FMO DATABASE

FMODB ID: 6N54Z

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6169378.359531
FMO2-HF: Nuclear repulsion	6024130.652352
FMO2-HF: Total energy	-145247.707179
FMO2-MP2: Total energy	-145663.862287

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.
-21.047	-17.841	13.441	-8.186	-8.461	-0.031

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 : -0.004 / q_NPA : 0.004

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	0.057	0.013	3.893	0.115	1.662	-0.018	-0.858	-0.671	0.003
4	A	36	ALA	0	0.019	0.014	6.307	0.701	0.701	0.000	0.000	0.000	0.000
5	A	37	ASP	-1	-0.779	-0.838	2.303	-6.406	-4.346	5.062	-3.630	-3.493	-0.048
6	A	38	VAL	0	0.007	0.012	5.637	0.102	0.102	0.000	0.000	0.000	0.000
7	A	39	VAL	0	-0.008	-0.011	6.341	0.429	0.429	0.000	0.000	0.000	0.000
8	A	40	VAL	0	-0.011	-0.006	8.851	-0.171	-0.171	0.000	0.000	0.000	0.000
9	A	41	VAL	0	0.019	0.010	11.654	0.088	0.088	0.000	0.000	0.000	0.000
10	A	42	HIS	0	-0.033	-0.042	13.252	0.070	0.070	0.000	0.000	0.000	0.000
11	A	43	GLY	0	-0.001	-0.005	16.471	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	44	ARG	1	0.767	0.880	19.371	-0.158	-0.158	0.000	0.000	0.000	0.000
13	A	45	ARG	1	0.765	0.826	23.079	-0.205	-0.205	0.000	0.000	0.000	0.000
14	A	46	THR	0	0.057	0.027	25.991	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	47	ALA	0	0.002	0.014	29.353	0.014	0.014	0.000	0.000	0.000	0.000
16	A	48	ILE	0	-0.032	-0.016	28.851	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	49	CYS	0	-0.015	0.013	33.126	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	50	ARG	1	0.802	0.877	36.896	-0.105	-0.105	0.000	0.000	0.000	0.000
19	A	51	ALA	0	0.041	0.012	39.304	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	52	GLY	0	-0.037	-0.033	40.691	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	53	ARG	1	0.829	0.904	43.169	-0.076	-0.076	0.000	0.000	0.000	0.000
22	A	54	GLY	0	0.053	0.038	40.720	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	55	GLY	0	-0.016	-0.021	40.293	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	56	PHE	0	0.020	-0.020	33.505	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	57	LYS	1	0.808	0.908	39.339	-0.058	-0.058	0.000	0.000	0.000	0.000
26	A	58	ASP	-1	-0.762	-0.841	42.379	0.050	0.050	0.000	0.000	0.000	0.000
27	A	59	THR	0	-0.022	0.005	37.463	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	60	THR	0	0.033	0.000	38.710	0.004	0.004	0.000	0.000	0.000	0.000
29	A	61	PRO	0	-0.006	-0.025	34.025	0.003	0.003	0.000	0.000	0.000	0.000
30	A	62	ASP	-1	-0.793	-0.891	33.276	0.051	0.051	0.000	0.000	0.000	0.000
31	A	63	GLU	-1	-0.845	-0.921	33.365	0.049	0.049	0.000	0.000	0.000	0.000
32	A	64	LEU	0	-0.086	-0.037	32.423	0.006	0.006	0.000	0.000	0.000	0.000
33	A	65	LEU	0	-0.004	-0.019	27.275	0.010	0.010	0.000	0.000	0.000	0.000
34	A	66	SER	0	0.046	0.024	28.700	0.005	0.005	0.000	0.000	0.000	0.000
35	A	67	ALA	0	0.022	0.026	29.689	0.001	0.001	0.000	0.000	0.000	0.000
36	A	68	VAL	0	-0.078	-0.035	25.607	0.006	0.006	0.000	0.000	0.000	0.000
37	A	69	MET	0	0.005	-0.004	24.785	0.008	0.008	0.000	0.000	0.000	0.000
38	A	70	THR	0	0.021	0.003	25.085	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	71	ALA	0	-0.030	-0.008	26.166	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	72	VAL	0	-0.025	-0.016	19.895	0.006	0.006	0.000	0.000	0.000	0.000
41	A	73	LEU	0	0.034	0.013	21.527	0.004	0.004	0.000	0.000	0.000	0.000
42	A	74	LYS	1	0.894	0.937	23.043	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	75	ASP	-1	-0.835	-0.896	21.707	0.139	0.139	0.000	0.000	0.000	0.000
44	A	76	VAL	0	-0.059	-0.026	17.395	0.014	0.014	0.000	0.000	0.000	0.000
45	A	77	ASN	0	-0.044	-0.010	20.354	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	78	LEU	0	0.008	0.017	18.556	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	79	ARG	1	0.911	0.937	21.740	0.065	0.065	0.000	0.000	0.000	0.000
48	A	80	PRO	0	0.048	0.025	23.487	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	81	GLU	-1	-0.808	-0.907	24.693	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	82	GLN	0	-0.063	-0.033	20.272	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	83	LEU	0	-0.074	-0.022	20.166	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	84	GLY	0	0.060	0.014	20.376	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	85	ASP	-1	-0.824	-0.901	21.233	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	86	ILE	0	-0.001	0.006	21.818	0.013	0.013	0.000	0.000	0.000	0.000
55	A	87	CYS	0	-0.035	0.008	22.005	0.001	0.001	0.000	0.000	0.000	0.000
56	A	88	VAL	0	0.017	-0.004	23.457	0.022	0.022	0.000	0.000	0.000	0.000
57	A	89	GLY	0	0.003	-0.011	25.432	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	90	ASN	0	-0.074	-0.075	26.673	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	91	VAL	0	-0.078	-0.044	30.432	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	92	LEU	0	-0.041	-0.016	32.886	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	93	GLN	0	0.014	0.016	35.433	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	94	PRO	0	0.034	0.002	36.434	0.000	0.000	0.000	0.000	0.000	0.000
63	A	95	GLY	0	0.013	0.011	36.073	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	96	ALA	0	0.008	0.002	31.203	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	97	GLY	0	0.041	0.019	32.014	0.004	0.004	0.000	0.000	0.000	0.000
66	A	98	ALA	0	-0.001	0.007	32.318	0.000	0.000	0.000	0.000	0.000	0.000
67	A	99	ILE	0	0.012	0.000	33.369	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	100	MET	0	0.000	0.022	32.507	0.000	0.000	0.000	0.000	0.000	0.000
69	A	101	ALA	0	0.042	0.005	29.891	0.002	0.002	0.000	0.000	0.000	0.000
70	A	102	ARG	1	0.810	0.889	30.471	0.010	0.010	0.000	0.000	0.000	0.000
71	A	103	ILE	0	0.022	0.010	32.920	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	104	ALA	0	0.029	0.002	31.328	0.000	0.000	0.000	0.000	0.000	0.000
73	A	105	GLN	0	-0.046	-0.018	28.789	0.005	0.005	0.000	0.000	0.000	0.000
74	A	106	PHE	0	-0.018	-0.016	30.801	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	107	LEU	0	-0.011	0.006	34.007	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	108	SER	0	-0.062	-0.025	29.332	0.005	0.005	0.000	0.000	0.000	0.000
77	A	109	ASP	-1	-0.936	-0.957	30.618	0.009	0.009	0.000	0.000	0.000	0.000
78	A	110	ILE	0	-0.073	-0.033	26.248	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	111	PRO	0	0.012	-0.006	28.498	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	112	GLU	-1	-0.922	-0.962	30.025	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	113	THR	0	0.004	0.000	29.279	0.002	0.002	0.000	0.000	0.000	0.000
82	A	114	VAL	0	-0.008	0.028	24.867	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	115	PRO	0	0.005	0.015	25.233	0.011	0.011	0.000	0.000	0.000	0.000
84	A	116	LEU	0	-0.004	-0.007	26.312	0.006	0.006	0.000	0.000	0.000	0.000
85	A	117	SER	0	-0.011	0.001	25.168	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	118	THR	0	-0.022	-0.014	27.265	0.007	0.007	0.000	0.000	0.000	0.000
87	A	119	VAL	0	0.002	0.002	24.132	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	120	ASN	0	0.047	0.023	27.539	0.015	0.015	0.000	0.000	0.000	0.000
89	A	121	ARG	1	0.889	0.933	23.584	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	122	GLN	0	0.066	0.031	27.737	0.018	0.018	0.000	0.000	0.000	0.000
91	A	123	CYS	0	-0.054	-0.010	28.788	0.001	0.001	0.000	0.000	0.000	0.000
92	A	124	SER	0	0.031	0.004	23.609	0.014	0.014	0.000	0.000	0.000	0.000
93	A	125	SER	0	-0.028	-0.006	23.619	0.009	0.009	0.000	0.000	0.000	0.000
94	A	126	GLY	0	0.080	0.048	23.522	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	127	LEU	0	-0.015	-0.005	17.270	0.010	0.010	0.000	0.000	0.000	0.000
96	A	128	GLN	0	0.013	0.011	19.121	0.008	0.008	0.000	0.000	0.000	0.000
97	A	129	ALA	0	0.051	0.029	20.618	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	130	VAL	0	0.003	-0.001	15.126	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	131	ALA	0	-0.025	-0.017	15.875	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	132	SER	0	-0.008	0.002	16.955	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	133	ILE	0	0.003	0.018	15.876	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	134	ALA	0	-0.007	-0.011	12.739	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	135	GLY	0	-0.010	-0.005	14.055	-0.071	-0.071	0.000	0.000	0.000	0.000
104	A	136	GLY	0	0.046	0.022	16.573	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	137	ILE	0	-0.007	-0.003	12.059	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	138	ARG	1	0.770	0.869	7.546	0.512	0.512	0.000	0.000	0.000	0.000
107	A	139	ASN	0	-0.036	-0.012	14.062	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	140	GLY	0	-0.011	-0.001	16.216	0.003	0.003	0.000	0.000	0.000	0.000
109	A	141	SER	0	-0.063	-0.028	17.509	0.020	0.020	0.000	0.000	0.000	0.000
110	A	142	TYR	0	-0.040	-0.047	17.479	0.018	0.018	0.000	0.000	0.000	0.000
111	A	143	ASP	-1	-0.862	-0.930	14.417	-0.471	-0.471	0.000	0.000	0.000	0.000
112	A	144	ILE	0	-0.052	-0.036	14.060	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	145	GLY	0	0.062	0.043	16.314	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	146	MET	0	-0.023	-0.005	17.777	0.036	0.036	0.000	0.000	0.000	0.000
115	A	147	ALA	0	0.011	0.032	18.537	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	148	CYS	0	-0.020	-0.011	20.288	0.022	0.022	0.000	0.000	0.000	0.000
117	A	149	GLY	0	0.004	-0.006	23.419	0.000	0.000	0.000	0.000	0.000	0.000
118	A	150	VAL	0	-0.037	-0.016	26.086	0.006	0.006	0.000	0.000	0.000	0.000
119	A	151	GLU	-1	-0.757	-0.872	29.737	0.087	0.087	0.000	0.000	0.000	0.000
120	A	152	SER	0	0.041	0.006	32.975	0.001	0.001	0.000	0.000	0.000	0.000
121	A	153	MET	0	-0.036	-0.010	35.975	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	154	SER	0	-0.041	-0.057	38.539	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	155	LEU	0	-0.006	0.011	39.758	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	156	ALA	0	-0.048	-0.009	39.025	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	157	ASP	-1	-0.838	-0.923	40.856	0.041	0.041	0.000	0.000	0.000	0.000
126	A	158	ARG	1	0.844	0.926	40.828	-0.071	-0.071	0.000	0.000	0.000	0.000
127	A	159	GLY	0	-0.036	-0.031	42.868	0.003	0.003	0.000	0.000	0.000	0.000
128	A	160	ASN	0	-0.039	0.001	41.082	0.000	0.000	0.000	0.000	0.000	0.000
129	A	161	PRO	0	0.016	0.006	44.291	0.002	0.002	0.000	0.000	0.000	0.000
130	A	163	GLY	0	0.031	0.007	42.429	0.001	0.001	0.000	0.000	0.000	0.000
131	A	164	ASN	0	-0.031	-0.017	43.387	0.001	0.001	0.000	0.000	0.000	0.000
132	A	165	ILE	0	0.019	0.016	42.350	0.000	0.000	0.000	0.000	0.000	0.000
133	A	166	THR	0	0.001	-0.005	44.629	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	167	SER	0	0.040	0.010	46.928	0.002	0.002	0.000	0.000	0.000	0.000
135	A	168	ARG	1	0.921	0.955	48.811	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	169	LEU	0	0.001	0.011	43.171	0.000	0.000	0.000	0.000	0.000	0.000
137	A	170	MET	0	0.024	0.000	46.339	0.003	0.003	0.000	0.000	0.000	0.000
138	A	171	GLU	-1	-0.813	-0.875	48.204	0.022	0.022	0.000	0.000	0.000	0.000
139	A	172	LYS	1	0.820	0.886	43.193	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	173	GLU	-1	-0.831	-0.896	43.424	0.053	0.053	0.000	0.000	0.000	0.000
141	A	174	LYS	1	0.861	0.904	38.777	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	175	ALA	0	0.039	0.024	39.696	0.003	0.003	0.000	0.000	0.000	0.000
143	A	176	ARG	1	0.896	0.927	41.304	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	177	ASP	-1	-0.782	-0.889	40.086	0.061	0.061	0.000	0.000	0.000	0.000
145	A	178	CYS	0	-0.102	-0.043	37.614	0.006	0.006	0.000	0.000	0.000	0.000
146	A	179	LEU	0	0.010	0.011	39.205	0.001	0.001	0.000	0.000	0.000	0.000
147	A	180	ILE	0	-0.028	0.003	40.785	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	181	PRO	0	0.025	0.014	40.212	0.005	0.005	0.000	0.000	0.000	0.000
149	A	182	MET	0	0.026	0.006	34.481	0.004	0.004	0.000	0.000	0.000	0.000
150	A	183	GLY	0	0.045	0.026	38.367	0.005	0.005	0.000	0.000	0.000	0.000
151	A	184	ILE	0	-0.005	-0.008	40.636	0.001	0.001	0.000	0.000	0.000	0.000
152	A	185	THR	0	-0.041	-0.029	37.072	0.003	0.003	0.000	0.000	0.000	0.000
153	A	186	SER	0	-0.026	-0.008	37.814	0.007	0.007	0.000	0.000	0.000	0.000
154	A	187	GLU	-1	-0.750	-0.838	38.780	0.085	0.085	0.000	0.000	0.000	0.000
155	A	188	ASN	0	0.021	0.007	40.225	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	189	VAL	0	-0.047	-0.027	35.167	0.001	0.001	0.000	0.000	0.000	0.000
157	A	190	ALA	0	0.005	0.000	38.303	0.003	0.003	0.000	0.000	0.000	0.000
158	A	191	GLU	-1	-0.827	-0.912	40.453	0.073	0.073	0.000	0.000	0.000	0.000
159	A	192	ARG	1	0.784	0.861	39.698	-0.081	-0.081	0.000	0.000	0.000	0.000
160	A	193	PHE	0	-0.030	-0.026	36.239	0.002	0.002	0.000	0.000	0.000	0.000
161	A	194	GLY	0	0.039	0.045	39.364	0.004	0.004	0.000	0.000	0.000	0.000
162	A	195	ILE	0	-0.108	-0.052	36.588	0.004	0.004	0.000	0.000	0.000	0.000
163	A	196	SER	0	0.031	-0.012	40.084	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	197	ARG	1	0.880	0.913	41.857	-0.082	-0.082	0.000	0.000	0.000	0.000
165	A	198	GLU	-1	-0.811	-0.885	43.003	0.095	0.095	0.000	0.000	0.000	0.000
166	A	199	LYS	1	0.859	0.932	37.004	-0.126	-0.126	0.000	0.000	0.000	0.000
167	A	200	GLN	0	0.015	0.015	38.374	0.006	0.006	0.000	0.000	0.000	0.000
168	A	201	ASP	-1	-0.774	-0.880	38.717	0.106	0.106	0.000	0.000	0.000	0.000
169	A	202	THR	0	-0.014	-0.027	38.155	0.003	0.003	0.000	0.000	0.000	0.000
170	A	203	PHE	0	-0.009	-0.004	30.471	0.006	0.006	0.000	0.000	0.000	0.000
171	A	204	ALA	0	0.014	0.006	35.234	0.009	0.009	0.000	0.000	0.000	0.000
172	A	205	LEU	0	-0.023	-0.010	36.825	0.003	0.003	0.000	0.000	0.000	0.000
173	A	206	ALA	0	0.003	0.004	33.844	0.003	0.003	0.000	0.000	0.000	0.000
174	A	207	SER	0	-0.055	-0.060	32.213	0.011	0.011	0.000	0.000	0.000	0.000
175	A	208	GLN	0	0.023	-0.005	33.066	0.004	0.004	0.000	0.000	0.000	0.000
176	A	209	GLN	0	0.031	0.019	35.503	0.006	0.006	0.000	0.000	0.000	0.000
177	A	210	LYS	1	0.803	0.911	28.568	-0.235	-0.235	0.000	0.000	0.000	0.000
178	A	211	ALA	0	0.070	0.043	30.991	0.006	0.006	0.000	0.000	0.000	0.000
179	A	212	ALA	0	0.003	0.001	32.006	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	213	ARG	1	0.917	0.957	32.344	-0.172	-0.172	0.000	0.000	0.000	0.000
181	A	214	ALA	0	-0.004	0.005	28.271	0.003	0.003	0.000	0.000	0.000	0.000
182	A	215	GLN	0	0.027	0.006	29.843	0.006	0.006	0.000	0.000	0.000	0.000
183	A	216	SER	0	-0.031	-0.029	31.979	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	217	LYS	1	0.896	0.951	27.289	-0.240	-0.240	0.000	0.000	0.000	0.000
185	A	218	GLY	0	0.058	0.036	29.324	0.006	0.006	0.000	0.000	0.000	0.000
186	A	219	CYS	0	-0.086	-0.033	25.547	0.004	0.004	0.000	0.000	0.000	0.000
187	A	220	PHE	0	0.028	-0.002	25.161	0.018	0.018	0.000	0.000	0.000	0.000
188	A	221	GLN	0	0.014	0.011	27.151	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	222	ALA	0	-0.004	0.008	22.755	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	223	GLU	-1	-0.802	-0.870	22.605	0.287	0.287	0.000	0.000	0.000	0.000
191	A	224	ILE	0	-0.041	-0.018	24.130	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	225	VAL	0	-0.007	0.013	26.816	0.000	0.000	0.000	0.000	0.000	0.000
193	A	226	PRO	0	-0.032	-0.029	29.105	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	227	VAL	0	0.003	0.009	32.344	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	228	THR	0	-0.032	-0.027	34.634	0.000	0.000	0.000	0.000	0.000	0.000
196	A	229	THR	0	0.028	0.002	37.892	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	230	THR	0	-0.041	-0.027	40.195	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	231	VAL	0	-0.004	0.006	43.443	0.002	0.002	0.000	0.000	0.000	0.000
199	A	232	HIS	0	-0.025	-0.034	45.829	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	233	ASP	-1	-0.857	-0.919	49.232	0.041	0.041	0.000	0.000	0.000	0.000
201	A	234	ASP	-1	-0.921	-0.965	52.349	0.034	0.034	0.000	0.000	0.000	0.000
202	A	235	LYS	1	0.899	0.941	55.347	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	236	GLY	0	0.035	0.022	53.552	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	237	THR	0	-0.050	-0.015	52.313	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	238	LYS	1	0.879	0.937	46.976	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	239	ARG	1	0.885	0.930	48.098	-0.047	-0.047	0.000	0.000	0.000	0.000
207	A	240	SER	0	0.045	0.013	44.146	0.002	0.002	0.000	0.000	0.000	0.000
208	A	241	ILE	0	-0.043	-0.004	41.497	0.001	0.001	0.000	0.000	0.000	0.000
209	A	242	THR	0	0.047	0.020	36.857	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	243	VAL	0	-0.011	0.016	35.819	0.002	0.002	0.000	0.000	0.000	0.000
211	A	244	THR	0	0.012	-0.012	33.837	0.003	0.003	0.000	0.000	0.000	0.000
212	A	245	GLN	0	-0.004	-0.007	33.289	0.014	0.014	0.000	0.000	0.000	0.000
213	A	246	ASP	-1	-0.726	-0.825	30.573	0.162	0.162	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.764	-0.880	34.070	0.092	0.092	0.000	0.000	0.000	0.000
215	A	248	GLY	0	-0.036	-0.013	35.938	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	249	ILE	0	-0.020	0.010	32.184	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	250	ARG	1	0.925	0.954	36.633	-0.109	-0.109	0.000	0.000	0.000	0.000
218	A	251	PRO	0	0.061	0.022	39.094	0.001	0.001	0.000	0.000	0.000	0.000
219	A	252	SER	0	-0.009	0.004	40.298	0.001	0.001	0.000	0.000	0.000	0.000
220	A	253	THR	0	-0.042	-0.017	40.374	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	254	THR	0	0.042	0.020	42.381	0.003	0.003	0.000	0.000	0.000	0.000
222	A	255	MET	0	0.029	0.008	43.205	0.001	0.001	0.000	0.000	0.000	0.000
223	A	256	GLU	-1	-0.803	-0.871	45.054	0.072	0.072	0.000	0.000	0.000	0.000
224	A	257	GLY	0	-0.005	0.000	47.501	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	258	LEU	0	-0.058	-0.034	41.034	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	259	ALA	0	0.038	0.026	45.535	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	260	LYS	1	0.856	0.903	47.878	-0.073	-0.073	0.000	0.000	0.000	0.000
228	A	261	LEU	0	-0.087	-0.012	44.717	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	262	LYS	1	1.003	0.998	48.644	-0.062	-0.062	0.000	0.000	0.000	0.000
230	A	263	PRO	0	0.023	0.014	47.048	0.004	0.004	0.000	0.000	0.000	0.000
231	A	264	ALA	0	-0.075	-0.037	44.069	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	265	PHE	0	-0.033	-0.011	41.216	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	266	LYS	1	0.822	0.891	46.302	-0.075	-0.075	0.000	0.000	0.000	0.000
234	A	267	LYS	1	0.836	0.902	48.762	-0.051	-0.051	0.000	0.000	0.000	0.000
235	A	268	ASP	-1	-0.808	-0.888	51.051	0.056	0.056	0.000	0.000	0.000	0.000
236	A	269	GLY	0	0.012	0.012	46.911	0.001	0.001	0.000	0.000	0.000	0.000
237	A	270	SER	0	-0.003	-0.019	42.418	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	271	THR	0	-0.038	-0.025	40.127	0.007	0.007	0.000	0.000	0.000	0.000
239	A	272	THR	0	0.026	0.006	42.103	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	273	ALA	0	0.010	0.005	41.613	0.005	0.005	0.000	0.000	0.000	0.000
241	A	274	GLY	0	-0.004	0.003	41.352	0.003	0.003	0.000	0.000	0.000	0.000
242	A	275	ASN	0	-0.031	-0.031	38.777	0.006	0.006	0.000	0.000	0.000	0.000
243	A	276	SER	0	0.015	-0.008	37.279	0.004	0.004	0.000	0.000	0.000	0.000
244	A	277	SER	0	-0.030	-0.046	33.186	0.003	0.003	0.000	0.000	0.000	0.000
245	A	278	GLN	0	-0.036	-0.001	35.395	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	279	VAL	0	0.016	0.011	35.899	0.004	0.004	0.000	0.000	0.000	0.000
247	A	280	SER	0	0.004	-0.025	34.368	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	281	ASP	-1	-0.745	-0.808	35.226	0.078	0.078	0.000	0.000	0.000	0.000
249	A	282	GLY	0	0.016	-0.006	31.623	0.005	0.005	0.000	0.000	0.000	0.000
250	A	283	ALA	0	0.036	0.010	28.792	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	284	ALA	0	0.004	-0.015	23.501	0.012	0.012	0.000	0.000	0.000	0.000
252	A	285	ALA	0	0.020	0.019	22.643	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	286	ILE	0	0.006	-0.015	16.242	0.031	0.031	0.000	0.000	0.000	0.000
254	A	287	LEU	0	0.015	0.027	16.145	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	288	LEU	0	-0.036	-0.028	12.306	0.076	0.076	0.000	0.000	0.000	0.000
256	A	289	ALA	0	0.063	0.030	11.778	-0.054	-0.054	0.000	0.000	0.000	0.000
257	A	290	ARG	1	0.926	0.969	9.790	0.958	0.958	0.000	0.000	0.000	0.000
258	A	291	ARG	1	0.801	0.885	2.248	-0.473	0.348	1.406	-0.967	-1.260	-0.005
259	A	292	SER	0	0.062	0.019	7.441	0.063	0.063	0.000	0.000	0.000	0.000
260	A	293	LYS	1	0.825	0.913	9.506	0.381	0.381	0.000	0.000	0.000	0.000
261	A	294	ALA	0	0.017	-0.001	9.777	0.076	0.076	0.000	0.000	0.000	0.000
262	A	295	GLU	-1	-0.838	-0.918	6.406	-1.258	-1.258	0.000	0.000	0.000	0.000
263	A	296	GLU	-1	-0.866	-0.907	11.126	-0.287	-0.287	0.000	0.000	0.000	0.000
264	A	297	LEU	0	-0.034	-0.018	14.318	0.046	0.046	0.000	0.000	0.000	0.000
265	A	298	GLY	0	-0.005	0.010	14.550	0.041	0.041	0.000	0.000	0.000	0.000
266	A	299	LEU	0	-0.040	-0.009	13.626	0.058	0.058	0.000	0.000	0.000	0.000
267	A	300	PRO	0	-0.022	-0.010	12.624	0.004	0.004	0.000	0.000	0.000	0.000
268	A	301	ILE	0	0.011	-0.012	6.546	0.006	0.006	0.000	0.000	0.000	0.000
269	A	302	LEU	0	-0.048	-0.002	10.336	0.133	0.133	0.000	0.000	0.000	0.000
270	A	303	GLY	0	0.023	-0.007	9.601	0.063	0.063	0.000	0.000	0.000	0.000
271	A	304	VAL	0	-0.039	-0.009	4.483	-0.311	-0.225	-0.001	-0.010	-0.074	0.000
272	A	305	LEU	0	-0.022	0.000	7.633	0.078	0.078	0.000	0.000	0.000	0.000
273	A	306	ARG	1	0.753	0.830	2.115	-17.657	-19.093	6.993	-2.719	-2.838	0.019
274	A	307	SER	0	-0.031	-0.031	8.445	-0.213	-0.213	0.000	0.000	0.000	0.000
275	A	308	TYR	0	0.024	-0.012	11.920	0.023	0.023	0.000	0.000	0.000	0.000
276	A	309	ALA	0	-0.009	0.003	15.408	-0.041	-0.041	0.000	0.000	0.000	0.000
277	A	310	VAL	0	-0.011	-0.014	18.731	0.010	0.010	0.000	0.000	0.000	0.000
278	A	311	VAL	0	0.003	0.008	22.427	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	312	GLY	0	0.027	0.015	25.475	0.001	0.001	0.000	0.000	0.000	0.000
280	A	313	VAL	0	-0.041	-0.022	29.254	0.003	0.003	0.000	0.000	0.000	0.000
281	A	314	PRO	0	0.048	0.011	31.849	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	315	PRO	0	0.042	0.008	35.302	0.005	0.005	0.000	0.000	0.000	0.000
283	A	316	ASP	-1	-0.779	-0.852	36.303	0.081	0.081	0.000	0.000	0.000	0.000
284	A	317	ILE	0	-0.025	-0.006	35.766	0.001	0.001	0.000	0.000	0.000	0.000
285	A	318	MET	0	0.010	0.010	32.633	0.011	0.011	0.000	0.000	0.000	0.000
286	A	319	GLY	0	0.037	0.005	31.374	0.010	0.010	0.000	0.000	0.000	0.000
287	A	320	ILE	0	0.015	-0.008	30.822	0.014	0.014	0.000	0.000	0.000	0.000
288	A	321	GLY	0	0.024	0.010	27.999	0.009	0.009	0.000	0.000	0.000	0.000
289	A	322	PRO	0	0.044	0.005	24.502	0.006	0.006	0.000	0.000	0.000	0.000
290	A	323	ALA	0	-0.019	-0.012	24.341	0.020	0.020	0.000	0.000	0.000	0.000
291	A	324	TYR	0	0.004	0.007	25.665	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	325	ALA	0	-0.001	0.007	21.942	0.000	0.000	0.000	0.000	0.000	0.000
293	A	326	ILE	0	0.034	0.012	19.606	0.023	0.023	0.000	0.000	0.000	0.000
294	A	327	PRO	0	0.009	0.005	19.145	0.039	0.039	0.000	0.000	0.000	0.000
295	A	328	VAL	0	0.014	0.015	18.808	0.012	0.012	0.000	0.000	0.000	0.000
296	A	329	ALA	0	0.011	0.004	16.011	0.004	0.004	0.000	0.000	0.000	0.000
297	A	330	LEU	0	0.001	0.017	14.564	0.073	0.073	0.000	0.000	0.000	0.000
298	A	331	GLN	0	0.058	0.037	14.754	0.022	0.022	0.000	0.000	0.000	0.000
299	A	332	LYS	1	0.828	0.896	13.659	-0.176	-0.176	0.000	0.000	0.000	0.000
300	A	333	ALA	0	-0.012	0.010	10.383	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	334	GLY	0	-0.009	0.014	10.317	0.166	0.166	0.000	0.000	0.000	0.000
302	A	335	LEU	0	-0.046	-0.019	10.878	0.039	0.039	0.000	0.000	0.000	0.000
303	A	336	THR	0	-0.022	-0.042	14.462	-0.121	-0.121	0.000	0.000	0.000	0.000
304	A	337	VAL	0	0.000	-0.019	17.620	0.056	0.056	0.000	0.000	0.000	0.000
305	A	338	SER	0	-0.064	-0.030	19.303	0.011	0.011	0.000	0.000	0.000	0.000
306	A	339	ASP	-1	-0.782	-0.870	14.231	0.642	0.642	0.000	0.000	0.000	0.000
307	A	340	VAL	0	-0.042	0.001	14.885	0.128	0.128	0.000	0.000	0.000	0.000
308	A	341	ASP	-1	-0.798	-0.877	16.024	0.480	0.480	0.000	0.000	0.000	0.000
309	A	342	ILE	0	-0.040	-0.025	17.707	-0.076	-0.076	0.000	0.000	0.000	0.000
310	A	343	PHE	0	0.025	0.003	18.612	0.057	0.057	0.000	0.000	0.000	0.000
311	A	344	GLU	-1	-0.759	-0.876	20.534	0.270	0.270	0.000	0.000	0.000	0.000
312	A	345	ILE	0	-0.030	-0.018	22.285	0.000	0.000	0.000	0.000	0.000	0.000
313	A	346	ASN	0	0.026	-0.002	24.742	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	347	GLU	-1	-0.784	-0.845	27.195	0.191	0.191	0.000	0.000	0.000	0.000
315	A	348	ALA	0	0.001	0.025	30.813	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	349	PHE	0	0.025	-0.014	32.842	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	350	ALA	0	0.015	0.019	34.230	0.008	0.008	0.000	0.000	0.000	0.000
318	A	351	SER	0	0.007	-0.005	35.286	0.008	0.008	0.000	0.000	0.000	0.000
319	A	352	GLN	0	0.068	0.022	29.744	0.002	0.002	0.000	0.000	0.000	0.000
320	A	353	ALA	0	-0.021	0.014	30.298	0.010	0.010	0.000	0.000	0.000	0.000
321	A	354	ALA	0	0.028	0.011	30.562	0.012	0.012	0.000	0.000	0.000	0.000
322	A	355	TYR	0	-0.001	0.003	31.992	0.008	0.008	0.000	0.000	0.000	0.000
323	A	356	CYS	0	-0.060	-0.032	27.507	0.002	0.002	0.000	0.000	0.000	0.000
324	A	357	VAL	0	0.014	0.016	27.715	0.013	0.013	0.000	0.000	0.000	0.000
325	A	358	GLU	-1	-0.814	-0.880	28.903	0.152	0.152	0.000	0.000	0.000	0.000
326	A	359	LYS	1	0.841	0.928	29.559	-0.144	-0.144	0.000	0.000	0.000	0.000
327	A	360	LEU	0	-0.029	-0.016	23.745	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	361	ARG	1	0.865	0.927	26.004	-0.152	-0.152	0.000	0.000	0.000	0.000
329	A	362	LEU	0	-0.003	0.008	22.996	0.012	0.012	0.000	0.000	0.000	0.000
330	A	363	PRO	0	0.028	0.012	23.728	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	364	PRO	0	0.024	0.005	25.774	0.018	0.018	0.000	0.000	0.000	0.000
332	A	365	GLU	-1	-0.878	-0.945	25.047	0.306	0.306	0.000	0.000	0.000	0.000
333	A	366	LYS	1	0.863	0.938	19.618	-0.466	-0.466	0.000	0.000	0.000	0.000
334	A	367	VAL	0	-0.025	-0.004	22.863	0.030	0.030	0.000	0.000	0.000	0.000
335	A	368	ASN	0	-0.032	-0.030	24.705	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	369	PRO	0	0.020	0.017	22.452	-0.030	-0.030	0.000	0.000	0.000	0.000
337	A	370	LEU	0	-0.062	-0.032	23.721	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	371	GLY	0	0.028	0.014	27.301	-0.019	-0.019	0.000	0.000	0.000	0.000
339	A	372	GLY	0	0.056	0.017	27.853	0.021	0.021	0.000	0.000	0.000	0.000
340	A	373	ALA	0	0.007	0.023	29.366	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	374	VAL	0	-0.034	-0.014	31.308	-0.013	-0.013	0.000	0.000	0.000	0.000
342	A	375	ALA	0	-0.042	-0.028	33.116	-0.011	-0.011	0.000	0.000	0.000	0.000
343	A	376	LEU	0	-0.009	-0.012	27.876	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	377	GLY	0	0.001	0.013	31.833	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	378	HIS	0	-0.040	-0.010	29.439	0.017	0.017	0.000	0.000	0.000	0.000
346	A	379	PRO	0	0.032	0.024	29.927	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	380	LEU	0	-0.021	-0.032	30.156	0.006	0.006	0.000	0.000	0.000	0.000
348	A	381	GLY	0	0.033	0.019	28.450	0.011	0.011	0.000	0.000	0.000	0.000
349	A	382	CYS	0	-0.062	0.007	26.613	0.013	0.013	0.000	0.000	0.000	0.000
350	A	383	THR	0	-0.002	-0.037	25.362	0.019	0.019	0.000	0.000	0.000	0.000
351	A	384	GLY	0	0.028	0.005	23.317	0.021	0.021	0.000	0.000	0.000	0.000
352	A	385	ALA	0	0.019	0.012	20.843	0.033	0.033	0.000	0.000	0.000	0.000
353	A	386	ARG	1	0.830	0.889	21.069	-0.234	-0.234	0.000	0.000	0.000	0.000
354	A	387	GLN	0	-0.059	-0.045	21.485	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	388	VAL	0	0.023	0.015	15.749	0.036	0.036	0.000	0.000	0.000	0.000
356	A	389	ILE	0	0.023	0.025	17.474	0.060	0.060	0.000	0.000	0.000	0.000
357	A	390	THR	0	-0.023	-0.021	19.368	0.019	0.019	0.000	0.000	0.000	0.000
358	A	391	LEU	0	-0.035	-0.008	15.784	0.015	0.015	0.000	0.000	0.000	0.000
359	A	392	LEU	0	0.013	0.006	12.644	0.046	0.046	0.000	0.000	0.000	0.000
360	A	393	ASN	0	-0.016	-0.027	16.045	0.014	0.014	0.000	0.000	0.000	0.000
361	A	394	GLU	-1	-0.773	-0.874	18.763	0.343	0.343	0.000	0.000	0.000	0.000
362	A	395	LEU	0	-0.049	-0.038	13.333	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	396	LYS	1	0.964	0.989	15.178	-0.371	-0.371	0.000	0.000	0.000	0.000
364	A	397	ARG	1	0.810	0.901	16.086	-0.363	-0.363	0.000	0.000	0.000	0.000
365	A	398	ARG	1	0.772	0.873	17.326	-0.485	-0.485	0.000	0.000	0.000	0.000
366	A	399	GLY	0	0.005	0.019	15.720	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	400	LYS	1	0.848	0.920	13.645	-0.607	-0.607	0.000	0.000	0.000	0.000
368	A	401	ARG	1	0.864	0.923	5.673	-3.402	-3.402	0.000	0.000	0.000	0.000
369	A	402	ALA	0	-0.013	-0.012	10.425	-0.162	-0.162	0.000	0.000	0.000	0.000
370	A	403	TYR	0	0.057	0.042	7.383	0.129	0.129	0.000	0.000	0.000	0.000
371	A	404	GLY	0	0.005	0.002	12.381	-0.194	-0.194	0.000	0.000	0.000	0.000
372	A	405	VAL	0	-0.023	-0.006	14.414	0.057	0.057	0.000	0.000	0.000	0.000
373	A	406	VAL	0	0.011	0.020	17.098	-0.043	-0.043	0.000	0.000	0.000	0.000
374	A	407	SER	0	-0.033	-0.045	19.184	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	408	MET	0	-0.007	0.013	21.987	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	409	CYS	0	-0.027	0.018	25.532	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	410	ILE	0	-0.027	-0.018	25.213	0.001	0.001	0.000	0.000	0.000	0.000
378	A	411	GLY	0	0.111	0.037	29.785	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	412	THR	0	-0.041	-0.037	32.548	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	413	GLY	0	0.029	0.025	32.882	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	414	MET	0	-0.023	-0.007	27.348	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	415	GLY	0	0.014	0.010	26.215	0.004	0.004	0.000	0.000	0.000	0.000
383	A	416	ALA	0	-0.017	0.004	21.548	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	417	ALA	0	-0.014	0.001	19.118	0.008	0.008	0.000	0.000	0.000	0.000
385	A	418	ALA	0	0.008	0.008	14.740	-0.034	-0.034	0.000	0.000	0.000	0.000
386	A	419	VAL	0	0.004	0.019	11.068	-0.013	-0.013	0.000	0.000	0.000	0.000
387	A	420	PHE	0	0.030	-0.001	10.571	0.003	0.003	0.000	0.000	0.000	0.000
388	A	421	GLU	-1	-0.777	-0.867	5.184	6.587	6.715	-0.001	-0.002	-0.125	0.000
389	A	422	TYR	0	0.060	0.039	9.116	-0.023	-0.023	0.000	0.000	0.000	0.000
390	A	423	PRO	0	-0.002	-0.006	6.532	0.062	0.062	0.000	0.000	0.000	0.000

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