.047	28.965	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.008	0.003	30.817	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.057	-0.046	29.993	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.930	-0.946	30.882	-0.121	-0.121	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.114	-0.053	33.369	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.011	0.006	36.945	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.925	-0.974	38.705	-0.076	-0.076	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.036	-0.012	37.497	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.030	-0.024	40.899	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.903	0.953	34.542	0.125	0.125	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.017	0.005	41.133	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.021	-0.008	37.150	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.010	0.013	38.504	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.031	0.029	38.384	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.795	-0.904	38.506	-0.121	-0.121	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.018	0.010	41.166	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.797	-0.859	43.600	-0.084	-0.084	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.022	-0.006	45.313	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.014	-0.012	46.086	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.001	-0.011	44.988	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.064	0.036	47.351	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.981	0.975	50.404	0.062	0.062	0.000	0.000	0.000	0.000
47	A	47	HIS	1	0.784	0.854	51.889	0.069	0.069	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.051	0.039	47.363	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.914	0.960	46.119	0.084	0.084	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.856	-0.925	48.348	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.003	0.008	49.798	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.009	-0.003	44.829	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.824	0.898	46.326	0.074	0.074	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.922	0.962	47.954	0.071	0.071	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.004	0.003	45.790	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.067	-0.041	42.913	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.931	-0.965	45.294	-0.079	-0.079	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.089	-0.037	48.190	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.951	-0.963	42.935	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.957	-0.968	44.752	-0.080	-0.080	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.040	-0.027	40.160	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.035	-0.020	41.201	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.027	0.009	35.836	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.014	0.018	40.004	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.008	-0.015	39.334	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.006	-0.006	36.280	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.047	0.027	38.037	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.027	0.032	40.817	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.001	-0.011	42.176	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.026	0.013	45.450	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.045	0.025	48.352	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.008	0.001	43.767	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.869	0.926	44.244	0.091	0.091	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.007	-0.007	47.786	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.016	0.008	50.285	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.002	0.003	47.514	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.026	-0.032	49.552	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.006	-0.005	51.625	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.007	0.003	50.729	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.012	0.000	49.186	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.868	0.948	52.564	0.058	0.058	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.871	-0.927	55.847	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.793	0.895	54.014	0.066	0.066	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.062	-0.075	50.410	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.015	0.010	55.045	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.003	0.013	50.485	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.029	-0.029	54.011	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.076	0.048	47.930	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.041	0.024	50.716	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.007	0.002	48.843	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.916	-0.960	48.010	-0.072	-0.072	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.081	-0.066	45.975	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.808	-0.885	45.748	-0.073	-0.073	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.015	0.004	44.578	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.033	-0.008	38.273	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.015	-0.001	40.113	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.034	0.012	34.970	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.018	0.035	31.020	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.000	-0.013	34.553	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.056	0.019	36.167	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.035	-0.021	33.220	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.737	-0.846	31.020	-0.182	-0.182	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.012	0.000	32.911	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.034	0.030	33.786	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.013	-0.021	29.743	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.018	0.015	30.908	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.017	-0.019	31.927	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.003	-0.003	31.693	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.064	-0.040	27.507	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.068	-0.019	30.133	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.037	-0.019	32.582	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.044	-0.008	30.393	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.890	-0.932	29.325	-0.119	-0.119	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.036	-0.029	25.585	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.017	0.001	27.862	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.779	-0.871	31.028	-0.112	-0.112	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.871	0.928	32.357	0.092	0.092	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.008	-0.003	33.948	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.016	0.015	36.400	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.011	-0.017	36.349	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.011	-0.005	39.834	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.044	0.040	40.991	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.051	-0.033	40.213	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.074	0.010	36.175	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.036	0.014	34.824	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.017	-0.019	31.362	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.049	-0.014	31.139	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.046	-0.063	31.327	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.858	-0.927	29.231	-0.160	-0.160	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.015	0.005	25.889	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.008	0.007	26.133	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.008	0.003	27.380	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.030	0.003	25.249	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.057	-0.027	20.740	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.039	-0.014	23.214	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.052	-0.031	24.987	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.014	0.032	25.545	0.013	0.013	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.840	-0.927	28.663	-0.130	-0.130	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.010	0.005	31.085	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.038	-0.006	33.802	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.783	-0.912	36.893	-0.096	-0.096	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.013	-0.015	38.896	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.765	-0.860	42.679	-0.064	-0.064	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.037	0.002	44.118	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.847	0.897	44.175	0.062	0.062	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.059	-0.022	47.694	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.053	-0.038	50.372	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.916	-0.952	50.196	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.056	-0.047	43.729	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.048	-0.001	47.821	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.027	0.006	46.260	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.052	0.007	49.248	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.015	-0.021	50.921	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.909	-0.949	51.599	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.015	0.024	48.014	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.006	0.002	45.886	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.732	-0.838	46.880	-0.052	-0.052	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.888	-0.923	47.544	-0.052	-0.052	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.033	-0.025	43.409	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.022	-0.028	43.472	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.033	-0.013	43.771	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.810	0.905	42.296	0.058	0.058	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.919	-0.962	37.752	-0.079	-0.079	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.011	0.001	39.314	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.946	-0.983	40.098	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.034	-0.015	35.341	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.043	0.001	36.248	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.801	0.888	34.052	0.114	0.114	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.023	-0.025	37.323	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.019	0.018	39.185	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.004	0.011	35.778	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.023	-0.010	40.497	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.014	-0.001	41.356	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.023	0.016	43.497	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.038	-0.001	46.999	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.068	-0.026	43.556	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.039	0.010	38.558	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.007	0.002	40.298	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.025	-0.024	42.335	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.033	0.033	45.936	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.020	0.015	47.850	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.011	-0.013	49.130	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.015	0.012	47.800	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.009	-0.011	53.464	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.893	0.885	55.954	0.052	0.052	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.021	-0.014	57.296	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.057	0.045	54.421	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.047	0.033	50.933	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.896	0.956	53.442	0.045	0.045	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.000	-0.005	55.690	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.004	0.008	49.681	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.041	0.021	51.201	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.866	-0.921	52.330	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.028	-0.015	49.603	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.016	-0.012	45.954	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.849	0.922	48.613	0.050	0.050	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.723	0.870	50.982	0.050	0.050	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.027	-0.032	45.623	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.022	0.008	43.706	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.002	-0.005	41.579	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.006	0.002	38.487	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.006	-0.003	41.705	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.003	0.000	37.692	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.016	-0.041	41.019	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.831	-0.906	39.518	-0.117	-0.117	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.679	-0.789	42.266	-0.077	-0.077	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.015	-0.007	41.120	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.033	-0.005	41.723	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.031	0.052	46.544	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.788	-0.870	49.590	-0.065	-0.065	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.129	-0.055	47.455	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.051	0.014	51.083	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.029	-0.050	51.208	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	THR	0	0.027	0.014	56.250	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.066	-0.017	58.671	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.924	-0.945	59.857	-0.046	-0.046	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.034	-0.029	56.861	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	HIS	0	-0.063	-0.056	49.117	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.002	0.005	53.940	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.016	-0.004	48.990	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.030	-0.006	47.606	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.008	0.007	48.404	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.832	-0.886	50.151	-0.053	-0.053	0.000	0.000	0.000	0.000
224	A	224	TYR	0	-0.030	-0.026	53.249	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.089	-0.024	48.942	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.039	0.031	49.594	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.922	-0.968	49.044	-0.065	-0.065	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.025	-0.024	45.667	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.046	-0.022	44.674	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.041	-0.012	39.304	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.022	-0.007	42.541	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.024	-0.005	38.496	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.038	0.007	41.664	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.011	-0.015	41.404	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.010	0.019	42.855	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.078	-0.038	40.310	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.826	0.905	39.922	0.116	0.116	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.023	-0.004	45.359	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	HIS	0	0.006	0.008	47.039	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.031	0.018	45.274	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.053	-0.004	43.220	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.009	0.003	40.011	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.009	-0.002	36.461	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	TRP	0	-0.016	0.005	37.432	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.785	0.862	31.334	0.177	0.177	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.011	0.001	37.531	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.050	-0.026	38.732	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.012	-0.013	39.703	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.035	0.026	37.055	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.011	-0.011	41.725	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.034	0.007	43.025	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.116	0.070	45.008	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.009	0.003	45.233	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.025	-0.020	44.372	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.022	0.010	41.599	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	THR	0	-0.005	-0.007	40.548	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.002	0.003	40.279	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.004	-0.009	37.536	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.034	0.021	36.222	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.028	0.007	35.378	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.900	0.961	34.546	0.101	0.101	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.021	-0.009	30.622	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	263	HIS	0	-0.012	-0.023	30.796	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.014	-0.018	31.810	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.046	-0.021	28.173	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.015	0.014	25.551	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.031	-0.011	27.262	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.027	-0.005	29.232	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.028	0.012	31.559	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.017	-0.002	35.105	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.045	0.015	36.562	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	THR	0	0.047	0.024	38.129	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.065	0.034	41.287	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.018	-0.011	39.212	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	GLN	0	0.018	0.002	39.982	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.046	0.012	43.786	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.003	0.004	45.099	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.004	-0.003	44.618	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.029	0.022	46.711	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.791	-0.839	49.630	-0.065	-0.065	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.030	-0.024	48.765	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.013	-0.008	47.458	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.077	-0.050	51.592	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	ASN	0	-0.039	-0.034	54.358	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.007	-0.016	53.726	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.834	0.922	53.874	0.057	0.057	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.850	-0.926	55.359	-0.059	-0.059	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.795	-0.891	52.571	-0.070	-0.070	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.016	0.003	52.104	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.016	0.001	53.277	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.016	0.001	55.744	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	MET	0	-0.044	-0.002	49.494	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.915	0.962	53.261	0.060	0.060	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.835	-0.908	54.435	-0.051	-0.051	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.872	-0.933	53.567	-0.057	-0.057	0.000	0.000	0.000	0.000
296	A	296	TYR	0	-0.014	-0.026	47.462	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.017	0.016	52.996	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.834	0.905	55.926	0.055	0.055	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.687	0.817	48.780	0.074	0.074	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.832	0.905	52.581	0.057	0.057	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.797	-0.894	53.560	-0.051	-0.051	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.059	-0.028	54.429	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.023	-0.030	49.642	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.020	0.010	53.615	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.832	-0.897	55.284	-0.042	-0.042	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.827	0.898	54.894	0.047	0.047	0.000	0.000	0.000	0.000
307	A	307	MET	0	0.014	0.000	48.970	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.912	-0.955	53.936	-0.047	-0.047	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.049	-0.015	56.775	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	MET	0	-0.114	-0.047	52.521	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.923	0.950	54.320	0.036	0.036	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.062	0.032	47.808	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.935	0.976	51.958	0.044	0.044	0.000	0.000	0.000	0.000
314	A	314	ILE	0	0.012	0.004	51.013	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	315	ILE	0	0.007	0.024	47.491	0.002	0.002	0.000	0.000	0.000	0.000
316	A	316	LYS	1	0.841	0.906	51.307	0.052	0.052	0.000	0.000	0.000	0.000
317	A	317	PRO	0	0.019	0.018	50.404	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.800	-0.897	51.977	-0.053	-0.053	0.000	0.000	0.000	0.000
319	A	319	GLY	0	-0.004	-0.008	50.328	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.093	-0.003	48.390	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	PHE	0	0.013	-0.018	42.558	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	TYR	0	-0.025	-0.021	40.803	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	323	ILE	0	0.006	0.009	45.922	0.003	0.003	0.000	0.000	0.000	0.000
324	A	324	PHE	0	0.020	0.018	41.158	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.010	-0.002	46.233	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.918	0.964	46.634	0.053	0.053	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.029	0.001	43.642	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	PRO	0	-0.055	-0.004	48.135	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	VAL	0	0.014	0.005	48.247	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.027	0.012	48.211	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	GLN	0	0.093	0.030	44.523	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.001	-0.014	43.529	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	333	GLN	0	-0.093	-0.058	43.618	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.786	-0.861	37.669	-0.077	-0.077	0.000	0.000	0.000	0.000
335	A	335	SER	0	0.007	-0.033	39.669	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	336	PHE	0	-0.019	-0.025	31.123	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.878	0.914	34.702	0.076	0.076	0.000	0.000	0.000	0.000
338	A	338	PHE	0	0.029	0.024	38.284	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.011	-0.005	39.010	0.002	0.002	0.000	0.000	0.000	0.000
340	A	340	GLN	0	-0.022	-0.024	32.962	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.893	-0.941	38.097	-0.065	-0.065	0.000	0.000	0.000	0.000
342	A	342	PHE	0	-0.045	-0.015	41.242	0.002	0.002	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.006	-0.004	38.787	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.897	0.940	35.998	0.082	0.082	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.861	-0.926	40.809	-0.051	-0.051	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.804	0.895	44.098	0.054	0.054	0.000	0.000	0.000	0.000
347	A	347	ALA	0	0.026	0.031	41.748	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.017	-0.005	42.773	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.007	-0.005	38.301	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	PHE	0	0.008	-0.009	40.367	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	ILE	0	-0.016	-0.011	35.851	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	352	PRO	0	0.009	0.021	35.772	0.005	0.005	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.071	0.018	37.875	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.011	-0.017	35.185	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	ALA	0	-0.083	-0.034	33.746	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	356	PHE	0	-0.027	-0.031	34.387	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.057	0.042	35.040	0.006	0.006	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.887	0.942	34.035	0.104	0.104	0.000	0.000	0.000	0.000
359	A	359	TYR	0	-0.047	-0.031	37.138	0.007	0.007	0.000	0.000	0.000	0.000
360	A	360	GLY	0	0.071	0.031	39.450	0.004	0.004	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.773	-0.856	38.643	-0.078	-0.078	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.042	-0.021	41.001	0.004	0.004	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.034	-0.027	42.684	0.005	0.005	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.022	0.000	42.014	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.898	0.966	38.937	0.109	0.109	0.000	0.000	0.000	0.000
366	A	366	ILE	0	0.011	0.012	42.194	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	367	SER	0	-0.033	-0.038	42.197	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	TYR	0	0.014	-0.008	44.221	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	ALA	0	0.020	0.021	44.007	0.003	0.003	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.002	-0.013	44.657	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	SER	0	0.061	0.039	46.936	0.003	0.003	0.000	0.000	0.000	0.000
372	A	372	MET	0	0.064	0.021	49.872	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.971	-0.978	51.608	-0.061	-0.061	0.000	0.000	0.000	0.000
374	A	374	THR	0	0.031	-0.004	46.878	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	ILE	0	0.016	0.023	48.933	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.918	0.951	50.270	0.052	0.052	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.772	-0.850	49.645	-0.054	-0.054	0.000	0.000	0.000	0.000
378	A	378	ALA	0	0.007	0.008	47.450	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	MET	0	-0.034	-0.012	49.030	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.811	0.894	51.814	0.052	0.052	0.000	0.000	0.000	0.000
381	A	381	ARG	1	0.858	0.906	45.958	0.065	0.065	0.000	0.000	0.000	0.000
382	A	382	LEU	0	0.029	0.010	47.858	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	LYS	1	0.866	0.924	50.021	0.042	0.042	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.827	-0.910	51.906	-0.048	-0.048	0.000	0.000	0.000	0.000
385	A	385	PHE	0	-0.027	-0.005	44.888	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	MET	0	0.000	-0.003	50.128	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.914	-0.946	51.931	-0.038	-0.038	0.000	0.000	0.000	0.000
388	A	388	GLN	0	-0.115	-0.047	47.785	0.002	0.002	0.000	0.000	0.000	0.000
389	A	389	TYR	0	-0.035	-0.011	46.724	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	ALA	0	-0.020	-0.008	53.048	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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