FMO DATABASE

FMODB ID: JLR29

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6795221.717512
FMO2-HF: Nuclear repulsion	6641880.752778
FMO2-HF: Total energy	-153340.964734
FMO2-MP2: Total energy	-153779.271759

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.
-2.26	-1.153	-0.007	-0.499	-0.602	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 : -0.007 / q_NPA : -0.022

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	PRO	0	-0.002	0.005	3.842	-1.248	-0.141	-0.007	-0.499	-0.602	0.002
4	A	3	ASP	-1	-0.776	-0.883	6.197	-0.582	-0.582	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.021	-0.031	8.868	0.267	0.267	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.027	0.007	11.209	0.164	0.164	0.000	0.000	0.000	0.000
7	A	6	THR	0	0.017	-0.017	12.560	0.145	0.145	0.000	0.000	0.000	0.000
8	A	7	ASN	0	-0.039	-0.008	13.146	0.109	0.109	0.000	0.000	0.000	0.000
9	A	8	VAL	0	-0.034	-0.009	15.050	0.084	0.084	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.024	0.004	17.100	0.062	0.062	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.910	-0.968	17.108	-0.397	-0.397	0.000	0.000	0.000	0.000
12	A	11	ASN	0	-0.046	-0.017	17.549	0.056	0.056	0.000	0.000	0.000	0.000
13	A	12	TYR	0	-0.061	-0.072	20.865	0.050	0.050	0.000	0.000	0.000	0.000
14	A	13	VAL	0	-0.025	-0.002	22.809	0.030	0.030	0.000	0.000	0.000	0.000
15	A	14	ASN	0	-0.030	-0.027	21.221	0.043	0.043	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.086	-0.035	23.224	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.922	-0.945	26.762	-0.174	-0.174	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.059	-0.027	26.039	0.015	0.015	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.014	-0.010	25.605	0.013	0.013	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.037	0.027	27.263	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.046	0.031	25.775	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.068	-0.020	21.040	0.011	0.011	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.818	-0.888	21.057	-0.230	-0.230	0.000	0.000	0.000	0.000
24	A	23	TRP	0	0.009	0.002	13.995	0.041	0.041	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.820	0.904	16.684	0.170	0.170	0.000	0.000	0.000	0.000
26	A	25	ILE	0	-0.007	-0.011	13.010	0.018	0.018	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.728	-0.858	14.647	-0.221	-0.221	0.000	0.000	0.000	0.000
28	A	27	GLN	0	-0.066	-0.050	12.004	0.011	0.011	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.858	-0.912	15.513	0.014	0.014	0.000	0.000	0.000	0.000
30	A	29	GLY	0	-0.016	0.003	18.316	0.001	0.001	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.889	0.940	16.875	0.089	0.089	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.026	0.018	15.953	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.063	-0.022	10.418	0.000	0.000	0.000	0.000	0.000	0.000
34	A	33	PHE	0	-0.022	-0.016	7.014	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.009	-0.016	12.106	0.115	0.115	0.000	0.000	0.000	0.000
36	A	35	GLY	0	0.000	0.006	14.756	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	36	CYS	0	-0.044	-0.017	17.098	0.048	0.048	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.070	0.039	19.762	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.013	0.012	21.664	0.023	0.023	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.097	-0.066	25.296	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.948	0.969	28.423	0.119	0.119	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.755	-0.868	30.863	-0.124	-0.124	0.000	0.000	0.000	0.000
43	A	42	ILE	0	-0.035	-0.032	31.331	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.854	-0.914	33.729	-0.121	-0.121	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.085	-0.060	36.438	0.003	0.003	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.893	0.949	27.884	0.185	0.185	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.016	0.000	32.199	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	47	PHE	0	-0.019	-0.020	28.226	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.038	0.017	24.563	0.013	0.013	0.000	0.000	0.000	0.000
50	A	49	PRO	0	-0.021	0.012	27.754	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.929	0.963	27.210	0.121	0.121	0.000	0.000	0.000	0.000
52	A	51	ASN	0	0.024	-0.003	27.206	0.012	0.012	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.063	0.052	27.681	0.012	0.012	0.000	0.000	0.000	0.000
54	A	53	ILE	0	0.009	0.008	29.080	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	54	TYR	0	-0.092	-0.069	25.823	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.925	0.952	31.328	0.116	0.116	0.000	0.000	0.000	0.000
57	A	56	ILE	0	0.014	0.007	29.843	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	57	TYR	0	0.052	0.021	31.971	0.002	0.002	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.012	-0.028	32.653	0.004	0.004	0.000	0.000	0.000	0.000
60	A	59	MET	0	-0.043	0.027	26.465	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.060	0.031	31.332	0.002	0.002	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.774	0.888	34.349	0.077	0.077	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.010	0.020	30.178	0.006	0.006	0.000	0.000	0.000	0.000
64	A	63	ILE	0	0.037	0.041	31.397	0.005	0.005	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.028	0.019	34.102	0.005	0.005	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.039	-0.042	35.200	0.005	0.005	0.000	0.000	0.000	0.000
67	A	66	PHE	0	0.016	-0.007	32.403	0.005	0.005	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.054	0.037	35.573	0.004	0.004	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.007	-0.004	38.676	0.004	0.004	0.000	0.000	0.000	0.000
70	A	69	MET	0	-0.040	-0.020	36.342	0.004	0.004	0.000	0.000	0.000	0.000
71	A	70	MET	0	-0.004	0.014	37.401	0.003	0.003	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.005	-0.003	39.865	0.003	0.003	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.064	-0.031	41.456	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.874	-0.916	39.036	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.913	0.954	39.713	0.030	0.030	0.000	0.000	0.000	0.000
76	A	75	GLY	0	-0.034	-0.003	45.177	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.024	0.002	46.860	0.001	0.001	0.000	0.000	0.000	0.000
78	A	77	PHE	0	-0.017	-0.014	43.965	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.953	0.969	46.093	0.016	0.016	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.074	0.036	41.082	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.005	-0.005	45.206	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.007	-0.005	48.523	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.011	0.006	49.877	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.079	0.022	48.580	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	GLN	0	0.026	0.016	51.679	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	85	ASN	0	-0.109	-0.066	54.557	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	PHE	0	-0.017	-0.004	50.996	0.001	0.001	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.681	-0.824	53.883	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	88	PRO	0	-0.048	-0.030	55.628	0.000	0.000	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.842	0.918	54.522	0.033	0.033	0.000	0.000	0.000	0.000
91	A	90	PHE	0	0.054	0.024	51.425	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.889	0.950	55.669	0.021	0.021	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.079	-0.039	58.580	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	MET	0	0.069	0.064	53.026	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.948	0.968	56.785	0.025	0.025	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.007	0.012	53.245	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	96	ILE	0	0.000	0.000	53.516	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.787	-0.893	53.568	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	98	GLN	0	-0.044	-0.047	51.387	0.001	0.001	0.000	0.000	0.000	0.000
100	A	99	HIS	0	-0.080	-0.035	54.184	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	ALA	0	-0.047	-0.017	57.354	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	HIS	0	-0.052	-0.022	58.648	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.005	-0.008	58.226	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.870	-0.908	58.080	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	104	PRO	0	-0.062	-0.049	58.791	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.049	0.032	54.946	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	THR	0	-0.067	-0.047	56.052	0.001	0.001	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.019	-0.002	52.688	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.030	-0.018	53.876	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	109	ILE	0	0.054	0.033	48.284	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	THR	0	-0.036	-0.013	47.327	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	ILE	0	0.053	0.022	43.718	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.822	-0.912	41.942	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	113	HIS	0	-0.004	0.003	42.421	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.006	0.004	43.279	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.020	0.026	38.255	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.041	-0.026	38.228	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	117	HIS	0	0.033	0.041	37.511	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	GLN	0	0.008	-0.013	41.212	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.018	-0.006	43.890	0.002	0.002	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.080	0.039	46.043	0.002	0.002	0.000	0.000	0.000	0.000
122	A	121	PHE	0	0.006	0.008	45.623	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	SER	0	0.020	-0.073	44.873	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	TYR	0	0.052	0.021	39.152	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.741	-0.873	44.332	-0.055	-0.055	0.000	0.000	0.000	0.000
126	A	125	PHE	0	-0.008	-0.001	39.138	0.001	0.001	0.000	0.000	0.000	0.000
127	A	126	SER	0	-0.022	0.004	42.764	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	LEU	0	0.037	0.011	42.968	0.004	0.004	0.000	0.000	0.000	0.000
129	A	128	GLY	0	-0.044	-0.020	44.842	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	CYM	-1	-0.964	-0.811	46.417	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	130	PRO	0	0.016	-0.005	48.194	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ILE	0	0.061	0.000	49.669	0.001	0.001	0.000	0.000	0.000	0.000
133	A	132	SER	0	0.041	0.002	47.316	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	ALA	0	-0.032	-0.026	49.238	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	HIS	0	0.042	0.014	52.056	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	TYR	0	0.026	0.022	46.854	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.856	0.918	47.531	0.053	0.053	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.984	-0.972	50.666	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.031	0.020	52.872	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	GLN	0	-0.027	-0.008	50.469	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.042	-0.017	48.335	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	ILE	0	-0.067	-0.046	42.663	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.838	-0.914	45.674	-0.066	-0.066	0.000	0.000	0.000	0.000
144	A	143	ASP	-1	-0.898	-0.952	47.401	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	144	GLY	0	-0.004	-0.016	46.489	0.001	0.001	0.000	0.000	0.000	0.000
146	A	145	GLY	0	0.006	0.007	47.286	0.000	0.000	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.847	0.945	50.229	0.047	0.047	0.000	0.000	0.000	0.000
148	A	147	ASP	-1	-0.699	-0.845	50.034	-0.043	-0.043	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.010	-0.001	46.102	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	THR	0	0.004	-0.001	49.430	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	ASP	-1	-0.896	-0.958	52.571	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	151	MET	0	-0.057	-0.017	46.790	0.001	0.001	0.000	0.000	0.000	0.000
153	A	152	MET	0	-0.001	-0.003	47.465	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	GLY	0	-0.028	-0.010	52.025	0.001	0.001	0.000	0.000	0.000	0.000
155	A	154	VAL	0	-0.024	-0.004	53.997	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.026	-0.020	48.606	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.038	-0.026	52.730	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.939	-0.957	54.737	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.092	-0.033	52.620	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	PRO	0	-0.063	-0.026	54.755	0.001	0.001	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.034	-0.019	49.975	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	VAL	0	0.008	-0.014	47.473	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	PHE	0	-0.052	-0.021	44.696	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	HIS	0	0.014	0.013	50.596	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	PRO	0	0.009	0.022	48.981	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	GLY	0	-0.031	-0.025	46.469	0.002	0.002	0.000	0.000	0.000	0.000
167	A	166	THR	0	-0.083	-0.053	46.642	0.000	0.000	0.000	0.000	0.000	0.000
168	A	167	GLN	0	-0.014	-0.008	44.693	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	TRP	0	0.020	0.012	35.783	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.869	0.908	41.118	0.049	0.049	0.000	0.000	0.000	0.000
171	A	170	TYR	0	0.028	0.026	35.107	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.026	-0.021	39.482	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	ILE	0	0.053	0.020	40.857	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	173	SER	0	-0.029	-0.030	41.945	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	THR	0	0.019	-0.006	38.112	0.001	0.001	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.782	-0.890	41.343	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.015	0.003	43.861	0.002	0.002	0.000	0.000	0.000	0.000
178	A	177	LEU	0	-0.049	-0.024	40.532	0.002	0.002	0.000	0.000	0.000	0.000
179	A	178	ALA	0	0.044	0.024	42.625	0.002	0.002	0.000	0.000	0.000	0.000
180	A	179	HIS	0	0.029	-0.007	44.333	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	ILE	0	-0.039	-0.030	47.555	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	ILE	0	-0.023	-0.013	42.446	0.002	0.002	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.729	-0.813	46.919	-0.040	-0.040	0.000	0.000	0.000	0.000
184	A	183	CYS	0	-0.095	-0.037	49.268	0.002	0.002	0.000	0.000	0.000	0.000
185	A	184	ALA	0	-0.082	-0.046	49.224	0.002	0.002	0.000	0.000	0.000	0.000
186	A	185	THR	0	-0.036	-0.030	47.063	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	GLY	0	-0.037	-0.007	50.516	0.001	0.001	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.879	-0.917	48.030	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.797	0.856	46.984	0.045	0.045	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.020	-0.040	41.969	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	ASP	-1	-0.792	-0.887	42.055	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.862	-0.926	42.131	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	192	LEU	0	-0.084	-0.046	43.009	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.047	-0.029	37.319	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	GLN	0	-0.007	0.003	38.076	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.854	0.908	39.155	0.034	0.034	0.000	0.000	0.000	0.000
197	A	196	LEU	0	-0.088	-0.054	39.460	0.002	0.002	0.000	0.000	0.000	0.000
198	A	197	ILE	0	-0.007	-0.010	33.567	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	PHE	0	0.013	-0.013	34.192	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.833	-0.909	34.490	-0.057	-0.057	0.000	0.000	0.000	0.000
201	A	200	PRO	0	-0.057	-0.021	34.990	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.052	-0.030	29.448	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.918	-0.951	30.421	-0.083	-0.083	0.000	0.000	0.000	0.000
204	A	203	MET	0	-0.102	-0.030	30.027	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	204	GLN	0	-0.055	-0.037	32.214	0.005	0.005	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.842	-0.921	32.003	-0.100	-0.100	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.094	-0.058	32.231	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.048	0.024	34.541	0.006	0.006	0.000	0.000	0.000	0.000
209	A	208	PHE	0	-0.015	-0.022	37.780	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	209	SER	0	-0.004	0.020	40.402	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.038	-0.026	37.382	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	211	PRO	0	0.064	0.041	35.873	0.004	0.004	0.000	0.000	0.000	0.000
213	A	212	LEU	0	0.026	0.003	39.210	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.929	-0.941	36.876	-0.087	-0.087	0.000	0.000	0.000	0.000
215	A	214	GLY	0	0.040	0.013	36.683	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.031	0.007	36.861	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	216	SER	0	-0.083	-0.043	37.084	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.745	0.831	32.053	0.099	0.099	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.029	0.013	32.587	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	219	MET	0	-0.026	0.003	27.519	0.000	0.000	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.878	-0.919	32.521	-0.102	-0.102	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.044	-0.036	32.911	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	222	TYR	0	-0.006	-0.008	32.525	0.003	0.003	0.000	0.000	0.000	0.000
224	A	223	GLY	0	0.049	0.043	34.740	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	224	MET	0	-0.053	-0.045	36.240	0.009	0.009	0.000	0.000	0.000	0.000
226	A	225	ARG	1	0.920	0.946	39.603	0.090	0.090	0.000	0.000	0.000	0.000
227	A	226	SER	0	-0.051	-0.020	39.812	0.003	0.003	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.000	0.001	37.361	0.003	0.003	0.000	0.000	0.000	0.000
229	A	228	HIS	0	-0.059	-0.026	41.608	0.004	0.004	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.046	0.016	44.981	0.001	0.001	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.090	-0.044	46.515	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	PRO	0	0.017	0.013	44.133	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.005	0.009	41.933	0.002	0.002	0.000	0.000	0.000	0.000
234	A	233	LEU	0	-0.002	-0.014	43.147	0.000	0.000	0.000	0.000	0.000	0.000
235	A	234	LYS	1	0.926	0.961	40.913	0.080	0.080	0.000	0.000	0.000	0.000
236	A	235	PRO	0	0.044	0.032	36.412	0.003	0.003	0.000	0.000	0.000	0.000
237	A	236	ALA	0	-0.032	-0.012	38.551	0.002	0.002	0.000	0.000	0.000	0.000
238	A	237	PRO	0	-0.014	-0.021	37.063	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	238	HIS	0	0.030	0.025	29.619	0.011	0.011	0.000	0.000	0.000	0.000
240	A	239	VAL	0	0.006	-0.008	33.563	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	240	LEU	0	0.002	0.016	30.073	0.006	0.006	0.000	0.000	0.000	0.000
242	A	241	VAL	0	-0.032	-0.007	34.450	0.004	0.004	0.000	0.000	0.000	0.000
243	A	242	PRO	0	0.072	0.041	37.408	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	243	ALA	0	-0.025	-0.012	37.648	0.006	0.006	0.000	0.000	0.000	0.000
245	A	244	ASP	-1	-0.930	-0.971	39.452	-0.073	-0.073	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.022	-0.017	38.524	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	246	GLY	0	0.052	0.050	42.628	0.002	0.002	0.000	0.000	0.000	0.000
248	A	247	SER	0	-0.054	-0.030	46.020	0.000	0.000	0.000	0.000	0.000	0.000
249	A	248	SER	0	-0.024	-0.018	42.932	0.000	0.000	0.000	0.000	0.000	0.000
250	A	249	HIS	0	-0.055	-0.030	37.886	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	250	PRO	0	0.033	0.025	41.946	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	251	THR	0	-0.002	0.001	40.422	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	252	ASP	-1	-0.967	-0.994	42.521	-0.061	-0.061	0.000	0.000	0.000	0.000
254	A	253	ASP	-1	-0.844	-0.906	45.299	-0.050	-0.050	0.000	0.000	0.000	0.000
255	A	254	PRO	0	-0.008	-0.008	46.249	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	255	ASP	-1	-0.837	-0.895	47.781	-0.042	-0.042	0.000	0.000	0.000	0.000
257	A	256	PHE	0	-0.058	-0.007	41.339	0.000	0.000	0.000	0.000	0.000	0.000
258	A	257	ARG	1	0.736	0.837	43.336	0.042	0.042	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.817	0.909	41.708	0.056	0.056	0.000	0.000	0.000	0.000
260	A	259	GLY	0	0.039	0.000	40.774	0.000	0.000	0.000	0.000	0.000	0.000
261	A	260	GLY	0	-0.065	-0.046	38.330	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	261	HIS	0	-0.040	-0.050	36.970	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	262	GLY	0	0.086	0.042	37.628	0.004	0.004	0.000	0.000	0.000	0.000
264	A	263	LEU	0	-0.018	0.019	34.828	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	TYR	0	-0.033	-0.042	34.442	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	265	SER	0	0.020	-0.012	30.414	0.002	0.002	0.000	0.000	0.000	0.000
267	A	266	THR	0	0.060	0.033	28.057	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	267	LEU	0	0.000	-0.007	20.385	0.004	0.004	0.000	0.000	0.000	0.000
269	A	268	ASP	-1	-0.914	-0.963	24.086	-0.144	-0.144	0.000	0.000	0.000	0.000
270	A	269	ASP	-1	-0.701	-0.828	25.093	-0.097	-0.097	0.000	0.000	0.000	0.000
271	A	270	TYR	0	0.001	-0.042	25.615	0.007	0.007	0.000	0.000	0.000	0.000
272	A	271	MET	0	-0.044	-0.024	18.803	0.003	0.003	0.000	0.000	0.000	0.000
273	A	272	ALA	0	0.016	0.035	23.670	0.008	0.008	0.000	0.000	0.000	0.000
274	A	273	PHE	0	0.027	0.008	26.140	0.011	0.011	0.000	0.000	0.000	0.000
275	A	274	ALA	0	-0.011	-0.023	23.259	0.009	0.009	0.000	0.000	0.000	0.000
276	A	275	ASN	0	-0.016	-0.028	20.795	0.013	0.013	0.000	0.000	0.000	0.000
277	A	276	MET	0	-0.001	0.046	23.691	0.014	0.014	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.012	-0.010	26.209	0.011	0.011	0.000	0.000	0.000	0.000
279	A	278	LEU	0	-0.063	-0.028	20.457	0.008	0.008	0.000	0.000	0.000	0.000
280	A	279	SER	0	-0.060	-0.035	24.990	0.009	0.009	0.000	0.000	0.000	0.000
281	A	280	GLY	0	-0.023	0.000	27.883	0.005	0.005	0.000	0.000	0.000	0.000
282	A	281	GLN	0	-0.064	-0.042	29.547	0.001	0.001	0.000	0.000	0.000	0.000
283	A	282	THR	0	0.051	0.019	29.194	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	283	PRO	0	-0.012	-0.013	26.429	0.005	0.005	0.000	0.000	0.000	0.000
285	A	284	GLU	-1	-0.890	-0.942	28.027	-0.042	-0.042	0.000	0.000	0.000	0.000
286	A	285	GLY	0	-0.045	-0.013	30.926	0.006	0.006	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.953	-0.966	32.062	-0.030	-0.030	0.000	0.000	0.000	0.000
288	A	287	THR	0	-0.085	-0.047	33.494	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	288	LEU	0	0.025	0.017	32.823	0.000	0.000	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.029	-0.017	34.155	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	SER	0	-0.043	-0.033	34.301	0.002	0.002	0.000	0.000	0.000	0.000
292	A	291	PRO	0	0.083	0.017	32.668	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	292	ALA	0	-0.054	-0.019	33.886	0.000	0.000	0.000	0.000	0.000	0.000
294	A	293	VAL	0	0.017	0.005	36.687	0.000	0.000	0.000	0.000	0.000	0.000
295	A	294	LEU	0	0.063	0.046	29.176	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	295	LYS	1	0.962	0.970	32.370	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	296	LEU	0	-0.076	-0.045	33.381	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	297	ALA	0	0.017	-0.001	33.782	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	298	LEU	0	0.050	0.027	28.120	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	299	ALA	0	-0.058	-0.018	31.163	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	PRO	0	-0.026	-0.019	31.086	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	301	ARG	1	0.822	0.920	33.649	0.026	0.026	0.000	0.000	0.000	0.000
303	A	302	VAL	0	-0.042	-0.006	36.287	0.002	0.002	0.000	0.000	0.000	0.000
304	A	303	HIS	0	0.033	0.010	34.758	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	304	PHE	0	0.022	0.012	34.826	0.000	0.000	0.000	0.000	0.000	0.000
306	A	305	GLY	0	0.032	0.023	37.267	0.003	0.003	0.000	0.000	0.000	0.000
307	A	306	ALA	0	0.038	0.010	37.505	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	307	ARG	1	0.807	0.897	37.452	0.057	0.057	0.000	0.000	0.000	0.000
309	A	308	GLY	0	0.062	0.035	34.517	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	309	MET	0	-0.008	0.025	31.818	0.002	0.002	0.000	0.000	0.000	0.000
311	A	310	ARG	1	0.812	0.885	33.893	0.065	0.065	0.000	0.000	0.000	0.000
312	A	311	ILE	0	-0.003	0.000	33.750	0.005	0.005	0.000	0.000	0.000	0.000
313	A	312	ASN	0	0.018	0.000	36.276	0.000	0.000	0.000	0.000	0.000	0.000
314	A	313	ASP	-1	-0.859	-0.927	38.042	-0.069	-0.069	0.000	0.000	0.000	0.000
315	A	314	GLU	-1	-0.869	-0.915	32.673	-0.102	-0.102	0.000	0.000	0.000	0.000
316	A	315	PRO	0	-0.056	-0.029	30.464	0.006	0.006	0.000	0.000	0.000	0.000
317	A	316	PHE	0	0.046	0.013	28.832	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	317	ALA	0	0.008	-0.005	27.409	0.009	0.009	0.000	0.000	0.000	0.000
319	A	318	GLY	0	0.065	0.020	27.153	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	319	TYR	0	-0.101	-0.076	23.172	0.004	0.004	0.000	0.000	0.000	0.000
321	A	320	SER	0	-0.019	-0.017	29.412	0.003	0.003	0.000	0.000	0.000	0.000
322	A	321	TRP	0	0.002	0.001	31.434	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	322	ASN	0	0.001	-0.003	29.876	0.002	0.002	0.000	0.000	0.000	0.000
324	A	323	LEU	0	-0.064	-0.044	34.045	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	324	LEU	0	0.030	0.010	30.722	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	325	GLY	0	0.016	0.009	31.100	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	326	ARG	1	0.768	0.912	23.504	0.120	0.120	0.000	0.000	0.000	0.000
328	A	327	VAL	0	0.007	-0.013	27.164	0.000	0.000	0.000	0.000	0.000	0.000
329	A	328	MET	0	-0.040	0.016	23.137	0.007	0.007	0.000	0.000	0.000	0.000
330	A	329	THR	0	-0.004	-0.009	26.267	0.009	0.009	0.000	0.000	0.000	0.000
331	A	330	ASP	-1	-0.895	-0.960	27.327	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	331	VAL	0	0.030	0.000	20.923	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	332	GLY	0	-0.047	-0.011	23.816	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	333	ALA	0	-0.027	-0.009	25.665	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	334	ALA	0	-0.048	-0.017	23.142	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	335	ALA	0	-0.017	-0.009	24.417	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	336	TYR	0	-0.022	-0.019	19.900	-0.020	-0.020	0.000	0.000	0.000	0.000
338	A	337	ALA	0	-0.009	0.010	15.877	0.024	0.024	0.000	0.000	0.000	0.000
339	A	338	THR	0	0.051	-0.007	17.947	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	339	HIS	1	0.808	0.879	14.581	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	340	LEU	0	0.009	0.003	20.002	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	341	GLY	0	-0.020	-0.010	23.027	0.009	0.009	0.000	0.000	0.000	0.000
343	A	342	GLU	-1	-0.745	-0.806	20.486	-0.104	-0.104	0.000	0.000	0.000	0.000
344	A	343	PHE	0	0.019	0.004	22.841	0.000	0.000	0.000	0.000	0.000	0.000
345	A	344	GLY	0	0.039	0.024	24.288	-0.010	-0.010	0.000	0.000	0.000	0.000
346	A	345	TRP	0	-0.014	-0.026	26.483	0.006	0.006	0.000	0.000	0.000	0.000
347	A	346	SER	0	-0.005	-0.010	26.682	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	347	GLY	0	0.035	0.038	28.614	0.012	0.012	0.000	0.000	0.000	0.000
349	A	348	ALA	0	-0.002	-0.011	30.620	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	349	ALA	0	-0.018	0.002	31.905	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	350	ALA	0	0.028	0.012	27.312	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	351	THR	0	0.003	0.010	26.148	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	352	TYR	0	-0.021	-0.035	21.310	0.014	0.014	0.000	0.000	0.000	0.000
354	A	353	PHE	0	0.025	0.016	22.324	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	354	TRP	0	-0.026	-0.029	15.566	0.001	0.001	0.000	0.000	0.000	0.000
356	A	355	VAL	0	0.073	0.045	21.089	-0.010	-0.010	0.000	0.000	0.000	0.000
357	A	356	ASP	-1	-0.750	-0.874	17.249	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	357	PRO	0	0.055	0.018	19.127	0.012	0.012	0.000	0.000	0.000	0.000
359	A	358	THR	0	-0.097	-0.044	18.535	0.022	0.022	0.000	0.000	0.000	0.000
360	A	359	LYS	1	0.863	0.936	12.534	-0.217	-0.217	0.000	0.000	0.000	0.000
361	A	360	ASN	0	-0.011	-0.016	15.830	-0.012	-0.012	0.000	0.000	0.000	0.000
362	A	361	MET	0	-0.007	0.030	13.756	-0.030	-0.030	0.000	0.000	0.000	0.000
363	A	362	THR	0	0.031	0.010	17.055	0.002	0.002	0.000	0.000	0.000	0.000
364	A	363	GLY	0	0.014	0.002	17.253	-0.030	-0.030	0.000	0.000	0.000	0.000
365	A	364	CYS	0	-0.047	-0.014	18.511	0.027	0.027	0.000	0.000	0.000	0.000
366	A	365	VAL	0	-0.006	-0.002	19.160	-0.030	-0.030	0.000	0.000	0.000	0.000
367	A	366	MET	0	0.002	-0.005	21.653	0.027	0.027	0.000	0.000	0.000	0.000
368	A	367	THR	0	0.027	-0.005	24.479	-0.014	-0.014	0.000	0.000	0.000	0.000
369	A	368	GLN	0	0.007	0.007	26.802	0.025	0.025	0.000	0.000	0.000	0.000
370	A	369	PHE	0	-0.009	-0.012	30.024	0.001	0.001	0.000	0.000	0.000	0.000
371	A	370	LEU	0	-0.022	-0.007	31.600	0.000	0.000	0.000	0.000	0.000	0.000
372	A	371	GLY	0	0.011	0.000	34.283	0.001	0.001	0.000	0.000	0.000	0.000
373	A	372	SER	0	-0.042	-0.027	28.220	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	373	GLN	0	-0.025	-0.032	31.171	0.008	0.008	0.000	0.000	0.000	0.000
375	A	374	HIS	0	0.008	0.006	25.782	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	375	PRO	0	0.029	0.032	24.250	0.003	0.003	0.000	0.000	0.000	0.000
377	A	376	ILE	0	0.076	0.030	21.567	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	377	GLY	0	0.000	-0.010	21.025	-0.023	-0.023	0.000	0.000	0.000	0.000
379	A	378	SER	0	0.042	0.010	20.496	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	379	ASP	-1	-0.862	-0.884	19.062	-0.304	-0.304	0.000	0.000	0.000	0.000
381	A	380	MET	0	-0.040	-0.015	16.571	-0.066	-0.066	0.000	0.000	0.000	0.000
382	A	381	GLN	0	0.020	0.011	15.593	-0.029	-0.029	0.000	0.000	0.000	0.000
383	A	382	ALA	0	-0.025	-0.017	15.397	0.006	0.006	0.000	0.000	0.000	0.000
384	A	383	ALA	0	0.020	0.012	12.640	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	384	ALA	0	0.061	0.015	11.061	-0.080	-0.080	0.000	0.000	0.000	0.000
386	A	385	MET	0	-0.103	-0.043	10.955	0.074	0.074	0.000	0.000	0.000	0.000
387	A	386	SER	0	-0.089	-0.045	10.473	0.129	0.129	0.000	0.000	0.000	0.000
388	A	387	MET	0	-0.086	-0.016	6.801	0.090	0.090	0.000	0.000	0.000	0.000
389	A	388	LEU	0	0.028	0.016	6.423	0.266	0.266	0.000	0.000	0.000	0.000
390	A	389	GLY	0	-0.064	-0.022	8.322	-0.009	-0.009	0.000	0.000	0.000	0.000

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