FMO DATABASE

FMODB ID: YNZY2

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6362412.751301
FMO2-HF: Nuclear repulsion	6208702.841596
FMO2-HF: Total energy	-153709.909705
FMO2-MP2: Total energy	-154157.668621

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.
-5.43	-1.136	-0.036	-2.355	-1.902	0.008

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 : 0.001 / q_NPA : 0.011

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	0.000	0.004	3.744	-3.879	0.415	-0.036	-2.355	-1.902	0.008
4	A	-3	SER	0	-0.007	-0.006	5.640	-0.244	-0.244	0.000	0.000	0.000	0.000
5	A	-2	HIS	0	0.023	0.011	6.314	-0.028	-0.028	0.000	0.000	0.000	0.000
6	A	-1	MET	0	-0.008	-0.008	9.640	0.010	0.010	0.000	0.000	0.000	0.000
7	A	0	MET	0	-0.029	0.014	12.428	0.052	0.052	0.000	0.000	0.000	0.000
8	A	47	LEU	0	0.043	0.021	14.901	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	48	LEU	0	0.016	-0.005	18.660	0.015	0.015	0.000	0.000	0.000	0.000
10	A	49	ASP	-1	-0.823	-0.916	19.853	0.032	0.032	0.000	0.000	0.000	0.000
11	A	50	VAL	0	-0.022	0.007	18.224	0.008	0.008	0.000	0.000	0.000	0.000
12	A	51	GLN	0	-0.012	-0.030	15.174	0.040	0.040	0.000	0.000	0.000	0.000
13	A	52	THR	0	0.075	0.025	18.243	0.013	0.013	0.000	0.000	0.000	0.000
14	A	53	ASP	-1	-0.838	-0.904	21.466	0.062	0.062	0.000	0.000	0.000	0.000
15	A	54	SER	0	-0.111	-0.056	18.326	0.014	0.014	0.000	0.000	0.000	0.000
16	A	55	PHE	0	0.054	-0.003	19.263	0.013	0.013	0.000	0.000	0.000	0.000
17	A	56	GLU	-1	-0.805	-0.877	21.278	0.057	0.057	0.000	0.000	0.000	0.000
18	A	57	TRP	0	-0.037	-0.005	19.735	0.006	0.006	0.000	0.000	0.000	0.000
19	A	58	LEU	0	-0.046	-0.014	19.689	0.003	0.003	0.000	0.000	0.000	0.000
20	A	59	ILE	0	-0.056	-0.035	23.003	0.001	0.001	0.000	0.000	0.000	0.000
21	A	60	GLY	0	0.020	0.026	25.936	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	61	SER	0	-0.038	-0.059	28.038	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	62	PRO	0	0.019	-0.018	29.944	0.002	0.002	0.000	0.000	0.000	0.000
24	A	63	ARG	1	1.002	1.015	28.601	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	64	TRP	0	0.021	0.023	26.733	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	65	ARG	1	0.947	0.973	29.212	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	66	GLU	-1	-0.952	-0.970	32.250	0.036	0.036	0.000	0.000	0.000	0.000
28	A	67	SER	0	0.022	0.023	29.127	0.002	0.002	0.000	0.000	0.000	0.000
29	A	68	ALA	0	-0.049	-0.051	29.376	0.000	0.000	0.000	0.000	0.000	0.000
30	A	69	ALA	0	0.019	-0.002	31.002	0.001	0.001	0.000	0.000	0.000	0.000
31	A	70	GLU	-1	-0.982	-0.989	33.167	0.036	0.036	0.000	0.000	0.000	0.000
32	A	71	ARG	1	0.826	0.943	25.631	-0.077	-0.077	0.000	0.000	0.000	0.000
33	A	72	GLY	0	-0.036	-0.020	32.734	0.002	0.002	0.000	0.000	0.000	0.000
34	A	73	ASP	-1	-0.902	-0.944	28.942	0.083	0.083	0.000	0.000	0.000	0.000
35	A	74	VAL	0	-0.057	-0.027	32.591	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	75	ASN	0	-0.068	-0.044	34.033	0.002	0.002	0.000	0.000	0.000	0.000
37	A	76	PRO	0	0.016	0.029	30.982	0.005	0.005	0.000	0.000	0.000	0.000
38	A	77	VAL	0	0.016	-0.002	28.330	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	78	GLY	0	0.012	0.006	26.895	0.006	0.006	0.000	0.000	0.000	0.000
40	A	79	GLY	0	0.028	0.004	23.080	0.006	0.006	0.000	0.000	0.000	0.000
41	A	80	LEU	0	-0.013	-0.025	23.061	0.010	0.010	0.000	0.000	0.000	0.000
42	A	81	GLU	-1	-0.858	-0.928	25.390	0.081	0.081	0.000	0.000	0.000	0.000
43	A	82	GLU	-1	-0.876	-0.939	24.159	0.155	0.155	0.000	0.000	0.000	0.000
44	A	83	VAL	0	-0.036	-0.023	22.609	0.003	0.003	0.000	0.000	0.000	0.000
45	A	84	LEU	0	-0.020	-0.021	25.655	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	85	TYR	0	0.023	0.013	29.112	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	86	GLU	-1	-0.783	-0.856	24.365	0.171	0.171	0.000	0.000	0.000	0.000
48	A	87	LEU	0	-0.149	-0.049	27.228	0.001	0.001	0.000	0.000	0.000	0.000
49	A	88	SER	0	-0.014	0.047	29.821	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	89	PRO	0	0.000	-0.012	33.361	0.003	0.003	0.000	0.000	0.000	0.000
51	A	90	ILE	0	-0.046	-0.046	31.549	0.004	0.004	0.000	0.000	0.000	0.000
52	A	91	GLU	-1	-0.901	-0.951	34.980	0.063	0.063	0.000	0.000	0.000	0.000
53	A	92	ASP	-1	-0.757	-0.872	37.027	0.062	0.062	0.000	0.000	0.000	0.000
54	A	93	PHE	0	-0.056	-0.038	38.208	0.000	0.000	0.000	0.000	0.000	0.000
55	A	94	SER	0	-0.078	-0.052	39.896	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	95	GLY	0	0.064	0.044	42.157	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	96	SER	0	-0.055	-0.027	43.185	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	97	MET	0	-0.012	-0.009	41.121	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	98	SER	0	0.004	0.004	39.386	0.004	0.004	0.000	0.000	0.000	0.000
60	A	99	LEU	0	-0.015	0.001	35.198	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	100	SER	0	-0.019	0.001	35.445	0.005	0.005	0.000	0.000	0.000	0.000
62	A	101	PHE	0	0.008	-0.020	32.049	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	102	SER	0	0.000	-0.005	33.579	0.001	0.001	0.000	0.000	0.000	0.000
64	A	103	ASP	-1	-0.864	-0.926	34.243	0.055	0.055	0.000	0.000	0.000	0.000
65	A	104	PRO	0	-0.005	0.002	29.123	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	105	ARG	1	0.874	0.942	31.247	-0.055	-0.055	0.000	0.000	0.000	0.000
67	A	106	PHE	0	-0.021	-0.030	25.994	0.004	0.004	0.000	0.000	0.000	0.000
68	A	107	ASP	-1	-0.892	-0.926	31.707	0.038	0.038	0.000	0.000	0.000	0.000
69	A	108	ASP	-1	-0.928	-0.967	32.472	0.033	0.033	0.000	0.000	0.000	0.000
70	A	109	VAL	0	-0.063	-0.047	28.603	0.002	0.002	0.000	0.000	0.000	0.000
71	A	110	LYS	1	0.857	0.937	29.506	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	111	ALA	0	0.039	0.024	30.873	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	112	PRO	0	0.033	0.008	30.243	0.003	0.003	0.000	0.000	0.000	0.000
74	A	113	VAL	0	0.040	0.010	25.814	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	114	ASP	-1	-0.880	-0.955	28.076	0.002	0.002	0.000	0.000	0.000	0.000
76	A	115	GLU	-1	-0.857	-0.932	30.383	0.008	0.008	0.000	0.000	0.000	0.000
77	A	116	CYS	0	-0.101	-0.049	26.690	0.001	0.001	0.000	0.000	0.000	0.000
78	A	117	LYS	1	0.860	0.935	24.404	0.007	0.007	0.000	0.000	0.000	0.000
79	A	118	ASP	-1	-0.930	-0.953	27.352	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	119	LYS	1	0.864	0.944	30.264	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	120	ASP	-1	-0.902	-0.945	26.459	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	121	MET	0	-0.054	-0.019	26.746	0.005	0.005	0.000	0.000	0.000	0.000
83	A	122	THR	0	-0.012	-0.032	22.444	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	123	TYR	0	-0.016	-0.003	24.098	0.001	0.001	0.000	0.000	0.000	0.000
85	A	124	ALA	0	-0.016	-0.019	24.218	0.008	0.008	0.000	0.000	0.000	0.000
86	A	125	ALA	0	0.050	0.020	26.195	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	126	PRO	0	-0.015	0.020	27.933	0.007	0.007	0.000	0.000	0.000	0.000
88	A	127	LEU	0	0.013	0.009	26.336	0.001	0.001	0.000	0.000	0.000	0.000
89	A	128	PHE	0	-0.016	-0.019	29.789	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	129	VAL	0	0.014	0.010	30.358	0.003	0.003	0.000	0.000	0.000	0.000
91	A	130	THR	0	0.018	0.005	33.396	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	131	ALA	0	-0.020	-0.012	35.330	0.004	0.004	0.000	0.000	0.000	0.000
93	A	132	GLU	-1	-0.916	-0.965	37.086	0.048	0.048	0.000	0.000	0.000	0.000
94	A	133	PHE	0	0.007	-0.023	39.763	0.003	0.003	0.000	0.000	0.000	0.000
95	A	134	ILE	0	0.026	0.022	41.750	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	135	ASN	0	0.042	0.019	44.036	0.002	0.002	0.000	0.000	0.000	0.000
97	A	136	ASN	0	-0.014	-0.024	43.557	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	137	ASN	0	-0.035	-0.007	47.663	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	138	THR	0	-0.034	-0.024	50.533	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	139	GLY	0	-0.003	0.006	49.765	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	140	GLU	-1	-0.972	-0.981	49.196	0.036	0.036	0.000	0.000	0.000	0.000
102	A	141	ILE	0	0.019	0.005	44.606	0.002	0.002	0.000	0.000	0.000	0.000
103	A	142	LYS	1	0.896	0.961	44.424	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	143	SER	0	0.030	0.017	41.845	0.003	0.003	0.000	0.000	0.000	0.000
105	A	144	GLN	0	0.012	-0.012	40.276	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	145	THR	0	0.011	0.015	36.880	0.003	0.003	0.000	0.000	0.000	0.000
107	A	146	VAL	0	-0.038	-0.024	33.570	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	147	PHE	0	0.023	0.024	30.644	0.003	0.003	0.000	0.000	0.000	0.000
109	A	148	MET	0	-0.024	-0.026	28.134	0.001	0.001	0.000	0.000	0.000	0.000
110	A	149	GLY	0	-0.009	-0.009	27.380	0.006	0.006	0.000	0.000	0.000	0.000
111	A	150	ASP	-1	-0.885	-0.945	26.742	0.049	0.049	0.000	0.000	0.000	0.000
112	A	151	PHE	0	-0.018	-0.020	21.350	0.010	0.010	0.000	0.000	0.000	0.000
113	A	152	PRO	0	-0.019	-0.016	20.151	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	153	MET	0	-0.035	-0.001	21.756	0.009	0.009	0.000	0.000	0.000	0.000
115	A	154	MET	0	-0.061	-0.004	17.561	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	155	THR	0	0.001	-0.010	21.570	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	156	GLU	-1	-0.867	-0.949	23.026	0.019	0.019	0.000	0.000	0.000	0.000
118	A	157	LYS	1	0.859	0.932	21.448	0.012	0.012	0.000	0.000	0.000	0.000
119	A	158	GLY	0	0.019	0.008	19.035	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	159	THR	0	-0.107	-0.059	17.462	0.011	0.011	0.000	0.000	0.000	0.000
121	A	160	PHE	0	0.053	0.031	16.295	0.009	0.009	0.000	0.000	0.000	0.000
122	A	161	ILE	0	0.008	0.007	19.222	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	162	ILE	0	-0.007	-0.005	17.590	0.007	0.007	0.000	0.000	0.000	0.000
124	A	163	ASN	0	-0.023	-0.032	20.748	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	164	GLY	0	0.099	0.076	23.396	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	165	THR	0	-0.085	-0.020	19.240	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	166	GLU	-1	-0.820	-0.908	19.673	0.003	0.003	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.841	0.918	14.527	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	168	VAL	0	0.051	0.021	12.974	0.011	0.011	0.000	0.000	0.000	0.000
130	A	169	VAL	0	-0.001	0.011	10.908	0.008	0.008	0.000	0.000	0.000	0.000
131	A	170	VAL	0	-0.008	-0.013	7.822	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	171	SER	0	0.016	0.007	8.947	0.094	0.094	0.000	0.000	0.000	0.000
133	A	172	GLN	0	-0.013	-0.019	6.148	0.236	0.236	0.000	0.000	0.000	0.000
134	A	173	LEU	0	0.081	0.059	7.660	-0.050	-0.050	0.000	0.000	0.000	0.000
135	A	174	VAL	0	-0.091	-0.055	8.313	0.347	0.347	0.000	0.000	0.000	0.000
136	A	175	ARG	1	0.956	0.982	9.064	-0.853	-0.853	0.000	0.000	0.000	0.000
137	A	176	SER	0	0.000	-0.018	13.050	0.003	0.003	0.000	0.000	0.000	0.000
138	A	177	PRO	0	0.024	0.019	16.537	0.012	0.012	0.000	0.000	0.000	0.000
139	A	178	GLY	0	-0.009	-0.005	19.379	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	179	VAL	0	-0.015	0.004	20.527	0.024	0.024	0.000	0.000	0.000	0.000
141	A	180	TYR	0	-0.078	-0.050	17.660	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	181	PHE	0	0.064	0.024	19.359	0.021	0.021	0.000	0.000	0.000	0.000
143	A	182	ASP	-1	-0.861	-0.883	16.477	0.200	0.200	0.000	0.000	0.000	0.000
144	A	183	GLU	-1	-0.877	-0.946	19.475	0.056	0.056	0.000	0.000	0.000	0.000
145	A	184	THR	0	-0.052	-0.027	16.858	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	185	ILE	0	0.066	0.048	19.853	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	186	ASP	-1	-0.821	-0.845	20.605	0.037	0.037	0.000	0.000	0.000	0.000
148	A	187	LYS	1	0.982	0.975	20.759	0.006	0.006	0.000	0.000	0.000	0.000
149	A	188	SER	0	-0.205	-0.154	22.771	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	189	THR	0	-0.016	-0.057	25.580	0.001	0.001	0.000	0.000	0.000	0.000
151	A	190	ASP	-1	-0.923	-0.939	25.797	0.009	0.009	0.000	0.000	0.000	0.000
152	A	191	LYS	1	0.868	0.946	26.103	-0.042	-0.042	0.000	0.000	0.000	0.000
153	A	192	THR	0	0.067	0.023	24.586	0.001	0.001	0.000	0.000	0.000	0.000
154	A	193	LEU	0	-0.105	-0.041	21.231	0.001	0.001	0.000	0.000	0.000	0.000
155	A	194	HIS	0	0.104	0.063	21.973	0.006	0.006	0.000	0.000	0.000	0.000
156	A	195	SER	0	-0.110	-0.092	18.133	0.013	0.013	0.000	0.000	0.000	0.000
157	A	196	VAL	0	0.060	0.027	20.072	0.001	0.001	0.000	0.000	0.000	0.000
158	A	197	LYS	1	0.903	0.951	12.354	-0.496	-0.496	0.000	0.000	0.000	0.000
159	A	198	VAL	0	0.055	0.021	18.573	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	199	ILE	0	-0.081	-0.037	14.903	0.033	0.033	0.000	0.000	0.000	0.000
161	A	200	PRO	0	0.007	0.024	17.547	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	201	SER	0	-0.080	-0.046	17.891	0.051	0.051	0.000	0.000	0.000	0.000
163	A	202	ARG	1	0.899	0.928	18.046	-0.144	-0.144	0.000	0.000	0.000	0.000
164	A	203	GLY	0	0.086	0.047	18.537	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	204	ALA	0	-0.007	0.009	18.031	0.042	0.042	0.000	0.000	0.000	0.000
166	A	205	TRP	0	-0.028	-0.035	11.384	0.077	0.077	0.000	0.000	0.000	0.000
167	A	206	LEU	0	0.020	0.012	18.150	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	207	GLU	-1	-0.957	-0.976	15.650	0.402	0.402	0.000	0.000	0.000	0.000
169	A	208	PHE	0	0.057	0.025	20.209	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	209	ASP	-1	-0.841	-0.921	20.517	0.165	0.165	0.000	0.000	0.000	0.000
171	A	210	VAL	0	0.066	0.047	22.613	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	211	ASP	-1	-0.823	-0.898	23.580	0.083	0.083	0.000	0.000	0.000	0.000
173	A	212	LYS	1	0.948	0.962	24.112	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	213	ARG	1	0.817	0.902	24.393	-0.073	-0.073	0.000	0.000	0.000	0.000
175	A	214	ASP	-1	-0.817	-0.892	28.475	0.048	0.048	0.000	0.000	0.000	0.000
176	A	215	THR	0	-0.042	-0.021	27.485	0.002	0.002	0.000	0.000	0.000	0.000
177	A	216	VAL	0	0.085	0.036	26.970	0.008	0.008	0.000	0.000	0.000	0.000
178	A	217	GLY	0	-0.024	-0.012	25.086	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	218	VAL	0	0.002	-0.008	23.625	0.009	0.009	0.000	0.000	0.000	0.000
180	A	219	ARG	1	0.887	0.939	17.832	-0.214	-0.214	0.000	0.000	0.000	0.000
181	A	220	ILE	0	0.061	0.028	20.673	0.018	0.018	0.000	0.000	0.000	0.000
182	A	221	ASP	-1	-0.890	-0.955	18.545	0.275	0.275	0.000	0.000	0.000	0.000
183	A	222	ARG	1	0.849	0.937	9.429	-0.760	-0.760	0.000	0.000	0.000	0.000
184	A	223	LYS	1	0.896	0.976	16.750	-0.226	-0.226	0.000	0.000	0.000	0.000
185	A	224	ARG	1	0.933	0.946	19.456	-0.124	-0.124	0.000	0.000	0.000	0.000
186	A	225	ARG	1	0.733	0.870	21.492	-0.116	-0.116	0.000	0.000	0.000	0.000
187	A	226	GLN	0	0.005	0.005	23.274	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	227	PRO	0	0.083	0.050	26.665	0.009	0.009	0.000	0.000	0.000	0.000
189	A	228	VAL	0	0.031	-0.001	27.986	0.002	0.002	0.000	0.000	0.000	0.000
190	A	229	THR	0	0.008	-0.020	29.230	0.001	0.001	0.000	0.000	0.000	0.000
191	A	230	VAL	0	0.002	0.021	30.331	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	231	LEU	0	-0.007	-0.010	26.830	0.001	0.001	0.000	0.000	0.000	0.000
193	A	232	LEU	0	0.016	0.010	30.608	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	233	LYS	1	0.891	0.950	33.601	-0.067	-0.067	0.000	0.000	0.000	0.000
195	A	234	ALA	0	-0.054	-0.026	32.241	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	235	LEU	0	-0.068	-0.035	30.880	0.001	0.001	0.000	0.000	0.000	0.000
197	A	236	GLY	0	-0.003	0.012	34.908	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	237	TRP	0	-0.093	-0.039	36.465	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	238	THR	0	0.029	0.003	38.811	0.001	0.001	0.000	0.000	0.000	0.000
200	A	239	SER	0	0.056	-0.004	40.371	0.003	0.003	0.000	0.000	0.000	0.000
201	A	240	GLU	-1	-0.905	-0.954	41.439	0.046	0.046	0.000	0.000	0.000	0.000
202	A	241	GLN	0	0.059	0.031	40.975	0.001	0.001	0.000	0.000	0.000	0.000
203	A	242	ILE	0	-0.008	0.002	36.111	0.002	0.002	0.000	0.000	0.000	0.000
204	A	243	VAL	0	-0.040	-0.029	38.708	0.001	0.001	0.000	0.000	0.000	0.000
205	A	244	GLU	-1	-0.997	-0.984	40.962	0.049	0.049	0.000	0.000	0.000	0.000
206	A	245	ARG	1	0.886	0.951	35.486	-0.074	-0.074	0.000	0.000	0.000	0.000
207	A	246	PHE	0	-0.013	-0.042	32.785	0.002	0.002	0.000	0.000	0.000	0.000
208	A	247	GLY	0	0.027	0.028	37.261	0.000	0.000	0.000	0.000	0.000	0.000
209	A	248	PHE	0	-0.067	-0.038	34.456	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	249	SER	0	0.026	0.034	33.756	0.000	0.000	0.000	0.000	0.000	0.000
211	A	250	GLU	-1	-0.846	-0.946	36.341	0.041	0.041	0.000	0.000	0.000	0.000
212	A	251	ILE	0	0.026	0.020	29.642	0.000	0.000	0.000	0.000	0.000	0.000
213	A	252	MET	0	-0.021	0.040	32.039	0.007	0.007	0.000	0.000	0.000	0.000
214	A	253	ARG	1	0.924	0.972	34.205	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	254	SER	0	0.033	0.035	34.216	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	255	THR	0	-0.074	-0.095	30.717	0.001	0.001	0.000	0.000	0.000	0.000
217	A	256	LEU	0	-0.031	-0.016	33.484	0.002	0.002	0.000	0.000	0.000	0.000
218	A	257	GLU	-1	-0.949	-0.968	36.369	0.042	0.042	0.000	0.000	0.000	0.000
219	A	258	LYS	1	0.827	0.906	33.711	-0.050	-0.050	0.000	0.000	0.000	0.000
220	A	259	ASP	-1	-0.800	-0.879	34.187	0.076	0.076	0.000	0.000	0.000	0.000
221	A	260	ASN	0	-0.046	-0.031	35.245	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	261	THR	0	-0.053	-0.016	33.914	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	262	VAL	0	0.034	0.013	37.094	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	263	GLY	0	0.018	0.005	40.297	0.000	0.000	0.000	0.000	0.000	0.000
225	A	264	THR	0	0.017	-0.004	37.090	0.001	0.001	0.000	0.000	0.000	0.000
226	A	265	ASP	-1	-0.877	-0.949	36.867	0.064	0.064	0.000	0.000	0.000	0.000
227	A	266	GLU	-1	-0.882	-0.943	37.216	0.058	0.058	0.000	0.000	0.000	0.000
228	A	267	ALA	0	-0.006	0.005	33.729	0.003	0.003	0.000	0.000	0.000	0.000
229	A	268	LEU	0	-0.002	-0.006	32.509	0.008	0.008	0.000	0.000	0.000	0.000
230	A	269	LEU	0	-0.009	-0.007	32.284	0.006	0.006	0.000	0.000	0.000	0.000
231	A	270	ASP	-1	-0.848	-0.894	30.841	0.092	0.092	0.000	0.000	0.000	0.000
232	A	271	ILE	0	0.045	0.023	27.154	0.008	0.008	0.000	0.000	0.000	0.000
233	A	272	TYR	0	-0.015	-0.008	27.501	0.012	0.012	0.000	0.000	0.000	0.000
234	A	273	ARG	1	0.943	0.978	28.323	-0.067	-0.067	0.000	0.000	0.000	0.000
235	A	274	LYS	1	0.783	0.872	24.715	-0.092	-0.092	0.000	0.000	0.000	0.000
236	A	275	LEU	0	-0.058	-0.033	22.851	0.014	0.014	0.000	0.000	0.000	0.000
237	A	276	ARG	1	0.883	0.941	24.036	-0.118	-0.118	0.000	0.000	0.000	0.000
238	A	277	PRO	0	0.016	0.010	23.871	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	278	GLY	0	-0.014	-0.007	27.157	0.000	0.000	0.000	0.000	0.000	0.000
240	A	279	GLU	-1	-0.871	-0.902	28.048	0.096	0.096	0.000	0.000	0.000	0.000
241	A	280	PRO	0	-0.003	-0.003	31.654	0.001	0.001	0.000	0.000	0.000	0.000
242	A	281	PRO	0	-0.026	-0.014	32.945	0.002	0.002	0.000	0.000	0.000	0.000
243	A	282	THR	0	0.018	0.019	34.719	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	283	LYS	1	0.959	0.983	36.148	-0.058	-0.058	0.000	0.000	0.000	0.000
245	A	284	GLU	-1	-0.851	-0.940	36.901	0.066	0.066	0.000	0.000	0.000	0.000
246	A	285	SER	0	-0.021	-0.011	33.494	0.005	0.005	0.000	0.000	0.000	0.000
247	A	286	ALA	0	0.032	0.012	31.960	0.008	0.008	0.000	0.000	0.000	0.000
248	A	287	GLN	0	0.052	0.022	31.863	0.004	0.004	0.000	0.000	0.000	0.000
249	A	288	THR	0	0.023	0.013	32.153	0.004	0.004	0.000	0.000	0.000	0.000
250	A	289	LEU	0	-0.087	-0.034	26.093	0.007	0.007	0.000	0.000	0.000	0.000
251	A	290	LEU	0	0.024	0.000	27.811	0.012	0.012	0.000	0.000	0.000	0.000
252	A	291	GLU	-1	-0.932	-0.966	28.955	0.097	0.097	0.000	0.000	0.000	0.000
253	A	292	ASN	0	-0.050	-0.046	27.998	0.002	0.002	0.000	0.000	0.000	0.000
254	A	293	LEU	0	-0.065	-0.015	22.993	0.011	0.011	0.000	0.000	0.000	0.000
255	A	294	PHE	0	0.001	-0.013	21.988	0.015	0.015	0.000	0.000	0.000	0.000
256	A	295	PHE	0	0.014	0.013	26.352	0.000	0.000	0.000	0.000	0.000	0.000
257	A	296	LYS	1	0.947	0.979	28.832	-0.111	-0.111	0.000	0.000	0.000	0.000
258	A	297	GLU	-1	-0.821	-0.925	28.149	0.120	0.120	0.000	0.000	0.000	0.000
259	A	298	LYS	1	0.941	0.975	27.633	-0.098	-0.098	0.000	0.000	0.000	0.000
260	A	299	ARG	1	0.748	0.840	24.594	-0.131	-0.131	0.000	0.000	0.000	0.000
261	A	300	TYR	0	-0.021	0.006	21.828	0.018	0.018	0.000	0.000	0.000	0.000
262	A	301	ASP	-1	-0.804	-0.905	22.983	0.152	0.152	0.000	0.000	0.000	0.000
263	A	302	LEU	0	-0.029	-0.021	22.344	0.029	0.029	0.000	0.000	0.000	0.000
264	A	303	ALA	0	0.019	0.002	22.997	0.010	0.010	0.000	0.000	0.000	0.000
265	A	304	ARG	1	1.007	0.992	24.835	-0.097	-0.097	0.000	0.000	0.000	0.000
266	A	305	VAL	0	0.014	0.007	22.066	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	306	GLY	0	0.063	0.024	23.335	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	307	ARG	1	0.802	0.895	23.973	-0.127	-0.127	0.000	0.000	0.000	0.000
269	A	308	TYR	0	0.026	0.000	27.587	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	309	LYS	1	0.808	0.908	20.339	-0.206	-0.206	0.000	0.000	0.000	0.000
271	A	310	VAL	0	0.016	0.009	24.667	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	311	ASN	0	0.038	0.023	26.839	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	312	LYS	1	0.957	0.982	27.543	-0.101	-0.101	0.000	0.000	0.000	0.000
274	A	313	LYS	1	0.812	0.913	24.425	-0.126	-0.126	0.000	0.000	0.000	0.000
275	A	314	LEU	0	0.000	-0.008	27.611	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	315	GLY	0	0.043	0.045	30.649	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	316	LEU	0	-0.044	-0.025	31.383	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	317	HIS	1	0.853	0.921	33.694	-0.081	-0.081	0.000	0.000	0.000	0.000
279	A	318	VAL	0	0.020	0.018	36.080	0.001	0.001	0.000	0.000	0.000	0.000
280	A	319	GLY	0	0.012	0.001	37.129	0.000	0.000	0.000	0.000	0.000	0.000
281	A	320	GLU	-1	-0.945	-0.968	37.748	0.067	0.067	0.000	0.000	0.000	0.000
282	A	321	PRO	0	-0.004	0.004	36.780	0.004	0.004	0.000	0.000	0.000	0.000
283	A	322	ILE	0	-0.048	-0.034	30.291	0.002	0.002	0.000	0.000	0.000	0.000
284	A	323	THR	0	0.014	0.005	34.396	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	324	SER	0	0.018	0.015	32.125	0.002	0.002	0.000	0.000	0.000	0.000
286	A	325	SER	0	-0.020	-0.008	26.994	0.001	0.001	0.000	0.000	0.000	0.000
287	A	326	THR	0	-0.007	0.020	26.815	0.015	0.015	0.000	0.000	0.000	0.000
288	A	327	LEU	0	-0.011	-0.007	24.839	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	328	THR	0	0.033	0.010	28.047	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	329	GLU	-1	-0.822	-0.927	30.465	0.091	0.091	0.000	0.000	0.000	0.000
291	A	330	GLU	-1	-0.863	-0.938	32.474	0.083	0.083	0.000	0.000	0.000	0.000
292	A	331	ASP	-1	-0.779	-0.874	28.218	0.123	0.123	0.000	0.000	0.000	0.000
293	A	332	VAL	0	-0.033	-0.009	27.293	0.006	0.006	0.000	0.000	0.000	0.000
294	A	333	VAL	0	0.011	-0.001	29.049	0.001	0.001	0.000	0.000	0.000	0.000
295	A	334	ALA	0	0.033	0.025	31.101	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	335	THR	0	-0.043	-0.031	24.669	0.003	0.003	0.000	0.000	0.000	0.000
297	A	336	ILE	0	-0.032	-0.010	27.408	0.002	0.002	0.000	0.000	0.000	0.000
298	A	337	GLU	-1	-0.772	-0.874	28.823	0.069	0.069	0.000	0.000	0.000	0.000
299	A	338	TYR	0	0.019	-0.001	26.512	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	339	LEU	0	-0.044	-0.021	23.606	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	340	VAL	0	-0.016	-0.011	26.992	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	341	ARG	1	0.835	0.908	30.095	-0.069	-0.069	0.000	0.000	0.000	0.000
303	A	342	LEU	0	-0.023	-0.005	24.377	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	343	HIS	0	-0.103	-0.051	26.901	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	344	GLU	-1	-0.922	-0.967	29.061	0.050	0.050	0.000	0.000	0.000	0.000
306	A	345	GLY	0	-0.023	0.003	31.404	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	346	GLN	0	-0.036	-0.017	32.543	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	347	THR	0	0.051	0.018	32.209	0.003	0.003	0.000	0.000	0.000	0.000
309	A	348	THR	0	-0.011	0.007	33.668	0.003	0.003	0.000	0.000	0.000	0.000
310	A	349	MET	0	0.015	0.014	31.200	0.002	0.002	0.000	0.000	0.000	0.000
311	A	350	THR	0	0.006	0.002	35.279	0.000	0.000	0.000	0.000	0.000	0.000
312	A	351	VAL	0	0.021	0.020	33.902	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	352	PRO	0	-0.010	-0.019	37.103	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	353	GLY	0	0.009	0.014	39.776	0.002	0.002	0.000	0.000	0.000	0.000
315	A	354	GLY	0	-0.020	0.000	37.734	0.001	0.001	0.000	0.000	0.000	0.000
316	A	355	VAL	0	-0.086	-0.048	36.432	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	356	GLU	-1	-0.939	-0.971	36.610	0.050	0.050	0.000	0.000	0.000	0.000
318	A	357	VAL	0	-0.067	-0.025	31.936	0.000	0.000	0.000	0.000	0.000	0.000
319	A	358	PRO	0	0.017	0.010	30.589	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	359	VAL	0	-0.061	-0.027	29.270	0.008	0.008	0.000	0.000	0.000	0.000
321	A	360	GLU	-1	-0.925	-0.977	26.461	0.065	0.065	0.000	0.000	0.000	0.000
322	A	361	THR	0	-0.005	-0.015	21.626	0.008	0.008	0.000	0.000	0.000	0.000
323	A	362	ASP	-1	-0.837	-0.922	20.078	0.143	0.143	0.000	0.000	0.000	0.000
324	A	363	ASP	-1	-0.868	-0.935	18.833	0.100	0.100	0.000	0.000	0.000	0.000
325	A	364	ILE	0	-0.099	-0.061	13.979	0.020	0.020	0.000	0.000	0.000	0.000
326	A	365	ASP	-1	-0.885	-0.928	14.314	0.076	0.076	0.000	0.000	0.000	0.000
327	A	366	HIS	0	-0.054	0.068	13.461	0.045	0.045	0.000	0.000	0.000	0.000
328	A	367	PHE	0	0.020	-0.191	14.516	0.052	0.052	0.000	0.000	0.000	0.000
329	A	368	GLY	0	0.092	0.116	16.600	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	369	ASN	0	-0.066	-0.032	16.581	0.006	0.006	0.000	0.000	0.000	0.000
331	A	370	ARG	1	0.824	0.943	7.858	-0.789	-0.789	0.000	0.000	0.000	0.000
332	A	371	ARG	1	0.981	1.000	13.438	-0.373	-0.373	0.000	0.000	0.000	0.000
333	A	372	LEU	0	0.009	-0.002	11.700	0.081	0.081	0.000	0.000	0.000	0.000
334	A	373	ARG	1	0.890	0.957	11.101	-0.584	-0.584	0.000	0.000	0.000	0.000
335	A	374	THR	0	0.035	0.004	11.978	0.021	0.021	0.000	0.000	0.000	0.000
336	A	375	VAL	0	0.058	0.019	13.283	0.045	0.045	0.000	0.000	0.000	0.000
337	A	376	GLY	0	0.057	0.036	14.255	0.015	0.015	0.000	0.000	0.000	0.000
338	A	377	GLU	-1	-0.799	-0.912	15.434	0.252	0.252	0.000	0.000	0.000	0.000
339	A	378	LEU	0	-0.132	-0.059	9.873	0.046	0.046	0.000	0.000	0.000	0.000
340	A	379	ILE	0	0.019	0.014	13.662	0.011	0.011	0.000	0.000	0.000	0.000
341	A	380	GLN	0	-0.022	-0.009	16.331	0.012	0.012	0.000	0.000	0.000	0.000
342	A	381	ASN	0	-0.039	-0.037	13.947	-0.039	-0.039	0.000	0.000	0.000	0.000
343	A	382	GLN	0	-0.037	-0.019	14.359	0.023	0.023	0.000	0.000	0.000	0.000
344	A	383	ILE	0	-0.001	0.016	17.024	-0.021	-0.021	0.000	0.000	0.000	0.000
345	A	384	ARG	1	0.819	0.901	19.046	-0.227	-0.227	0.000	0.000	0.000	0.000
346	A	385	VAL	0	0.003	0.013	16.679	-0.016	-0.016	0.000	0.000	0.000	0.000
347	A	386	GLY	0	0.007	0.004	20.016	-0.016	-0.016	0.000	0.000	0.000	0.000
348	A	387	MET	0	0.020	-0.007	22.271	-0.016	-0.016	0.000	0.000	0.000	0.000
349	A	388	SER	0	0.002	0.004	22.500	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	389	ARG	1	0.901	0.942	18.263	-0.193	-0.193	0.000	0.000	0.000	0.000
351	A	390	MET	0	-0.050	-0.009	25.461	-0.012	-0.012	0.000	0.000	0.000	0.000
352	A	391	GLU	-1	-0.793	-0.902	27.780	0.112	0.112	0.000	0.000	0.000	0.000
353	A	392	ARG	1	0.801	0.866	26.401	-0.114	-0.114	0.000	0.000	0.000	0.000
354	A	393	VAL	0	0.004	0.010	29.546	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	394	VAL	0	0.028	0.028	31.972	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	395	ARG	1	0.867	0.922	31.694	-0.095	-0.095	0.000	0.000	0.000	0.000
357	A	396	GLU	-1	-0.958	-0.967	33.403	0.066	0.066	0.000	0.000	0.000	0.000
358	A	397	ARG	1	0.866	0.940	35.012	-0.064	-0.064	0.000	0.000	0.000	0.000
359	A	398	MET	0	-0.020	-0.002	37.644	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	399	THR	0	-0.104	-0.051	38.995	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	400	THR	0	-0.039	-0.023	39.975	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	401	GLN	0	-0.023	-0.003	39.843	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	402	ASP	-1	-0.853	-0.922	43.795	0.036	0.036	0.000	0.000	0.000	0.000
364	A	403	VAL	0	0.035	-0.004	45.848	0.000	0.000	0.000	0.000	0.000	0.000
365	A	404	GLU	-1	-0.939	-0.972	47.001	0.035	0.035	0.000	0.000	0.000	0.000
366	A	405	ALA	0	-0.083	-0.041	47.225	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	406	ILE	0	-0.044	0.002	41.731	0.001	0.001	0.000	0.000	0.000	0.000
368	A	407	THR	0	-0.030	-0.015	42.600	0.000	0.000	0.000	0.000	0.000	0.000
369	A	408	PRO	0	0.084	0.039	38.113	0.002	0.002	0.000	0.000	0.000	0.000
370	A	409	GLN	0	0.017	0.000	37.512	0.005	0.005	0.000	0.000	0.000	0.000
371	A	410	THR	0	-0.076	-0.020	38.212	0.000	0.000	0.000	0.000	0.000	0.000
372	A	411	LEU	0	0.013	0.008	36.612	0.002	0.002	0.000	0.000	0.000	0.000
373	A	412	ILE	0	0.003	0.002	31.997	0.005	0.005	0.000	0.000	0.000	0.000
374	A	413	ASN	0	-0.010	-0.005	30.319	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	414	ILE	0	0.048	0.015	28.856	0.007	0.007	0.000	0.000	0.000	0.000
376	A	415	ARG	1	0.946	0.963	27.417	-0.062	-0.062	0.000	0.000	0.000	0.000
377	A	416	PRO	0	-0.021	-0.014	24.276	0.003	0.003	0.000	0.000	0.000	0.000
378	A	417	VAL	0	0.042	0.026	22.758	0.014	0.014	0.000	0.000	0.000	0.000
379	A	418	VAL	0	0.042	0.021	22.472	0.008	0.008	0.000	0.000	0.000	0.000
380	A	419	ALA	0	-0.063	-0.027	21.634	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	420	ALA	0	0.018	0.019	18.518	0.004	0.004	0.000	0.000	0.000	0.000
382	A	421	ILE	0	0.039	0.025	17.438	0.022	0.022	0.000	0.000	0.000	0.000
383	A	422	LYS	1	0.953	0.967	17.945	-0.058	-0.058	0.000	0.000	0.000	0.000
384	A	423	GLU	-1	-1.001	-0.998	14.398	0.212	0.212	0.000	0.000	0.000	0.000
385	A	424	PHE	0	-0.056	-0.023	11.982	0.017	0.017	0.000	0.000	0.000	0.000
386	A	425	PHE	0	-0.004	0.007	12.916	0.002	0.002	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)