FMO DATABASE

FMODB ID: 724KK

Calculation Name: 2IIK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IIK

Chain ID: A

ChEMBL ID:

UniProt ID: P09110

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6157141.649213
FMO2-HF: Nuclear repulsion	6011895.804895
FMO2-HF: Total energy	-145245.844318
FMO2-MP2: Total energy	-145662.019877

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:33:ALA)

Summations of interaction energy for fragment #1(A:33:ALA)

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.
-6.133	-1.565	2.724	-3.287	-4.005	-0.015

Interaction energy analysis for fragmet #1(A:33:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.027

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	35	ALA	0	0.086	0.029	3.885	-0.136	1.050	-0.014	-0.604	-0.568	0.002
4	A	36	ALA	0	-0.024	-0.048	6.842	0.405	0.405	0.000	0.000	0.000	0.000
5	A	37	ASP	-1	-0.885	-0.935	2.514	3.847	5.080	1.753	-1.523	-1.463	-0.016
6	A	38	VAL	0	0.016	0.013	6.102	-0.367	-0.367	0.000	0.000	0.000	0.000
7	A	39	VAL	0	-0.031	-0.021	6.293	0.298	0.298	0.000	0.000	0.000	0.000
8	A	40	VAL	0	-0.018	-0.020	8.902	-0.101	-0.101	0.000	0.000	0.000	0.000
9	A	41	VAL	0	0.013	-0.001	11.828	0.000	0.000	0.000	0.000	0.000	0.000
10	A	42	HIS	0	-0.036	-0.032	13.760	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	43	GLY	0	-0.004	-0.001	17.014	0.021	0.021	0.000	0.000	0.000	0.000
12	A	44	ARG	1	0.781	0.881	19.791	-0.078	-0.078	0.000	0.000	0.000	0.000
13	A	45	ARG	1	0.745	0.820	23.529	-0.111	-0.111	0.000	0.000	0.000	0.000
14	A	46	THR	0	0.046	0.028	26.328	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	47	ALA	0	0.017	0.012	29.509	0.009	0.009	0.000	0.000	0.000	0.000
16	A	48	ILE	0	-0.039	-0.001	29.098	0.000	0.000	0.000	0.000	0.000	0.000
17	A	49	CYS	0	0.003	0.008	33.098	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	50	ARG	1	0.840	0.923	36.856	-0.070	-0.070	0.000	0.000	0.000	0.000
19	A	51	ALA	0	0.046	0.013	39.231	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	52	GLY	0	-0.044	-0.034	40.585	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	53	ARG	1	0.864	0.907	43.543	-0.062	-0.062	0.000	0.000	0.000	0.000
22	A	54	GLY	0	0.014	0.022	41.074	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	55	GLY	0	0.002	-0.018	40.519	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	56	PHE	0	-0.012	-0.025	33.883	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	57	LYS	1	0.899	0.969	39.489	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	58	ASP	-1	-0.806	-0.902	42.350	0.042	0.042	0.000	0.000	0.000	0.000
27	A	59	THR	0	-0.038	0.015	37.595	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	60	THR	0	-0.025	-0.061	38.751	0.004	0.004	0.000	0.000	0.000	0.000
29	A	61	PRO	0	0.002	-0.022	34.603	0.001	0.001	0.000	0.000	0.000	0.000
30	A	62	ASP	-1	-0.771	-0.847	33.692	0.055	0.055	0.000	0.000	0.000	0.000
31	A	63	GLU	-1	-0.866	-0.937	33.935	0.039	0.039	0.000	0.000	0.000	0.000
32	A	64	LEU	0	-0.079	-0.034	32.459	0.001	0.001	0.000	0.000	0.000	0.000
33	A	65	LEU	0	0.000	-0.021	27.434	0.005	0.005	0.000	0.000	0.000	0.000
34	A	66	SER	0	0.053	0.040	29.206	0.001	0.001	0.000	0.000	0.000	0.000
35	A	67	ALA	0	0.027	0.022	30.193	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	68	VAL	0	-0.078	-0.033	25.988	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	69	MET	0	-0.012	-0.001	25.365	0.005	0.005	0.000	0.000	0.000	0.000
38	A	70	THR	0	0.020	0.013	25.769	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	71	ALA	0	-0.046	-0.021	26.496	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	72	VAL	0	-0.027	-0.015	20.473	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	73	LEU	0	0.023	0.011	22.081	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	74	LYS	1	0.949	0.975	23.430	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	75	ASP	-1	-0.864	-0.918	22.122	0.032	0.032	0.000	0.000	0.000	0.000
44	A	76	VAL	0	-0.042	-0.019	17.759	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	77	ASN	0	-0.040	-0.008	20.249	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	78	LEU	0	-0.011	0.008	18.591	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	79	ARG	1	0.933	0.965	21.925	0.073	0.073	0.000	0.000	0.000	0.000
48	A	80	PRO	0	0.062	0.024	23.835	0.000	0.000	0.000	0.000	0.000	0.000
49	A	81	GLU	-1	-0.855	-0.947	24.966	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	82	GLN	0	-0.055	-0.027	20.709	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	83	LEU	0	-0.081	-0.031	20.385	0.003	0.003	0.000	0.000	0.000	0.000
52	A	84	GLY	0	0.044	0.009	20.499	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	85	ASP	-1	-0.867	-0.951	21.626	0.098	0.098	0.000	0.000	0.000	0.000
54	A	86	ILE	0	-0.021	0.002	22.071	0.007	0.007	0.000	0.000	0.000	0.000
55	A	87	CYS	0	-0.021	0.010	22.227	0.005	0.005	0.000	0.000	0.000	0.000
56	A	88	VAL	0	0.014	0.002	23.784	0.012	0.012	0.000	0.000	0.000	0.000
57	A	89	GLY	0	-0.010	-0.017	25.814	0.000	0.000	0.000	0.000	0.000	0.000
58	A	90	ASN	0	-0.069	-0.073	26.973	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	91	VAL	0	-0.066	-0.031	30.666	0.002	0.002	0.000	0.000	0.000	0.000
60	A	92	LEU	0	-0.023	-0.022	33.237	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	93	GLN	0	-0.006	0.025	35.638	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	94	PRO	0	0.063	0.020	37.114	0.004	0.004	0.000	0.000	0.000	0.000
63	A	95	GLY	0	-0.001	-0.004	36.783	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	96	ALA	0	-0.021	-0.004	31.900	0.003	0.003	0.000	0.000	0.000	0.000
65	A	97	GLY	0	0.040	0.015	32.378	0.004	0.004	0.000	0.000	0.000	0.000
66	A	98	ALA	0	0.008	0.009	32.534	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	99	ILE	0	0.017	0.003	33.575	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	100	MET	0	0.001	0.014	32.560	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	101	ALA	0	0.044	0.007	30.216	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	102	ARG	1	0.836	0.919	30.623	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	103	ILE	0	0.022	0.000	33.033	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	104	ALA	0	0.037	0.015	31.719	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	105	GLN	0	-0.037	-0.027	29.622	0.004	0.004	0.000	0.000	0.000	0.000
74	A	106	PHE	0	-0.028	-0.021	31.217	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	107	LEU	0	-0.017	0.010	34.373	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	108	SER	0	-0.063	-0.046	30.085	0.001	0.001	0.000	0.000	0.000	0.000
77	A	109	ASP	-1	-0.945	-0.952	31.413	0.008	0.008	0.000	0.000	0.000	0.000
78	A	110	ILE	0	-0.053	-0.028	26.508	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	111	PRO	0	0.019	-0.002	28.787	0.003	0.003	0.000	0.000	0.000	0.000
80	A	112	GLU	-1	-0.922	-0.962	30.400	0.010	0.010	0.000	0.000	0.000	0.000
81	A	113	THR	0	-0.016	-0.021	29.334	0.005	0.005	0.000	0.000	0.000	0.000
82	A	114	VAL	0	-0.005	0.026	24.987	0.000	0.000	0.000	0.000	0.000	0.000
83	A	115	PRO	0	-0.002	0.024	25.518	0.004	0.004	0.000	0.000	0.000	0.000
84	A	116	LEU	0	0.030	0.010	26.407	0.006	0.006	0.000	0.000	0.000	0.000
85	A	117	SER	0	-0.032	-0.011	25.909	0.000	0.000	0.000	0.000	0.000	0.000
86	A	118	THR	0	-0.009	-0.003	27.466	0.004	0.004	0.000	0.000	0.000	0.000
87	A	119	VAL	0	0.004	0.004	24.572	0.005	0.005	0.000	0.000	0.000	0.000
88	A	120	ASN	0	0.080	0.036	27.845	0.009	0.009	0.000	0.000	0.000	0.000
89	A	121	ARG	1	0.882	0.939	23.885	-0.227	-0.227	0.000	0.000	0.000	0.000
90	A	122	GLN	0	0.067	0.024	28.393	0.010	0.010	0.000	0.000	0.000	0.000
91	A	123	CYS	0	-0.054	0.002	29.229	0.000	0.000	0.000	0.000	0.000	0.000
92	A	124	SER	0	0.023	0.002	24.238	0.010	0.010	0.000	0.000	0.000	0.000
93	A	125	SER	0	-0.019	-0.012	24.201	0.017	0.017	0.000	0.000	0.000	0.000
94	A	126	GLY	0	0.061	0.039	24.101	0.004	0.004	0.000	0.000	0.000	0.000
95	A	127	LEU	0	0.009	0.001	17.749	0.008	0.008	0.000	0.000	0.000	0.000
96	A	128	GLN	0	0.034	0.034	19.821	0.038	0.038	0.000	0.000	0.000	0.000
97	A	129	ALA	0	0.054	0.025	20.973	0.011	0.011	0.000	0.000	0.000	0.000
98	A	130	VAL	0	0.004	-0.002	15.669	0.002	0.002	0.000	0.000	0.000	0.000
99	A	131	ALA	0	-0.028	-0.012	16.553	0.024	0.024	0.000	0.000	0.000	0.000
100	A	132	SER	0	-0.007	-0.015	17.554	0.005	0.005	0.000	0.000	0.000	0.000
101	A	133	ILE	0	0.026	0.039	16.061	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	134	ALA	0	-0.037	-0.028	13.345	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	135	GLY	0	-0.010	-0.016	14.657	0.005	0.005	0.000	0.000	0.000	0.000
104	A	136	GLY	0	0.059	0.033	17.096	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	137	ILE	0	-0.021	-0.010	12.432	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	138	ARG	1	0.840	0.911	8.155	-0.834	-0.834	0.000	0.000	0.000	0.000
107	A	139	ASN	0	-0.030	-0.003	14.697	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	140	GLY	0	-0.019	0.001	16.973	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	141	SER	0	-0.067	-0.026	18.262	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	142	TYR	0	-0.025	-0.005	17.710	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	143	ASP	-1	-0.849	-0.922	14.892	-0.096	-0.096	0.000	0.000	0.000	0.000
112	A	144	ILE	0	-0.045	-0.038	14.323	0.002	0.002	0.000	0.000	0.000	0.000
113	A	145	GLY	0	0.045	0.034	16.513	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	146	MET	0	-0.016	0.005	17.850	0.021	0.021	0.000	0.000	0.000	0.000
115	A	147	ALA	0	0.002	0.021	18.982	0.002	0.002	0.000	0.000	0.000	0.000
116	A	148	CYS	0	-0.023	-0.020	20.740	0.000	0.000	0.000	0.000	0.000	0.000
117	A	149	GLY	0	0.013	0.019	23.866	0.010	0.010	0.000	0.000	0.000	0.000
118	A	150	VAL	0	-0.027	-0.015	26.319	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	151	GLU	-1	-0.767	-0.894	29.955	0.109	0.109	0.000	0.000	0.000	0.000
120	A	152	SER	0	0.073	0.049	33.205	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	153	MET	0	-0.044	-0.016	35.911	0.001	0.001	0.000	0.000	0.000	0.000
122	A	154	SER	0	-0.074	-0.067	38.491	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	155	LEU	0	0.007	0.021	40.364	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	156	ALA	0	-0.071	-0.013	39.871	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	157	ASP	-1	-0.836	-0.911	41.372	0.053	0.053	0.000	0.000	0.000	0.000
126	A	158	ARG	1	0.852	0.931	41.009	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	159	GLY	0	-0.030	-0.027	43.170	0.003	0.003	0.000	0.000	0.000	0.000
128	A	160	ASN	0	-0.008	0.005	41.757	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	161	PRO	0	0.014	0.009	44.339	0.003	0.003	0.000	0.000	0.000	0.000
130	A	163	GLY	0	0.029	0.014	42.879	0.001	0.001	0.000	0.000	0.000	0.000
131	A	164	ASN	0	-0.046	-0.030	43.747	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	165	ILE	0	0.028	0.010	43.446	0.003	0.003	0.000	0.000	0.000	0.000
133	A	166	THR	0	-0.010	-0.008	45.800	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	167	SER	0	0.057	0.023	47.957	0.001	0.001	0.000	0.000	0.000	0.000
135	A	168	ARG	1	0.935	0.975	49.797	-0.057	-0.057	0.000	0.000	0.000	0.000
136	A	169	LEU	0	0.029	0.016	44.489	0.002	0.002	0.000	0.000	0.000	0.000
137	A	170	MET	0	0.002	-0.014	47.614	0.004	0.004	0.000	0.000	0.000	0.000
138	A	171	GLU	-1	-0.885	-0.927	49.958	0.057	0.057	0.000	0.000	0.000	0.000
139	A	172	LYS	1	0.899	0.942	44.295	-0.072	-0.072	0.000	0.000	0.000	0.000
140	A	173	GLU	-1	-0.890	-0.934	45.076	0.080	0.080	0.000	0.000	0.000	0.000
141	A	174	LYS	1	0.881	0.915	39.820	-0.099	-0.099	0.000	0.000	0.000	0.000
142	A	175	ALA	0	0.035	0.019	40.932	0.004	0.004	0.000	0.000	0.000	0.000
143	A	176	ARG	1	0.926	0.953	42.705	-0.077	-0.077	0.000	0.000	0.000	0.000
144	A	177	ASP	-1	-0.781	-0.886	41.207	0.090	0.090	0.000	0.000	0.000	0.000
145	A	178	CYS	0	-0.102	-0.052	38.941	0.006	0.006	0.000	0.000	0.000	0.000
146	A	179	LEU	0	-0.008	-0.002	40.280	0.001	0.001	0.000	0.000	0.000	0.000
147	A	180	ILE	0	-0.033	0.008	41.594	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	181	PRO	0	0.020	0.014	40.943	0.005	0.005	0.000	0.000	0.000	0.000
149	A	182	MET	0	0.044	0.009	35.206	0.005	0.005	0.000	0.000	0.000	0.000
150	A	183	GLY	0	0.044	0.027	39.017	0.004	0.004	0.000	0.000	0.000	0.000
151	A	184	ILE	0	-0.003	-0.002	41.202	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	185	THR	0	-0.055	-0.036	37.975	0.003	0.003	0.000	0.000	0.000	0.000
153	A	186	SER	0	-0.057	-0.051	38.480	0.005	0.005	0.000	0.000	0.000	0.000
154	A	187	GLU	-1	-0.747	-0.887	39.453	0.082	0.082	0.000	0.000	0.000	0.000
155	A	188	ASN	0	0.003	0.011	41.089	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	189	VAL	0	-0.060	-0.031	36.303	0.001	0.001	0.000	0.000	0.000	0.000
157	A	190	ALA	0	0.011	-0.004	39.336	0.002	0.002	0.000	0.000	0.000	0.000
158	A	191	GLU	-1	-0.839	-0.894	41.385	0.076	0.076	0.000	0.000	0.000	0.000
159	A	192	ARG	1	0.888	0.949	40.385	-0.103	-0.103	0.000	0.000	0.000	0.000
160	A	193	PHE	0	-0.074	-0.048	37.366	0.002	0.002	0.000	0.000	0.000	0.000
161	A	194	GLY	0	0.026	0.040	39.913	0.002	0.002	0.000	0.000	0.000	0.000
162	A	195	ILE	0	-0.106	-0.047	37.517	0.002	0.002	0.000	0.000	0.000	0.000
163	A	196	SER	0	0.045	0.026	40.933	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	197	ARG	1	0.946	0.959	42.463	-0.066	-0.066	0.000	0.000	0.000	0.000
165	A	198	GLU	-1	-0.843	-0.924	43.234	0.075	0.075	0.000	0.000	0.000	0.000
166	A	199	LYS	1	0.911	0.985	38.211	-0.101	-0.101	0.000	0.000	0.000	0.000
167	A	200	GLN	0	0.024	0.013	38.856	0.003	0.003	0.000	0.000	0.000	0.000
168	A	201	ASP	-1	-0.796	-0.915	39.085	0.082	0.082	0.000	0.000	0.000	0.000
169	A	202	THR	0	-0.044	-0.041	38.342	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	203	PHE	0	-0.020	-0.013	31.001	0.001	0.001	0.000	0.000	0.000	0.000
171	A	204	ALA	0	0.025	0.013	35.527	0.004	0.004	0.000	0.000	0.000	0.000
172	A	205	LEU	0	-0.019	-0.007	37.145	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	206	ALA	0	0.026	0.017	34.327	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	207	SER	0	-0.069	-0.076	32.463	0.001	0.001	0.000	0.000	0.000	0.000
175	A	208	GLN	0	0.074	0.019	33.447	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	209	GLN	0	-0.014	-0.009	35.790	0.000	0.000	0.000	0.000	0.000	0.000
177	A	210	LYS	1	0.789	0.881	29.090	-0.151	-0.151	0.000	0.000	0.000	0.000
178	A	211	ALA	0	0.076	0.052	31.370	0.000	0.000	0.000	0.000	0.000	0.000
179	A	212	ALA	0	0.010	0.002	32.408	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	213	ARG	1	0.936	0.966	32.151	-0.095	-0.095	0.000	0.000	0.000	0.000
181	A	214	ALA	0	0.001	0.006	28.579	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	215	GLN	0	0.023	0.004	30.125	0.000	0.000	0.000	0.000	0.000	0.000
183	A	216	SER	0	-0.036	-0.023	32.249	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	217	LYS	1	0.905	0.954	28.933	-0.095	-0.095	0.000	0.000	0.000	0.000
185	A	218	GLY	0	0.065	0.049	29.804	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	219	CYS	0	-0.096	-0.042	25.764	0.000	0.000	0.000	0.000	0.000	0.000
187	A	220	PHE	0	0.024	0.007	25.400	0.009	0.009	0.000	0.000	0.000	0.000
188	A	221	GLN	0	0.000	-0.009	27.534	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	222	ALA	0	-0.006	0.014	23.150	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	223	GLU	-1	-0.793	-0.898	23.192	0.147	0.147	0.000	0.000	0.000	0.000
191	A	224	ILE	0	-0.033	-0.006	24.543	0.001	0.001	0.000	0.000	0.000	0.000
192	A	225	VAL	0	-0.014	-0.005	27.102	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	226	PRO	0	-0.055	-0.030	29.574	0.003	0.003	0.000	0.000	0.000	0.000
194	A	227	VAL	0	0.012	0.023	32.867	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	228	THR	0	-0.026	-0.023	35.160	0.000	0.000	0.000	0.000	0.000	0.000
196	A	229	THR	0	0.015	-0.018	38.676	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	230	THR	0	-0.037	-0.020	40.786	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	231	VAL	0	0.008	0.007	43.760	0.003	0.003	0.000	0.000	0.000	0.000
199	A	232	HIS	0	-0.043	-0.035	46.040	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	233	ASP	-1	-0.855	-0.936	49.561	0.027	0.027	0.000	0.000	0.000	0.000
201	A	234	ASP	-1	-0.920	-0.963	52.630	0.026	0.026	0.000	0.000	0.000	0.000
202	A	235	LYS	1	0.887	0.952	55.854	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	236	GLY	0	0.044	0.032	54.393	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	237	THR	0	-0.112	-0.052	52.723	0.000	0.000	0.000	0.000	0.000	0.000
205	A	238	LYS	1	0.933	0.969	47.689	-0.027	-0.027	0.000	0.000	0.000	0.000
206	A	239	ARG	1	0.935	0.955	48.578	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	240	SER	0	0.041	0.008	44.787	0.003	0.003	0.000	0.000	0.000	0.000
208	A	241	ILE	0	-0.049	-0.005	41.844	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	242	THR	0	0.033	0.019	37.500	0.000	0.000	0.000	0.000	0.000	0.000
210	A	243	VAL	0	-0.022	0.007	35.805	0.000	0.000	0.000	0.000	0.000	0.000
211	A	244	THR	0	0.021	-0.010	34.201	0.003	0.003	0.000	0.000	0.000	0.000
212	A	245	GLN	0	-0.016	-0.012	33.541	0.005	0.005	0.000	0.000	0.000	0.000
213	A	246	ASP	-1	-0.716	-0.826	30.946	0.101	0.101	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.777	-0.897	34.296	0.060	0.060	0.000	0.000	0.000	0.000
215	A	248	GLY	0	-0.064	-0.043	36.409	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	249	ILE	0	0.018	0.023	32.413	0.001	0.001	0.000	0.000	0.000	0.000
217	A	250	ARG	1	0.908	0.962	36.782	-0.073	-0.073	0.000	0.000	0.000	0.000
218	A	251	PRO	0	0.064	0.019	39.153	0.001	0.001	0.000	0.000	0.000	0.000
219	A	252	SER	0	-0.028	-0.004	40.644	0.000	0.000	0.000	0.000	0.000	0.000
220	A	253	THR	0	-0.053	-0.029	41.021	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	254	THR	0	0.052	0.030	43.112	0.001	0.001	0.000	0.000	0.000	0.000
222	A	255	MET	0	0.050	0.011	43.957	0.002	0.002	0.000	0.000	0.000	0.000
223	A	256	GLU	-1	-0.803	-0.877	45.466	0.050	0.050	0.000	0.000	0.000	0.000
224	A	257	GLY	0	-0.005	-0.008	48.038	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	258	LEU	0	-0.052	-0.033	41.429	0.000	0.000	0.000	0.000	0.000	0.000
226	A	259	ALA	0	0.036	0.025	45.846	0.001	0.001	0.000	0.000	0.000	0.000
227	A	260	LYS	1	0.835	0.903	48.264	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	261	LEU	0	-0.084	-0.021	45.260	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	262	LYS	1	0.983	0.995	49.146	-0.054	-0.054	0.000	0.000	0.000	0.000
230	A	263	PRO	0	0.033	0.014	47.503	0.002	0.002	0.000	0.000	0.000	0.000
231	A	264	ALA	0	-0.065	-0.039	44.528	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	265	PHE	0	-0.017	-0.008	41.731	0.000	0.000	0.000	0.000	0.000	0.000
233	A	266	LYS	1	0.901	0.933	46.996	-0.075	-0.075	0.000	0.000	0.000	0.000
234	A	267	LYS	1	0.861	0.922	49.332	-0.052	-0.052	0.000	0.000	0.000	0.000
235	A	268	ASP	-1	-0.844	-0.911	51.931	0.055	0.055	0.000	0.000	0.000	0.000
236	A	269	GLY	0	-0.003	0.013	47.690	0.001	0.001	0.000	0.000	0.000	0.000
237	A	270	SER	0	-0.020	-0.024	43.642	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	271	THR	0	-0.023	0.029	41.046	0.005	0.005	0.000	0.000	0.000	0.000
239	A	272	THR	0	-0.002	-0.009	42.626	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	273	ALA	0	0.029	0.010	42.038	0.004	0.004	0.000	0.000	0.000	0.000
241	A	274	GLY	0	0.001	0.003	41.155	0.002	0.002	0.000	0.000	0.000	0.000
242	A	275	ASN	0	-0.017	-0.001	39.207	0.004	0.004	0.000	0.000	0.000	0.000
243	A	276	SER	0	0.011	-0.019	37.611	0.008	0.008	0.000	0.000	0.000	0.000
244	A	277	SER	0	-0.011	-0.019	33.641	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	278	GLN	0	-0.031	-0.005	35.911	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	279	VAL	0	0.009	0.005	36.230	0.005	0.005	0.000	0.000	0.000	0.000
247	A	280	SER	0	-0.042	-0.046	34.360	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	281	ASP	-1	-0.695	-0.807	35.216	0.076	0.076	0.000	0.000	0.000	0.000
249	A	282	GLY	0	0.014	-0.007	31.560	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	283	ALA	0	0.010	-0.003	28.853	0.003	0.003	0.000	0.000	0.000	0.000
251	A	284	ALA	0	0.030	-0.002	23.762	0.000	0.000	0.000	0.000	0.000	0.000
252	A	285	ALA	0	0.005	0.016	22.969	0.003	0.003	0.000	0.000	0.000	0.000
253	A	286	ILE	0	-0.010	-0.015	16.530	0.003	0.003	0.000	0.000	0.000	0.000
254	A	287	LEU	0	0.030	0.029	16.944	0.000	0.000	0.000	0.000	0.000	0.000
255	A	288	LEU	0	-0.030	-0.020	12.784	0.045	0.045	0.000	0.000	0.000	0.000
256	A	289	ALA	0	0.056	0.023	12.027	-0.049	-0.049	0.000	0.000	0.000	0.000
257	A	290	ARG	1	0.977	1.021	9.919	0.338	0.338	0.000	0.000	0.000	0.000
258	A	291	ARG	1	0.914	0.959	2.782	-0.536	0.546	0.863	-0.683	-1.262	-0.004
259	A	292	SER	0	-0.011	-0.015	7.887	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	293	LYS	1	0.936	0.985	9.747	0.217	0.217	0.000	0.000	0.000	0.000
261	A	294	ALA	0	-0.005	-0.010	9.785	0.031	0.031	0.000	0.000	0.000	0.000
262	A	295	GLU	-1	-0.949	-0.975	6.155	-1.510	-1.510	0.000	0.000	0.000	0.000
263	A	296	GLU	-1	-0.924	-0.951	10.867	-0.226	-0.226	0.000	0.000	0.000	0.000
264	A	297	LEU	0	-0.043	-0.035	14.065	0.035	0.035	0.000	0.000	0.000	0.000
265	A	298	GLY	0	-0.005	0.018	13.915	0.031	0.031	0.000	0.000	0.000	0.000
266	A	299	LEU	0	-0.040	-0.022	13.527	0.048	0.048	0.000	0.000	0.000	0.000
267	A	300	PRO	0	-0.026	-0.007	12.075	-0.038	-0.038	0.000	0.000	0.000	0.000
268	A	301	ILE	0	0.030	0.002	6.607	0.032	0.032	0.000	0.000	0.000	0.000
269	A	302	LEU	0	-0.054	-0.018	10.381	0.003	0.003	0.000	0.000	0.000	0.000
270	A	303	GLY	0	0.032	-0.006	9.958	0.024	0.024	0.000	0.000	0.000	0.000
271	A	304	VAL	0	-0.031	0.003	4.699	-0.098	-0.046	-0.001	-0.004	-0.047	0.000
272	A	305	LEU	0	-0.018	0.001	7.834	0.056	0.056	0.000	0.000	0.000	0.000
273	A	306	ARG	1	0.798	0.895	2.696	-8.916	-7.901	0.123	-0.473	-0.665	0.003
274	A	307	SER	0	-0.037	-0.038	9.547	-0.057	-0.057	0.000	0.000	0.000	0.000
275	A	308	TYR	0	0.014	-0.037	13.169	-0.071	-0.071	0.000	0.000	0.000	0.000
276	A	309	ALA	0	-0.025	0.003	16.512	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	310	VAL	0	0.003	-0.009	19.830	-0.022	-0.022	0.000	0.000	0.000	0.000
278	A	311	VAL	0	0.003	0.004	23.283	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	312	GLY	0	0.012	0.006	26.395	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	313	VAL	0	-0.039	-0.021	30.145	0.001	0.001	0.000	0.000	0.000	0.000
281	A	314	PRO	0	0.029	0.002	32.765	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	315	PRO	0	0.032	0.000	36.160	0.002	0.002	0.000	0.000	0.000	0.000
283	A	316	ASP	-1	-0.845	-0.932	37.140	0.098	0.098	0.000	0.000	0.000	0.000
284	A	317	ILE	0	-0.031	-0.013	36.388	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	318	MET	0	0.012	0.009	33.728	0.012	0.012	0.000	0.000	0.000	0.000
286	A	319	GLY	0	0.036	-0.005	32.336	0.011	0.011	0.000	0.000	0.000	0.000
287	A	320	ILE	0	0.024	0.001	31.708	0.009	0.009	0.000	0.000	0.000	0.000
288	A	321	GLY	0	0.010	0.008	28.917	0.010	0.010	0.000	0.000	0.000	0.000
289	A	322	PRO	0	0.045	0.011	25.417	0.014	0.014	0.000	0.000	0.000	0.000
290	A	323	ALA	0	0.001	0.000	25.418	0.020	0.020	0.000	0.000	0.000	0.000
291	A	324	TYR	0	-0.028	-0.021	26.657	0.000	0.000	0.000	0.000	0.000	0.000
292	A	325	ALA	0	-0.019	-0.002	22.909	0.014	0.014	0.000	0.000	0.000	0.000
293	A	326	ILE	0	0.015	0.000	20.529	0.040	0.040	0.000	0.000	0.000	0.000
294	A	327	PRO	0	0.015	0.006	20.078	0.048	0.048	0.000	0.000	0.000	0.000
295	A	328	VAL	0	0.025	0.022	20.139	0.031	0.031	0.000	0.000	0.000	0.000
296	A	329	ALA	0	0.014	0.000	17.053	0.046	0.046	0.000	0.000	0.000	0.000
297	A	330	LEU	0	0.000	0.021	15.654	0.107	0.107	0.000	0.000	0.000	0.000
298	A	331	GLN	0	0.039	0.032	15.163	0.057	0.057	0.000	0.000	0.000	0.000
299	A	332	LYS	1	0.884	0.934	14.906	-0.447	-0.447	0.000	0.000	0.000	0.000
300	A	333	ALA	0	-0.029	-0.005	11.374	0.117	0.117	0.000	0.000	0.000	0.000
301	A	334	GLY	0	-0.014	0.012	10.745	0.201	0.201	0.000	0.000	0.000	0.000
302	A	335	LEU	0	-0.043	-0.023	10.884	-0.043	-0.043	0.000	0.000	0.000	0.000
303	A	336	THR	0	-0.012	-0.014	14.535	-0.081	-0.081	0.000	0.000	0.000	0.000
304	A	337	VAL	0	0.019	-0.009	17.488	0.024	0.024	0.000	0.000	0.000	0.000
305	A	338	SER	0	-0.079	-0.035	18.904	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	339	ASP	-1	-0.784	-0.888	13.973	0.463	0.463	0.000	0.000	0.000	0.000
307	A	340	VAL	0	-0.068	-0.021	14.985	0.050	0.050	0.000	0.000	0.000	0.000
308	A	341	ASP	-1	-0.833	-0.886	16.526	0.202	0.202	0.000	0.000	0.000	0.000
309	A	342	ILE	0	-0.008	-0.006	18.054	-0.045	-0.045	0.000	0.000	0.000	0.000
310	A	343	PHE	0	0.010	-0.001	18.986	0.055	0.055	0.000	0.000	0.000	0.000
311	A	344	GLU	-1	-0.898	-0.960	20.869	0.190	0.190	0.000	0.000	0.000	0.000
312	A	345	ILE	0	-0.019	-0.006	22.648	0.019	0.019	0.000	0.000	0.000	0.000
313	A	346	ASN	0	-0.002	-0.017	25.277	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	347	GLU	-1	-0.797	-0.836	27.571	0.141	0.141	0.000	0.000	0.000	0.000
315	A	348	ALA	0	0.006	0.030	31.149	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	349	PHE	0	0.041	-0.009	33.190	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	350	ALA	0	0.038	0.025	34.574	0.008	0.008	0.000	0.000	0.000	0.000
318	A	351	SER	0	-0.005	0.010	35.644	0.007	0.007	0.000	0.000	0.000	0.000
319	A	352	GLN	0	0.059	0.019	30.556	0.001	0.001	0.000	0.000	0.000	0.000
320	A	353	ALA	0	-0.013	0.003	30.943	0.010	0.010	0.000	0.000	0.000	0.000
321	A	354	ALA	0	0.024	0.010	31.257	0.009	0.009	0.000	0.000	0.000	0.000
322	A	355	TYR	0	0.021	0.005	32.750	0.008	0.008	0.000	0.000	0.000	0.000
323	A	356	CYS	0	-0.060	-0.020	28.512	0.007	0.007	0.000	0.000	0.000	0.000
324	A	357	VAL	0	0.019	0.017	28.362	0.012	0.012	0.000	0.000	0.000	0.000
325	A	358	GLU	-1	-0.889	-0.947	29.403	0.126	0.126	0.000	0.000	0.000	0.000
326	A	359	LYS	1	0.876	0.949	30.377	-0.151	-0.151	0.000	0.000	0.000	0.000
327	A	360	LEU	0	-0.014	-0.020	24.423	0.003	0.003	0.000	0.000	0.000	0.000
328	A	361	ARG	1	0.842	0.930	26.470	-0.138	-0.138	0.000	0.000	0.000	0.000
329	A	362	LEU	0	-0.004	0.006	23.369	0.007	0.007	0.000	0.000	0.000	0.000
330	A	363	PRO	0	0.041	0.014	24.087	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	364	PRO	0	0.055	0.026	26.252	0.010	0.010	0.000	0.000	0.000	0.000
332	A	365	GLU	-1	-0.937	-0.967	25.835	0.164	0.164	0.000	0.000	0.000	0.000
333	A	366	LYS	1	0.869	0.932	19.843	-0.273	-0.273	0.000	0.000	0.000	0.000
334	A	367	VAL	0	-0.022	-0.001	23.451	0.024	0.024	0.000	0.000	0.000	0.000
335	A	368	ASN	0	-0.013	-0.024	24.907	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	369	PRO	0	0.024	0.027	23.156	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	370	LEU	0	-0.043	-0.026	23.864	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	371	GLY	0	0.009	0.006	27.642	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	372	GLY	0	0.033	0.004	28.140	0.013	0.013	0.000	0.000	0.000	0.000
340	A	373	ALA	0	-0.032	-0.002	29.596	-0.011	-0.011	0.000	0.000	0.000	0.000
341	A	374	VAL	0	-0.015	-0.001	31.520	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	375	ALA	0	-0.041	-0.020	33.245	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	376	LEU	0	-0.043	-0.036	28.251	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	377	GLY	0	0.023	0.024	32.341	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	378	HIS	0	-0.051	0.003	29.796	0.011	0.011	0.000	0.000	0.000	0.000
346	A	379	PRO	0	0.024	0.026	30.293	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	380	LEU	0	-0.015	-0.029	30.403	0.009	0.009	0.000	0.000	0.000	0.000
348	A	381	GLY	0	0.025	0.007	28.856	0.012	0.012	0.000	0.000	0.000	0.000
349	A	382	CYS	0	-0.062	0.003	27.043	0.013	0.013	0.000	0.000	0.000	0.000
350	A	383	THR	0	-0.006	-0.054	25.639	0.012	0.012	0.000	0.000	0.000	0.000
351	A	384	GLY	0	0.027	0.009	23.454	0.011	0.011	0.000	0.000	0.000	0.000
352	A	385	ALA	0	0.043	0.021	20.948	0.026	0.026	0.000	0.000	0.000	0.000
353	A	386	ARG	1	0.950	0.970	21.240	-0.160	-0.160	0.000	0.000	0.000	0.000
354	A	387	GLN	0	-0.010	-0.019	21.779	0.004	0.004	0.000	0.000	0.000	0.000
355	A	388	VAL	0	0.027	0.031	16.128	0.013	0.013	0.000	0.000	0.000	0.000
356	A	389	ILE	0	0.017	0.019	17.834	0.019	0.019	0.000	0.000	0.000	0.000
357	A	390	THR	0	-0.006	-0.009	19.892	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	391	LEU	0	-0.016	-0.001	15.722	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	392	LEU	0	0.006	-0.005	13.084	0.004	0.004	0.000	0.000	0.000	0.000
360	A	393	ASN	0	-0.023	-0.017	16.497	-0.033	-0.033	0.000	0.000	0.000	0.000
361	A	394	GLU	-1	-0.796	-0.873	19.081	0.132	0.132	0.000	0.000	0.000	0.000
362	A	395	LEU	0	-0.032	-0.029	13.710	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	396	LYS	1	0.973	0.981	15.264	-0.100	-0.100	0.000	0.000	0.000	0.000
364	A	397	ARG	1	0.808	0.899	16.231	-0.161	-0.161	0.000	0.000	0.000	0.000
365	A	398	ARG	1	0.784	0.862	17.720	-0.219	-0.219	0.000	0.000	0.000	0.000
366	A	399	GLY	0	0.028	0.040	15.267	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	400	LYS	1	0.836	0.917	13.881	-0.265	-0.265	0.000	0.000	0.000	0.000
368	A	401	ARG	1	0.933	0.966	5.680	-0.907	-0.907	0.000	0.000	0.000	0.000
369	A	402	ALA	0	-0.031	-0.019	10.750	-0.040	-0.040	0.000	0.000	0.000	0.000
370	A	403	TYR	0	0.057	0.034	7.291	-0.025	-0.025	0.000	0.000	0.000	0.000
371	A	404	GLY	0	0.020	0.008	12.963	-0.122	-0.122	0.000	0.000	0.000	0.000
372	A	405	VAL	0	-0.035	-0.013	15.073	0.080	0.080	0.000	0.000	0.000	0.000
373	A	406	VAL	0	0.022	0.030	17.739	-0.053	-0.053	0.000	0.000	0.000	0.000
374	A	407	SER	0	-0.047	-0.052	19.706	0.016	0.016	0.000	0.000	0.000	0.000
375	A	408	MET	0	0.008	0.010	22.547	-0.019	-0.019	0.000	0.000	0.000	0.000
376	A	409	CYS	0	-0.031	0.018	26.065	0.006	0.006	0.000	0.000	0.000	0.000
377	A	410	ILE	0	-0.018	-0.010	25.891	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	411	GLY	0	0.104	0.032	30.321	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	412	THR	0	-0.043	-0.044	33.211	0.004	0.004	0.000	0.000	0.000	0.000
380	A	413	GLY	0	0.004	0.021	33.596	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	414	MET	0	-0.011	-0.003	28.151	0.009	0.009	0.000	0.000	0.000	0.000
382	A	415	GLY	0	0.028	0.008	26.807	-0.008	-0.008	0.000	0.000	0.000	0.000
383	A	416	ALA	0	-0.008	0.011	22.057	0.006	0.006	0.000	0.000	0.000	0.000
384	A	417	ALA	0	-0.007	0.006	19.881	-0.019	-0.019	0.000	0.000	0.000	0.000
385	A	418	ALA	0	0.002	0.009	15.484	0.021	0.021	0.000	0.000	0.000	0.000
386	A	419	VAL	0	0.005	0.016	11.819	-0.061	-0.061	0.000	0.000	0.000	0.000
387	A	420	PHE	0	0.034	-0.003	11.024	0.115	0.115	0.000	0.000	0.000	0.000
388	A	421	GLU	-1	-0.827	-0.918	5.923	2.652	2.652	0.000	0.000	0.000	0.000
389	A	422	TYR	0	0.003	0.012	9.131	-0.022	-0.022	0.000	0.000	0.000	0.000
390	A	423	PRO	0	0.023	0.013	6.992	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ALA)