FMO DATABASE

FMODB ID: VK5R1

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	386
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6365450.902842
FMO2-HF: Nuclear repulsion	6211739.03223
FMO2-HF: Total energy	-153711.870611
FMO2-MP2: Total energy	-154159.67529

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.
-4.447	-0.807	-0.035	-1.966	-1.639	0.004

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 : -0.009 / q_NPA : 0.000

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	0.009	0.011	3.752	-3.016	0.624	-0.035	-1.966	-1.639	0.004
4	A	-3	SER	0	0.012	0.001	5.664	-0.296	-0.296	0.000	0.000	0.000	0.000
5	A	-2	HIS	0	0.031	0.018	6.581	-0.034	-0.034	0.000	0.000	0.000	0.000
6	A	-1	MET	0	-0.009	-0.009	9.671	0.018	0.018	0.000	0.000	0.000	0.000
7	A	0	MET	0	-0.036	0.021	12.479	0.059	0.059	0.000	0.000	0.000	0.000
8	A	47	LEU	0	0.046	0.022	14.946	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	48	LEU	0	0.024	0.004	18.704	0.020	0.020	0.000	0.000	0.000	0.000
10	A	49	ASP	-1	-0.823	-0.913	19.887	0.036	0.036	0.000	0.000	0.000	0.000
11	A	50	VAL	0	-0.028	-0.012	18.381	0.011	0.011	0.000	0.000	0.000	0.000
12	A	51	GLN	0	0.003	-0.015	15.122	0.057	0.057	0.000	0.000	0.000	0.000
13	A	52	THR	0	0.097	0.040	18.253	0.014	0.014	0.000	0.000	0.000	0.000
14	A	53	ASP	-1	-0.894	-0.937	21.479	0.094	0.094	0.000	0.000	0.000	0.000
15	A	54	SER	0	-0.059	-0.037	18.278	0.019	0.019	0.000	0.000	0.000	0.000
16	A	55	PHE	0	0.042	-0.010	19.241	0.019	0.019	0.000	0.000	0.000	0.000
17	A	56	GLU	-1	-0.752	-0.839	21.270	0.077	0.077	0.000	0.000	0.000	0.000
18	A	57	TRP	0	-0.046	-0.010	19.335	0.011	0.011	0.000	0.000	0.000	0.000
19	A	58	LEU	0	-0.057	-0.018	19.388	0.005	0.005	0.000	0.000	0.000	0.000
20	A	59	ILE	0	-0.056	-0.031	22.976	0.002	0.002	0.000	0.000	0.000	0.000
21	A	60	GLY	0	0.025	0.025	25.914	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	61	SER	0	-0.033	-0.040	28.019	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	62	PRO	0	0.031	-0.011	29.931	0.002	0.002	0.000	0.000	0.000	0.000
24	A	63	ARG	1	0.943	0.972	28.568	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	64	TRP	0	0.023	0.018	26.637	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	65	ARG	1	0.907	0.948	29.201	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	66	GLU	-1	-0.928	-0.961	32.232	0.049	0.049	0.000	0.000	0.000	0.000
28	A	67	SER	0	0.023	0.025	28.172	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	68	ALA	0	-0.044	-0.039	29.369	0.000	0.000	0.000	0.000	0.000	0.000
30	A	69	ALA	0	-0.003	-0.009	30.983	0.001	0.001	0.000	0.000	0.000	0.000
31	A	70	GLU	-1	-0.986	-0.992	33.355	0.042	0.042	0.000	0.000	0.000	0.000
32	A	71	ARG	1	0.776	0.909	26.188	-0.094	-0.094	0.000	0.000	0.000	0.000
33	A	72	GLY	0	-0.033	-0.015	32.719	0.001	0.001	0.000	0.000	0.000	0.000
34	A	73	ASP	-1	-0.890	-0.937	29.090	0.099	0.099	0.000	0.000	0.000	0.000
35	A	74	VAL	0	-0.035	-0.019	32.560	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	75	ASN	0	-0.078	-0.047	33.990	0.002	0.002	0.000	0.000	0.000	0.000
37	A	76	PRO	0	0.029	0.032	30.865	0.006	0.006	0.000	0.000	0.000	0.000
38	A	77	VAL	0	0.006	0.000	28.245	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	78	GLY	0	0.031	0.011	26.862	0.007	0.007	0.000	0.000	0.000	0.000
40	A	79	GLY	0	0.009	-0.003	23.040	0.008	0.008	0.000	0.000	0.000	0.000
41	A	80	LEU	0	0.005	-0.023	22.952	0.014	0.014	0.000	0.000	0.000	0.000
42	A	81	GLU	-1	-0.835	-0.897	25.346	0.109	0.109	0.000	0.000	0.000	0.000
43	A	82	GLU	-1	-0.798	-0.894	23.459	0.218	0.218	0.000	0.000	0.000	0.000
44	A	83	VAL	0	-0.041	-0.024	22.424	0.003	0.003	0.000	0.000	0.000	0.000
45	A	84	LEU	0	-0.009	-0.011	25.595	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	85	TYR	0	-0.007	-0.016	29.053	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	86	GLU	-1	-0.759	-0.829	24.092	0.240	0.240	0.000	0.000	0.000	0.000
48	A	87	LEU	0	-0.125	-0.055	26.823	0.002	0.002	0.000	0.000	0.000	0.000
49	A	88	SER	0	-0.002	0.047	29.773	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	89	PRO	0	-0.031	-0.030	33.291	0.003	0.003	0.000	0.000	0.000	0.000
51	A	90	ILE	0	-0.027	-0.038	31.549	0.005	0.005	0.000	0.000	0.000	0.000
52	A	91	GLU	-1	-0.895	-0.951	35.132	0.085	0.085	0.000	0.000	0.000	0.000
53	A	92	ASP	-1	-0.761	-0.858	37.437	0.085	0.085	0.000	0.000	0.000	0.000
54	A	93	PHE	0	-0.055	-0.035	38.493	0.000	0.000	0.000	0.000	0.000	0.000
55	A	94	SER	0	-0.081	-0.068	40.351	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	95	GLY	0	0.044	0.031	42.614	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	96	SER	0	-0.075	-0.024	43.585	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	97	MET	0	-0.001	-0.002	41.438	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	98	SER	0	0.017	0.007	39.433	0.004	0.004	0.000	0.000	0.000	0.000
60	A	99	LEU	0	-0.014	0.004	34.995	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	100	SER	0	-0.033	-0.005	35.381	0.007	0.007	0.000	0.000	0.000	0.000
62	A	101	PHE	0	0.017	-0.018	32.001	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	102	SER	0	0.002	-0.001	33.557	0.001	0.001	0.000	0.000	0.000	0.000
64	A	103	ASP	-1	-0.856	-0.917	34.198	0.078	0.078	0.000	0.000	0.000	0.000
65	A	104	PRO	0	-0.005	0.001	29.065	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	105	ARG	1	0.847	0.917	31.210	-0.079	-0.079	0.000	0.000	0.000	0.000
67	A	106	PHE	0	-0.012	-0.030	26.011	0.006	0.006	0.000	0.000	0.000	0.000
68	A	107	ASP	-1	-0.891	-0.928	31.691	0.058	0.058	0.000	0.000	0.000	0.000
69	A	108	ASP	-1	-0.925	-0.965	32.467	0.048	0.048	0.000	0.000	0.000	0.000
70	A	109	VAL	0	-0.059	-0.044	28.589	0.003	0.003	0.000	0.000	0.000	0.000
71	A	110	LYS	1	0.782	0.882	29.691	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	111	ALA	0	0.043	0.028	30.897	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	112	PRO	0	0.048	0.012	30.265	0.004	0.004	0.000	0.000	0.000	0.000
74	A	113	VAL	0	0.038	0.008	25.890	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	114	ASP	-1	-0.923	-0.971	28.116	0.009	0.009	0.000	0.000	0.000	0.000
76	A	115	GLU	-1	-0.779	-0.874	30.347	0.018	0.018	0.000	0.000	0.000	0.000
77	A	116	CYS	0	-0.089	-0.033	26.673	0.002	0.002	0.000	0.000	0.000	0.000
78	A	117	LYS	1	0.817	0.900	23.924	0.002	0.002	0.000	0.000	0.000	0.000
79	A	118	ASP	-1	-0.949	-0.957	27.194	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	119	LYS	1	0.823	0.893	30.160	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	120	ASP	-1	-0.905	-0.944	26.330	0.000	0.000	0.000	0.000	0.000	0.000
82	A	121	MET	0	-0.054	-0.024	26.773	0.006	0.006	0.000	0.000	0.000	0.000
83	A	122	THR	0	-0.008	-0.023	22.464	0.000	0.000	0.000	0.000	0.000	0.000
84	A	123	TYR	0	-0.010	-0.002	24.126	0.000	0.000	0.000	0.000	0.000	0.000
85	A	124	ALA	0	-0.010	-0.016	24.230	0.011	0.011	0.000	0.000	0.000	0.000
86	A	125	ALA	0	0.053	0.026	26.200	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	126	PRO	0	-0.027	0.009	27.922	0.011	0.011	0.000	0.000	0.000	0.000
88	A	127	LEU	0	0.003	0.007	26.238	0.000	0.000	0.000	0.000	0.000	0.000
89	A	128	PHE	0	-0.014	-0.021	29.764	0.000	0.000	0.000	0.000	0.000	0.000
90	A	129	VAL	0	0.018	0.008	30.264	0.004	0.004	0.000	0.000	0.000	0.000
91	A	130	THR	0	0.026	0.016	33.355	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	131	ALA	0	-0.014	-0.008	35.224	0.006	0.006	0.000	0.000	0.000	0.000
93	A	132	GLU	-1	-0.910	-0.960	37.033	0.067	0.067	0.000	0.000	0.000	0.000
94	A	133	PHE	0	-0.008	-0.026	39.701	0.005	0.005	0.000	0.000	0.000	0.000
95	A	134	ILE	0	0.025	0.020	41.687	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	135	ASN	0	0.050	0.024	44.095	0.003	0.003	0.000	0.000	0.000	0.000
97	A	136	ASN	0	-0.015	-0.030	43.748	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	137	ASN	0	-0.055	-0.020	47.785	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	138	THR	0	-0.018	-0.015	50.649	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	139	GLY	0	-0.004	0.004	49.715	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	140	GLU	-1	-0.883	-0.915	49.277	0.053	0.053	0.000	0.000	0.000	0.000
102	A	141	ILE	0	0.025	0.007	44.430	0.003	0.003	0.000	0.000	0.000	0.000
103	A	142	LYS	1	0.807	0.893	44.533	-0.058	-0.058	0.000	0.000	0.000	0.000
104	A	143	SER	0	0.030	0.016	41.804	0.005	0.005	0.000	0.000	0.000	0.000
105	A	144	GLN	0	0.007	-0.011	40.024	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	145	THR	0	0.011	0.017	36.888	0.004	0.004	0.000	0.000	0.000	0.000
107	A	146	VAL	0	-0.040	-0.029	33.575	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	147	PHE	0	0.027	0.031	30.573	0.004	0.004	0.000	0.000	0.000	0.000
109	A	148	MET	0	-0.020	-0.026	28.154	0.002	0.002	0.000	0.000	0.000	0.000
110	A	149	GLY	0	-0.011	-0.009	27.351	0.010	0.010	0.000	0.000	0.000	0.000
111	A	150	ASP	-1	-0.841	-0.907	26.569	0.075	0.075	0.000	0.000	0.000	0.000
112	A	151	PHE	0	-0.002	-0.015	21.432	0.015	0.015	0.000	0.000	0.000	0.000
113	A	152	PRO	0	-0.019	-0.016	20.195	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	153	MET	0	-0.016	0.006	21.753	0.013	0.013	0.000	0.000	0.000	0.000
115	A	154	MET	0	-0.079	-0.011	17.485	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	155	THR	0	-0.018	-0.019	21.585	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	156	GLU	-1	-0.838	-0.939	23.054	0.029	0.029	0.000	0.000	0.000	0.000
118	A	157	LYS	1	0.790	0.881	21.573	0.007	0.007	0.000	0.000	0.000	0.000
119	A	158	GLY	0	0.018	0.008	19.074	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	159	THR	0	-0.109	-0.069	17.495	0.016	0.016	0.000	0.000	0.000	0.000
121	A	160	PHE	0	0.058	0.030	16.312	0.012	0.012	0.000	0.000	0.000	0.000
122	A	161	ILE	0	-0.001	0.001	19.257	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	162	ILE	0	-0.004	0.001	17.588	0.010	0.010	0.000	0.000	0.000	0.000
124	A	163	ASN	0	-0.030	-0.033	20.772	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	164	GLY	0	0.100	0.082	23.423	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	165	THR	0	-0.067	-0.025	18.964	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	166	GLU	-1	-0.759	-0.836	19.420	0.010	0.010	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.857	0.929	14.557	-0.069	-0.069	0.000	0.000	0.000	0.000
129	A	168	VAL	0	0.053	0.019	13.097	0.015	0.015	0.000	0.000	0.000	0.000
130	A	169	VAL	0	-0.002	0.011	10.976	0.009	0.009	0.000	0.000	0.000	0.000
131	A	170	VAL	0	0.001	-0.013	7.851	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	171	SER	0	0.005	-0.004	8.950	0.119	0.119	0.000	0.000	0.000	0.000
133	A	172	GLN	0	0.026	0.014	5.887	0.407	0.407	0.000	0.000	0.000	0.000
134	A	173	LEU	0	0.073	0.051	7.634	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	174	VAL	0	-0.048	-0.024	8.313	0.351	0.351	0.000	0.000	0.000	0.000
136	A	175	ARG	1	0.968	0.986	9.460	-0.837	-0.837	0.000	0.000	0.000	0.000
137	A	176	SER	0	-0.016	0.005	13.024	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	177	PRO	0	0.059	0.037	16.537	0.013	0.013	0.000	0.000	0.000	0.000
139	A	178	GLY	0	-0.012	0.001	19.379	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	179	VAL	0	-0.017	-0.002	20.472	0.031	0.031	0.000	0.000	0.000	0.000
141	A	180	TYR	0	-0.079	-0.049	17.415	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	181	PHE	0	0.049	0.014	19.237	0.027	0.027	0.000	0.000	0.000	0.000
143	A	182	ASP	-1	-0.862	-0.893	16.365	0.215	0.215	0.000	0.000	0.000	0.000
144	A	183	GLU	-1	-0.819	-0.911	19.416	0.052	0.052	0.000	0.000	0.000	0.000
145	A	184	THR	0	-0.068	-0.034	17.104	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	185	ILE	0	0.060	0.049	20.101	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	186	ASP	-1	-0.751	-0.827	20.858	0.033	0.033	0.000	0.000	0.000	0.000
148	A	187	LYS	1	0.955	0.963	20.919	0.015	0.015	0.000	0.000	0.000	0.000
149	A	188	SER	0	-0.156	-0.109	22.931	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	189	THR	0	-0.028	-0.052	25.697	0.002	0.002	0.000	0.000	0.000	0.000
151	A	190	ASP	-1	-0.917	-0.938	26.016	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	191	LYS	1	0.803	0.899	26.376	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	192	THR	0	0.063	0.020	24.893	0.001	0.001	0.000	0.000	0.000	0.000
154	A	193	LEU	0	-0.103	-0.044	21.488	0.004	0.004	0.000	0.000	0.000	0.000
155	A	194	HIS	0	0.059	0.023	22.161	0.007	0.007	0.000	0.000	0.000	0.000
156	A	195	SER	0	-0.122	-0.088	18.202	0.023	0.023	0.000	0.000	0.000	0.000
157	A	196	VAL	0	0.072	0.031	20.041	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	197	LYS	1	0.814	0.900	13.549	-0.440	-0.440	0.000	0.000	0.000	0.000
159	A	198	VAL	0	0.060	0.021	18.601	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	199	ILE	0	-0.077	-0.036	14.932	0.046	0.046	0.000	0.000	0.000	0.000
161	A	200	PRO	0	0.004	0.021	17.850	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	201	SER	0	-0.066	-0.042	18.027	0.063	0.063	0.000	0.000	0.000	0.000
163	A	202	ARG	1	0.799	0.868	17.969	-0.189	-0.189	0.000	0.000	0.000	0.000
164	A	203	GLY	0	0.101	0.052	18.776	-0.039	-0.039	0.000	0.000	0.000	0.000
165	A	204	ALA	0	-0.014	0.004	18.466	0.058	0.058	0.000	0.000	0.000	0.000
166	A	205	TRP	0	0.014	-0.016	11.611	0.087	0.087	0.000	0.000	0.000	0.000
167	A	206	LEU	0	0.023	0.015	18.520	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	207	GLU	-1	-0.860	-0.912	15.663	0.506	0.506	0.000	0.000	0.000	0.000
169	A	208	PHE	0	0.053	0.027	20.438	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	209	ASP	-1	-0.759	-0.859	20.608	0.218	0.218	0.000	0.000	0.000	0.000
171	A	210	VAL	0	0.090	0.056	22.899	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	211	ASP	-1	-0.786	-0.871	23.810	0.096	0.096	0.000	0.000	0.000	0.000
173	A	212	LYS	1	0.874	0.922	22.858	-0.056	-0.056	0.000	0.000	0.000	0.000
174	A	213	ARG	1	0.771	0.861	24.479	-0.096	-0.096	0.000	0.000	0.000	0.000
175	A	214	ASP	-1	-0.780	-0.854	28.691	0.055	0.055	0.000	0.000	0.000	0.000
176	A	215	THR	0	-0.020	-0.002	27.852	0.004	0.004	0.000	0.000	0.000	0.000
177	A	216	VAL	0	0.078	0.034	27.215	0.009	0.009	0.000	0.000	0.000	0.000
178	A	217	GLY	0	-0.022	-0.010	25.276	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	218	VAL	0	-0.008	-0.014	23.846	0.010	0.010	0.000	0.000	0.000	0.000
180	A	219	ARG	1	0.761	0.866	17.910	-0.289	-0.289	0.000	0.000	0.000	0.000
181	A	220	ILE	0	0.050	0.024	21.082	0.023	0.023	0.000	0.000	0.000	0.000
182	A	221	ASP	-1	-0.831	-0.917	18.905	0.401	0.401	0.000	0.000	0.000	0.000
183	A	222	ARG	1	0.838	0.930	9.795	-1.087	-1.087	0.000	0.000	0.000	0.000
184	A	223	LYS	1	0.847	0.935	17.172	-0.360	-0.360	0.000	0.000	0.000	0.000
185	A	224	ARG	1	0.953	0.960	19.818	-0.185	-0.185	0.000	0.000	0.000	0.000
186	A	225	ARG	1	0.732	0.848	21.820	-0.147	-0.147	0.000	0.000	0.000	0.000
187	A	226	GLN	0	-0.007	-0.001	23.372	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	227	PRO	0	0.086	0.044	26.818	0.010	0.010	0.000	0.000	0.000	0.000
189	A	228	VAL	0	0.030	0.001	28.239	0.004	0.004	0.000	0.000	0.000	0.000
190	A	229	THR	0	0.008	-0.037	29.445	0.002	0.002	0.000	0.000	0.000	0.000
191	A	230	VAL	0	-0.009	0.015	30.692	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	231	LEU	0	0.003	-0.007	27.207	0.001	0.001	0.000	0.000	0.000	0.000
193	A	232	LEU	0	0.016	0.012	31.021	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	233	LYS	1	0.878	0.922	33.947	-0.090	-0.090	0.000	0.000	0.000	0.000
195	A	234	ALA	0	-0.059	-0.022	32.684	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	235	LEU	0	-0.067	-0.035	31.084	0.002	0.002	0.000	0.000	0.000	0.000
197	A	236	GLY	0	-0.004	0.010	35.321	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	237	TRP	0	-0.095	-0.047	36.781	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	238	THR	0	-0.005	-0.036	39.156	0.001	0.001	0.000	0.000	0.000	0.000
200	A	239	SER	0	0.035	-0.006	40.597	0.004	0.004	0.000	0.000	0.000	0.000
201	A	240	GLU	-1	-0.863	-0.916	41.664	0.060	0.060	0.000	0.000	0.000	0.000
202	A	241	GLN	0	0.053	0.032	41.330	0.001	0.001	0.000	0.000	0.000	0.000
203	A	242	ILE	0	-0.005	0.003	36.538	0.002	0.002	0.000	0.000	0.000	0.000
204	A	243	VAL	0	-0.030	-0.026	39.007	0.000	0.000	0.000	0.000	0.000	0.000
205	A	244	GLU	-1	-1.004	-0.988	41.249	0.062	0.062	0.000	0.000	0.000	0.000
206	A	245	ARG	1	0.899	0.951	35.564	-0.089	-0.089	0.000	0.000	0.000	0.000
207	A	246	PHE	0	-0.021	-0.044	32.920	0.002	0.002	0.000	0.000	0.000	0.000
208	A	247	GLY	0	0.036	0.033	37.501	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	248	PHE	0	-0.071	-0.040	34.442	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	249	SER	0	-0.012	-0.015	34.138	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	250	GLU	-1	-0.866	-0.951	36.631	0.050	0.050	0.000	0.000	0.000	0.000
212	A	251	ILE	0	0.028	0.017	29.948	0.001	0.001	0.000	0.000	0.000	0.000
213	A	252	MET	0	-0.012	0.022	32.237	0.009	0.009	0.000	0.000	0.000	0.000
214	A	253	ARG	1	0.920	0.969	34.479	-0.051	-0.051	0.000	0.000	0.000	0.000
215	A	254	SER	0	-0.008	0.016	34.525	0.000	0.000	0.000	0.000	0.000	0.000
216	A	255	THR	0	-0.032	-0.055	30.987	0.003	0.003	0.000	0.000	0.000	0.000
217	A	256	LEU	0	-0.017	-0.009	33.684	0.003	0.003	0.000	0.000	0.000	0.000
218	A	257	GLU	-1	-0.910	-0.951	36.567	0.053	0.053	0.000	0.000	0.000	0.000
219	A	258	LYS	1	0.775	0.891	34.489	-0.062	-0.062	0.000	0.000	0.000	0.000
220	A	259	ASP	-1	-0.788	-0.821	34.401	0.101	0.101	0.000	0.000	0.000	0.000
221	A	260	ASN	0	-0.042	-0.031	34.887	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	261	THR	0	-0.060	-0.039	34.304	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	262	VAL	0	0.029	0.016	37.398	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	263	GLY	0	0.024	0.009	40.693	0.000	0.000	0.000	0.000	0.000	0.000
225	A	264	THR	0	0.016	-0.010	37.678	0.002	0.002	0.000	0.000	0.000	0.000
226	A	265	ASP	-1	-0.885	-0.957	37.298	0.088	0.088	0.000	0.000	0.000	0.000
227	A	266	GLU	-1	-0.868	-0.933	37.629	0.079	0.079	0.000	0.000	0.000	0.000
228	A	267	ALA	0	-0.025	-0.007	34.221	0.005	0.005	0.000	0.000	0.000	0.000
229	A	268	LEU	0	-0.002	-0.003	32.921	0.011	0.011	0.000	0.000	0.000	0.000
230	A	269	LEU	0	-0.011	-0.006	32.704	0.008	0.008	0.000	0.000	0.000	0.000
231	A	270	ASP	-1	-0.828	-0.895	31.092	0.127	0.127	0.000	0.000	0.000	0.000
232	A	271	ILE	0	0.046	0.025	27.640	0.011	0.011	0.000	0.000	0.000	0.000
233	A	272	TYR	0	-0.017	-0.024	27.903	0.016	0.016	0.000	0.000	0.000	0.000
234	A	273	ARG	1	0.946	0.979	28.707	-0.094	-0.094	0.000	0.000	0.000	0.000
235	A	274	LYS	1	0.747	0.866	25.044	-0.128	-0.128	0.000	0.000	0.000	0.000
236	A	275	LEU	0	-0.060	-0.032	23.410	0.021	0.021	0.000	0.000	0.000	0.000
237	A	276	ARG	1	0.839	0.924	24.423	-0.161	-0.161	0.000	0.000	0.000	0.000
238	A	277	PRO	0	0.013	0.007	24.242	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	278	GLY	0	-0.018	-0.008	27.470	0.001	0.001	0.000	0.000	0.000	0.000
240	A	279	GLU	-1	-0.779	-0.834	28.620	0.145	0.145	0.000	0.000	0.000	0.000
241	A	280	PRO	0	-0.004	-0.004	31.987	0.001	0.001	0.000	0.000	0.000	0.000
242	A	281	PRO	0	-0.031	-0.015	33.094	0.002	0.002	0.000	0.000	0.000	0.000
243	A	282	THR	0	0.003	0.011	35.100	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	283	LYS	1	0.916	0.951	36.568	-0.079	-0.079	0.000	0.000	0.000	0.000
245	A	284	GLU	-1	-0.784	-0.897	37.347	0.091	0.091	0.000	0.000	0.000	0.000
246	A	285	SER	0	-0.014	-0.004	33.758	0.005	0.005	0.000	0.000	0.000	0.000
247	A	286	ALA	0	0.023	0.007	32.402	0.011	0.011	0.000	0.000	0.000	0.000
248	A	287	GLN	0	0.063	0.040	32.324	0.005	0.005	0.000	0.000	0.000	0.000
249	A	288	THR	0	0.016	-0.003	32.801	0.005	0.005	0.000	0.000	0.000	0.000
250	A	289	LEU	0	-0.062	-0.018	26.422	0.009	0.009	0.000	0.000	0.000	0.000
251	A	290	LEU	0	0.024	0.007	28.489	0.016	0.016	0.000	0.000	0.000	0.000
252	A	291	GLU	-1	-0.842	-0.916	29.454	0.129	0.129	0.000	0.000	0.000	0.000
253	A	292	ASN	0	-0.097	-0.074	28.425	0.007	0.007	0.000	0.000	0.000	0.000
254	A	293	LEU	0	-0.054	-0.008	23.394	0.016	0.016	0.000	0.000	0.000	0.000
255	A	294	PHE	0	-0.010	-0.021	22.342	0.020	0.020	0.000	0.000	0.000	0.000
256	A	295	PHE	0	0.014	0.012	26.748	0.000	0.000	0.000	0.000	0.000	0.000
257	A	296	LYS	1	0.889	0.942	29.259	-0.145	-0.145	0.000	0.000	0.000	0.000
258	A	297	GLU	-1	-0.780	-0.889	28.471	0.158	0.158	0.000	0.000	0.000	0.000
259	A	298	LYS	1	0.898	0.968	27.664	-0.130	-0.130	0.000	0.000	0.000	0.000
260	A	299	ARG	1	0.781	0.857	24.982	-0.185	-0.185	0.000	0.000	0.000	0.000
261	A	300	TYR	0	-0.029	0.005	22.064	0.024	0.024	0.000	0.000	0.000	0.000
262	A	301	ASP	-1	-0.793	-0.904	23.159	0.199	0.199	0.000	0.000	0.000	0.000
263	A	302	LEU	0	-0.032	-0.013	22.392	0.036	0.036	0.000	0.000	0.000	0.000
264	A	303	ALA	0	0.015	-0.005	22.911	0.009	0.009	0.000	0.000	0.000	0.000
265	A	304	ARG	1	0.979	0.980	24.762	-0.117	-0.117	0.000	0.000	0.000	0.000
266	A	305	VAL	0	0.010	0.000	21.969	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	306	GLY	0	0.056	0.026	23.336	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	307	ARG	1	0.766	0.853	23.973	-0.154	-0.154	0.000	0.000	0.000	0.000
269	A	308	TYR	0	0.040	0.009	27.587	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	309	LYS	1	0.797	0.890	19.512	-0.237	-0.237	0.000	0.000	0.000	0.000
271	A	310	VAL	0	0.012	0.008	24.564	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	311	ASN	0	0.035	0.033	26.669	0.000	0.000	0.000	0.000	0.000	0.000
273	A	312	LYS	1	0.955	0.979	27.203	-0.103	-0.103	0.000	0.000	0.000	0.000
274	A	313	LYS	1	0.811	0.912	24.016	-0.132	-0.132	0.000	0.000	0.000	0.000
275	A	314	LEU	0	0.002	-0.008	27.275	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	315	GLY	0	0.040	0.040	30.330	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	316	LEU	0	-0.052	-0.031	31.147	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	317	HIS	1	0.785	0.851	33.981	-0.094	-0.094	0.000	0.000	0.000	0.000
279	A	318	VAL	0	0.004	0.007	35.938	0.001	0.001	0.000	0.000	0.000	0.000
280	A	319	GLY	0	0.015	0.004	36.835	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	320	GLU	-1	-0.897	-0.925	37.783	0.081	0.081	0.000	0.000	0.000	0.000
282	A	321	PRO	0	-0.003	0.005	36.780	0.004	0.004	0.000	0.000	0.000	0.000
283	A	322	ILE	0	-0.046	-0.031	30.199	0.002	0.002	0.000	0.000	0.000	0.000
284	A	323	THR	0	0.013	-0.001	34.332	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	324	SER	0	-0.017	-0.020	32.133	0.003	0.003	0.000	0.000	0.000	0.000
286	A	325	SER	0	-0.014	-0.004	27.038	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	326	THR	0	-0.004	0.016	26.968	0.019	0.019	0.000	0.000	0.000	0.000
288	A	327	LEU	0	-0.025	-0.013	25.269	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	328	THR	0	0.019	-0.018	28.264	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	329	GLU	-1	-0.836	-0.932	30.671	0.114	0.114	0.000	0.000	0.000	0.000
291	A	330	GLU	-1	-0.812	-0.894	32.665	0.103	0.103	0.000	0.000	0.000	0.000
292	A	331	ASP	-1	-0.725	-0.809	28.279	0.150	0.150	0.000	0.000	0.000	0.000
293	A	332	VAL	0	-0.037	-0.008	27.530	0.006	0.006	0.000	0.000	0.000	0.000
294	A	333	VAL	0	0.010	0.001	29.222	0.001	0.001	0.000	0.000	0.000	0.000
295	A	334	ALA	0	0.031	0.025	30.989	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	335	THR	0	-0.038	-0.033	24.716	0.002	0.002	0.000	0.000	0.000	0.000
297	A	336	ILE	0	-0.041	-0.016	27.449	0.000	0.000	0.000	0.000	0.000	0.000
298	A	337	GLU	-1	-0.750	-0.850	28.969	0.079	0.079	0.000	0.000	0.000	0.000
299	A	338	TYR	0	0.021	-0.008	26.353	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	339	LEU	0	-0.050	-0.021	23.699	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	340	VAL	0	-0.023	-0.017	27.073	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	341	ARG	1	0.850	0.909	30.266	-0.079	-0.079	0.000	0.000	0.000	0.000
303	A	342	LEU	0	-0.018	-0.007	24.418	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	343	HIS	0	-0.082	-0.037	27.064	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	344	GLU	-1	-0.869	-0.925	29.222	0.059	0.059	0.000	0.000	0.000	0.000
306	A	345	GLY	0	-0.026	0.006	31.466	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	346	GLN	0	-0.055	-0.021	32.564	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	347	THR	0	0.048	0.014	32.084	0.004	0.004	0.000	0.000	0.000	0.000
309	A	348	THR	0	-0.069	-0.046	33.374	0.003	0.003	0.000	0.000	0.000	0.000
310	A	349	MET	0	0.020	0.015	31.285	0.003	0.003	0.000	0.000	0.000	0.000
311	A	350	THR	0	-0.002	-0.002	35.079	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	351	VAL	0	0.011	0.018	33.673	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	352	PRO	0	0.003	-0.015	36.937	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	353	GLY	0	0.001	0.009	39.606	0.003	0.003	0.000	0.000	0.000	0.000
315	A	354	GLY	0	-0.016	0.004	37.431	0.002	0.002	0.000	0.000	0.000	0.000
316	A	355	VAL	0	-0.085	-0.049	35.988	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	356	GLU	-1	-0.887	-0.916	36.249	0.054	0.054	0.000	0.000	0.000	0.000
318	A	357	VAL	0	-0.063	-0.021	31.561	0.000	0.000	0.000	0.000	0.000	0.000
319	A	358	PRO	0	0.011	0.011	30.095	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	359	VAL	0	-0.056	-0.018	29.131	0.009	0.009	0.000	0.000	0.000	0.000
321	A	360	GLU	-1	-0.915	-0.971	25.799	0.062	0.062	0.000	0.000	0.000	0.000
322	A	361	THR	0	0.020	-0.002	21.409	0.012	0.012	0.000	0.000	0.000	0.000
323	A	362	ASP	-1	-0.828	-0.916	19.653	0.148	0.148	0.000	0.000	0.000	0.000
324	A	363	ASP	-1	-0.877	-0.933	18.316	0.070	0.070	0.000	0.000	0.000	0.000
325	A	364	ILE	0	-0.088	-0.060	13.530	0.017	0.017	0.000	0.000	0.000	0.000
326	A	365	ASP	-1	-0.896	-0.937	13.677	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	366	HIS	0	-0.036	-0.030	13.088	0.022	0.022	0.000	0.000	0.000	0.000
328	A	367	PHE	0	-0.009	-0.091	14.147	0.049	0.049	0.000	0.000	0.000	0.000
329	A	368	GLY	0	0.064	0.125	16.213	-0.017	-0.017	0.000	0.000	0.000	0.000
330	A	369	ASN	0	-0.031	-0.034	16.051	0.015	0.015	0.000	0.000	0.000	0.000
331	A	370	ARG	1	0.815	0.905	6.474	-0.650	-0.650	0.000	0.000	0.000	0.000
332	A	371	ARG	1	0.907	0.953	13.442	-0.433	-0.433	0.000	0.000	0.000	0.000
333	A	372	LEU	0	-0.007	-0.004	11.669	0.087	0.087	0.000	0.000	0.000	0.000
334	A	373	ARG	1	0.886	0.957	11.465	-0.711	-0.711	0.000	0.000	0.000	0.000
335	A	374	THR	0	0.036	-0.003	11.953	0.029	0.029	0.000	0.000	0.000	0.000
336	A	375	VAL	0	0.051	0.013	13.269	0.064	0.064	0.000	0.000	0.000	0.000
337	A	376	GLY	0	0.047	0.034	14.243	0.024	0.024	0.000	0.000	0.000	0.000
338	A	377	GLU	-1	-0.704	-0.848	15.302	0.353	0.353	0.000	0.000	0.000	0.000
339	A	378	LEU	0	-0.113	-0.054	9.835	0.067	0.067	0.000	0.000	0.000	0.000
340	A	379	ILE	0	0.030	0.020	13.619	0.022	0.022	0.000	0.000	0.000	0.000
341	A	380	GLN	0	-0.030	-0.006	16.295	0.020	0.020	0.000	0.000	0.000	0.000
342	A	381	ASN	0	-0.052	-0.042	14.893	-0.024	-0.024	0.000	0.000	0.000	0.000
343	A	382	GLN	0	-0.034	-0.020	14.388	0.030	0.030	0.000	0.000	0.000	0.000
344	A	383	ILE	0	0.002	0.012	16.967	-0.028	-0.028	0.000	0.000	0.000	0.000
345	A	384	ARG	1	0.768	0.856	19.047	-0.303	-0.303	0.000	0.000	0.000	0.000
346	A	385	VAL	0	-0.006	0.008	16.911	-0.024	-0.024	0.000	0.000	0.000	0.000
347	A	386	GLY	0	0.008	0.003	20.196	-0.022	-0.022	0.000	0.000	0.000	0.000
348	A	387	MET	0	0.015	-0.010	22.326	-0.024	-0.024	0.000	0.000	0.000	0.000
349	A	388	SER	0	-0.002	0.003	22.821	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	389	ARG	1	0.903	0.944	18.749	-0.295	-0.295	0.000	0.000	0.000	0.000
351	A	390	MET	0	-0.043	-0.006	25.837	-0.017	-0.017	0.000	0.000	0.000	0.000
352	A	391	GLU	-1	-0.754	-0.849	28.014	0.156	0.156	0.000	0.000	0.000	0.000
353	A	392	ARG	1	0.767	0.839	27.101	-0.170	-0.170	0.000	0.000	0.000	0.000
354	A	393	VAL	0	-0.003	0.009	29.904	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	394	VAL	0	0.021	0.024	32.332	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	395	ARG	1	0.862	0.908	31.904	-0.137	-0.137	0.000	0.000	0.000	0.000
357	A	396	GLU	-1	-0.949	-0.968	33.886	0.100	0.100	0.000	0.000	0.000	0.000
358	A	397	ARG	1	0.850	0.914	35.103	-0.097	-0.097	0.000	0.000	0.000	0.000
359	A	398	MET	0	-0.022	-0.007	37.783	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	399	THR	0	-0.098	-0.037	39.353	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	400	THR	0	-0.032	-0.017	40.089	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	401	GLN	0	-0.025	0.003	39.896	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	402	ASP	-1	-0.860	-0.926	44.149	0.053	0.053	0.000	0.000	0.000	0.000
364	A	403	VAL	0	0.027	-0.004	45.974	0.000	0.000	0.000	0.000	0.000	0.000
365	A	404	GLU	-1	-0.918	-0.967	47.280	0.052	0.052	0.000	0.000	0.000	0.000
366	A	405	ALA	0	-0.081	-0.041	47.493	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	406	ILE	0	-0.066	-0.007	41.823	0.001	0.001	0.000	0.000	0.000	0.000
368	A	407	THR	0	-0.007	-0.007	42.723	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	408	PRO	0	0.057	0.016	38.030	0.003	0.003	0.000	0.000	0.000	0.000
370	A	409	GLN	0	-0.001	-0.009	37.432	0.007	0.007	0.000	0.000	0.000	0.000
371	A	410	THR	0	-0.021	0.006	38.183	0.001	0.001	0.000	0.000	0.000	0.000
372	A	411	LEU	0	0.005	0.019	36.759	0.003	0.003	0.000	0.000	0.000	0.000
373	A	412	ILE	0	-0.004	-0.003	31.936	0.008	0.008	0.000	0.000	0.000	0.000
374	A	413	ASN	0	-0.002	0.001	30.203	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	414	ILE	0	0.055	0.016	28.905	0.010	0.010	0.000	0.000	0.000	0.000
376	A	415	ARG	1	0.950	0.967	27.374	-0.098	-0.098	0.000	0.000	0.000	0.000
377	A	416	PRO	0	-0.027	-0.016	24.513	0.006	0.006	0.000	0.000	0.000	0.000
378	A	417	VAL	0	0.035	0.021	22.838	0.022	0.022	0.000	0.000	0.000	0.000
379	A	418	VAL	0	0.042	0.021	22.430	0.012	0.012	0.000	0.000	0.000	0.000
380	A	419	ALA	0	-0.067	-0.025	21.894	0.000	0.000	0.000	0.000	0.000	0.000
381	A	420	ALA	0	0.028	0.022	18.533	0.009	0.009	0.000	0.000	0.000	0.000
382	A	421	ILE	0	0.028	0.012	17.400	0.033	0.033	0.000	0.000	0.000	0.000
383	A	422	LYS	1	0.958	0.971	17.924	-0.101	-0.101	0.000	0.000	0.000	0.000
384	A	423	GLU	-1	-0.952	-0.964	14.584	0.342	0.342	0.000	0.000	0.000	0.000
385	A	424	PHE	0	-0.044	-0.011	11.592	0.028	0.028	0.000	0.000	0.000	0.000
386	A	425	PHE	0	-0.046	-0.024	12.904	-0.023	-0.023	0.000	0.000	0.000	0.000

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