FMO DATABASE

FMODB ID: 3947L

Calculation Name: 4P6B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P6B

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6798816.101993
FMO2-HF: Nuclear repulsion	6645474.470731
FMO2-HF: Total energy	-153341.631262
FMO2-MP2: Total energy	-153779.908559

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:0:SER)

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.
-2.395	-1.267	-0.006	-0.504	-0.618	0.002

Interaction energy analysis for fragmet #1(A:0:SER)

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 : -0.024

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	PRO	0	0.001	0.008	3.842	-1.240	-0.112	-0.006	-0.504	-0.618	0.002
4	A	3	ASP	-1	-0.768	-0.875	6.216	-0.638	-0.638	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.019	-0.031	8.857	0.292	0.292	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.030	0.004	11.190	0.175	0.175	0.000	0.000	0.000	0.000
7	A	6	THR	0	0.014	-0.024	12.547	0.157	0.157	0.000	0.000	0.000	0.000
8	A	7	ASN	0	-0.032	-0.008	13.194	0.118	0.118	0.000	0.000	0.000	0.000
9	A	8	VAL	0	-0.022	-0.001	15.069	0.089	0.089	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.026	0.009	17.085	0.065	0.065	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.892	-0.962	17.348	-0.389	-0.389	0.000	0.000	0.000	0.000
12	A	11	ASN	0	-0.097	-0.049	17.273	0.082	0.082	0.000	0.000	0.000	0.000
13	A	12	TYR	0	-0.049	-0.055	20.873	0.050	0.050	0.000	0.000	0.000	0.000
14	A	13	VAL	0	-0.016	0.003	22.797	0.031	0.031	0.000	0.000	0.000	0.000
15	A	14	ASN	0	-0.044	-0.033	21.233	0.048	0.048	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.083	-0.034	23.020	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.930	-0.950	26.646	-0.175	-0.175	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.053	-0.024	26.130	0.015	0.015	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.023	-0.017	25.582	0.013	0.013	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.036	0.027	27.251	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.050	0.031	25.766	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.070	-0.016	21.133	0.012	0.012	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.809	-0.872	21.046	-0.250	-0.250	0.000	0.000	0.000	0.000
24	A	23	TRP	0	0.005	0.000	14.205	0.039	0.039	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.826	0.896	16.682	0.198	0.198	0.000	0.000	0.000	0.000
26	A	25	ILE	0	-0.012	-0.015	13.034	0.020	0.020	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.738	-0.867	14.639	-0.263	-0.263	0.000	0.000	0.000	0.000
28	A	27	GLN	0	-0.058	-0.054	11.845	0.006	0.006	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.869	-0.922	15.505	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	29	GLY	0	-0.005	0.006	18.310	0.002	0.002	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.879	0.937	16.797	0.112	0.112	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.039	0.024	15.950	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.078	-0.030	10.441	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	33	PHE	0	-0.018	-0.016	6.523	-0.161	-0.161	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.009	-0.014	12.101	0.122	0.122	0.000	0.000	0.000	0.000
36	A	35	GLY	0	0.002	0.006	14.754	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	36	CYS	0	-0.032	-0.018	17.094	0.042	0.042	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.055	0.038	19.758	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.017	0.012	21.658	0.024	0.024	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.092	-0.064	25.289	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.937	0.966	28.417	0.128	0.128	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.759	-0.868	30.856	-0.131	-0.131	0.000	0.000	0.000	0.000
43	A	42	ILE	0	-0.022	-0.022	31.337	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.849	-0.904	33.721	-0.127	-0.127	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.089	-0.068	36.311	0.004	0.004	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.905	0.955	27.844	0.195	0.195	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.014	0.005	32.197	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	47	PHE	0	-0.031	-0.028	28.259	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.032	0.019	24.484	0.013	0.013	0.000	0.000	0.000	0.000
50	A	49	PRO	0	-0.018	0.016	27.753	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.949	0.971	27.211	0.134	0.134	0.000	0.000	0.000	0.000
52	A	51	ASN	0	0.009	-0.012	27.215	0.007	0.007	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.037	0.039	27.644	0.013	0.013	0.000	0.000	0.000	0.000
54	A	53	ILE	0	0.022	0.012	29.073	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	54	TYR	0	-0.095	-0.080	25.816	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.924	0.949	31.317	0.125	0.125	0.000	0.000	0.000	0.000
57	A	56	ILE	0	0.027	0.012	29.753	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	57	TYR	0	0.061	0.023	31.956	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.011	-0.020	32.661	0.004	0.004	0.000	0.000	0.000	0.000
60	A	59	MET	0	-0.051	0.018	26.321	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.056	0.024	31.315	0.001	0.001	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.778	0.897	34.330	0.081	0.081	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.018	0.023	30.142	0.006	0.006	0.000	0.000	0.000	0.000
64	A	63	ILE	0	0.028	0.038	31.296	0.005	0.005	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.026	0.019	34.087	0.006	0.006	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.042	-0.043	35.192	0.006	0.006	0.000	0.000	0.000	0.000
67	A	66	PHE	0	0.014	-0.011	32.400	0.005	0.005	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.052	0.035	35.558	0.005	0.005	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.009	-0.003	38.663	0.004	0.004	0.000	0.000	0.000	0.000
70	A	69	MET	0	-0.044	-0.020	36.379	0.004	0.004	0.000	0.000	0.000	0.000
71	A	70	MET	0	-0.010	0.009	37.398	0.003	0.003	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.003	0.000	39.852	0.003	0.003	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.063	-0.032	41.427	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.866	-0.904	38.942	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.895	0.945	39.122	0.037	0.037	0.000	0.000	0.000	0.000
76	A	75	GLY	0	-0.031	0.000	45.164	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.022	0.003	46.835	0.001	0.001	0.000	0.000	0.000	0.000
78	A	77	PHE	0	-0.012	-0.014	43.910	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.950	0.970	46.081	0.019	0.019	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.073	0.038	41.057	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.008	-0.002	45.187	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.017	-0.011	48.503	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.007	0.004	49.858	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.069	0.018	48.584	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	GLN	0	0.012	0.012	51.661	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	ASN	0	-0.100	-0.068	54.552	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	PHE	0	-0.006	0.005	50.752	0.001	0.001	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.691	-0.814	53.841	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	88	PRO	0	-0.046	-0.035	55.610	0.000	0.000	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.818	0.905	54.055	0.036	0.036	0.000	0.000	0.000	0.000
91	A	90	PHE	0	0.054	0.024	51.450	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.878	0.946	55.649	0.023	0.023	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.072	-0.037	58.560	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	MET	0	0.067	0.063	53.189	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.942	0.966	56.777	0.026	0.026	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.006	0.012	53.148	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	96	ILE	0	-0.004	-0.001	53.550	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.775	-0.895	53.544	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	98	GLN	0	-0.046	-0.042	51.353	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	HIS	0	-0.087	-0.039	54.159	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	ALA	0	-0.052	-0.020	57.329	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	HIS	0	-0.049	-0.022	58.626	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.005	-0.009	58.202	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.860	-0.903	58.035	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	104	PRO	0	-0.062	-0.049	58.768	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.036	0.024	54.901	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	THR	0	-0.061	-0.047	56.005	0.001	0.001	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.025	-0.005	52.684	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.023	-0.014	53.854	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	109	ILE	0	0.049	0.029	48.289	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	THR	0	-0.038	-0.024	47.477	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	ILE	0	0.046	0.020	43.717	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.796	-0.892	41.861	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	113	HIS	0	0.005	0.024	42.400	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.017	-0.005	43.257	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.018	0.020	38.275	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.046	-0.045	38.207	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	117	HIS	0	0.011	0.024	37.860	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	GLN	0	0.017	-0.008	41.190	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.017	-0.006	43.867	0.003	0.003	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.074	0.038	46.020	0.002	0.002	0.000	0.000	0.000	0.000
122	A	121	PHE	0	0.007	0.006	45.685	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	SER	0	0.015	-0.097	44.849	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	TYR	0	0.039	0.013	39.286	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.745	-0.870	44.311	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	125	PHE	0	-0.003	0.002	38.996	0.001	0.001	0.000	0.000	0.000	0.000
127	A	126	SER	0	0.020	0.016	42.739	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	127	LEU	0	0.012	0.005	42.757	0.004	0.004	0.000	0.000	0.000	0.000
129	A	128	GLY	0	-0.041	-0.020	44.819	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	CYM	-1	-0.971	-0.782	46.402	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	130	PRO	0	0.026	0.002	48.170	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ILE	0	0.061	0.003	49.741	0.001	0.001	0.000	0.000	0.000	0.000
133	A	132	SER	0	0.049	0.014	47.322	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	ALA	0	-0.030	-0.027	49.216	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	HIS	0	0.048	0.020	52.034	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	TYR	0	0.019	0.014	47.064	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.851	0.910	47.399	0.055	0.055	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.988	-0.975	50.645	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.032	0.020	52.850	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	GLN	0	-0.012	-0.002	50.441	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.039	-0.019	48.297	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	141	ILE	0	-0.060	-0.042	42.450	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.798	-0.899	45.656	-0.070	-0.070	0.000	0.000	0.000	0.000
144	A	143	ASP	-1	-0.898	-0.947	47.383	-0.052	-0.052	0.000	0.000	0.000	0.000
145	A	144	GLY	0	0.010	-0.009	46.477	0.001	0.001	0.000	0.000	0.000	0.000
146	A	145	GLY	0	0.003	0.003	47.271	0.000	0.000	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.816	0.930	50.215	0.050	0.050	0.000	0.000	0.000	0.000
148	A	147	ASP	-1	-0.691	-0.803	50.019	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.005	0.001	45.934	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.005	-0.030	49.415	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	ASP	-1	-0.901	-0.962	52.555	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	151	MET	0	-0.064	-0.017	46.638	0.001	0.001	0.000	0.000	0.000	0.000
153	A	152	MET	0	0.002	0.003	47.131	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	GLY	0	-0.022	-0.011	52.007	0.001	0.001	0.000	0.000	0.000	0.000
155	A	154	VAL	0	-0.032	-0.008	53.996	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.012	-0.017	48.528	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.046	-0.028	52.710	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.939	-0.958	54.717	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.088	-0.028	52.567	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	PRO	0	-0.068	-0.032	54.733	0.001	0.001	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.022	-0.013	49.980	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	VAL	0	0.005	-0.017	47.495	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	PHE	0	-0.049	-0.019	44.576	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	HIS	0	0.033	0.030	50.572	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	PRO	0	0.005	0.022	48.958	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	GLY	0	-0.031	-0.023	46.446	0.002	0.002	0.000	0.000	0.000	0.000
167	A	166	THR	0	-0.083	-0.058	46.618	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	GLN	0	-0.020	-0.009	44.664	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	TRP	0	0.022	0.012	35.896	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.862	0.887	41.096	0.051	0.051	0.000	0.000	0.000	0.000
171	A	170	TYR	0	0.039	0.027	35.343	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.028	-0.009	39.459	0.001	0.001	0.000	0.000	0.000	0.000
173	A	172	ILE	0	0.039	0.011	40.836	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	173	SER	0	-0.012	-0.015	42.144	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	THR	0	0.038	0.000	38.100	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.746	-0.873	41.324	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.027	0.006	43.843	0.002	0.002	0.000	0.000	0.000	0.000
178	A	177	LEU	0	-0.039	-0.020	40.640	0.002	0.002	0.000	0.000	0.000	0.000
179	A	178	ALA	0	0.039	0.026	42.607	0.002	0.002	0.000	0.000	0.000	0.000
180	A	179	HIS	0	0.042	0.000	44.317	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	ILE	0	-0.036	-0.025	47.571	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	ILE	0	-0.016	-0.008	42.486	0.002	0.002	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.728	-0.805	46.904	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	183	CYS	0	-0.104	-0.046	49.254	0.002	0.002	0.000	0.000	0.000	0.000
185	A	184	ALA	0	-0.083	-0.047	49.191	0.002	0.002	0.000	0.000	0.000	0.000
186	A	185	THR	0	-0.032	-0.036	47.040	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	GLY	0	-0.041	-0.008	50.503	0.001	0.001	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.854	-0.888	47.993	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.799	0.851	46.834	0.050	0.050	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.027	-0.041	42.016	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	ASP	-1	-0.803	-0.886	42.042	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.850	-0.921	42.121	-0.050	-0.050	0.000	0.000	0.000	0.000
193	A	192	LEU	0	-0.076	-0.043	42.982	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.046	-0.028	37.275	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	GLN	0	-0.003	-0.001	37.979	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.824	0.877	39.148	0.040	0.040	0.000	0.000	0.000	0.000
197	A	196	LEU	0	-0.079	-0.048	39.451	0.002	0.002	0.000	0.000	0.000	0.000
198	A	197	ILE	0	-0.007	-0.010	33.607	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	PHE	0	0.014	-0.014	34.185	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.833	-0.906	34.484	-0.067	-0.067	0.000	0.000	0.000	0.000
201	A	200	PRO	0	-0.051	-0.020	34.975	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.056	-0.030	29.431	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.884	-0.918	30.416	-0.095	-0.095	0.000	0.000	0.000	0.000
204	A	203	MET	0	-0.104	-0.033	30.068	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	204	GLN	0	-0.080	-0.067	32.208	0.004	0.004	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.799	-0.875	32.013	-0.112	-0.112	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.092	-0.046	32.181	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.051	0.026	34.532	0.006	0.006	0.000	0.000	0.000	0.000
209	A	208	PHE	0	-0.006	-0.017	37.770	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	209	SER	0	0.007	0.024	40.390	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.053	-0.031	37.353	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	211	PRO	0	0.050	0.035	35.857	0.005	0.005	0.000	0.000	0.000	0.000
213	A	212	LEU	0	0.026	0.004	39.205	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.918	-0.938	36.413	-0.099	-0.099	0.000	0.000	0.000	0.000
215	A	214	GLY	0	0.054	0.024	36.679	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.024	0.004	36.855	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	216	SER	0	-0.079	-0.041	36.997	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.705	0.783	32.241	0.109	0.109	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.025	0.014	32.581	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	219	MET	0	-0.015	0.010	27.643	0.001	0.001	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.868	-0.910	32.512	-0.108	-0.108	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.043	-0.039	32.899	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	222	TYR	0	-0.019	-0.027	32.486	0.004	0.004	0.000	0.000	0.000	0.000
224	A	223	GLY	0	0.051	0.046	34.724	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	224	MET	0	-0.054	-0.043	36.224	0.009	0.009	0.000	0.000	0.000	0.000
226	A	225	ARG	1	0.937	0.955	39.585	0.093	0.093	0.000	0.000	0.000	0.000
227	A	226	SER	0	-0.045	-0.016	39.739	0.003	0.003	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.023	-0.014	37.221	0.003	0.003	0.000	0.000	0.000	0.000
229	A	228	HIS	0	-0.062	-0.023	41.448	0.004	0.004	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.051	0.017	44.947	0.002	0.002	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.085	-0.039	46.494	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	PRO	0	0.007	0.009	44.001	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.005	0.010	41.912	0.002	0.002	0.000	0.000	0.000	0.000
234	A	233	LEU	0	0.002	-0.010	43.124	0.000	0.000	0.000	0.000	0.000	0.000
235	A	234	LYS	1	0.922	0.960	40.887	0.082	0.082	0.000	0.000	0.000	0.000
236	A	235	PRO	0	0.056	0.037	36.370	0.003	0.003	0.000	0.000	0.000	0.000
237	A	236	ALA	0	-0.044	-0.016	38.528	0.003	0.003	0.000	0.000	0.000	0.000
238	A	237	PRO	0	-0.011	-0.020	37.031	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	238	HIS	0	0.038	0.040	29.226	0.010	0.010	0.000	0.000	0.000	0.000
240	A	239	VAL	0	-0.001	-0.013	33.545	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	240	LEU	0	0.010	0.023	29.988	0.006	0.006	0.000	0.000	0.000	0.000
242	A	241	VAL	0	-0.032	-0.011	34.435	0.004	0.004	0.000	0.000	0.000	0.000
243	A	242	PRO	0	0.065	0.038	37.393	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	243	ALA	0	-0.030	-0.013	37.608	0.006	0.006	0.000	0.000	0.000	0.000
245	A	244	ASP	-1	-0.927	-0.971	39.438	-0.077	-0.077	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.020	-0.012	38.519	0.000	0.000	0.000	0.000	0.000	0.000
247	A	246	GLY	0	0.036	0.041	42.613	0.002	0.002	0.000	0.000	0.000	0.000
248	A	247	SER	0	-0.094	-0.049	46.006	0.000	0.000	0.000	0.000	0.000	0.000
249	A	248	SER	0	-0.007	-0.013	42.930	0.000	0.000	0.000	0.000	0.000	0.000
250	A	249	HIS	0	-0.078	-0.045	37.821	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	250	PRO	0	0.037	0.031	41.934	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	251	THR	0	0.009	0.010	40.426	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	252	ASP	-1	-0.957	-0.990	42.511	-0.068	-0.068	0.000	0.000	0.000	0.000
254	A	253	ASP	-1	-0.856	-0.911	45.290	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	254	PRO	0	-0.006	-0.007	46.238	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	255	ASP	-1	-0.846	-0.901	47.771	-0.047	-0.047	0.000	0.000	0.000	0.000
257	A	256	PHE	0	-0.053	-0.006	41.334	0.000	0.000	0.000	0.000	0.000	0.000
258	A	257	ARG	1	0.751	0.828	43.323	0.046	0.046	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.819	0.913	41.720	0.061	0.061	0.000	0.000	0.000	0.000
260	A	259	GLY	0	0.037	-0.002	40.742	0.000	0.000	0.000	0.000	0.000	0.000
261	A	260	GLY	0	-0.084	-0.056	38.312	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	261	HIS	0	-0.053	-0.052	36.950	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	262	GLY	0	0.090	0.038	37.587	0.004	0.004	0.000	0.000	0.000	0.000
264	A	263	LEU	0	-0.026	0.016	34.949	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	TYR	0	-0.037	-0.046	34.430	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	265	SER	0	0.010	-0.021	30.448	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	THR	0	0.018	-0.013	28.213	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	267	LEU	0	0.002	-0.003	20.473	0.004	0.004	0.000	0.000	0.000	0.000
269	A	268	ASP	-1	-0.869	-0.924	24.080	-0.164	-0.164	0.000	0.000	0.000	0.000
270	A	269	ASP	-1	-0.722	-0.808	25.087	-0.115	-0.115	0.000	0.000	0.000	0.000
271	A	270	TYR	0	0.022	-0.037	25.549	0.008	0.008	0.000	0.000	0.000	0.000
272	A	271	MET	0	-0.050	-0.022	18.876	0.004	0.004	0.000	0.000	0.000	0.000
273	A	272	ALA	0	0.012	0.031	23.660	0.008	0.008	0.000	0.000	0.000	0.000
274	A	273	PHE	0	0.028	0.007	26.133	0.012	0.012	0.000	0.000	0.000	0.000
275	A	274	ALA	0	-0.009	-0.022	23.245	0.009	0.009	0.000	0.000	0.000	0.000
276	A	275	ASN	0	-0.037	-0.042	20.842	0.012	0.012	0.000	0.000	0.000	0.000
277	A	276	MET	0	0.003	0.049	23.681	0.014	0.014	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.006	-0.006	26.274	0.012	0.012	0.000	0.000	0.000	0.000
279	A	278	LEU	0	-0.067	-0.028	20.427	0.009	0.009	0.000	0.000	0.000	0.000
280	A	279	SER	0	-0.055	-0.035	24.977	0.010	0.010	0.000	0.000	0.000	0.000
281	A	280	GLY	0	-0.022	0.001	27.872	0.006	0.006	0.000	0.000	0.000	0.000
282	A	281	GLN	0	-0.094	-0.056	29.534	0.003	0.003	0.000	0.000	0.000	0.000
283	A	282	THR	0	0.048	0.002	29.186	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	283	PRO	0	-0.019	-0.013	26.396	0.005	0.005	0.000	0.000	0.000	0.000
285	A	284	GLU	-1	-0.878	-0.924	28.024	-0.056	-0.056	0.000	0.000	0.000	0.000
286	A	285	GLY	0	-0.042	-0.014	30.929	0.006	0.006	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.959	-0.969	32.059	-0.037	-0.037	0.000	0.000	0.000	0.000
288	A	287	THR	0	-0.072	-0.038	33.487	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	288	LEU	0	0.036	0.023	32.753	0.001	0.001	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.030	-0.018	34.164	0.001	0.001	0.000	0.000	0.000	0.000
291	A	290	SER	0	-0.043	-0.042	34.290	0.002	0.002	0.000	0.000	0.000	0.000
292	A	291	PRO	0	0.088	0.018	32.510	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	292	ALA	0	-0.058	-0.020	33.873	0.000	0.000	0.000	0.000	0.000	0.000
294	A	293	VAL	0	0.017	0.004	36.673	0.001	0.001	0.000	0.000	0.000	0.000
295	A	294	LEU	0	0.062	0.044	29.185	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	295	LYS	1	0.964	0.972	32.352	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	296	LEU	0	-0.074	-0.042	33.364	0.000	0.000	0.000	0.000	0.000	0.000
298	A	297	ALA	0	0.019	0.006	33.770	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	298	LEU	0	0.049	0.027	28.122	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	299	ALA	0	-0.059	-0.017	31.142	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	PRO	0	-0.020	-0.018	30.999	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	301	ARG	1	0.799	0.895	33.626	0.030	0.030	0.000	0.000	0.000	0.000
303	A	302	VAL	0	-0.047	-0.011	36.269	0.002	0.002	0.000	0.000	0.000	0.000
304	A	303	HIS	0	0.018	0.007	34.822	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	304	PHE	0	0.025	0.017	34.800	0.000	0.000	0.000	0.000	0.000	0.000
306	A	305	GLY	0	0.032	0.023	37.240	0.003	0.003	0.000	0.000	0.000	0.000
307	A	306	ALA	0	0.031	0.005	37.478	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	307	ARG	1	0.788	0.879	37.363	0.056	0.056	0.000	0.000	0.000	0.000
309	A	308	GLY	0	0.044	0.021	34.490	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	309	MET	0	-0.016	0.019	32.037	0.001	0.001	0.000	0.000	0.000	0.000
311	A	310	ARG	1	0.830	0.903	33.867	0.065	0.065	0.000	0.000	0.000	0.000
312	A	311	ILE	0	-0.006	0.001	33.800	0.005	0.005	0.000	0.000	0.000	0.000
313	A	312	ASN	0	-0.012	-0.015	36.252	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	313	ASP	-1	-0.830	-0.910	38.017	-0.067	-0.067	0.000	0.000	0.000	0.000
315	A	314	GLU	-1	-0.845	-0.903	32.605	-0.103	-0.103	0.000	0.000	0.000	0.000
316	A	315	PRO	0	-0.060	-0.030	30.489	0.006	0.006	0.000	0.000	0.000	0.000
317	A	316	PHE	0	0.049	0.014	28.733	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	317	ALA	0	0.007	-0.005	27.399	0.009	0.009	0.000	0.000	0.000	0.000
319	A	318	GLY	0	0.066	0.021	27.126	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	319	TYR	0	-0.096	-0.077	23.135	0.004	0.004	0.000	0.000	0.000	0.000
321	A	320	SER	0	-0.019	-0.011	29.386	0.004	0.004	0.000	0.000	0.000	0.000
322	A	321	TRP	0	0.000	-0.005	31.410	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	322	ASN	0	0.001	-0.003	29.886	0.003	0.003	0.000	0.000	0.000	0.000
324	A	323	LEU	0	-0.055	-0.039	34.024	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	324	LEU	0	0.029	0.012	30.912	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	325	GLY	0	0.017	0.015	31.083	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	326	ARG	1	0.757	0.896	23.366	0.132	0.132	0.000	0.000	0.000	0.000
328	A	327	VAL	0	0.010	-0.013	27.237	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	328	MET	0	-0.046	0.014	23.157	0.008	0.008	0.000	0.000	0.000	0.000
330	A	329	THR	0	0.004	-0.011	26.242	0.009	0.009	0.000	0.000	0.000	0.000
331	A	330	ASP	-1	-0.889	-0.956	27.296	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	331	VAL	0	0.014	-0.007	20.771	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	332	GLY	0	-0.039	-0.007	23.762	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	333	ALA	0	-0.027	-0.009	25.611	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	334	ALA	0	-0.050	-0.017	23.139	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	335	ALA	0	-0.017	-0.008	24.382	0.001	0.001	0.000	0.000	0.000	0.000
337	A	336	TYR	0	-0.017	-0.011	19.931	-0.020	-0.020	0.000	0.000	0.000	0.000
338	A	337	ALA	0	-0.008	0.007	15.875	0.024	0.024	0.000	0.000	0.000	0.000
339	A	338	THR	0	0.046	-0.013	17.920	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	339	HIS	1	0.803	0.881	14.556	0.017	0.017	0.000	0.000	0.000	0.000
341	A	340	LEU	0	0.018	0.007	19.977	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	341	GLY	0	-0.014	-0.008	23.004	0.008	0.008	0.000	0.000	0.000	0.000
343	A	342	GLU	-1	-0.746	-0.799	20.369	-0.117	-0.117	0.000	0.000	0.000	0.000
344	A	343	PHE	0	0.019	0.004	22.819	0.002	0.002	0.000	0.000	0.000	0.000
345	A	344	GLY	0	0.037	0.023	24.268	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	345	TRP	0	-0.025	-0.019	26.463	0.008	0.008	0.000	0.000	0.000	0.000
347	A	346	SER	0	0.050	0.007	26.662	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	347	GLY	0	-0.002	0.026	28.594	0.013	0.013	0.000	0.000	0.000	0.000
349	A	348	ALA	0	-0.014	-0.017	30.601	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	349	ALA	0	-0.010	0.006	31.888	0.000	0.000	0.000	0.000	0.000	0.000
351	A	350	ALA	0	0.024	0.009	27.327	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	351	THR	0	0.009	0.020	26.139	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	352	TYR	0	-0.016	-0.042	21.301	0.015	0.015	0.000	0.000	0.000	0.000
354	A	353	PHE	0	0.029	0.021	22.309	-0.015	-0.015	0.000	0.000	0.000	0.000
355	A	354	TRP	0	-0.027	-0.026	15.511	0.005	0.005	0.000	0.000	0.000	0.000
356	A	355	VAL	0	0.067	0.044	21.070	-0.012	-0.012	0.000	0.000	0.000	0.000
357	A	356	ASP	-1	-0.738	-0.855	16.996	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	357	PRO	0	0.054	0.017	19.110	0.010	0.010	0.000	0.000	0.000	0.000
359	A	358	THR	0	-0.115	-0.069	18.570	0.021	0.021	0.000	0.000	0.000	0.000
360	A	359	LYS	1	0.846	0.925	11.968	-0.230	-0.230	0.000	0.000	0.000	0.000
361	A	360	ASN	0	-0.006	-0.005	15.817	-0.017	-0.017	0.000	0.000	0.000	0.000
362	A	361	MET	0	0.004	0.029	13.429	-0.034	-0.034	0.000	0.000	0.000	0.000
363	A	362	THR	0	0.029	0.012	17.041	0.006	0.006	0.000	0.000	0.000	0.000
364	A	363	GLY	0	0.028	0.010	17.240	-0.035	-0.035	0.000	0.000	0.000	0.000
365	A	364	CYS	0	-0.056	-0.023	18.496	0.032	0.032	0.000	0.000	0.000	0.000
366	A	365	VAL	0	-0.004	0.002	19.267	-0.033	-0.033	0.000	0.000	0.000	0.000
367	A	366	MET	0	-0.003	-0.005	21.638	0.030	0.030	0.000	0.000	0.000	0.000
368	A	367	THR	0	0.022	-0.015	24.466	-0.014	-0.014	0.000	0.000	0.000	0.000
369	A	368	GLN	0	-0.004	0.003	26.788	0.024	0.024	0.000	0.000	0.000	0.000
370	A	369	PHE	0	-0.015	-0.013	29.974	0.002	0.002	0.000	0.000	0.000	0.000
371	A	370	LEU	0	-0.019	-0.004	31.584	0.000	0.000	0.000	0.000	0.000	0.000
372	A	371	GLY	0	0.012	-0.003	34.264	0.002	0.002	0.000	0.000	0.000	0.000
373	A	372	SER	0	-0.036	-0.018	28.205	0.000	0.000	0.000	0.000	0.000	0.000
374	A	373	GLN	0	-0.035	-0.043	31.149	0.010	0.010	0.000	0.000	0.000	0.000
375	A	374	HIS	0	0.005	-0.005	25.843	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	375	PRO	0	0.015	0.026	24.113	0.002	0.002	0.000	0.000	0.000	0.000
377	A	376	ILE	0	0.083	0.033	21.595	-0.014	-0.014	0.000	0.000	0.000	0.000
378	A	377	GLY	0	-0.001	-0.008	21.004	-0.025	-0.025	0.000	0.000	0.000	0.000
379	A	378	SER	0	0.032	0.013	20.475	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	379	ASP	-1	-0.843	-0.895	19.049	-0.302	-0.302	0.000	0.000	0.000	0.000
381	A	380	MET	0	-0.030	-0.010	16.550	-0.071	-0.071	0.000	0.000	0.000	0.000
382	A	381	GLN	0	0.010	0.006	15.571	-0.033	-0.033	0.000	0.000	0.000	0.000
383	A	382	ALA	0	-0.023	-0.014	15.373	0.002	0.002	0.000	0.000	0.000	0.000
384	A	383	ALA	0	0.018	0.016	12.697	-0.015	-0.015	0.000	0.000	0.000	0.000
385	A	384	ALA	0	0.065	0.018	11.037	-0.092	-0.092	0.000	0.000	0.000	0.000
386	A	385	MET	0	-0.088	-0.035	10.932	0.069	0.069	0.000	0.000	0.000	0.000
387	A	386	SER	0	-0.097	-0.052	10.492	0.141	0.141	0.000	0.000	0.000	0.000
388	A	387	MET	0	-0.085	-0.010	6.772	0.078	0.078	0.000	0.000	0.000	0.000
389	A	388	LEU	0	0.036	0.033	6.401	0.242	0.242	0.000	0.000	0.000	0.000
390	A	389	GLY	0	-0.057	-0.018	8.229	0.021	0.021	0.000	0.000	0.000	0.000

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