FMO DATABASE

FMODB ID: 1674Z

Calculation Name: 4KBJ-A-Xray372

Preferred Name: DNA-directed RNA polymerase beta chain

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4KBJ

Chain ID: A

ChEMBL ID: CHEMBL2006

UniProt ID: P9WGY9

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

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	386
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6378753.284589
FMO2-HF: Nuclear repulsion	6225040.487778
FMO2-HF: Total energy	-153712.79681
FMO2-MP2: Total energy	-154160.645727

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:-6:PRO)

Summations of interaction energy for fragment #1(A:-6:PRO)

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.
-3.169	-0.042	-0.019	-1.725	-1.384	0.002

Interaction energy analysis for fragmet #1(A:-6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-4	GLY	0	0.016	0.011	3.442	-2.660	0.467	-0.019	-1.725	-1.384	0.002
4	A	-3	SER	0	0.007	-0.004	5.487	-0.413	-0.413	0.000	0.000	0.000	0.000
5	A	-2	HIS	0	0.016	0.008	6.112	0.063	0.063	0.000	0.000	0.000	0.000
6	A	-1	MET	0	-0.003	0.004	9.746	0.014	0.014	0.000	0.000	0.000	0.000
7	A	0	MET	0	-0.037	0.002	12.119	0.074	0.074	0.000	0.000	0.000	0.000
8	A	47	LEU	0	0.041	0.028	14.781	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	48	LEU	0	0.025	0.016	18.303	0.027	0.027	0.000	0.000	0.000	0.000
10	A	49	ASP	-1	-0.818	-0.906	19.455	0.085	0.085	0.000	0.000	0.000	0.000
11	A	50	VAL	0	0.008	0.011	18.368	0.013	0.013	0.000	0.000	0.000	0.000
12	A	51	GLN	0	0.022	0.003	14.961	0.072	0.072	0.000	0.000	0.000	0.000
13	A	52	THR	0	0.016	0.006	18.083	0.015	0.015	0.000	0.000	0.000	0.000
14	A	53	ASP	-1	-0.798	-0.879	21.415	0.139	0.139	0.000	0.000	0.000	0.000
15	A	54	SER	0	-0.038	-0.038	18.268	0.024	0.024	0.000	0.000	0.000	0.000
16	A	55	PHE	0	0.046	-0.001	19.510	0.022	0.022	0.000	0.000	0.000	0.000
17	A	56	GLU	-1	-0.771	-0.857	21.336	0.116	0.116	0.000	0.000	0.000	0.000
18	A	57	TRP	0	-0.025	0.008	19.581	0.013	0.013	0.000	0.000	0.000	0.000
19	A	58	LEU	0	-0.072	-0.018	19.543	0.002	0.002	0.000	0.000	0.000	0.000
20	A	59	ILE	0	-0.053	-0.032	23.086	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	60	GLY	0	0.031	0.025	26.014	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	61	SER	0	-0.030	-0.035	28.128	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	62	PRO	0	0.006	-0.007	30.063	0.001	0.001	0.000	0.000	0.000	0.000
24	A	63	ARG	1	0.958	0.972	28.571	-0.092	-0.092	0.000	0.000	0.000	0.000
25	A	64	TRP	0	0.009	0.015	26.419	0.000	0.000	0.000	0.000	0.000	0.000
26	A	65	ARG	1	0.886	0.935	28.938	-0.119	-0.119	0.000	0.000	0.000	0.000
27	A	66	GLU	-1	-0.926	-0.973	31.894	0.074	0.074	0.000	0.000	0.000	0.000
28	A	67	SER	0	0.017	0.002	27.692	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	68	ALA	0	-0.046	-0.020	29.511	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	69	ALA	0	-0.005	-0.009	30.835	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	70	GLU	-1	-0.998	-1.000	32.931	0.062	0.062	0.000	0.000	0.000	0.000
32	A	71	ARG	1	0.702	0.845	26.128	-0.126	-0.126	0.000	0.000	0.000	0.000
33	A	72	GLY	0	-0.014	0.001	32.416	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	73	ASP	-1	-0.875	-0.934	28.893	0.124	0.124	0.000	0.000	0.000	0.000
35	A	74	VAL	0	-0.029	-0.022	32.245	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	75	ASN	0	-0.073	-0.043	33.741	0.003	0.003	0.000	0.000	0.000	0.000
37	A	76	PRO	0	0.026	0.038	30.845	0.007	0.007	0.000	0.000	0.000	0.000
38	A	77	VAL	0	-0.003	-0.005	28.447	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	78	GLY	0	0.040	0.010	26.996	0.009	0.009	0.000	0.000	0.000	0.000
40	A	79	GLY	0	-0.014	-0.013	23.080	0.006	0.006	0.000	0.000	0.000	0.000
41	A	80	LEU	0	0.009	-0.026	23.152	0.018	0.018	0.000	0.000	0.000	0.000
42	A	81	GLU	-1	-0.818	-0.886	25.424	0.135	0.135	0.000	0.000	0.000	0.000
43	A	82	GLU	-1	-0.805	-0.901	23.617	0.257	0.257	0.000	0.000	0.000	0.000
44	A	83	VAL	0	-0.022	-0.011	22.892	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	84	LEU	0	-0.004	-0.005	26.186	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	85	TYR	0	-0.008	-0.019	29.680	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	86	GLU	-1	-0.768	-0.829	24.676	0.275	0.275	0.000	0.000	0.000	0.000
48	A	87	LEU	0	-0.092	-0.020	27.690	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	88	SER	0	0.029	0.031	30.191	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	89	PRO	0	-0.017	-0.005	33.799	0.004	0.004	0.000	0.000	0.000	0.000
51	A	90	ILE	0	-0.033	-0.027	31.645	0.006	0.006	0.000	0.000	0.000	0.000
52	A	91	GLU	-1	-0.850	-0.936	35.320	0.093	0.093	0.000	0.000	0.000	0.000
53	A	92	ASP	-1	-0.751	-0.841	37.605	0.093	0.093	0.000	0.000	0.000	0.000
54	A	93	PHE	0	-0.056	-0.036	38.441	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	94	SER	0	-0.064	-0.059	40.541	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	95	GLY	0	0.018	0.013	42.717	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	96	SER	0	-0.069	-0.028	43.877	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	97	MET	0	-0.022	-0.009	41.803	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	98	SER	0	-0.024	-0.019	39.441	0.004	0.004	0.000	0.000	0.000	0.000
60	A	99	LEU	0	-0.017	-0.001	35.194	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	100	SER	0	-0.051	-0.014	35.840	0.007	0.007	0.000	0.000	0.000	0.000
62	A	101	PHE	0	0.022	-0.018	32.555	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	102	SER	0	-0.006	-0.003	34.080	0.001	0.001	0.000	0.000	0.000	0.000
64	A	103	ASP	-1	-0.836	-0.913	34.396	0.105	0.105	0.000	0.000	0.000	0.000
65	A	104	PRO	0	-0.003	0.002	29.255	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	105	ARG	1	0.852	0.900	31.378	-0.103	-0.103	0.000	0.000	0.000	0.000
67	A	106	PHE	0	-0.011	-0.031	26.428	0.010	0.010	0.000	0.000	0.000	0.000
68	A	107	ASP	-1	-0.886	-0.928	32.183	0.085	0.085	0.000	0.000	0.000	0.000
69	A	108	ASP	-1	-0.916	-0.970	32.524	0.079	0.079	0.000	0.000	0.000	0.000
70	A	109	VAL	0	-0.064	-0.040	28.551	0.005	0.005	0.000	0.000	0.000	0.000
71	A	110	LYS	1	0.791	0.868	29.793	-0.110	-0.110	0.000	0.000	0.000	0.000
72	A	111	ALA	0	0.027	0.019	30.833	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	112	PRO	0	0.027	0.013	30.310	0.007	0.007	0.000	0.000	0.000	0.000
74	A	113	VAL	0	0.028	0.016	25.531	0.001	0.001	0.000	0.000	0.000	0.000
75	A	114	ASP	-1	-0.905	-0.962	27.622	0.044	0.044	0.000	0.000	0.000	0.000
76	A	115	GLU	-1	-0.783	-0.882	30.092	0.047	0.047	0.000	0.000	0.000	0.000
77	A	116	CYS	0	-0.061	-0.024	26.446	0.003	0.003	0.000	0.000	0.000	0.000
78	A	117	LYS	1	0.798	0.890	23.767	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	118	ASP	-1	-0.941	-0.960	27.334	0.023	0.023	0.000	0.000	0.000	0.000
80	A	119	LYS	1	0.801	0.890	29.826	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	120	ASP	-1	-0.904	-0.946	26.418	0.042	0.042	0.000	0.000	0.000	0.000
82	A	121	MET	0	-0.017	0.000	26.547	0.007	0.007	0.000	0.000	0.000	0.000
83	A	122	THR	0	-0.023	-0.029	22.554	0.006	0.006	0.000	0.000	0.000	0.000
84	A	123	TYR	0	-0.008	-0.006	24.031	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	124	ALA	0	-0.001	-0.005	24.281	0.016	0.016	0.000	0.000	0.000	0.000
86	A	125	ALA	0	0.049	0.044	26.342	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	126	PRO	0	-0.041	-0.006	28.145	0.014	0.014	0.000	0.000	0.000	0.000
88	A	127	LEU	0	0.007	0.007	26.291	0.000	0.000	0.000	0.000	0.000	0.000
89	A	128	PHE	0	-0.006	-0.019	29.653	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	129	VAL	0	0.010	0.014	30.993	0.006	0.006	0.000	0.000	0.000	0.000
91	A	130	THR	0	0.030	0.028	33.872	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	131	ALA	0	-0.021	-0.009	35.377	0.007	0.007	0.000	0.000	0.000	0.000
93	A	132	GLU	-1	-0.883	-0.920	37.264	0.081	0.081	0.000	0.000	0.000	0.000
94	A	133	PHE	0	0.013	-0.009	39.873	0.005	0.005	0.000	0.000	0.000	0.000
95	A	134	ILE	0	0.025	0.021	41.871	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	135	ASN	0	0.031	0.011	44.408	0.003	0.003	0.000	0.000	0.000	0.000
97	A	136	ASN	0	-0.016	-0.028	43.853	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	137	ASN	0	-0.044	-0.018	47.961	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	138	THR	0	-0.037	-0.026	50.762	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	139	GLY	0	-0.008	0.006	50.348	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	140	GLU	-1	-0.859	-0.917	49.135	0.065	0.065	0.000	0.000	0.000	0.000
102	A	141	ILE	0	0.009	0.005	44.803	0.003	0.003	0.000	0.000	0.000	0.000
103	A	142	LYS	1	0.756	0.872	44.740	-0.070	-0.070	0.000	0.000	0.000	0.000
104	A	143	SER	0	0.012	-0.029	42.346	0.005	0.005	0.000	0.000	0.000	0.000
105	A	144	GLN	0	0.002	-0.011	40.523	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	145	THR	0	0.009	0.019	37.392	0.005	0.005	0.000	0.000	0.000	0.000
107	A	146	VAL	0	-0.040	-0.031	33.998	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	147	PHE	0	0.022	0.031	30.589	0.005	0.005	0.000	0.000	0.000	0.000
109	A	148	MET	0	-0.017	-0.029	28.648	0.000	0.000	0.000	0.000	0.000	0.000
110	A	149	GLY	0	-0.004	-0.017	27.335	0.014	0.014	0.000	0.000	0.000	0.000
111	A	150	ASP	-1	-0.816	-0.879	26.609	0.114	0.114	0.000	0.000	0.000	0.000
112	A	151	PHE	0	-0.001	-0.011	21.750	0.022	0.022	0.000	0.000	0.000	0.000
113	A	152	PRO	0	-0.029	-0.024	20.445	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	153	MET	0	-0.012	0.003	22.131	0.015	0.015	0.000	0.000	0.000	0.000
115	A	154	MET	0	-0.070	-0.010	17.633	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	155	THR	0	-0.008	-0.014	21.214	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	156	GLU	-1	-0.851	-0.951	22.749	0.078	0.078	0.000	0.000	0.000	0.000
118	A	157	LYS	1	0.818	0.901	21.382	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	158	GLY	0	0.020	0.010	18.480	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	159	THR	0	-0.134	-0.077	16.906	0.028	0.028	0.000	0.000	0.000	0.000
121	A	160	PHE	0	0.070	0.026	16.393	0.009	0.009	0.000	0.000	0.000	0.000
122	A	161	ILE	0	-0.005	0.003	18.957	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	162	ILE	0	-0.018	-0.005	17.640	0.010	0.010	0.000	0.000	0.000	0.000
124	A	163	ASN	0	-0.013	-0.020	20.717	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	164	GLY	0	0.089	0.080	23.249	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	165	THR	0	-0.065	-0.040	19.079	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	166	GLU	-1	-0.761	-0.840	19.066	0.077	0.077	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.838	0.914	14.563	-0.167	-0.167	0.000	0.000	0.000	0.000
129	A	168	VAL	0	0.051	0.024	12.482	0.013	0.013	0.000	0.000	0.000	0.000
130	A	169	VAL	0	0.000	0.005	11.182	0.041	0.041	0.000	0.000	0.000	0.000
131	A	170	VAL	0	-0.008	-0.011	7.721	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	171	SER	0	0.026	0.005	8.922	0.179	0.179	0.000	0.000	0.000	0.000
133	A	172	GLN	0	0.015	0.004	6.115	0.542	0.542	0.000	0.000	0.000	0.000
134	A	173	LEU	0	0.055	0.035	7.707	-0.082	-0.082	0.000	0.000	0.000	0.000
135	A	174	VAL	0	-0.033	-0.006	8.679	0.188	0.188	0.000	0.000	0.000	0.000
136	A	175	ARG	1	0.958	0.980	9.713	-0.527	-0.527	0.000	0.000	0.000	0.000
137	A	176	SER	0	-0.030	-0.012	12.242	0.021	0.021	0.000	0.000	0.000	0.000
138	A	177	PRO	0	0.038	0.027	15.926	0.004	0.004	0.000	0.000	0.000	0.000
139	A	178	GLY	0	-0.014	-0.007	18.866	-0.037	-0.037	0.000	0.000	0.000	0.000
140	A	179	VAL	0	-0.015	0.005	20.024	0.029	0.029	0.000	0.000	0.000	0.000
141	A	180	TYR	0	-0.044	-0.024	16.938	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	181	PHE	0	0.036	0.010	19.079	0.025	0.025	0.000	0.000	0.000	0.000
143	A	182	ASP	-1	-0.873	-0.906	15.999	0.100	0.100	0.000	0.000	0.000	0.000
144	A	183	GLU	-1	-0.809	-0.913	19.104	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	184	THR	0	-0.092	-0.035	16.886	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	185	ILE	0	0.069	0.042	19.846	0.007	0.007	0.000	0.000	0.000	0.000
147	A	186	ASP	-1	-0.736	-0.816	21.206	-0.038	-0.038	0.000	0.000	0.000	0.000
148	A	187	LYS	1	0.937	0.954	21.371	0.081	0.081	0.000	0.000	0.000	0.000
149	A	188	SER	0	-0.145	-0.101	23.378	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	189	THR	0	-0.035	-0.051	26.207	0.006	0.006	0.000	0.000	0.000	0.000
151	A	190	ASP	-1	-0.914	-0.945	26.490	-0.049	-0.049	0.000	0.000	0.000	0.000
152	A	191	LYS	1	0.792	0.892	26.562	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	192	THR	0	0.065	0.026	24.599	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	193	LEU	0	-0.088	-0.025	21.679	0.009	0.009	0.000	0.000	0.000	0.000
155	A	194	HIS	0	0.073	0.022	21.693	0.002	0.002	0.000	0.000	0.000	0.000
156	A	195	SER	0	-0.127	-0.098	17.800	0.025	0.025	0.000	0.000	0.000	0.000
157	A	196	VAL	0	0.057	0.028	19.662	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	197	LYS	1	0.814	0.904	13.441	-0.256	-0.256	0.000	0.000	0.000	0.000
159	A	198	VAL	0	0.051	0.020	18.021	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	199	ILE	0	-0.084	-0.037	14.388	0.051	0.051	0.000	0.000	0.000	0.000
161	A	200	PRO	0	0.018	0.030	17.695	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	201	SER	0	-0.048	-0.029	17.757	0.073	0.073	0.000	0.000	0.000	0.000
163	A	202	ARG	1	0.820	0.869	17.864	-0.198	-0.198	0.000	0.000	0.000	0.000
164	A	203	GLY	0	0.072	0.027	18.965	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	204	ALA	0	0.005	0.021	18.619	0.058	0.058	0.000	0.000	0.000	0.000
166	A	205	TRP	0	0.021	-0.012	11.636	0.060	0.060	0.000	0.000	0.000	0.000
167	A	206	LEU	0	0.016	0.013	18.301	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	207	GLU	-1	-0.856	-0.905	15.077	0.361	0.361	0.000	0.000	0.000	0.000
169	A	208	PHE	0	0.049	0.012	19.803	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	209	ASP	-1	-0.751	-0.851	20.124	0.138	0.138	0.000	0.000	0.000	0.000
171	A	210	VAL	0	0.073	0.046	22.646	0.000	0.000	0.000	0.000	0.000	0.000
172	A	211	ASP	-1	-0.775	-0.863	23.808	0.041	0.041	0.000	0.000	0.000	0.000
173	A	212	LYS	1	0.852	0.906	22.894	0.009	0.009	0.000	0.000	0.000	0.000
174	A	213	ARG	1	0.786	0.869	24.712	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	214	ASP	-1	-0.783	-0.854	28.810	0.020	0.020	0.000	0.000	0.000	0.000
176	A	215	THR	0	-0.028	-0.005	27.654	0.007	0.007	0.000	0.000	0.000	0.000
177	A	216	VAL	0	0.081	0.040	27.110	0.005	0.005	0.000	0.000	0.000	0.000
178	A	217	GLY	0	-0.012	-0.014	25.086	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	218	VAL	0	-0.002	-0.002	23.270	0.006	0.006	0.000	0.000	0.000	0.000
180	A	219	ARG	1	0.758	0.854	17.286	-0.207	-0.207	0.000	0.000	0.000	0.000
181	A	220	ILE	0	0.074	0.039	20.251	0.031	0.031	0.000	0.000	0.000	0.000
182	A	221	ASP	-1	-0.803	-0.904	18.968	0.416	0.416	0.000	0.000	0.000	0.000
183	A	222	ARG	1	0.814	0.921	9.876	-0.926	-0.926	0.000	0.000	0.000	0.000
184	A	223	LYS	1	0.826	0.922	17.122	-0.369	-0.369	0.000	0.000	0.000	0.000
185	A	224	ARG	1	0.951	0.962	19.863	-0.166	-0.166	0.000	0.000	0.000	0.000
186	A	225	ARG	1	0.741	0.856	21.323	-0.099	-0.099	0.000	0.000	0.000	0.000
187	A	226	GLN	0	-0.017	-0.009	22.700	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	227	PRO	0	0.063	0.033	26.085	0.005	0.005	0.000	0.000	0.000	0.000
189	A	228	VAL	0	0.009	-0.014	27.763	0.005	0.005	0.000	0.000	0.000	0.000
190	A	229	THR	0	0.003	-0.039	28.831	0.004	0.004	0.000	0.000	0.000	0.000
191	A	230	VAL	0	-0.001	0.022	29.947	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	231	LEU	0	0.004	-0.005	26.822	0.002	0.002	0.000	0.000	0.000	0.000
193	A	232	LEU	0	0.015	0.013	30.496	0.000	0.000	0.000	0.000	0.000	0.000
194	A	233	LYS	1	0.877	0.928	33.426	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	234	ALA	0	-0.058	-0.026	32.362	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	235	LEU	0	-0.051	-0.032	30.710	0.003	0.003	0.000	0.000	0.000	0.000
197	A	236	GLY	0	0.000	0.012	34.847	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	237	TRP	0	-0.103	-0.048	36.534	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	238	THR	0	-0.014	-0.044	38.785	0.001	0.001	0.000	0.000	0.000	0.000
200	A	239	SER	0	0.034	-0.004	39.927	0.003	0.003	0.000	0.000	0.000	0.000
201	A	240	GLU	-1	-0.854	-0.910	40.996	0.049	0.049	0.000	0.000	0.000	0.000
202	A	241	GLN	0	0.050	0.036	40.760	0.000	0.000	0.000	0.000	0.000	0.000
203	A	242	ILE	0	-0.005	0.000	35.802	0.001	0.001	0.000	0.000	0.000	0.000
204	A	243	VAL	0	-0.030	-0.025	38.529	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	244	GLU	-1	-0.990	-0.990	41.010	0.049	0.049	0.000	0.000	0.000	0.000
206	A	245	ARG	1	0.876	0.941	35.140	-0.069	-0.069	0.000	0.000	0.000	0.000
207	A	246	PHE	0	-0.011	-0.035	32.465	0.001	0.001	0.000	0.000	0.000	0.000
208	A	247	GLY	0	0.042	0.034	37.026	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	248	PHE	0	-0.092	-0.047	33.970	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	249	SER	0	-0.025	-0.028	33.717	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	250	GLU	-1	-0.815	-0.911	36.348	0.031	0.031	0.000	0.000	0.000	0.000
212	A	251	ILE	0	0.023	0.013	29.702	0.002	0.002	0.000	0.000	0.000	0.000
213	A	252	MET	0	-0.008	0.018	31.938	0.007	0.007	0.000	0.000	0.000	0.000
214	A	253	ARG	1	0.846	0.928	34.225	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	254	SER	0	0.032	0.027	34.337	0.001	0.001	0.000	0.000	0.000	0.000
216	A	255	THR	0	-0.014	-0.032	30.850	0.002	0.002	0.000	0.000	0.000	0.000
217	A	256	LEU	0	-0.017	-0.012	33.413	0.003	0.003	0.000	0.000	0.000	0.000
218	A	257	GLU	-1	-0.906	-0.949	36.272	0.034	0.034	0.000	0.000	0.000	0.000
219	A	258	LYS	1	0.767	0.881	34.248	-0.039	-0.039	0.000	0.000	0.000	0.000
220	A	259	ASP	-1	-0.805	-0.840	33.214	0.083	0.083	0.000	0.000	0.000	0.000
221	A	260	ASN	0	-0.030	-0.035	34.653	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	261	THR	0	-0.058	-0.026	33.796	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	262	VAL	0	0.027	0.010	36.898	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	263	GLY	0	0.025	0.012	39.235	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	264	THR	0	-0.008	-0.017	37.426	0.002	0.002	0.000	0.000	0.000	0.000
226	A	265	ASP	-1	-0.859	-0.942	36.879	0.082	0.082	0.000	0.000	0.000	0.000
227	A	266	GLU	-1	-0.873	-0.934	37.367	0.071	0.071	0.000	0.000	0.000	0.000
228	A	267	ALA	0	0.000	0.004	33.602	0.005	0.005	0.000	0.000	0.000	0.000
229	A	268	LEU	0	-0.006	0.001	32.549	0.010	0.010	0.000	0.000	0.000	0.000
230	A	269	LEU	0	-0.027	-0.011	32.654	0.009	0.009	0.000	0.000	0.000	0.000
231	A	270	ASP	-1	-0.813	-0.901	31.020	0.108	0.108	0.000	0.000	0.000	0.000
232	A	271	ILE	0	0.040	0.017	27.593	0.009	0.009	0.000	0.000	0.000	0.000
233	A	272	TYR	0	-0.022	-0.026	27.888	0.017	0.017	0.000	0.000	0.000	0.000
234	A	273	ARG	1	0.891	0.948	28.648	-0.085	-0.085	0.000	0.000	0.000	0.000
235	A	274	LYS	1	0.780	0.884	24.747	-0.110	-0.110	0.000	0.000	0.000	0.000
236	A	275	LEU	0	-0.042	-0.021	23.569	0.023	0.023	0.000	0.000	0.000	0.000
237	A	276	ARG	1	0.836	0.920	24.430	-0.160	-0.160	0.000	0.000	0.000	0.000
238	A	277	PRO	0	0.018	0.003	24.335	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	278	GLY	0	-0.023	-0.006	27.552	0.004	0.004	0.000	0.000	0.000	0.000
240	A	279	GLU	-1	-0.761	-0.819	28.926	0.154	0.154	0.000	0.000	0.000	0.000
241	A	280	PRO	0	0.005	0.004	32.178	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	281	PRO	0	-0.037	-0.021	33.087	0.003	0.003	0.000	0.000	0.000	0.000
243	A	282	THR	0	0.005	-0.002	35.058	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	283	LYS	1	0.906	0.951	36.353	-0.075	-0.075	0.000	0.000	0.000	0.000
245	A	284	GLU	-1	-0.772	-0.884	37.079	0.091	0.091	0.000	0.000	0.000	0.000
246	A	285	SER	0	0.000	0.010	34.014	0.006	0.006	0.000	0.000	0.000	0.000
247	A	286	ALA	0	0.005	-0.001	32.382	0.012	0.012	0.000	0.000	0.000	0.000
248	A	287	GLN	0	0.058	0.038	32.476	0.004	0.004	0.000	0.000	0.000	0.000
249	A	288	THR	0	0.010	-0.005	32.888	0.006	0.006	0.000	0.000	0.000	0.000
250	A	289	LEU	0	-0.067	-0.024	26.559	0.011	0.011	0.000	0.000	0.000	0.000
251	A	290	LEU	0	0.014	0.000	28.742	0.016	0.016	0.000	0.000	0.000	0.000
252	A	291	GLU	-1	-0.836	-0.916	29.443	0.129	0.129	0.000	0.000	0.000	0.000
253	A	292	ASN	0	-0.081	-0.068	28.472	0.009	0.009	0.000	0.000	0.000	0.000
254	A	293	LEU	0	-0.048	-0.008	23.430	0.018	0.018	0.000	0.000	0.000	0.000
255	A	294	PHE	0	-0.011	-0.023	22.174	0.023	0.023	0.000	0.000	0.000	0.000
256	A	295	PHE	0	-0.004	0.014	26.513	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	296	LYS	1	0.883	0.925	28.971	-0.150	-0.150	0.000	0.000	0.000	0.000
258	A	297	GLU	-1	-0.745	-0.853	28.489	0.175	0.175	0.000	0.000	0.000	0.000
259	A	298	LYS	1	0.818	0.911	28.201	-0.145	-0.145	0.000	0.000	0.000	0.000
260	A	299	ARG	1	0.772	0.848	25.301	-0.203	-0.203	0.000	0.000	0.000	0.000
261	A	300	TYR	0	-0.005	0.013	21.815	0.025	0.025	0.000	0.000	0.000	0.000
262	A	301	ASP	-1	-0.807	-0.907	23.196	0.219	0.219	0.000	0.000	0.000	0.000
263	A	302	LEU	0	-0.030	-0.009	22.252	0.038	0.038	0.000	0.000	0.000	0.000
264	A	303	ALA	0	0.027	0.005	22.839	0.002	0.002	0.000	0.000	0.000	0.000
265	A	304	ARG	1	0.920	0.952	24.778	-0.120	-0.120	0.000	0.000	0.000	0.000
266	A	305	VAL	0	0.007	0.005	22.004	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	306	GLY	0	0.058	0.027	22.598	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	307	ARG	1	0.755	0.847	23.187	-0.148	-0.148	0.000	0.000	0.000	0.000
269	A	308	TYR	0	0.041	0.006	26.800	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	309	LYS	1	0.777	0.885	18.908	-0.205	-0.205	0.000	0.000	0.000	0.000
271	A	310	VAL	0	0.016	0.013	23.957	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	311	ASN	0	0.010	0.016	26.090	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	312	LYS	1	0.943	0.967	26.875	-0.077	-0.077	0.000	0.000	0.000	0.000
274	A	313	LYS	1	0.791	0.892	23.508	-0.079	-0.079	0.000	0.000	0.000	0.000
275	A	314	LEU	0	0.006	-0.003	26.526	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	315	GLY	0	0.050	0.039	29.614	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	316	LEU	0	-0.041	-0.015	30.390	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	317	HIS	1	0.771	0.824	33.265	-0.082	-0.082	0.000	0.000	0.000	0.000
279	A	318	VAL	0	0.009	0.007	35.008	0.002	0.002	0.000	0.000	0.000	0.000
280	A	319	GLY	0	0.009	0.003	35.966	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	320	GLU	-1	-0.878	-0.902	36.935	0.071	0.071	0.000	0.000	0.000	0.000
282	A	321	PRO	0	-0.038	-0.016	35.921	0.004	0.004	0.000	0.000	0.000	0.000
283	A	322	ILE	0	-0.022	-0.020	29.637	0.002	0.002	0.000	0.000	0.000	0.000
284	A	323	THR	0	0.019	-0.003	33.784	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	324	SER	0	-0.010	-0.010	31.706	0.002	0.002	0.000	0.000	0.000	0.000
286	A	325	SER	0	-0.011	-0.003	26.623	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	326	THR	0	-0.048	-0.019	26.725	0.018	0.018	0.000	0.000	0.000	0.000
288	A	327	LEU	0	-0.009	0.003	24.861	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	328	THR	0	0.016	-0.024	27.880	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	329	GLU	-1	-0.826	-0.923	30.242	0.099	0.099	0.000	0.000	0.000	0.000
291	A	330	GLU	-1	-0.787	-0.872	32.113	0.088	0.088	0.000	0.000	0.000	0.000
292	A	331	ASP	-1	-0.710	-0.805	27.499	0.134	0.134	0.000	0.000	0.000	0.000
293	A	332	VAL	0	-0.035	0.002	27.163	0.004	0.004	0.000	0.000	0.000	0.000
294	A	333	VAL	0	0.012	0.001	28.728	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	334	ALA	0	0.040	0.022	30.341	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	335	THR	0	-0.037	-0.036	24.011	0.000	0.000	0.000	0.000	0.000	0.000
297	A	336	ILE	0	-0.040	-0.017	26.746	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	337	GLU	-1	-0.761	-0.858	28.405	0.055	0.055	0.000	0.000	0.000	0.000
299	A	338	TYR	0	0.029	-0.010	25.796	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	339	LEU	0	-0.062	-0.021	23.270	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	340	VAL	0	-0.024	-0.013	26.552	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	341	ARG	1	0.839	0.904	29.829	-0.054	-0.054	0.000	0.000	0.000	0.000
303	A	342	LEU	0	0.010	0.012	24.095	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	343	HIS	0	-0.075	-0.037	26.531	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	344	GLU	-1	-0.850	-0.919	28.864	0.031	0.031	0.000	0.000	0.000	0.000
306	A	345	GLY	0	-0.022	0.003	31.053	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	346	GLN	0	-0.057	-0.020	32.224	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	347	THR	0	0.034	0.006	31.813	0.003	0.003	0.000	0.000	0.000	0.000
309	A	348	THR	0	-0.066	-0.059	32.945	0.002	0.002	0.000	0.000	0.000	0.000
310	A	349	MET	0	0.012	0.013	30.611	0.002	0.002	0.000	0.000	0.000	0.000
311	A	350	THR	0	0.010	0.005	34.428	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	351	VAL	0	0.003	0.017	33.216	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	352	PRO	0	-0.008	-0.020	36.469	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	353	GLY	0	0.005	0.009	39.163	0.003	0.003	0.000	0.000	0.000	0.000
315	A	354	GLY	0	-0.035	-0.004	36.675	0.002	0.002	0.000	0.000	0.000	0.000
316	A	355	VAL	0	-0.078	-0.047	35.483	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	356	GLU	-1	-0.883	-0.910	35.853	0.033	0.033	0.000	0.000	0.000	0.000
318	A	357	VAL	0	-0.060	-0.022	31.030	0.001	0.001	0.000	0.000	0.000	0.000
319	A	358	PRO	0	0.013	0.016	29.609	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	359	VAL	0	-0.059	-0.009	28.658	0.008	0.008	0.000	0.000	0.000	0.000
321	A	360	GLU	-1	-0.897	-0.964	25.414	0.025	0.025	0.000	0.000	0.000	0.000
322	A	361	THR	0	0.036	0.013	20.910	0.012	0.012	0.000	0.000	0.000	0.000
323	A	362	ASP	-1	-0.799	-0.899	19.235	0.092	0.092	0.000	0.000	0.000	0.000
324	A	363	ASP	-1	-0.861	-0.914	18.060	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	364	ILE	0	-0.123	-0.058	13.623	0.008	0.008	0.000	0.000	0.000	0.000
326	A	365	ASP	-1	-0.913	-0.976	13.159	-0.148	-0.148	0.000	0.000	0.000	0.000
327	A	366	HIS	0	-0.003	-0.009	12.519	0.006	0.006	0.000	0.000	0.000	0.000
328	A	367	PHE	0	-0.046	-0.036	14.327	0.072	0.072	0.000	0.000	0.000	0.000
329	A	368	GLY	0	0.038	0.045	16.173	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	369	ASN	0	-0.016	-0.028	16.007	0.015	0.015	0.000	0.000	0.000	0.000
331	A	370	ARG	1	0.906	0.960	6.158	-0.193	-0.193	0.000	0.000	0.000	0.000
332	A	371	ARG	1	0.832	0.903	13.281	-0.471	-0.471	0.000	0.000	0.000	0.000
333	A	372	LEU	0	0.000	0.002	11.321	0.102	0.102	0.000	0.000	0.000	0.000
334	A	373	ARG	1	0.877	0.959	11.862	-0.779	-0.779	0.000	0.000	0.000	0.000
335	A	374	THR	0	0.043	-0.004	12.106	0.068	0.068	0.000	0.000	0.000	0.000
336	A	375	VAL	0	0.037	0.007	13.594	0.080	0.080	0.000	0.000	0.000	0.000
337	A	376	GLY	0	0.054	0.044	14.496	0.020	0.020	0.000	0.000	0.000	0.000
338	A	377	GLU	-1	-0.693	-0.839	15.434	0.446	0.446	0.000	0.000	0.000	0.000
339	A	378	LEU	0	-0.106	-0.040	10.163	0.076	0.076	0.000	0.000	0.000	0.000
340	A	379	ILE	0	0.036	0.027	13.945	0.020	0.020	0.000	0.000	0.000	0.000
341	A	380	GLN	0	-0.009	0.006	16.766	0.016	0.016	0.000	0.000	0.000	0.000
342	A	381	ASN	0	-0.050	-0.040	15.551	-0.044	-0.044	0.000	0.000	0.000	0.000
343	A	382	GLN	0	-0.042	-0.032	14.735	0.024	0.024	0.000	0.000	0.000	0.000
344	A	383	ILE	0	0.021	0.018	17.385	-0.043	-0.043	0.000	0.000	0.000	0.000
345	A	384	ARG	1	0.746	0.830	19.623	-0.366	-0.366	0.000	0.000	0.000	0.000
346	A	385	VAL	0	-0.015	0.016	16.713	-0.036	-0.036	0.000	0.000	0.000	0.000
347	A	386	GLY	0	0.009	0.001	20.081	-0.026	-0.026	0.000	0.000	0.000	0.000
348	A	387	MET	0	0.002	-0.010	22.507	-0.032	-0.032	0.000	0.000	0.000	0.000
349	A	388	SER	0	0.002	-0.012	22.752	-0.019	-0.019	0.000	0.000	0.000	0.000
350	A	389	ARG	1	0.877	0.933	18.406	-0.360	-0.360	0.000	0.000	0.000	0.000
351	A	390	MET	0	-0.036	0.000	25.665	-0.021	-0.021	0.000	0.000	0.000	0.000
352	A	391	GLU	-1	-0.748	-0.853	28.341	0.175	0.175	0.000	0.000	0.000	0.000
353	A	392	ARG	1	0.771	0.847	27.208	-0.186	-0.186	0.000	0.000	0.000	0.000
354	A	393	VAL	0	-0.009	0.011	29.947	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	394	VAL	0	0.028	0.019	32.481	-0.010	-0.010	0.000	0.000	0.000	0.000
356	A	395	ARG	1	0.851	0.903	31.955	-0.153	-0.153	0.000	0.000	0.000	0.000
357	A	396	GLU	-1	-0.940	-0.967	34.247	0.114	0.114	0.000	0.000	0.000	0.000
358	A	397	ARG	1	0.836	0.922	34.940	-0.118	-0.118	0.000	0.000	0.000	0.000
359	A	398	MET	0	-0.022	-0.005	37.986	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	399	THR	0	-0.087	-0.039	39.492	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	400	THR	0	-0.067	-0.037	39.970	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	401	GLN	0	-0.009	-0.002	39.956	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	402	ASP	-1	-0.876	-0.935	44.340	0.062	0.062	0.000	0.000	0.000	0.000
364	A	403	VAL	0	0.019	0.000	45.968	0.001	0.001	0.000	0.000	0.000	0.000
365	A	404	GLU	-1	-0.851	-0.925	47.284	0.061	0.061	0.000	0.000	0.000	0.000
366	A	405	ALA	0	-0.051	-0.025	47.791	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	406	ILE	0	-0.059	-0.005	42.009	0.002	0.002	0.000	0.000	0.000	0.000
368	A	407	THR	0	-0.004	-0.008	42.780	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	408	PRO	0	0.041	0.017	38.270	0.003	0.003	0.000	0.000	0.000	0.000
370	A	409	GLN	0	-0.017	-0.016	37.537	0.008	0.008	0.000	0.000	0.000	0.000
371	A	410	THR	0	-0.014	0.009	38.577	0.001	0.001	0.000	0.000	0.000	0.000
372	A	411	LEU	0	0.019	0.026	36.999	0.003	0.003	0.000	0.000	0.000	0.000
373	A	412	ILE	0	0.006	0.003	32.296	0.009	0.009	0.000	0.000	0.000	0.000
374	A	413	ASN	0	0.005	-0.017	29.956	-0.009	-0.009	0.000	0.000	0.000	0.000
375	A	414	ILE	0	0.064	0.033	29.040	0.012	0.012	0.000	0.000	0.000	0.000
376	A	415	ARG	1	0.929	0.973	27.261	-0.119	-0.119	0.000	0.000	0.000	0.000
377	A	416	PRO	0	-0.014	-0.016	24.226	0.010	0.010	0.000	0.000	0.000	0.000
378	A	417	VAL	0	0.024	0.024	22.811	0.029	0.029	0.000	0.000	0.000	0.000
379	A	418	VAL	0	0.045	0.021	22.629	0.019	0.019	0.000	0.000	0.000	0.000
380	A	419	ALA	0	-0.064	-0.020	21.713	0.006	0.006	0.000	0.000	0.000	0.000
381	A	420	ALA	0	0.042	0.027	18.520	0.015	0.015	0.000	0.000	0.000	0.000
382	A	421	ILE	0	0.020	0.013	17.627	0.053	0.053	0.000	0.000	0.000	0.000
383	A	422	LYS	1	0.952	0.965	18.254	-0.153	-0.153	0.000	0.000	0.000	0.000
384	A	423	GLU	-1	-0.947	-0.966	14.568	0.447	0.447	0.000	0.000	0.000	0.000
385	A	424	PHE	0	-0.047	-0.018	12.004	0.055	0.055	0.000	0.000	0.000	0.000
386	A	425	PHE	0	-0.025	-0.002	13.366	-0.014	-0.014	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:-6:PRO)