FMO DATABASE

FMODB ID: LZ679

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	OptAll
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	-6810219.683279
FMO2-HF: Nuclear repulsion	6656877.650621
FMO2-HF: Total energy	-153342.032657
FMO2-MP2: Total energy	-153780.14997

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.
-1.891	-0.86	-0.006	-0.455	-0.57	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 : -0.006 / 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	0.004	0.007	3.863	-1.196	-0.165	-0.006	-0.455	-0.570	0.002
4	A	3	ASP	-1	-0.766	-0.871	6.433	-0.582	-0.582	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.021	-0.032	9.056	0.283	0.283	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.025	0.011	11.312	0.168	0.168	0.000	0.000	0.000	0.000
7	A	6	THR	0	0.008	-0.032	12.734	0.151	0.151	0.000	0.000	0.000	0.000
8	A	7	ASN	0	-0.039	-0.011	13.152	0.118	0.118	0.000	0.000	0.000	0.000
9	A	8	VAL	0	-0.021	-0.001	15.039	0.088	0.088	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.032	0.011	17.116	0.063	0.063	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.838	-0.939	18.013	-0.338	-0.338	0.000	0.000	0.000	0.000
12	A	11	ASN	0	-0.097	-0.038	17.384	0.082	0.082	0.000	0.000	0.000	0.000
13	A	12	TYR	0	-0.034	-0.050	20.905	0.050	0.050	0.000	0.000	0.000	0.000
14	A	13	VAL	0	-0.011	0.006	22.842	0.032	0.032	0.000	0.000	0.000	0.000
15	A	14	ASN	0	-0.106	-0.071	21.878	0.049	0.049	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.057	-0.021	23.178	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.940	-0.962	26.802	-0.171	-0.171	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.060	-0.021	26.372	0.016	0.016	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.014	-0.019	25.690	0.012	0.012	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.028	0.019	27.252	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.069	0.037	25.664	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.091	-0.018	21.378	0.012	0.012	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.806	-0.870	21.221	-0.243	-0.243	0.000	0.000	0.000	0.000
24	A	23	TRP	0	0.001	-0.012	14.357	0.036	0.036	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.807	0.881	16.674	0.198	0.198	0.000	0.000	0.000	0.000
26	A	25	ILE	0	-0.015	-0.005	12.883	0.026	0.026	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.749	-0.880	14.464	-0.269	-0.269	0.000	0.000	0.000	0.000
28	A	27	GLN	0	-0.059	-0.049	11.849	0.005	0.005	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.852	-0.911	15.504	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.016	0.021	18.438	0.001	0.001	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.820	0.902	16.477	0.116	0.116	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.045	0.029	15.937	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.078	-0.028	10.307	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	33	PHE	0	-0.009	-0.011	6.099	-0.166	-0.166	0.000	0.000	0.000	0.000
35	A	34	GLN	0	0.008	-0.008	11.938	0.113	0.113	0.000	0.000	0.000	0.000
36	A	35	GLY	0	-0.010	0.001	14.993	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	36	CYS	0	-0.029	-0.012	17.379	0.035	0.035	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.049	0.030	19.883	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	38	GLY	0	-0.001	0.006	21.778	0.026	0.026	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.095	-0.058	25.410	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.861	0.918	28.557	0.127	0.127	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.752	-0.858	30.819	-0.130	-0.130	0.000	0.000	0.000	0.000
43	A	42	ILE	0	-0.015	-0.020	31.433	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.842	-0.904	33.787	-0.126	-0.126	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.085	-0.060	36.207	0.005	0.005	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.921	0.962	28.214	0.192	0.192	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.012	-0.001	31.996	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	47	PHE	0	-0.025	-0.023	28.116	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.034	0.026	24.511	0.013	0.013	0.000	0.000	0.000	0.000
50	A	49	PRO	0	-0.025	0.008	27.571	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.954	0.966	26.966	0.137	0.137	0.000	0.000	0.000	0.000
52	A	51	ASN	0	0.003	-0.011	27.106	0.007	0.007	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.056	0.049	27.672	0.013	0.013	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.006	0.006	29.135	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	54	TYR	0	-0.079	-0.069	25.861	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.895	0.934	31.412	0.122	0.122	0.000	0.000	0.000	0.000
57	A	56	ILE	0	0.022	0.009	29.779	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	57	TYR	0	0.048	0.009	32.030	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.027	-0.025	32.487	0.004	0.004	0.000	0.000	0.000	0.000
60	A	59	MET	0	-0.043	0.020	26.418	0.002	0.002	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.048	0.023	31.407	0.001	0.001	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.775	0.901	34.219	0.078	0.078	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.029	0.020	30.132	0.006	0.006	0.000	0.000	0.000	0.000
64	A	63	ILE	0	0.025	0.037	31.369	0.005	0.005	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.044	0.020	34.162	0.005	0.005	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.054	-0.044	35.330	0.006	0.006	0.000	0.000	0.000	0.000
67	A	66	PHE	0	0.020	-0.009	32.185	0.005	0.005	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.062	0.039	35.558	0.004	0.004	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.005	-0.002	38.684	0.004	0.004	0.000	0.000	0.000	0.000
70	A	69	MET	0	-0.030	-0.020	36.197	0.004	0.004	0.000	0.000	0.000	0.000
71	A	70	MET	0	-0.017	0.004	37.361	0.003	0.003	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.010	0.001	39.705	0.003	0.003	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.081	-0.039	41.212	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.823	-0.886	38.599	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.813	0.900	38.513	0.035	0.035	0.000	0.000	0.000	0.000
76	A	75	GLY	0	-0.030	-0.003	44.867	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.016	0.013	46.784	0.001	0.001	0.000	0.000	0.000	0.000
78	A	77	PHE	0	-0.019	-0.015	43.674	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.946	0.966	45.854	0.019	0.019	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.056	0.034	40.860	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.018	0.004	44.960	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.008	-0.009	48.382	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	PRO	0	-0.004	-0.005	49.669	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.075	0.027	48.402	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.027	-0.008	51.542	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	ASN	0	-0.063	-0.048	54.437	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	PHE	0	-0.006	0.006	50.512	0.001	0.001	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.678	-0.805	53.585	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	88	PRO	0	-0.074	-0.047	55.290	0.000	0.000	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.810	0.886	54.099	0.035	0.035	0.000	0.000	0.000	0.000
91	A	90	PHE	0	0.064	0.032	51.425	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.890	0.951	55.582	0.023	0.023	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.042	-0.027	58.559	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	MET	0	0.048	0.049	53.100	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.902	0.947	56.293	0.025	0.025	0.000	0.000	0.000	0.000
96	A	95	VAL	0	0.000	0.015	53.182	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	96	ILE	0	0.005	0.003	53.628	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.782	-0.901	53.379	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	98	GLN	0	-0.038	-0.037	51.590	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	HIS	0	-0.084	-0.034	54.023	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	ALA	0	-0.043	-0.013	57.217	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	HIS	0	-0.037	-0.019	58.537	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.005	-0.020	58.317	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.875	-0.901	57.583	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	104	PRO	0	-0.045	-0.044	58.890	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.013	0.019	54.837	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	THR	0	-0.055	-0.049	55.621	0.001	0.001	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.018	-0.004	52.555	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.016	-0.010	53.688	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	109	ILE	0	0.054	0.029	48.187	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	THR	0	-0.037	-0.028	47.319	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	ILE	0	0.046	0.021	43.444	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.768	-0.887	41.572	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	113	HIS	0	-0.007	0.036	42.210	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.020	-0.006	43.209	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.006	0.020	38.173	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.032	-0.046	37.980	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	117	HIS	0	0.029	0.027	37.881	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	GLN	0	0.000	-0.010	40.856	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.026	-0.013	43.596	0.002	0.002	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.079	0.041	45.974	0.001	0.001	0.000	0.000	0.000	0.000
122	A	121	PHE	0	0.004	0.006	45.664	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	SER	0	0.015	-0.108	44.856	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	TYR	0	0.012	0.000	39.399	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.757	-0.873	44.278	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	125	PHE	0	0.016	0.009	38.962	0.001	0.001	0.000	0.000	0.000	0.000
127	A	126	SER	0	-0.005	0.007	42.572	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	127	LEU	0	0.021	0.008	42.921	0.004	0.004	0.000	0.000	0.000	0.000
129	A	128	GLY	0	-0.042	-0.029	44.801	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	CYM	-1	-0.965	-0.739	46.498	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	130	PRO	0	-0.004	-0.005	48.153	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ILE	0	0.069	0.000	49.785	0.001	0.001	0.000	0.000	0.000	0.000
133	A	132	SER	0	0.071	-0.002	47.096	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	ALA	0	-0.041	-0.029	48.969	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	HIS	0	0.050	0.020	51.896	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	TYR	0	0.012	0.010	47.178	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.847	0.914	47.484	0.052	0.052	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.972	-0.968	50.580	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.021	0.008	52.790	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	GLN	0	-0.024	-0.015	50.508	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.038	-0.014	48.301	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	141	ILE	0	-0.048	-0.033	42.459	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.762	-0.864	45.171	-0.068	-0.068	0.000	0.000	0.000	0.000
144	A	143	ASP	-1	-0.798	-0.873	47.121	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	144	GLY	0	0.014	0.001	46.449	0.001	0.001	0.000	0.000	0.000	0.000
146	A	145	GLY	0	0.006	0.004	47.139	0.000	0.000	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.741	0.854	50.237	0.048	0.048	0.000	0.000	0.000	0.000
148	A	147	ASP	-1	-0.702	-0.805	50.105	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.008	0.005	45.817	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	THR	0	0.002	-0.026	49.417	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	ASP	-1	-0.884	-0.949	52.687	-0.036	-0.036	0.000	0.000	0.000	0.000
152	A	151	MET	0	-0.083	-0.017	46.359	0.002	0.002	0.000	0.000	0.000	0.000
153	A	152	MET	0	0.017	0.007	46.827	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	GLY	0	-0.021	-0.016	51.726	0.002	0.002	0.000	0.000	0.000	0.000
155	A	154	VAL	0	-0.034	-0.012	54.218	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.014	-0.015	48.576	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.036	-0.019	52.761	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.941	-0.962	54.864	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.082	-0.028	52.345	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	PRO	0	-0.074	-0.031	54.217	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.021	-0.008	49.746	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	VAL	0	0.016	-0.016	47.483	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	PHE	0	-0.067	-0.020	44.512	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	HIS	0	0.042	0.038	50.544	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	PRO	0	-0.014	0.006	48.617	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	GLY	0	-0.015	-0.008	46.111	0.002	0.002	0.000	0.000	0.000	0.000
167	A	166	THR	0	-0.080	-0.053	46.769	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	GLN	0	-0.023	-0.013	44.753	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	TRP	0	0.012	0.000	35.873	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.861	0.879	41.080	0.048	0.048	0.000	0.000	0.000	0.000
171	A	170	TYR	0	0.046	0.038	35.208	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.031	-0.020	39.281	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	ILE	0	0.028	-0.003	41.076	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	173	SER	0	-0.005	-0.001	42.103	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	THR	0	0.047	0.002	37.864	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.693	-0.846	41.151	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.005	-0.011	43.423	0.002	0.002	0.000	0.000	0.000	0.000
178	A	177	LEU	0	-0.038	-0.019	40.285	0.002	0.002	0.000	0.000	0.000	0.000
179	A	178	ALA	0	0.042	0.024	42.326	0.002	0.002	0.000	0.000	0.000	0.000
180	A	179	HIS	0	0.036	0.005	43.993	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	ILE	0	-0.040	-0.029	47.301	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	ILE	0	-0.016	-0.006	42.124	0.002	0.002	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.725	-0.807	46.568	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	183	CYS	0	-0.088	-0.041	49.079	0.002	0.002	0.000	0.000	0.000	0.000
185	A	184	ALA	0	-0.080	-0.039	48.853	0.002	0.002	0.000	0.000	0.000	0.000
186	A	185	THR	0	-0.037	-0.037	47.173	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	GLY	0	-0.053	-0.016	50.615	0.001	0.001	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.843	-0.883	47.404	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.788	0.847	46.435	0.050	0.050	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.030	-0.036	41.833	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	ASP	-1	-0.802	-0.886	41.799	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.843	-0.918	42.124	-0.048	-0.048	0.000	0.000	0.000	0.000
193	A	192	LEU	0	-0.067	-0.040	42.829	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.035	-0.027	37.170	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	GLN	0	-0.019	-0.011	37.880	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.836	0.883	38.768	0.040	0.040	0.000	0.000	0.000	0.000
197	A	196	LEU	0	-0.070	-0.036	39.071	0.002	0.002	0.000	0.000	0.000	0.000
198	A	197	ILE	0	-0.022	-0.020	33.293	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	PHE	0	0.018	-0.019	34.008	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.826	-0.900	34.196	-0.067	-0.067	0.000	0.000	0.000	0.000
201	A	200	PRO	0	-0.065	-0.035	34.758	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.044	-0.028	29.295	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.877	-0.917	30.261	-0.098	-0.098	0.000	0.000	0.000	0.000
204	A	203	MET	0	-0.084	-0.005	30.085	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	204	GLN	0	-0.095	-0.077	32.172	0.004	0.004	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.802	-0.879	31.981	-0.114	-0.114	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.098	-0.053	32.192	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.061	0.034	34.580	0.006	0.006	0.000	0.000	0.000	0.000
209	A	208	PHE	0	-0.021	-0.017	37.774	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	209	SER	0	0.002	0.019	40.399	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.038	-0.021	37.187	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	211	PRO	0	0.039	0.031	35.622	0.005	0.005	0.000	0.000	0.000	0.000
213	A	212	LEU	0	0.002	-0.004	38.962	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.833	-0.888	36.401	-0.100	-0.100	0.000	0.000	0.000	0.000
215	A	214	GLY	0	0.040	0.007	36.280	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.012	0.000	36.822	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	216	SER	0	-0.103	-0.049	36.975	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.709	0.778	32.111	0.112	0.112	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.005	0.026	32.496	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	219	MET	0	0.000	0.023	27.560	0.000	0.000	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.834	-0.896	32.432	-0.104	-0.104	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.061	-0.050	32.964	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	222	TYR	0	-0.033	-0.034	32.631	0.004	0.004	0.000	0.000	0.000	0.000
224	A	223	GLY	0	0.066	0.042	34.898	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	224	MET	0	-0.033	-0.026	36.564	0.009	0.009	0.000	0.000	0.000	0.000
226	A	225	ARG	1	0.890	0.935	39.772	0.091	0.091	0.000	0.000	0.000	0.000
227	A	226	SER	0	-0.051	-0.022	39.774	0.003	0.003	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.019	-0.012	37.462	0.003	0.003	0.000	0.000	0.000	0.000
229	A	228	HIS	0	-0.057	-0.013	41.757	0.003	0.003	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.036	0.008	45.223	0.002	0.002	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.055	-0.021	46.866	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	PRO	0	-0.008	-0.001	43.917	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.015	0.014	42.419	0.003	0.003	0.000	0.000	0.000	0.000
234	A	233	LEU	0	-0.015	-0.018	43.144	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	234	LYS	1	0.887	0.948	41.193	0.082	0.082	0.000	0.000	0.000	0.000
236	A	235	PRO	0	0.083	0.049	36.711	0.002	0.002	0.000	0.000	0.000	0.000
237	A	236	ALA	0	-0.029	-0.008	38.818	0.005	0.005	0.000	0.000	0.000	0.000
238	A	237	PRO	0	-0.013	-0.025	37.257	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	238	HIS	0	0.037	0.039	29.596	0.010	0.010	0.000	0.000	0.000	0.000
240	A	239	VAL	0	-0.004	-0.011	33.636	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	240	LEU	0	0.014	0.021	30.102	0.006	0.006	0.000	0.000	0.000	0.000
242	A	241	VAL	0	-0.025	-0.010	34.474	0.004	0.004	0.000	0.000	0.000	0.000
243	A	242	PRO	0	0.035	0.026	37.486	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	243	ALA	0	-0.014	-0.012	37.556	0.006	0.006	0.000	0.000	0.000	0.000
245	A	244	ASP	-1	-0.919	-0.976	39.465	-0.075	-0.075	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.035	-0.017	38.806	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	246	GLY	0	0.013	0.026	42.934	0.002	0.002	0.000	0.000	0.000	0.000
248	A	247	SER	0	-0.086	-0.064	46.734	0.001	0.001	0.000	0.000	0.000	0.000
249	A	248	SER	0	-0.030	-0.016	42.951	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	249	HIS	0	-0.077	-0.045	37.775	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	250	PRO	0	0.040	0.040	41.938	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	251	THR	0	0.010	0.016	40.589	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	252	ASP	-1	-0.964	-0.990	42.361	-0.068	-0.068	0.000	0.000	0.000	0.000
254	A	253	ASP	-1	-0.837	-0.909	45.195	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	254	PRO	0	-0.025	-0.001	46.061	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	255	ASP	-1	-0.852	-0.916	48.137	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	256	PHE	0	-0.057	-0.017	41.446	0.001	0.001	0.000	0.000	0.000	0.000
258	A	257	ARG	1	0.763	0.839	43.491	0.045	0.045	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.792	0.893	41.693	0.059	0.059	0.000	0.000	0.000	0.000
260	A	259	GLY	0	0.034	-0.007	40.038	0.001	0.001	0.000	0.000	0.000	0.000
261	A	260	GLY	0	-0.104	-0.053	38.227	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	261	HIS	0	-0.059	-0.054	37.225	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	262	GLY	0	0.095	0.037	37.914	0.004	0.004	0.000	0.000	0.000	0.000
264	A	263	LEU	0	-0.014	0.017	34.791	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	TYR	0	-0.027	-0.047	34.544	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	265	SER	0	0.001	-0.024	30.560	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	THR	0	0.007	-0.023	27.984	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	267	LEU	0	0.010	-0.008	20.443	0.004	0.004	0.000	0.000	0.000	0.000
269	A	268	ASP	-1	-0.822	-0.890	24.109	-0.180	-0.180	0.000	0.000	0.000	0.000
270	A	269	ASP	-1	-0.749	-0.823	25.140	-0.116	-0.116	0.000	0.000	0.000	0.000
271	A	270	TYR	0	0.057	-0.018	25.618	0.008	0.008	0.000	0.000	0.000	0.000
272	A	271	MET	0	-0.039	-0.005	18.723	0.004	0.004	0.000	0.000	0.000	0.000
273	A	272	ALA	0	0.007	0.018	23.467	0.007	0.007	0.000	0.000	0.000	0.000
274	A	273	PHE	0	0.018	0.001	25.907	0.012	0.012	0.000	0.000	0.000	0.000
275	A	274	ALA	0	-0.010	-0.020	22.962	0.009	0.009	0.000	0.000	0.000	0.000
276	A	275	ASN	0	-0.048	-0.051	20.573	0.012	0.012	0.000	0.000	0.000	0.000
277	A	276	MET	0	0.002	0.045	23.432	0.014	0.014	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.002	-0.010	26.122	0.012	0.012	0.000	0.000	0.000	0.000
279	A	278	LEU	0	-0.057	-0.023	20.246	0.008	0.008	0.000	0.000	0.000	0.000
280	A	279	SER	0	-0.059	-0.034	24.840	0.010	0.010	0.000	0.000	0.000	0.000
281	A	280	GLY	0	-0.029	-0.004	27.890	0.005	0.005	0.000	0.000	0.000	0.000
282	A	281	GLN	0	-0.107	-0.068	29.450	0.003	0.003	0.000	0.000	0.000	0.000
283	A	282	THR	0	0.023	-0.010	28.970	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	283	PRO	0	-0.023	-0.016	26.392	0.004	0.004	0.000	0.000	0.000	0.000
285	A	284	GLU	-1	-0.872	-0.916	27.812	-0.057	-0.057	0.000	0.000	0.000	0.000
286	A	285	GLY	0	-0.041	-0.013	30.707	0.006	0.006	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.915	-0.954	31.889	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	287	THR	0	-0.066	-0.024	33.311	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	288	LEU	0	0.066	0.039	32.611	0.002	0.002	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.035	-0.020	33.873	0.001	0.001	0.000	0.000	0.000	0.000
291	A	290	SER	0	-0.022	-0.029	33.978	0.002	0.002	0.000	0.000	0.000	0.000
292	A	291	PRO	0	0.072	0.010	32.005	0.000	0.000	0.000	0.000	0.000	0.000
293	A	292	ALA	0	-0.061	-0.019	33.380	0.001	0.001	0.000	0.000	0.000	0.000
294	A	293	VAL	0	0.022	0.005	36.417	0.001	0.001	0.000	0.000	0.000	0.000
295	A	294	LEU	0	0.069	0.041	29.024	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	295	LYS	1	0.951	0.968	32.255	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	296	LEU	0	-0.064	-0.036	33.255	0.000	0.000	0.000	0.000	0.000	0.000
298	A	297	ALA	0	0.037	0.024	33.552	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	298	LEU	0	0.046	0.022	27.909	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	299	ALA	0	-0.042	-0.016	31.060	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	PRO	0	-0.026	-0.019	30.579	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	301	ARG	1	0.779	0.891	33.316	0.028	0.028	0.000	0.000	0.000	0.000
303	A	302	VAL	0	-0.034	-0.008	36.121	0.002	0.002	0.000	0.000	0.000	0.000
304	A	303	HIS	0	0.014	0.008	34.499	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	304	PHE	0	0.025	0.009	34.721	0.000	0.000	0.000	0.000	0.000	0.000
306	A	305	GLY	0	0.038	0.024	36.803	0.003	0.003	0.000	0.000	0.000	0.000
307	A	306	ALA	0	-0.006	-0.018	37.460	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	307	ARG	1	0.818	0.893	37.428	0.051	0.051	0.000	0.000	0.000	0.000
309	A	308	GLY	0	0.053	0.040	34.231	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	309	MET	0	-0.005	0.021	31.918	0.001	0.001	0.000	0.000	0.000	0.000
311	A	310	ARG	1	0.801	0.892	33.519	0.059	0.059	0.000	0.000	0.000	0.000
312	A	311	ILE	0	-0.002	0.001	33.752	0.005	0.005	0.000	0.000	0.000	0.000
313	A	312	ASN	0	0.000	-0.009	36.414	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	313	ASP	-1	-0.850	-0.912	38.099	-0.062	-0.062	0.000	0.000	0.000	0.000
315	A	314	GLU	-1	-0.815	-0.895	32.841	-0.098	-0.098	0.000	0.000	0.000	0.000
316	A	315	PRO	0	-0.068	-0.032	30.591	0.005	0.005	0.000	0.000	0.000	0.000
317	A	316	PHE	0	0.041	0.005	28.734	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	317	ALA	0	0.021	0.002	27.987	0.008	0.008	0.000	0.000	0.000	0.000
319	A	318	GLY	0	0.057	0.033	26.919	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	319	TYR	0	-0.097	-0.088	22.957	0.005	0.005	0.000	0.000	0.000	0.000
321	A	320	SER	0	-0.029	-0.014	29.045	0.003	0.003	0.000	0.000	0.000	0.000
322	A	321	TRP	0	0.013	-0.002	31.185	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	322	ASN	0	0.005	0.000	30.004	0.003	0.003	0.000	0.000	0.000	0.000
324	A	323	LEU	0	-0.040	-0.022	34.146	0.000	0.000	0.000	0.000	0.000	0.000
325	A	324	LEU	0	0.009	-0.002	31.003	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	325	GLY	0	0.016	0.007	30.648	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	326	ARG	1	0.762	0.890	23.096	0.127	0.127	0.000	0.000	0.000	0.000
328	A	327	VAL	0	-0.002	-0.019	27.096	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	328	MET	0	-0.052	0.004	22.964	0.007	0.007	0.000	0.000	0.000	0.000
330	A	329	THR	0	0.002	-0.007	26.135	0.009	0.009	0.000	0.000	0.000	0.000
331	A	330	ASP	-1	-0.897	-0.957	27.105	0.004	0.004	0.000	0.000	0.000	0.000
332	A	331	VAL	0	0.013	-0.007	20.468	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	332	GLY	0	-0.046	-0.013	23.407	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	333	ALA	0	-0.021	-0.009	25.374	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	334	ALA	0	-0.021	-0.009	22.990	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	335	ALA	0	-0.039	-0.013	23.981	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	336	TYR	0	-0.009	-0.005	19.872	-0.020	-0.020	0.000	0.000	0.000	0.000
338	A	337	ALA	0	0.001	0.005	15.793	0.024	0.024	0.000	0.000	0.000	0.000
339	A	338	THR	0	0.023	-0.026	17.852	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	339	HIS	1	0.808	0.883	14.388	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	340	LEU	0	0.009	0.002	19.869	-0.013	-0.013	0.000	0.000	0.000	0.000
342	A	341	GLY	0	-0.002	-0.002	23.050	0.009	0.009	0.000	0.000	0.000	0.000
343	A	342	GLU	-1	-0.736	-0.790	20.215	-0.107	-0.107	0.000	0.000	0.000	0.000
344	A	343	PHE	0	0.003	-0.002	22.681	0.002	0.002	0.000	0.000	0.000	0.000
345	A	344	GLY	0	0.036	0.018	24.085	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	345	TRP	0	-0.028	-0.017	26.204	0.009	0.009	0.000	0.000	0.000	0.000
347	A	346	SER	0	0.040	0.008	26.521	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	347	GLY	0	0.033	0.043	28.525	0.012	0.012	0.000	0.000	0.000	0.000
349	A	348	ALA	0	-0.017	-0.019	30.724	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	349	ALA	0	-0.001	0.002	31.887	0.000	0.000	0.000	0.000	0.000	0.000
351	A	350	ALA	0	0.013	0.008	27.331	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	351	THR	0	-0.004	0.016	26.210	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	352	TYR	0	-0.011	-0.036	21.198	0.016	0.016	0.000	0.000	0.000	0.000
354	A	353	PHE	0	0.041	0.031	22.218	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	354	TRP	0	-0.012	-0.027	15.429	0.006	0.006	0.000	0.000	0.000	0.000
356	A	355	VAL	0	0.063	0.043	20.789	-0.012	-0.012	0.000	0.000	0.000	0.000
357	A	356	ASP	-1	-0.718	-0.833	16.785	0.002	0.002	0.000	0.000	0.000	0.000
358	A	357	PRO	0	0.061	0.021	18.820	0.011	0.011	0.000	0.000	0.000	0.000
359	A	358	THR	0	-0.129	-0.082	18.266	0.022	0.022	0.000	0.000	0.000	0.000
360	A	359	LYS	1	0.828	0.905	11.119	-0.283	-0.283	0.000	0.000	0.000	0.000
361	A	360	ASN	0	-0.015	-0.012	15.672	-0.015	-0.015	0.000	0.000	0.000	0.000
362	A	361	MET	0	-0.025	0.021	13.552	-0.029	-0.029	0.000	0.000	0.000	0.000
363	A	362	THR	0	0.014	-0.004	16.896	0.006	0.006	0.000	0.000	0.000	0.000
364	A	363	GLY	0	0.030	0.007	16.927	-0.035	-0.035	0.000	0.000	0.000	0.000
365	A	364	CYS	0	-0.056	-0.022	18.456	0.031	0.031	0.000	0.000	0.000	0.000
366	A	365	VAL	0	-0.010	-0.003	19.142	-0.035	-0.035	0.000	0.000	0.000	0.000
367	A	366	MET	0	-0.003	0.004	21.672	0.029	0.029	0.000	0.000	0.000	0.000
368	A	367	THR	0	0.043	-0.007	24.647	-0.012	-0.012	0.000	0.000	0.000	0.000
369	A	368	GLN	0	0.010	0.002	26.899	0.023	0.023	0.000	0.000	0.000	0.000
370	A	369	PHE	0	0.006	0.001	30.121	0.004	0.004	0.000	0.000	0.000	0.000
371	A	370	LEU	0	-0.014	-0.005	31.651	0.000	0.000	0.000	0.000	0.000	0.000
372	A	371	GLY	0	0.004	-0.001	34.218	0.002	0.002	0.000	0.000	0.000	0.000
373	A	372	SER	0	-0.037	-0.012	28.255	0.000	0.000	0.000	0.000	0.000	0.000
374	A	373	GLN	0	-0.056	-0.044	31.269	0.009	0.009	0.000	0.000	0.000	0.000
375	A	374	HIS	0	0.022	0.003	26.087	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	375	PRO	0	0.005	0.016	24.020	0.002	0.002	0.000	0.000	0.000	0.000
377	A	376	ILE	0	0.057	0.018	21.455	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	377	GLY	0	0.005	-0.002	20.807	-0.027	-0.027	0.000	0.000	0.000	0.000
379	A	378	SER	0	0.025	0.014	20.346	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	379	ASP	-1	-0.840	-0.899	19.116	-0.284	-0.284	0.000	0.000	0.000	0.000
381	A	380	MET	0	-0.028	-0.006	16.343	-0.068	-0.068	0.000	0.000	0.000	0.000
382	A	381	GLN	0	0.025	0.020	15.381	-0.036	-0.036	0.000	0.000	0.000	0.000
383	A	382	ALA	0	-0.012	-0.010	15.328	0.009	0.009	0.000	0.000	0.000	0.000
384	A	383	ALA	0	0.012	0.013	12.633	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	384	ALA	0	0.066	0.023	10.986	-0.082	-0.082	0.000	0.000	0.000	0.000
386	A	385	MET	0	-0.072	-0.022	10.875	0.075	0.075	0.000	0.000	0.000	0.000
387	A	386	SER	0	-0.079	-0.044	10.385	0.145	0.145	0.000	0.000	0.000	0.000
388	A	387	MET	0	-0.094	-0.019	6.721	0.235	0.235	0.000	0.000	0.000	0.000
389	A	388	LEU	0	0.021	0.028	6.357	0.345	0.345	0.000	0.000	0.000	0.000
390	A	389	GLY	0	-0.070	-0.017	8.351	0.146	0.146	0.000	0.000	0.000	0.000

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