FMO DATABASE

FMODB ID: 2JGMR

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	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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6160616.623461
FMO2-HF: Nuclear repulsion	6015369.278265
FMO2-HF: Total energy	-145247.345196
FMO2-MP2: Total energy	-145663.466667

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.
-9.532	-4.085	3.345	-4.09	-4.7	-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 : -0.003 / q_NPA : -0.001

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	0.076	0.020	3.885	-0.187	1.412	-0.016	-0.881	-0.702	0.004
4	A	36	ALA	0	0.016	0.003	6.851	0.558	0.558	0.000	0.000	0.000	0.000
5	A	37	ASP	-1	-0.822	-0.865	2.484	-2.865	-1.178	1.863	-1.878	-1.672	-0.019
6	A	38	VAL	0	0.021	0.016	6.098	0.016	0.016	0.000	0.000	0.000	0.000
7	A	39	VAL	0	-0.019	-0.014	6.230	0.291	0.291	0.000	0.000	0.000	0.000
8	A	40	VAL	0	-0.020	-0.018	8.909	-0.102	-0.102	0.000	0.000	0.000	0.000
9	A	41	VAL	0	0.003	-0.004	11.840	0.062	0.062	0.000	0.000	0.000	0.000
10	A	42	HIS	0	-0.032	-0.037	13.775	0.053	0.053	0.000	0.000	0.000	0.000
11	A	43	GLY	0	-0.007	-0.003	17.028	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	44	ARG	1	0.776	0.881	19.801	-0.098	-0.098	0.000	0.000	0.000	0.000
13	A	45	ARG	1	0.752	0.822	23.539	-0.148	-0.148	0.000	0.000	0.000	0.000
14	A	46	THR	0	0.051	0.034	26.336	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	47	ALA	0	0.022	0.012	29.514	0.011	0.011	0.000	0.000	0.000	0.000
16	A	48	ILE	0	-0.039	-0.011	29.014	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	49	CYS	0	0.000	0.012	33.101	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	50	ARG	1	0.835	0.909	36.859	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	51	ALA	0	0.032	0.015	39.134	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	52	GLY	0	-0.042	-0.029	40.585	0.000	0.000	0.000	0.000	0.000	0.000
21	A	53	ARG	1	0.871	0.911	43.532	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	54	GLY	0	0.021	0.026	41.078	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	55	GLY	0	-0.001	-0.021	40.526	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	56	PHE	0	-0.005	-0.025	33.724	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	57	LYS	1	0.831	0.922	39.494	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	58	ASP	-1	-0.780	-0.863	42.353	0.033	0.033	0.000	0.000	0.000	0.000
27	A	59	THR	0	-0.014	0.019	37.643	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	60	THR	0	0.010	-0.011	39.066	0.004	0.004	0.000	0.000	0.000	0.000
29	A	61	PRO	0	0.002	-0.021	34.496	0.002	0.002	0.000	0.000	0.000	0.000
30	A	62	ASP	-1	-0.798	-0.896	33.697	0.026	0.026	0.000	0.000	0.000	0.000
31	A	63	GLU	-1	-0.855	-0.925	33.942	0.023	0.023	0.000	0.000	0.000	0.000
32	A	64	LEU	0	-0.085	-0.041	32.555	0.003	0.003	0.000	0.000	0.000	0.000
33	A	65	LEU	0	0.001	-0.019	27.571	0.006	0.006	0.000	0.000	0.000	0.000
34	A	66	SER	0	0.052	0.029	29.214	0.001	0.001	0.000	0.000	0.000	0.000
35	A	67	ALA	0	0.020	0.028	30.204	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	68	VAL	0	-0.069	-0.032	26.005	0.003	0.003	0.000	0.000	0.000	0.000
37	A	69	MET	0	0.011	0.005	25.370	0.002	0.002	0.000	0.000	0.000	0.000
38	A	70	THR	0	0.004	-0.008	25.781	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	71	ALA	0	-0.040	-0.013	26.522	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	72	VAL	0	-0.026	-0.013	20.425	0.002	0.002	0.000	0.000	0.000	0.000
41	A	73	LEU	0	0.034	0.011	22.114	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	74	LYS	1	0.935	0.961	23.472	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	75	ASP	-1	-0.856	-0.904	22.060	0.072	0.072	0.000	0.000	0.000	0.000
44	A	76	VAL	0	-0.040	-0.020	17.615	0.006	0.006	0.000	0.000	0.000	0.000
45	A	77	ASN	0	-0.048	-0.008	20.293	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	78	LEU	0	-0.010	0.009	18.728	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	79	ARG	1	0.900	0.940	21.981	0.096	0.096	0.000	0.000	0.000	0.000
48	A	80	PRO	0	0.062	0.025	23.900	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	81	GLU	-1	-0.818	-0.917	24.980	-0.079	-0.079	0.000	0.000	0.000	0.000
50	A	82	GLN	0	-0.055	-0.032	20.731	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	83	LEU	0	-0.072	-0.026	20.533	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	84	GLY	0	0.040	0.007	20.509	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	85	ASP	-1	-0.843	-0.913	21.494	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	86	ILE	0	-0.016	0.003	22.077	0.008	0.008	0.000	0.000	0.000	0.000
55	A	87	CYS	0	-0.015	0.013	22.240	0.004	0.004	0.000	0.000	0.000	0.000
56	A	88	VAL	0	0.011	-0.003	23.784	0.016	0.016	0.000	0.000	0.000	0.000
57	A	89	GLY	0	-0.004	-0.009	25.811	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	90	ASN	0	-0.074	-0.088	26.969	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	91	VAL	0	-0.071	-0.040	30.663	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	92	LEU	0	-0.028	-0.020	33.231	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	93	GLN	0	0.002	0.028	35.610	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	94	PRO	0	0.058	0.015	37.110	0.000	0.000	0.000	0.000	0.000	0.000
63	A	95	GLY	0	0.004	0.000	36.778	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	96	ALA	0	-0.019	-0.006	31.944	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	97	GLY	0	0.043	0.021	32.375	0.001	0.001	0.000	0.000	0.000	0.000
66	A	98	ALA	0	0.013	0.011	32.523	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	99	ILE	0	0.013	0.000	33.574	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	100	MET	0	-0.003	0.016	32.425	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	101	ALA	0	0.047	0.004	30.202	0.001	0.001	0.000	0.000	0.000	0.000
70	A	102	ARG	1	0.819	0.899	30.546	0.029	0.029	0.000	0.000	0.000	0.000
71	A	103	ILE	0	0.019	-0.003	33.038	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	104	ALA	0	0.044	0.019	31.733	0.000	0.000	0.000	0.000	0.000	0.000
73	A	105	GLN	0	-0.044	-0.023	29.071	0.004	0.004	0.000	0.000	0.000	0.000
74	A	106	PHE	0	-0.015	-0.015	31.225	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	107	LEU	0	-0.005	0.016	34.383	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	108	SER	0	-0.077	-0.035	30.064	0.003	0.003	0.000	0.000	0.000	0.000
77	A	109	ASP	-1	-0.941	-0.955	31.427	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	110	ILE	0	-0.075	-0.035	26.773	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	111	PRO	0	0.016	-0.005	28.966	0.001	0.001	0.000	0.000	0.000	0.000
80	A	112	GLU	-1	-0.916	-0.960	30.410	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	113	THR	0	0.000	-0.005	29.373	0.002	0.002	0.000	0.000	0.000	0.000
82	A	114	VAL	0	-0.013	0.022	25.050	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	115	PRO	0	0.004	0.027	25.542	0.012	0.012	0.000	0.000	0.000	0.000
84	A	116	LEU	0	0.024	0.000	26.412	0.004	0.004	0.000	0.000	0.000	0.000
85	A	117	SER	0	-0.027	-0.004	25.917	0.001	0.001	0.000	0.000	0.000	0.000
86	A	118	THR	0	-0.019	-0.013	27.465	0.004	0.004	0.000	0.000	0.000	0.000
87	A	119	VAL	0	0.006	0.003	24.421	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	120	ASN	0	0.048	0.023	27.839	0.014	0.014	0.000	0.000	0.000	0.000
89	A	121	ARG	1	0.894	0.941	24.108	-0.083	-0.083	0.000	0.000	0.000	0.000
90	A	122	GLN	0	0.082	0.034	28.382	0.017	0.017	0.000	0.000	0.000	0.000
91	A	123	CYS	0	-0.046	0.002	29.221	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	124	SER	0	0.027	0.000	24.236	0.010	0.010	0.000	0.000	0.000	0.000
93	A	125	SER	0	-0.021	-0.012	24.192	0.005	0.005	0.000	0.000	0.000	0.000
94	A	126	GLY	0	0.055	0.035	24.097	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	127	LEU	0	0.011	0.001	17.729	0.004	0.004	0.000	0.000	0.000	0.000
96	A	128	GLN	0	0.022	0.016	19.813	0.010	0.010	0.000	0.000	0.000	0.000
97	A	129	ALA	0	0.056	0.027	20.965	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	130	VAL	0	0.005	-0.004	15.605	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	131	ALA	0	-0.022	-0.011	16.542	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	132	SER	0	-0.007	-0.011	17.545	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	133	ILE	0	0.009	0.027	16.142	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	134	ALA	0	-0.037	-0.023	13.317	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	135	GLY	0	-0.003	-0.011	14.650	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	136	GLY	0	0.057	0.033	17.087	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	137	ILE	0	-0.019	-0.011	12.424	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	138	ARG	1	0.796	0.881	8.054	0.385	0.385	0.000	0.000	0.000	0.000
107	A	139	ASN	0	-0.042	-0.012	14.689	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	140	GLY	0	-0.018	0.003	16.968	0.001	0.001	0.000	0.000	0.000	0.000
109	A	141	SER	0	-0.066	-0.023	18.260	0.020	0.020	0.000	0.000	0.000	0.000
110	A	142	TYR	0	-0.055	-0.051	17.746	0.012	0.012	0.000	0.000	0.000	0.000
111	A	143	ASP	-1	-0.850	-0.930	14.887	-0.457	-0.457	0.000	0.000	0.000	0.000
112	A	144	ILE	0	-0.050	-0.034	14.333	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	145	GLY	0	0.044	0.034	16.523	0.002	0.002	0.000	0.000	0.000	0.000
114	A	146	MET	0	-0.016	0.007	17.858	0.024	0.024	0.000	0.000	0.000	0.000
115	A	147	ALA	0	0.002	0.020	18.918	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	148	CYS	0	-0.016	-0.008	20.742	0.017	0.017	0.000	0.000	0.000	0.000
117	A	149	GLY	0	0.013	0.014	23.868	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	150	VAL	0	-0.034	-0.018	26.318	0.003	0.003	0.000	0.000	0.000	0.000
119	A	151	GLU	-1	-0.766	-0.882	29.956	0.059	0.059	0.000	0.000	0.000	0.000
120	A	152	SER	0	0.080	0.054	33.204	0.002	0.002	0.000	0.000	0.000	0.000
121	A	153	MET	0	-0.056	-0.024	35.907	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	154	SER	0	-0.055	-0.070	38.489	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	155	LEU	0	-0.006	0.010	40.246	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	156	ALA	0	-0.074	-0.022	39.707	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	157	ASP	-1	-0.824	-0.902	41.369	0.028	0.028	0.000	0.000	0.000	0.000
126	A	158	ARG	1	0.860	0.936	40.865	-0.052	-0.052	0.000	0.000	0.000	0.000
127	A	159	GLY	0	-0.040	-0.038	43.107	0.003	0.003	0.000	0.000	0.000	0.000
128	A	160	ASN	0	-0.023	0.007	41.643	0.000	0.000	0.000	0.000	0.000	0.000
129	A	161	PRO	0	0.009	0.003	44.525	0.002	0.002	0.000	0.000	0.000	0.000
130	A	163	GLY	0	0.035	0.018	42.869	0.000	0.000	0.000	0.000	0.000	0.000
131	A	164	ASN	0	-0.036	-0.024	43.737	0.001	0.001	0.000	0.000	0.000	0.000
132	A	165	ILE	0	0.010	0.005	43.418	0.000	0.000	0.000	0.000	0.000	0.000
133	A	166	THR	0	0.004	-0.006	45.848	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	167	SER	0	0.068	0.029	47.942	0.002	0.002	0.000	0.000	0.000	0.000
135	A	168	ARG	1	0.931	0.968	49.760	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	169	LEU	0	0.031	0.022	44.446	0.001	0.001	0.000	0.000	0.000	0.000
137	A	170	MET	0	0.020	-0.003	47.449	0.002	0.002	0.000	0.000	0.000	0.000
138	A	171	GLU	-1	-0.849	-0.904	49.421	0.019	0.019	0.000	0.000	0.000	0.000
139	A	172	LYS	1	0.819	0.891	44.306	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	173	GLU	-1	-0.848	-0.902	44.539	0.047	0.047	0.000	0.000	0.000	0.000
141	A	174	LYS	1	0.857	0.899	39.751	-0.051	-0.051	0.000	0.000	0.000	0.000
142	A	175	ALA	0	0.040	0.028	40.760	0.002	0.002	0.000	0.000	0.000	0.000
143	A	176	ARG	1	0.906	0.934	42.566	-0.043	-0.043	0.000	0.000	0.000	0.000
144	A	177	ASP	-1	-0.789	-0.886	41.031	0.053	0.053	0.000	0.000	0.000	0.000
145	A	178	CYS	0	-0.100	-0.050	38.866	0.005	0.005	0.000	0.000	0.000	0.000
146	A	179	LEU	0	0.004	0.002	40.266	0.001	0.001	0.000	0.000	0.000	0.000
147	A	180	ILE	0	-0.034	0.003	41.602	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	181	PRO	0	0.028	0.018	40.930	0.003	0.003	0.000	0.000	0.000	0.000
149	A	182	MET	0	0.045	0.011	35.011	0.004	0.004	0.000	0.000	0.000	0.000
150	A	183	GLY	0	0.043	0.026	39.005	0.004	0.004	0.000	0.000	0.000	0.000
151	A	184	ILE	0	-0.001	-0.005	41.191	0.001	0.001	0.000	0.000	0.000	0.000
152	A	185	THR	0	-0.041	-0.027	37.934	0.003	0.003	0.000	0.000	0.000	0.000
153	A	186	SER	0	-0.027	-0.008	38.470	0.006	0.006	0.000	0.000	0.000	0.000
154	A	187	GLU	-1	-0.745	-0.853	39.439	0.074	0.074	0.000	0.000	0.000	0.000
155	A	188	ASN	0	0.003	0.005	41.101	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	189	VAL	0	-0.052	-0.028	36.116	0.001	0.001	0.000	0.000	0.000	0.000
157	A	190	ALA	0	-0.003	-0.005	39.263	0.003	0.003	0.000	0.000	0.000	0.000
158	A	191	GLU	-1	-0.821	-0.895	41.370	0.064	0.064	0.000	0.000	0.000	0.000
159	A	192	ARG	1	0.799	0.882	40.476	-0.072	-0.072	0.000	0.000	0.000	0.000
160	A	193	PHE	0	-0.047	-0.038	37.045	0.001	0.001	0.000	0.000	0.000	0.000
161	A	194	GLY	0	0.026	0.040	39.885	0.004	0.004	0.000	0.000	0.000	0.000
162	A	195	ILE	0	-0.117	-0.056	37.329	0.005	0.005	0.000	0.000	0.000	0.000
163	A	196	SER	0	0.012	-0.016	41.013	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	197	ARG	1	0.926	0.933	42.450	-0.070	-0.070	0.000	0.000	0.000	0.000
165	A	198	GLU	-1	-0.809	-0.884	43.223	0.084	0.084	0.000	0.000	0.000	0.000
166	A	199	LYS	1	0.841	0.929	37.874	-0.113	-0.113	0.000	0.000	0.000	0.000
167	A	200	GLN	0	0.026	0.025	38.845	0.005	0.005	0.000	0.000	0.000	0.000
168	A	201	ASP	-1	-0.783	-0.893	39.075	0.090	0.090	0.000	0.000	0.000	0.000
169	A	202	THR	0	-0.038	-0.032	38.305	0.002	0.002	0.000	0.000	0.000	0.000
170	A	203	PHE	0	-0.014	-0.012	30.976	0.004	0.004	0.000	0.000	0.000	0.000
171	A	204	ALA	0	0.023	0.014	35.519	0.007	0.007	0.000	0.000	0.000	0.000
172	A	205	LEU	0	-0.013	-0.007	37.140	0.001	0.001	0.000	0.000	0.000	0.000
173	A	206	ALA	0	0.020	0.012	34.282	0.002	0.002	0.000	0.000	0.000	0.000
174	A	207	SER	0	-0.065	-0.072	32.433	0.007	0.007	0.000	0.000	0.000	0.000
175	A	208	GLN	0	0.055	0.021	33.402	0.002	0.002	0.000	0.000	0.000	0.000
176	A	209	GLN	0	-0.011	-0.004	35.745	0.005	0.005	0.000	0.000	0.000	0.000
177	A	210	LYS	1	0.798	0.898	29.097	-0.196	-0.196	0.000	0.000	0.000	0.000
178	A	211	ALA	0	0.070	0.047	31.328	0.005	0.005	0.000	0.000	0.000	0.000
179	A	212	ALA	0	0.008	0.003	32.367	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	213	ARG	1	0.954	0.981	32.542	-0.149	-0.149	0.000	0.000	0.000	0.000
181	A	214	ALA	0	-0.006	0.001	28.575	0.001	0.001	0.000	0.000	0.000	0.000
182	A	215	GLN	0	0.019	0.002	30.103	0.002	0.002	0.000	0.000	0.000	0.000
183	A	216	SER	0	-0.034	-0.028	32.227	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	217	LYS	1	0.906	0.956	28.064	-0.189	-0.189	0.000	0.000	0.000	0.000
185	A	218	GLY	0	0.061	0.044	29.795	0.002	0.002	0.000	0.000	0.000	0.000
186	A	219	CYS	0	-0.096	-0.042	25.878	0.003	0.003	0.000	0.000	0.000	0.000
187	A	220	PHE	0	0.026	0.006	25.385	0.014	0.014	0.000	0.000	0.000	0.000
188	A	221	GLN	0	0.003	-0.003	27.520	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	222	ALA	0	-0.008	0.013	23.144	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	223	GLU	-1	-0.777	-0.879	23.064	0.199	0.199	0.000	0.000	0.000	0.000
191	A	224	ILE	0	-0.037	-0.009	24.554	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	225	VAL	0	-0.015	0.004	27.152	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	226	PRO	0	-0.041	-0.029	29.586	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	227	VAL	0	0.008	0.019	32.869	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	228	THR	0	-0.019	-0.018	35.170	0.001	0.001	0.000	0.000	0.000	0.000
196	A	229	THR	0	0.025	-0.006	38.687	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	230	THR	0	-0.050	-0.031	40.796	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	231	VAL	0	0.017	0.017	43.767	0.002	0.002	0.000	0.000	0.000	0.000
199	A	232	HIS	0	-0.042	-0.040	46.047	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	233	ASP	-1	-0.864	-0.946	49.567	0.027	0.027	0.000	0.000	0.000	0.000
201	A	234	ASP	-1	-0.928	-0.966	52.636	0.024	0.024	0.000	0.000	0.000	0.000
202	A	235	LYS	1	0.898	0.944	55.776	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	236	GLY	0	0.033	0.026	54.402	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	237	THR	0	-0.069	-0.031	52.838	0.000	0.000	0.000	0.000	0.000	0.000
205	A	238	LYS	1	0.888	0.950	47.422	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	239	ARG	1	0.936	0.964	48.584	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	240	SER	0	0.031	0.009	44.646	0.001	0.001	0.000	0.000	0.000	0.000
208	A	241	ILE	0	-0.042	-0.007	41.945	0.001	0.001	0.000	0.000	0.000	0.000
209	A	242	THR	0	0.024	0.013	37.518	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	243	VAL	0	-0.023	0.007	36.006	0.002	0.002	0.000	0.000	0.000	0.000
211	A	244	THR	0	0.034	-0.003	34.217	0.002	0.002	0.000	0.000	0.000	0.000
212	A	245	GLN	0	-0.025	-0.019	33.550	0.011	0.011	0.000	0.000	0.000	0.000
213	A	246	ASP	-1	-0.711	-0.809	30.816	0.120	0.120	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.759	-0.873	34.300	0.067	0.067	0.000	0.000	0.000	0.000
215	A	248	GLY	0	-0.062	-0.043	36.412	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	249	ILE	0	0.004	0.015	32.441	0.001	0.001	0.000	0.000	0.000	0.000
217	A	250	ARG	1	0.916	0.950	36.784	-0.087	-0.087	0.000	0.000	0.000	0.000
218	A	251	PRO	0	0.054	0.018	39.185	0.001	0.001	0.000	0.000	0.000	0.000
219	A	252	SER	0	-0.011	-0.001	40.605	0.001	0.001	0.000	0.000	0.000	0.000
220	A	253	THR	0	-0.061	-0.022	40.995	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	254	THR	0	0.059	0.033	43.062	0.003	0.003	0.000	0.000	0.000	0.000
222	A	255	MET	0	0.039	0.007	43.352	0.001	0.001	0.000	0.000	0.000	0.000
223	A	256	GLU	-1	-0.804	-0.879	45.405	0.061	0.061	0.000	0.000	0.000	0.000
224	A	257	GLY	0	-0.001	0.001	48.035	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	258	LEU	0	-0.048	-0.030	41.404	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	259	ALA	0	0.035	0.032	45.840	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	260	LYS	1	0.850	0.902	48.256	-0.061	-0.061	0.000	0.000	0.000	0.000
228	A	261	LEU	0	-0.093	-0.018	45.167	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	262	LYS	1	0.992	0.993	49.139	-0.050	-0.050	0.000	0.000	0.000	0.000
230	A	263	PRO	0	0.029	0.012	47.492	0.002	0.002	0.000	0.000	0.000	0.000
231	A	264	ALA	0	-0.071	-0.038	44.520	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	265	PHE	0	-0.028	-0.014	41.681	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	266	LYS	1	0.836	0.903	46.986	-0.066	-0.066	0.000	0.000	0.000	0.000
234	A	267	LYS	1	0.847	0.914	49.320	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	268	ASP	-1	-0.826	-0.901	51.918	0.049	0.049	0.000	0.000	0.000	0.000
236	A	269	GLY	0	0.019	0.018	47.665	0.002	0.002	0.000	0.000	0.000	0.000
237	A	270	SER	0	-0.018	-0.031	43.403	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	271	THR	0	-0.060	-0.031	40.780	0.006	0.006	0.000	0.000	0.000	0.000
239	A	272	THR	0	0.001	-0.003	42.643	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	273	ALA	0	0.032	0.014	42.030	0.004	0.004	0.000	0.000	0.000	0.000
241	A	274	GLY	0	-0.007	-0.004	41.150	0.003	0.003	0.000	0.000	0.000	0.000
242	A	275	ASN	0	-0.018	-0.019	39.181	0.005	0.005	0.000	0.000	0.000	0.000
243	A	276	SER	0	0.011	-0.013	37.595	0.005	0.005	0.000	0.000	0.000	0.000
244	A	277	SER	0	-0.015	-0.025	33.605	0.002	0.002	0.000	0.000	0.000	0.000
245	A	278	GLN	0	-0.024	0.005	35.905	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	279	VAL	0	0.016	-0.003	36.227	0.003	0.003	0.000	0.000	0.000	0.000
247	A	280	SER	0	-0.023	-0.033	34.417	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	281	ASP	-1	-0.713	-0.810	35.244	0.057	0.057	0.000	0.000	0.000	0.000
249	A	282	GLY	0	0.002	-0.010	31.559	0.004	0.004	0.000	0.000	0.000	0.000
250	A	283	ALA	0	0.040	0.004	28.896	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	284	ALA	0	0.011	-0.012	23.797	0.009	0.009	0.000	0.000	0.000	0.000
252	A	285	ALA	0	0.004	0.007	22.969	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	286	ILE	0	0.003	-0.009	16.547	0.020	0.020	0.000	0.000	0.000	0.000
254	A	287	LEU	0	0.023	0.029	16.576	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	288	LEU	0	-0.030	-0.020	12.593	0.055	0.055	0.000	0.000	0.000	0.000
256	A	289	ALA	0	0.052	0.020	12.035	-0.033	-0.033	0.000	0.000	0.000	0.000
257	A	290	ARG	1	0.968	0.997	9.925	0.843	0.843	0.000	0.000	0.000	0.000
258	A	291	ARG	1	0.868	0.943	2.653	-0.309	0.510	1.389	-0.694	-1.513	-0.004
259	A	292	SER	0	0.049	0.010	7.903	0.052	0.052	0.000	0.000	0.000	0.000
260	A	293	LYS	1	0.831	0.918	9.837	0.416	0.416	0.000	0.000	0.000	0.000
261	A	294	ALA	0	0.014	0.000	9.872	0.068	0.068	0.000	0.000	0.000	0.000
262	A	295	GLU	-1	-0.891	-0.952	5.997	-1.352	-1.352	0.000	0.000	0.000	0.000
263	A	296	GLU	-1	-0.875	-0.906	10.938	-0.307	-0.307	0.000	0.000	0.000	0.000
264	A	297	LEU	0	-0.034	-0.029	14.145	0.048	0.048	0.000	0.000	0.000	0.000
265	A	298	GLY	0	-0.006	0.018	13.969	0.040	0.040	0.000	0.000	0.000	0.000
266	A	299	LEU	0	-0.038	-0.020	13.524	0.055	0.055	0.000	0.000	0.000	0.000
267	A	300	PRO	0	-0.033	-0.011	12.116	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	301	ILE	0	0.034	0.002	6.604	0.003	0.003	0.000	0.000	0.000	0.000
269	A	302	LEU	0	-0.056	-0.018	10.394	0.083	0.083	0.000	0.000	0.000	0.000
270	A	303	GLY	0	0.035	-0.005	9.965	0.093	0.093	0.000	0.000	0.000	0.000
271	A	304	VAL	0	-0.032	0.002	4.631	-0.219	-0.163	-0.001	-0.005	-0.049	0.000
272	A	305	LEU	0	-0.022	0.001	7.834	0.141	0.141	0.000	0.000	0.000	0.000
273	A	306	ARG	1	0.775	0.861	2.815	-8.480	-7.194	0.110	-0.632	-0.764	0.004
274	A	307	SER	0	-0.025	-0.032	9.529	-0.136	-0.136	0.000	0.000	0.000	0.000
275	A	308	TYR	0	0.007	-0.023	12.886	0.007	0.007	0.000	0.000	0.000	0.000
276	A	309	ALA	0	-0.019	0.008	16.423	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	310	VAL	0	0.002	-0.008	19.474	0.004	0.004	0.000	0.000	0.000	0.000
278	A	311	VAL	0	0.001	0.000	23.033	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	312	GLY	0	0.017	0.010	25.943	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	313	VAL	0	-0.049	-0.027	29.731	0.003	0.003	0.000	0.000	0.000	0.000
281	A	314	PRO	0	0.049	0.012	32.357	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	315	PRO	0	0.026	0.001	35.975	0.005	0.005	0.000	0.000	0.000	0.000
283	A	316	ASP	-1	-0.815	-0.889	37.029	0.071	0.071	0.000	0.000	0.000	0.000
284	A	317	ILE	0	0.016	0.018	36.457	0.001	0.001	0.000	0.000	0.000	0.000
285	A	318	MET	0	0.014	0.009	33.667	0.010	0.010	0.000	0.000	0.000	0.000
286	A	319	GLY	0	0.017	-0.008	32.320	0.008	0.008	0.000	0.000	0.000	0.000
287	A	320	ILE	0	0.031	-0.001	31.692	0.012	0.012	0.000	0.000	0.000	0.000
288	A	321	GLY	0	0.015	0.013	28.842	0.009	0.009	0.000	0.000	0.000	0.000
289	A	322	PRO	0	0.042	0.012	25.334	0.006	0.006	0.000	0.000	0.000	0.000
290	A	323	ALA	0	-0.006	-0.005	25.141	0.019	0.019	0.000	0.000	0.000	0.000
291	A	324	TYR	0	-0.021	-0.021	26.181	0.003	0.003	0.000	0.000	0.000	0.000
292	A	325	ALA	0	-0.014	0.001	22.767	0.003	0.003	0.000	0.000	0.000	0.000
293	A	326	ILE	0	0.015	0.000	20.418	0.023	0.023	0.000	0.000	0.000	0.000
294	A	327	PRO	0	0.025	0.013	19.746	0.037	0.037	0.000	0.000	0.000	0.000
295	A	328	VAL	0	0.010	0.015	19.512	0.017	0.017	0.000	0.000	0.000	0.000
296	A	329	ALA	0	0.023	0.001	16.776	0.010	0.010	0.000	0.000	0.000	0.000
297	A	330	LEU	0	0.008	0.027	15.119	0.064	0.064	0.000	0.000	0.000	0.000
298	A	331	GLN	0	0.066	0.045	14.820	0.034	0.034	0.000	0.000	0.000	0.000
299	A	332	LYS	1	0.834	0.909	14.196	-0.172	-0.172	0.000	0.000	0.000	0.000
300	A	333	ALA	0	-0.022	0.000	10.795	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	334	GLY	0	-0.014	0.009	10.427	0.200	0.200	0.000	0.000	0.000	0.000
302	A	335	LEU	0	-0.057	-0.030	11.232	0.045	0.045	0.000	0.000	0.000	0.000
303	A	336	THR	0	-0.024	-0.034	14.625	-0.122	-0.122	0.000	0.000	0.000	0.000
304	A	337	VAL	0	0.021	-0.012	17.880	0.048	0.048	0.000	0.000	0.000	0.000
305	A	338	SER	0	-0.074	-0.036	19.747	0.007	0.007	0.000	0.000	0.000	0.000
306	A	339	ASP	-1	-0.777	-0.864	14.670	0.661	0.661	0.000	0.000	0.000	0.000
307	A	340	VAL	0	-0.061	-0.015	15.412	0.104	0.104	0.000	0.000	0.000	0.000
308	A	341	ASP	-1	-0.827	-0.884	16.521	0.425	0.425	0.000	0.000	0.000	0.000
309	A	342	ILE	0	-0.022	-0.014	17.982	-0.067	-0.067	0.000	0.000	0.000	0.000
310	A	343	PHE	0	0.019	0.006	18.980	0.047	0.047	0.000	0.000	0.000	0.000
311	A	344	GLU	-1	-0.819	-0.919	20.853	0.218	0.218	0.000	0.000	0.000	0.000
312	A	345	ILE	0	-0.019	-0.015	22.639	0.000	0.000	0.000	0.000	0.000	0.000
313	A	346	ASN	0	-0.004	-0.012	25.267	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	347	GLU	-1	-0.799	-0.848	27.562	0.159	0.159	0.000	0.000	0.000	0.000
315	A	348	ALA	0	0.001	0.026	31.140	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	349	PHE	0	0.027	-0.013	33.181	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	350	ALA	0	0.042	0.025	34.562	0.007	0.007	0.000	0.000	0.000	0.000
318	A	351	SER	0	-0.006	-0.004	35.632	0.008	0.008	0.000	0.000	0.000	0.000
319	A	352	GLN	0	0.068	0.024	30.524	0.003	0.003	0.000	0.000	0.000	0.000
320	A	353	ALA	0	-0.008	0.013	30.933	0.009	0.009	0.000	0.000	0.000	0.000
321	A	354	ALA	0	0.026	0.011	31.243	0.012	0.012	0.000	0.000	0.000	0.000
322	A	355	TYR	0	0.039	0.014	32.641	0.006	0.006	0.000	0.000	0.000	0.000
323	A	356	CYS	0	-0.069	-0.031	28.475	0.004	0.004	0.000	0.000	0.000	0.000
324	A	357	VAL	0	0.027	0.017	28.344	0.013	0.013	0.000	0.000	0.000	0.000
325	A	358	GLU	-1	-0.811	-0.885	29.675	0.140	0.140	0.000	0.000	0.000	0.000
326	A	359	LYS	1	0.847	0.938	30.383	-0.128	-0.128	0.000	0.000	0.000	0.000
327	A	360	LEU	0	-0.023	-0.022	24.629	0.000	0.000	0.000	0.000	0.000	0.000
328	A	361	ARG	1	0.848	0.931	26.686	-0.145	-0.145	0.000	0.000	0.000	0.000
329	A	362	LEU	0	-0.005	0.006	23.731	0.014	0.014	0.000	0.000	0.000	0.000
330	A	363	PRO	0	0.031	0.015	24.477	-0.018	-0.018	0.000	0.000	0.000	0.000
331	A	364	PRO	0	0.046	0.019	26.426	0.013	0.013	0.000	0.000	0.000	0.000
332	A	365	GLU	-1	-0.896	-0.951	25.798	0.265	0.265	0.000	0.000	0.000	0.000
333	A	366	LYS	1	0.864	0.924	20.162	-0.420	-0.420	0.000	0.000	0.000	0.000
334	A	367	VAL	0	-0.032	-0.009	23.379	0.024	0.024	0.000	0.000	0.000	0.000
335	A	368	ASN	0	-0.026	-0.023	24.905	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	369	PRO	0	0.034	0.021	23.055	-0.025	-0.025	0.000	0.000	0.000	0.000
337	A	370	LEU	0	-0.060	-0.029	23.854	-0.015	-0.015	0.000	0.000	0.000	0.000
338	A	371	GLY	0	0.011	0.005	27.597	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	372	GLY	0	0.046	0.011	28.137	0.014	0.014	0.000	0.000	0.000	0.000
340	A	373	ALA	0	-0.015	0.004	29.592	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	374	VAL	0	-0.020	-0.003	31.516	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	375	ALA	0	-0.038	-0.025	33.236	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	376	LEU	0	-0.042	-0.030	28.310	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	377	GLY	0	0.014	0.020	32.340	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	378	HIS	0	-0.038	-0.010	29.862	0.013	0.013	0.000	0.000	0.000	0.000
346	A	379	PRO	0	0.020	0.025	30.253	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	380	LEU	0	-0.003	-0.020	30.400	0.005	0.005	0.000	0.000	0.000	0.000
348	A	381	GLY	0	0.020	0.005	28.851	0.009	0.009	0.000	0.000	0.000	0.000
349	A	382	CYS	0	-0.085	0.003	27.022	0.007	0.007	0.000	0.000	0.000	0.000
350	A	383	THR	0	0.016	-0.031	25.638	0.012	0.012	0.000	0.000	0.000	0.000
351	A	384	GLY	0	0.029	0.009	23.449	0.016	0.016	0.000	0.000	0.000	0.000
352	A	385	ALA	0	0.034	0.017	20.947	0.025	0.025	0.000	0.000	0.000	0.000
353	A	386	ARG	1	0.894	0.931	21.241	-0.175	-0.175	0.000	0.000	0.000	0.000
354	A	387	GLN	0	-0.032	-0.030	21.816	0.001	0.001	0.000	0.000	0.000	0.000
355	A	388	VAL	0	0.025	0.027	16.015	0.030	0.030	0.000	0.000	0.000	0.000
356	A	389	ILE	0	0.009	0.015	17.836	0.044	0.044	0.000	0.000	0.000	0.000
357	A	390	THR	0	-0.019	-0.016	19.896	0.011	0.011	0.000	0.000	0.000	0.000
358	A	391	LEU	0	-0.042	-0.010	16.092	0.015	0.015	0.000	0.000	0.000	0.000
359	A	392	LEU	0	0.019	-0.002	13.040	0.038	0.038	0.000	0.000	0.000	0.000
360	A	393	ASN	0	-0.021	-0.017	16.477	0.014	0.014	0.000	0.000	0.000	0.000
361	A	394	GLU	-1	-0.782	-0.871	19.065	0.283	0.283	0.000	0.000	0.000	0.000
362	A	395	LEU	0	-0.041	-0.033	13.844	0.003	0.003	0.000	0.000	0.000	0.000
363	A	396	LYS	1	0.981	0.985	15.252	-0.246	-0.246	0.000	0.000	0.000	0.000
364	A	397	ARG	1	0.795	0.892	16.221	-0.269	-0.269	0.000	0.000	0.000	0.000
365	A	398	ARG	1	0.778	0.870	17.578	-0.395	-0.395	0.000	0.000	0.000	0.000
366	A	399	GLY	0	0.016	0.029	15.264	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	400	LYS	1	0.835	0.919	13.859	-0.523	-0.523	0.000	0.000	0.000	0.000
368	A	401	ARG	1	0.894	0.926	6.133	-3.052	-3.052	0.000	0.000	0.000	0.000
369	A	402	ALA	0	-0.036	-0.021	10.681	-0.113	-0.113	0.000	0.000	0.000	0.000
370	A	403	TYR	0	0.058	0.039	8.103	0.130	0.130	0.000	0.000	0.000	0.000
371	A	404	GLY	0	0.020	0.008	13.004	-0.138	-0.138	0.000	0.000	0.000	0.000
372	A	405	VAL	0	-0.034	-0.012	15.062	0.039	0.039	0.000	0.000	0.000	0.000
373	A	406	VAL	0	0.015	0.025	17.727	-0.039	-0.039	0.000	0.000	0.000	0.000
374	A	407	SER	0	-0.038	-0.048	19.696	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	408	MET	0	0.004	0.009	22.497	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	409	CYS	0	-0.029	0.016	26.053	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	410	ILE	0	-0.030	-0.016	25.807	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	411	GLY	0	0.107	0.036	30.308	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	412	THR	0	-0.040	-0.039	33.197	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	413	GLY	0	0.012	0.023	33.520	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	414	MET	0	-0.007	-0.005	28.132	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	415	GLY	0	0.018	0.009	26.693	0.004	0.004	0.000	0.000	0.000	0.000
383	A	416	ALA	0	-0.011	0.010	22.073	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	417	ALA	0	-0.006	0.005	19.849	0.006	0.006	0.000	0.000	0.000	0.000
385	A	418	ALA	0	0.003	0.012	15.475	-0.017	-0.017	0.000	0.000	0.000	0.000
386	A	419	VAL	0	0.001	0.014	11.882	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	420	PHE	0	0.034	-0.003	11.007	0.005	0.005	0.000	0.000	0.000	0.000
388	A	421	GLU	-1	-0.779	-0.862	5.610	5.186	5.186	0.000	0.000	0.000	0.000
389	A	422	TYR	0	0.034	0.023	9.132	-0.063	-0.063	0.000	0.000	0.000	0.000
390	A	423	PRO	0	-0.010	0.000	7.019	0.194	0.194	0.000	0.000	0.000	0.000

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