FMO DATABASE

FMODB ID: R97G8

Calculation Name: 3GWB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GWB

Chain ID: A

ChEMBL ID:

UniProt ID: Q4K4B6

Base Structure: X-ray

Registration Date: 2023-09-20

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	415
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6585904.681053
FMO2-HF: Nuclear repulsion	6430816.858829
FMO2-HF: Total energy	-155087.822224
FMO2-MP2: Total energy	-155539.203797

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-2.814	1.822	0.924	-1.789	-3.773	0.002

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.032

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	14	VAL	0	0.027	0.025	2.357	-2.413	0.039	0.673	-1.145	-1.980	0.003
4	A	15	GLN	0	0.022	0.021	4.608	1.079	1.230	-0.001	-0.018	-0.133	0.000
5	A	16	THR	0	-0.040	-0.043	8.423	0.045	0.045	0.000	0.000	0.000	0.000
6	A	17	TRP	0	-0.030	-0.019	11.263	0.023	0.023	0.000	0.000	0.000	0.000
7	A	18	SER	0	0.004	-0.009	15.094	0.003	0.003	0.000	0.000	0.000	0.000
8	A	19	THR	0	-0.040	-0.023	18.247	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	20	ALA	0	0.016	0.002	21.127	0.013	0.013	0.000	0.000	0.000	0.000
10	A	21	GLU	-1	-0.803	-0.880	24.483	-0.162	-0.162	0.000	0.000	0.000	0.000
11	A	22	GLY	0	-0.012	-0.005	22.410	0.013	0.013	0.000	0.000	0.000	0.000
12	A	23	ALA	0	0.008	0.026	19.856	0.001	0.001	0.000	0.000	0.000	0.000
13	A	24	LYS	1	0.868	0.944	14.869	0.195	0.195	0.000	0.000	0.000	0.000
14	A	25	VAL	0	0.018	0.014	13.291	0.011	0.011	0.000	0.000	0.000	0.000
15	A	26	LEU	0	-0.038	-0.002	8.482	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	27	PHE	0	-0.003	-0.007	8.582	0.070	0.070	0.000	0.000	0.000	0.000
17	A	28	VAL	0	0.029	0.015	3.152	-1.034	-0.439	0.058	-0.198	-0.455	-0.001
18	A	29	GLU	-1	-0.814	-0.897	5.729	-0.309	-0.309	0.000	0.000	0.000	0.000
19	A	30	ALA	0	-0.003	0.007	5.683	-0.439	-0.439	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.760	0.840	7.802	0.765	0.765	0.000	0.000	0.000	0.000
21	A	32	GLU	-1	-0.881	-0.925	8.204	-0.598	-0.598	0.000	0.000	0.000	0.000
22	A	33	LEU	0	-0.007	-0.009	11.779	0.086	0.086	0.000	0.000	0.000	0.000
23	A	34	PRO	0	0.001	0.024	14.226	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	35	MET	0	-0.025	-0.033	15.075	0.049	0.049	0.000	0.000	0.000	0.000
25	A	36	PHE	0	-0.036	-0.009	13.343	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	37	ASP	-1	-0.811	-0.911	12.298	-0.187	-0.187	0.000	0.000	0.000	0.000
27	A	38	LEU	0	-0.012	-0.004	12.922	-0.097	-0.097	0.000	0.000	0.000	0.000
28	A	39	ARG	1	0.941	0.969	13.880	0.167	0.167	0.000	0.000	0.000	0.000
29	A	40	LEU	0	0.009	0.012	15.598	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.040	-0.017	14.710	0.033	0.033	0.000	0.000	0.000	0.000
31	A	42	PHE	0	0.055	0.034	18.802	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	43	ALA	0	0.017	0.015	22.098	0.016	0.016	0.000	0.000	0.000	0.000
33	A	44	ALA	0	-0.001	-0.021	23.802	0.003	0.003	0.000	0.000	0.000	0.000
34	A	45	GLY	0	0.037	0.041	25.804	0.001	0.001	0.000	0.000	0.000	0.000
35	A	46	SER	0	0.045	0.012	26.878	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	47	SER	0	-0.063	-0.042	27.839	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	48	GLN	0	0.019	-0.002	28.349	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	49	ASP	-1	-0.762	-0.876	31.168	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	50	GLY	0	0.005	0.008	34.240	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	51	ASN	0	-0.048	-0.030	36.724	0.001	0.001	0.000	0.000	0.000	0.000
41	A	52	ALA	0	-0.033	-0.015	38.343	0.001	0.001	0.000	0.000	0.000	0.000
42	A	53	PRO	0	0.010	0.006	36.339	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	54	GLY	0	0.076	0.043	34.361	0.001	0.001	0.000	0.000	0.000	0.000
44	A	55	VAL	0	-0.055	-0.011	34.413	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	56	ALA	0	0.020	0.032	29.601	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	57	LEU	0	0.008	-0.001	29.699	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.026	-0.018	30.993	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	59	THR	0	-0.036	-0.045	30.846	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.029	-0.026	24.929	0.000	0.000	0.000	0.000	0.000	0.000
50	A	61	ALA	0	-0.003	-0.005	28.908	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	62	MET	0	-0.052	-0.010	31.000	0.001	0.001	0.000	0.000	0.000	0.000
52	A	63	LEU	0	-0.023	0.008	26.388	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	64	ASN	0	0.021	0.007	28.455	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.769	-0.848	30.486	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.019	-0.006	33.936	0.003	0.003	0.000	0.000	0.000	0.000
56	A	67	VAL	0	0.022	0.027	31.531	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	68	ALA	0	0.009	-0.007	34.966	0.005	0.005	0.000	0.000	0.000	0.000
58	A	69	GLY	0	-0.017	0.002	37.103	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	70	LYS	1	0.838	0.913	33.698	0.086	0.086	0.000	0.000	0.000	0.000
60	A	71	ASP	-1	-0.785	-0.889	36.696	-0.053	-0.053	0.000	0.000	0.000	0.000
61	A	72	VAL	0	0.030	0.018	33.559	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	73	GLY	0	-0.001	0.010	33.817	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	74	ALA	0	-0.012	-0.014	34.761	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.076	-0.027	29.897	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	76	ALA	0	-0.003	0.009	30.126	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	77	GLN	0	0.047	0.011	30.185	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	78	GLY	0	-0.029	-0.001	31.160	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	79	PHE	0	-0.021	-0.028	25.244	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.875	-0.944	27.100	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	81	GLY	0	-0.036	-0.016	28.920	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	82	LEU	0	-0.111	-0.050	26.216	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	83	GLY	0	-0.024	-0.009	25.279	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	84	ALA	0	-0.056	-0.027	22.533	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	85	ASP	-1	-0.821	-0.898	21.369	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	86	PHE	0	-0.002	-0.010	21.673	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.040	0.034	22.064	0.016	0.016	0.000	0.000	0.000	0.000
77	A	88	ASN	0	-0.072	-0.039	22.056	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	89	GLY	0	0.040	0.026	23.651	0.013	0.013	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.006	-0.004	24.358	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	91	TYR	0	0.020	0.010	21.681	0.007	0.007	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.866	0.936	25.807	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.739	-0.851	22.070	0.007	0.007	0.000	0.000	0.000	0.000
83	A	94	MET	0	-0.013	0.011	17.538	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	95	ALA	0	-0.017	-0.015	22.707	0.012	0.012	0.000	0.000	0.000	0.000
85	A	96	VAL	0	-0.021	-0.011	18.944	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	97	ALA	0	0.024	0.017	20.623	0.015	0.015	0.000	0.000	0.000	0.000
87	A	98	SER	0	-0.074	-0.048	17.769	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	99	LEU	0	0.013	0.008	18.212	0.020	0.020	0.000	0.000	0.000	0.000
89	A	100	ARG	1	0.825	0.912	16.442	0.095	0.095	0.000	0.000	0.000	0.000
90	A	101	SER	0	0.010	-0.008	17.782	0.039	0.039	0.000	0.000	0.000	0.000
91	A	102	LEU	0	0.033	0.019	18.149	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	103	SER	0	-0.028	-0.046	16.755	0.015	0.015	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.004	0.012	18.825	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	105	VAL	0	0.068	0.023	22.119	0.007	0.007	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.847	-0.917	23.776	-0.137	-0.137	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.797	0.903	23.712	0.150	0.150	0.000	0.000	0.000	0.000
97	A	108	ARG	1	0.835	0.897	18.636	0.313	0.313	0.000	0.000	0.000	0.000
98	A	109	GLU	-1	-0.803	-0.894	22.661	-0.240	-0.240	0.000	0.000	0.000	0.000
99	A	110	PRO	0	-0.078	-0.044	24.906	0.007	0.007	0.000	0.000	0.000	0.000
100	A	111	ALA	0	0.079	0.044	23.343	0.007	0.007	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.014	0.005	19.219	0.005	0.005	0.000	0.000	0.000	0.000
102	A	113	LYS	1	0.916	0.960	23.369	0.138	0.138	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.024	0.010	26.933	0.008	0.008	0.000	0.000	0.000	0.000
104	A	115	PHE	0	0.039	0.014	20.512	0.007	0.007	0.000	0.000	0.000	0.000
105	A	116	ALA	0	0.016	-0.002	24.733	0.006	0.006	0.000	0.000	0.000	0.000
106	A	117	GLU	-1	-0.918	-0.955	25.820	-0.090	-0.090	0.000	0.000	0.000	0.000
107	A	118	VAL	0	-0.002	-0.005	26.872	0.007	0.007	0.000	0.000	0.000	0.000
108	A	119	VAL	0	0.010	0.005	23.414	0.008	0.008	0.000	0.000	0.000	0.000
109	A	120	GLY	0	-0.005	0.013	26.698	0.004	0.004	0.000	0.000	0.000	0.000
110	A	121	LYS	1	0.824	0.894	28.571	0.117	0.117	0.000	0.000	0.000	0.000
111	A	122	PRO	0	0.050	0.050	30.407	0.004	0.004	0.000	0.000	0.000	0.000
112	A	123	THR	0	-0.044	-0.041	33.120	0.003	0.003	0.000	0.000	0.000	0.000
113	A	124	PHE	0	-0.043	-0.029	32.980	0.005	0.005	0.000	0.000	0.000	0.000
114	A	125	PRO	0	0.056	0.042	37.209	0.003	0.003	0.000	0.000	0.000	0.000
115	A	126	ALA	0	0.031	0.000	40.225	0.002	0.002	0.000	0.000	0.000	0.000
116	A	127	ASP	-1	-0.870	-0.937	42.523	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	128	SER	0	0.018	-0.007	37.534	0.002	0.002	0.000	0.000	0.000	0.000
118	A	129	LEU	0	-0.022	-0.010	38.440	0.002	0.002	0.000	0.000	0.000	0.000
119	A	130	ALA	0	-0.014	-0.009	39.916	0.003	0.003	0.000	0.000	0.000	0.000
120	A	131	ARG	1	0.799	0.870	35.585	0.035	0.035	0.000	0.000	0.000	0.000
121	A	132	ILE	0	0.021	0.004	34.445	0.003	0.003	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.824	0.889	38.129	0.026	0.026	0.000	0.000	0.000	0.000
123	A	134	ASN	0	-0.017	0.001	40.601	0.004	0.004	0.000	0.000	0.000	0.000
124	A	135	GLN	0	0.024	0.007	35.682	0.000	0.000	0.000	0.000	0.000	0.000
125	A	136	MET	0	-0.022	-0.005	35.268	0.001	0.001	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.024	-0.014	38.497	0.003	0.003	0.000	0.000	0.000	0.000
127	A	138	ALA	0	0.009	0.000	41.450	0.002	0.002	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.037	0.021	38.439	0.002	0.002	0.000	0.000	0.000	0.000
129	A	140	PHE	0	-0.005	-0.004	37.858	0.003	0.003	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.852	-0.900	41.205	0.006	0.006	0.000	0.000	0.000	0.000
131	A	142	TYR	0	0.028	0.010	39.970	0.001	0.001	0.000	0.000	0.000	0.000
132	A	143	GLN	0	-0.062	-0.039	36.666	0.004	0.004	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.768	0.871	40.174	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	145	GLN	0	-0.010	-0.013	42.914	0.000	0.000	0.000	0.000	0.000	0.000
135	A	146	ASN	0	-0.002	-0.018	36.936	0.004	0.004	0.000	0.000	0.000	0.000
136	A	147	PRO	0	0.042	0.010	40.451	0.001	0.001	0.000	0.000	0.000	0.000
137	A	148	GLY	0	0.031	0.024	37.127	0.002	0.002	0.000	0.000	0.000	0.000
138	A	149	LYN	0	0.027	0.029	34.973	0.003	0.003	0.000	0.000	0.000	0.000
139	A	150	LEU	0	-0.005	0.003	37.184	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	ALA	0	0.005	-0.001	38.538	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	152	SER	0	0.044	0.013	32.849	0.001	0.001	0.000	0.000	0.000	0.000
142	A	153	LEU	0	0.011	0.003	35.516	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	GLU	-1	-0.824	-0.888	37.194	0.023	0.023	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.011	-0.005	34.787	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	156	MET	0	0.006	0.004	30.315	0.003	0.003	0.000	0.000	0.000	0.000
146	A	157	LYS	1	0.887	0.931	34.883	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.777	0.870	38.074	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	159	LEU	0	-0.029	-0.010	31.853	0.000	0.000	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.030	-0.023	28.859	0.002	0.002	0.000	0.000	0.000	0.000
150	A	161	GLY	0	-0.017	-0.005	35.342	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	162	THR	0	-0.052	-0.031	38.704	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	HIS	0	0.017	0.008	29.688	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	164	PRO	0	0.021	0.001	31.226	0.001	0.001	0.000	0.000	0.000	0.000
154	A	165	TYR	0	0.023	0.009	25.494	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	ALA	0	0.003	0.016	31.148	0.004	0.004	0.000	0.000	0.000	0.000
156	A	167	HIS	0	-0.084	-0.041	33.496	0.006	0.006	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.021	0.017	33.410	0.002	0.002	0.000	0.000	0.000	0.000
158	A	169	SER	0	-0.002	-0.025	29.873	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	170	ASP	-1	-0.816	-0.910	31.935	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.022	0.003	34.237	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.814	-0.906	37.240	0.003	0.003	0.000	0.000	0.000	0.000
162	A	173	ALA	0	0.038	0.001	40.693	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.797	0.885	43.835	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	SER	0	-0.041	-0.036	39.507	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	176	ILE	0	0.038	0.022	37.288	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	177	PRO	0	-0.011	-0.004	41.299	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	178	PRO	0	-0.001	0.003	44.257	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	ILE	0	-0.022	0.020	38.303	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	180	THR	0	0.027	0.001	41.764	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	181	LEU	0	0.051	0.005	39.863	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	ALA	0	-0.006	0.005	39.596	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	183	GLN	0	0.053	0.041	38.920	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	184	LEU	0	0.034	0.028	35.377	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	185	LYS	1	0.912	0.963	34.797	0.047	0.047	0.000	0.000	0.000	0.000
175	A	186	ALA	0	-0.002	0.006	35.442	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	187	PHE	0	-0.013	-0.005	29.350	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	188	HIS	0	-0.052	-0.033	29.042	0.001	0.001	0.000	0.000	0.000	0.000
178	A	189	ALA	0	0.002	-0.004	30.583	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	190	LYS	1	0.827	0.929	31.377	0.039	0.039	0.000	0.000	0.000	0.000
180	A	191	ALA	0	-0.005	-0.009	28.126	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	192	TYR	0	0.041	0.017	25.449	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	193	ALA	0	0.015	0.019	26.709	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	194	ALA	0	0.015	-0.001	23.950	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	195	GLY	0	0.035	0.019	22.889	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	196	ASN	0	-0.090	-0.049	23.499	0.005	0.005	0.000	0.000	0.000	0.000
186	A	197	VAL	0	-0.038	-0.018	19.498	0.008	0.008	0.000	0.000	0.000	0.000
187	A	198	VAL	0	-0.019	-0.003	14.210	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	199	ILE	0	0.015	0.000	14.939	0.021	0.021	0.000	0.000	0.000	0.000
189	A	200	ALA	0	-0.013	-0.004	10.868	-0.059	-0.059	0.000	0.000	0.000	0.000
190	A	201	LEU	0	0.004	-0.008	10.655	0.100	0.100	0.000	0.000	0.000	0.000
191	A	202	VAL	0	-0.008	-0.005	6.799	-0.227	-0.227	0.000	0.000	0.000	0.000
192	A	203	GLY	0	0.047	0.024	9.213	0.230	0.230	0.000	0.000	0.000	0.000
193	A	204	ASP	-1	-0.793	-0.855	11.003	-0.532	-0.532	0.000	0.000	0.000	0.000
194	A	205	LEU	0	-0.064	-0.037	12.155	0.102	0.102	0.000	0.000	0.000	0.000
195	A	206	SER	0	-0.010	-0.041	11.749	-0.104	-0.104	0.000	0.000	0.000	0.000
196	A	207	ARG	1	0.840	0.897	11.338	0.649	0.649	0.000	0.000	0.000	0.000
197	A	208	SER	0	0.037	0.013	12.978	0.033	0.033	0.000	0.000	0.000	0.000
198	A	209	ASP	-1	-0.808	-0.854	15.721	-0.355	-0.355	0.000	0.000	0.000	0.000
199	A	210	ALA	0	0.026	0.012	12.919	0.042	0.042	0.000	0.000	0.000	0.000
200	A	211	GLU	-1	-0.864	-0.925	14.892	-0.415	-0.415	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.007	0.002	17.201	0.044	0.044	0.000	0.000	0.000	0.000
202	A	213	ILE	0	0.004	-0.001	17.228	0.036	0.036	0.000	0.000	0.000	0.000
203	A	214	ALA	0	0.011	0.004	16.218	0.033	0.033	0.000	0.000	0.000	0.000
204	A	215	ALA	0	0.000	-0.006	18.304	0.037	0.037	0.000	0.000	0.000	0.000
205	A	216	GLN	0	-0.023	-0.014	21.651	0.018	0.018	0.000	0.000	0.000	0.000
206	A	217	VAL	0	0.001	-0.007	20.279	0.025	0.025	0.000	0.000	0.000	0.000
207	A	218	SER	0	-0.004	-0.023	21.439	0.020	0.020	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.018	-0.012	23.277	0.020	0.020	0.000	0.000	0.000	0.000
209	A	220	ALA	0	-0.059	-0.021	25.986	0.017	0.017	0.000	0.000	0.000	0.000
210	A	221	LEU	0	-0.009	0.013	22.741	0.012	0.012	0.000	0.000	0.000	0.000
211	A	222	PRO	0	-0.003	-0.002	27.180	0.002	0.002	0.000	0.000	0.000	0.000
212	A	223	LYS	1	0.773	0.897	27.569	0.131	0.131	0.000	0.000	0.000	0.000
213	A	224	GLY	0	0.026	0.007	28.992	0.009	0.009	0.000	0.000	0.000	0.000
214	A	225	PRO	0	-0.012	-0.005	27.651	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	226	ALA	0	0.044	0.026	23.964	0.000	0.000	0.000	0.000	0.000	0.000
216	A	227	LEU	0	-0.085	-0.039	25.781	0.010	0.010	0.000	0.000	0.000	0.000
217	A	228	ALA	0	-0.019	-0.014	26.226	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.844	0.913	21.116	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	230	ILE	0	-0.036	-0.012	26.431	0.002	0.002	0.000	0.000	0.000	0.000
220	A	231	GLU	-1	-0.918	-0.953	27.883	0.005	0.005	0.000	0.000	0.000	0.000
221	A	232	GLN	0	0.000	-0.024	26.251	0.003	0.003	0.000	0.000	0.000	0.000
222	A	233	PRO	0	-0.047	0.001	29.748	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	234	ALA	0	0.000	-0.005	32.801	0.003	0.003	0.000	0.000	0.000	0.000
224	A	235	GLU	-1	-0.799	-0.904	33.463	0.059	0.059	0.000	0.000	0.000	0.000
225	A	236	PRO	0	-0.007	0.021	35.211	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.929	0.960	38.131	-0.027	-0.027	0.000	0.000	0.000	0.000
227	A	238	ALA	0	0.079	0.043	40.282	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	239	SER	0	-0.091	-0.063	41.161	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	240	ILE	0	0.056	0.031	41.972	0.002	0.002	0.000	0.000	0.000	0.000
230	A	241	GLY	0	-0.026	-0.012	43.592	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	242	HIS	0	0.018	0.020	44.256	0.004	0.004	0.000	0.000	0.000	0.000
232	A	243	ILE	0	-0.022	-0.005	42.438	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	244	GLU	-1	-0.771	-0.848	46.433	0.026	0.026	0.000	0.000	0.000	0.000
234	A	245	PHE	0	0.003	-0.008	45.974	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	246	PRO	0	0.015	0.010	48.556	0.002	0.002	0.000	0.000	0.000	0.000
236	A	247	SER	0	-0.032	-0.003	46.431	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	SER	0	0.020	-0.015	48.135	0.000	0.000	0.000	0.000	0.000	0.000
238	A	249	GLN	0	-0.069	-0.031	43.297	0.004	0.004	0.000	0.000	0.000	0.000
239	A	250	THR	0	0.051	0.026	43.961	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	251	SER	0	-0.033	0.003	39.158	0.005	0.005	0.000	0.000	0.000	0.000
241	A	252	LEU	0	0.003	-0.015	38.905	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	253	MET	0	-0.010	-0.006	33.533	0.003	0.003	0.000	0.000	0.000	0.000
243	A	254	LEU	0	0.000	0.000	35.162	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	255	ALA	0	0.015	0.000	32.282	0.005	0.005	0.000	0.000	0.000	0.000
245	A	256	GLN	0	0.037	0.001	31.625	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	257	LEU	0	0.019	0.016	30.216	0.005	0.005	0.000	0.000	0.000	0.000
247	A	258	GLY	0	0.016	0.014	26.818	0.003	0.003	0.000	0.000	0.000	0.000
248	A	259	ILE	0	-0.025	-0.009	20.642	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.752	-0.870	21.982	0.061	0.061	0.000	0.000	0.000	0.000
250	A	261	ARG	1	0.856	0.913	12.644	-0.238	-0.238	0.000	0.000	0.000	0.000
251	A	262	ASP	-1	-0.828	-0.916	16.822	0.072	0.072	0.000	0.000	0.000	0.000
252	A	263	ASP	-1	-0.847	-0.914	18.107	0.141	0.141	0.000	0.000	0.000	0.000
253	A	264	PRO	0	-0.003	-0.005	18.196	0.027	0.027	0.000	0.000	0.000	0.000
254	A	265	ASP	-1	-0.842	-0.898	18.733	0.188	0.188	0.000	0.000	0.000	0.000
255	A	266	TYR	0	0.032	0.018	14.479	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	267	ALA	0	0.030	0.022	15.290	0.005	0.005	0.000	0.000	0.000	0.000
257	A	268	ALA	0	0.017	0.006	17.165	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	269	VAL	0	0.004	-0.016	20.719	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	270	SER	0	-0.019	-0.013	18.167	-0.017	-0.017	0.000	0.000	0.000	0.000
260	A	271	LEU	0	0.012	0.012	19.563	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	272	GLY	0	0.042	-0.004	21.124	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	273	ASN	0	0.015	0.001	23.171	-0.032	-0.032	0.000	0.000	0.000	0.000
263	A	274	GLN	0	-0.027	-0.018	19.317	0.007	0.007	0.000	0.000	0.000	0.000
264	A	275	ILE	0	0.006	0.016	23.777	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.014	0.006	26.740	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	277	GLY	0	0.033	0.000	27.517	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.047	0.036	24.719	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	279	GLY	0	-0.021	-0.014	24.265	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	280	GLY	0	0.060	0.032	25.584	0.010	0.010	0.000	0.000	0.000	0.000
270	A	281	PHE	0	-0.018	-0.044	27.636	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	282	GLY	0	-0.001	0.006	29.154	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	283	THR	0	-0.007	0.027	27.005	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	284	ARG	1	0.837	0.886	29.619	-0.132	-0.132	0.000	0.000	0.000	0.000
274	A	285	LEU	0	0.022	-0.005	31.440	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	286	MET	0	-0.014	0.035	31.089	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	287	SER	0	0.010	0.005	33.672	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	288	GLU	-1	-0.823	-0.899	35.461	0.077	0.077	0.000	0.000	0.000	0.000
278	A	289	VAL	0	0.013	0.008	37.249	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	290	ARG	1	0.819	0.891	35.265	-0.089	-0.089	0.000	0.000	0.000	0.000
280	A	291	GLU	-1	-0.835	-0.894	35.553	0.082	0.082	0.000	0.000	0.000	0.000
281	A	292	LYS	1	0.821	0.898	37.994	-0.091	-0.091	0.000	0.000	0.000	0.000
282	A	293	ARG	1	0.794	0.879	40.874	-0.071	-0.071	0.000	0.000	0.000	0.000
283	A	294	GLY	0	0.000	0.018	41.754	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	295	LEU	0	-0.038	-0.017	42.007	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	296	THR	0	-0.043	-0.048	37.387	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	297	TYR	0	-0.011	-0.012	37.258	0.001	0.001	0.000	0.000	0.000	0.000
287	A	298	GLY	0	-0.004	-0.017	33.964	0.005	0.005	0.000	0.000	0.000	0.000
288	A	299	VAL	0	-0.031	-0.012	33.266	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	300	TYR	0	-0.008	0.003	28.315	0.007	0.007	0.000	0.000	0.000	0.000
290	A	301	SER	0	0.006	-0.019	27.482	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	302	GLY	0	0.029	0.024	24.894	0.015	0.015	0.000	0.000	0.000	0.000
292	A	303	PHE	0	0.008	0.010	22.411	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	304	THR	0	-0.039	-0.016	22.579	0.007	0.007	0.000	0.000	0.000	0.000
294	A	305	PRO	0	-0.009	0.001	19.644	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	306	MET	0	-0.046	0.000	20.648	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	307	GLN	0	0.027	0.012	21.500	0.009	0.009	0.000	0.000	0.000	0.000
297	A	308	ALA	0	0.027	0.036	22.458	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	309	ARG	1	0.819	0.870	24.955	-0.059	-0.059	0.000	0.000	0.000	0.000
299	A	310	GLY	0	0.041	0.039	24.985	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	311	PRO	0	-0.020	-0.008	26.081	0.004	0.004	0.000	0.000	0.000	0.000
301	A	312	PHE	0	-0.005	-0.008	26.455	0.009	0.009	0.000	0.000	0.000	0.000
302	A	313	MET	0	-0.013	-0.015	28.274	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	314	ILE	0	0.028	0.006	29.525	0.010	0.010	0.000	0.000	0.000	0.000
304	A	315	ASN	0	-0.058	-0.020	31.041	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	316	LEU	0	0.038	0.015	33.594	0.005	0.005	0.000	0.000	0.000	0.000
306	A	317	GLN	0	-0.020	-0.004	36.186	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	318	THR	0	0.015	0.019	39.349	0.003	0.003	0.000	0.000	0.000	0.000
308	A	319	ARG	1	0.913	0.931	42.543	-0.039	-0.039	0.000	0.000	0.000	0.000
309	A	320	ALA	0	0.064	0.036	46.196	0.001	0.001	0.000	0.000	0.000	0.000
310	A	321	GLU	-1	-0.725	-0.845	47.979	0.034	0.034	0.000	0.000	0.000	0.000
311	A	322	MET	0	0.010	0.008	46.269	0.001	0.001	0.000	0.000	0.000	0.000
312	A	323	SER	0	-0.020	0.014	44.952	0.003	0.003	0.000	0.000	0.000	0.000
313	A	324	GLU	-1	-0.820	-0.922	45.051	0.040	0.040	0.000	0.000	0.000	0.000
314	A	325	GLY	0	-0.028	-0.008	46.811	0.000	0.000	0.000	0.000	0.000	0.000
315	A	326	THR	0	-0.016	-0.036	40.985	0.003	0.003	0.000	0.000	0.000	0.000
316	A	327	LEU	0	0.006	0.008	40.297	0.004	0.004	0.000	0.000	0.000	0.000
317	A	328	LYS	1	0.883	0.948	41.190	-0.042	-0.042	0.000	0.000	0.000	0.000
318	A	329	LEU	0	0.054	0.037	40.279	0.003	0.003	0.000	0.000	0.000	0.000
319	A	330	VAL	0	0.012	0.004	35.953	0.005	0.005	0.000	0.000	0.000	0.000
320	A	331	GLN	0	-0.012	-0.013	37.255	0.003	0.003	0.000	0.000	0.000	0.000
321	A	332	ASP	-1	-0.893	-0.946	38.749	0.063	0.063	0.000	0.000	0.000	0.000
322	A	333	VAL	0	-0.038	-0.024	35.054	0.004	0.004	0.000	0.000	0.000	0.000
323	A	334	PHE	0	0.006	-0.002	31.319	0.006	0.006	0.000	0.000	0.000	0.000
324	A	335	ALA	0	0.017	0.002	34.910	0.004	0.004	0.000	0.000	0.000	0.000
325	A	336	GLU	-1	-0.816	-0.906	37.116	0.089	0.089	0.000	0.000	0.000	0.000
326	A	337	TYR	0	-0.075	-0.050	27.120	0.004	0.004	0.000	0.000	0.000	0.000
327	A	338	LEU	0	-0.007	0.013	31.116	0.007	0.007	0.000	0.000	0.000	0.000
328	A	339	LYS	1	0.883	0.944	33.654	-0.076	-0.076	0.000	0.000	0.000	0.000
329	A	340	ASN	0	-0.060	-0.050	35.924	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	341	GLY	0	0.021	0.027	31.632	0.004	0.004	0.000	0.000	0.000	0.000
331	A	342	PRO	0	-0.017	0.002	27.371	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	343	THR	0	-0.012	-0.045	30.210	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	344	GLN	0	0.015	-0.025	25.099	0.006	0.006	0.000	0.000	0.000	0.000
334	A	345	LYS	1	0.897	0.956	26.893	-0.137	-0.137	0.000	0.000	0.000	0.000
335	A	346	GLU	-1	-0.779	-0.842	27.134	0.145	0.145	0.000	0.000	0.000	0.000
336	A	347	LEU	0	0.020	0.017	23.176	0.013	0.013	0.000	0.000	0.000	0.000
337	A	348	ASP	-1	-0.817	-0.919	22.576	0.248	0.248	0.000	0.000	0.000	0.000
338	A	349	ASP	-1	-0.852	-0.907	22.374	0.196	0.196	0.000	0.000	0.000	0.000
339	A	350	ALA	0	0.041	0.028	22.003	0.019	0.019	0.000	0.000	0.000	0.000
340	A	351	LYS	1	0.779	0.872	18.681	-0.312	-0.312	0.000	0.000	0.000	0.000
341	A	352	ARG	1	0.873	0.935	17.476	-0.169	-0.169	0.000	0.000	0.000	0.000
342	A	353	GLU	-1	-0.960	-0.984	18.041	0.247	0.247	0.000	0.000	0.000	0.000
343	A	354	LEU	0	-0.031	-0.011	14.572	0.019	0.019	0.000	0.000	0.000	0.000
344	A	355	ALA	0	-0.024	-0.015	13.525	0.079	0.079	0.000	0.000	0.000	0.000
345	A	356	GLY	0	-0.025	-0.010	13.211	0.056	0.056	0.000	0.000	0.000	0.000
346	A	357	SER	0	-0.041	-0.029	14.632	-0.021	-0.021	0.000	0.000	0.000	0.000
347	A	358	PHE	0	-0.051	-0.024	8.254	0.062	0.062	0.000	0.000	0.000	0.000
348	A	359	PRO	0	0.039	0.026	9.830	0.191	0.191	0.000	0.000	0.000	0.000
349	A	360	LEU	0	-0.044	-0.048	5.160	0.092	0.092	0.000	0.000	0.000	0.000
350	A	361	SER	0	-0.013	0.003	4.468	0.455	0.716	-0.001	-0.031	-0.230	0.000
351	A	362	THR	0	-0.009	-0.010	5.974	-0.336	-0.336	0.000	0.000	0.000	0.000
352	A	363	ALA	0	-0.019	0.018	7.018	-0.124	-0.124	0.000	0.000	0.000	0.000
353	A	364	SER	0	-0.001	-0.032	8.150	-0.182	-0.182	0.000	0.000	0.000	0.000
354	A	365	ASN	0	0.025	-0.019	8.852	-0.052	-0.052	0.000	0.000	0.000	0.000
355	A	366	ALA	0	0.025	0.017	9.801	-0.036	-0.036	0.000	0.000	0.000	0.000
356	A	367	ASP	-1	-0.838	-0.882	9.536	0.264	0.264	0.000	0.000	0.000	0.000
357	A	368	ILE	0	0.012	0.003	4.246	0.010	0.159	-0.001	-0.013	-0.135	0.000
358	A	369	VAL	0	0.011	0.005	7.267	-0.110	-0.110	0.000	0.000	0.000	0.000
359	A	370	GLY	0	-0.007	-0.002	9.777	0.007	0.007	0.000	0.000	0.000	0.000
360	A	371	GLN	0	-0.017	-0.013	7.912	-0.018	-0.018	0.000	0.000	0.000	0.000
361	A	372	LEU	0	0.008	0.003	5.243	0.003	0.003	0.000	0.000	0.000	0.000
362	A	373	GLY	0	0.024	-0.003	8.931	0.004	0.004	0.000	0.000	0.000	0.000
363	A	374	ALA	0	-0.020	-0.007	12.093	0.010	0.010	0.000	0.000	0.000	0.000
364	A	375	MET	0	-0.028	-0.011	5.618	0.104	0.104	0.000	0.000	0.000	0.000
365	A	376	GLY	0	0.018	0.006	11.092	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	377	PHE	0	-0.048	-0.029	13.226	0.026	0.026	0.000	0.000	0.000	0.000
367	A	378	TYR	0	-0.072	-0.083	15.239	0.014	0.014	0.000	0.000	0.000	0.000
368	A	379	ASN	0	-0.057	-0.019	14.509	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	380	LEU	0	0.015	0.032	11.125	0.029	0.029	0.000	0.000	0.000	0.000
370	A	381	PRO	0	0.006	0.001	10.886	-0.079	-0.079	0.000	0.000	0.000	0.000
371	A	382	LEU	0	0.009	-0.012	6.844	0.089	0.089	0.000	0.000	0.000	0.000
372	A	383	SER	0	0.016	0.003	5.827	-0.435	-0.435	0.000	0.000	0.000	0.000
373	A	384	TYR	0	-0.010	-0.001	6.878	0.364	0.364	0.000	0.000	0.000	0.000
374	A	385	LEU	0	0.015	0.008	2.711	-0.671	-0.080	0.191	-0.230	-0.552	0.001
375	A	386	GLU	-1	-0.840	-0.937	4.037	1.182	1.619	0.005	-0.154	-0.288	-0.001
376	A	387	ASP	-1	-0.816	-0.879	6.726	0.247	0.247	0.000	0.000	0.000	0.000
377	A	388	PHE	0	-0.002	0.003	9.524	-0.152	-0.152	0.000	0.000	0.000	0.000
378	A	389	MET	0	-0.010	0.004	6.480	-0.219	-0.219	0.000	0.000	0.000	0.000
379	A	390	ARG	1	0.776	0.887	10.096	-0.787	-0.787	0.000	0.000	0.000	0.000
380	A	391	GLN	0	0.032	0.004	11.702	-0.093	-0.093	0.000	0.000	0.000	0.000
381	A	392	SER	0	-0.015	-0.021	14.107	-0.110	-0.110	0.000	0.000	0.000	0.000
382	A	393	GLN	0	-0.022	-0.026	13.704	-0.126	-0.126	0.000	0.000	0.000	0.000
383	A	394	GLU	-1	-0.877	-0.927	15.249	0.411	0.411	0.000	0.000	0.000	0.000
384	A	395	LEU	0	-0.074	-0.004	17.787	-0.049	-0.049	0.000	0.000	0.000	0.000
385	A	396	THR	0	0.003	-0.023	20.453	0.001	0.001	0.000	0.000	0.000	0.000
386	A	397	VAL	0	0.030	0.007	24.091	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	398	GLU	-1	-0.839	-0.898	27.425	0.160	0.160	0.000	0.000	0.000	0.000
388	A	399	GLN	0	0.021	0.015	22.099	0.010	0.010	0.000	0.000	0.000	0.000
389	A	400	VAL	0	0.028	0.024	22.897	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	401	LYS	1	0.836	0.926	25.283	-0.117	-0.117	0.000	0.000	0.000	0.000
391	A	402	ALA	0	-0.008	0.005	27.846	-0.010	-0.010	0.000	0.000	0.000	0.000
392	A	403	ALA	0	0.016	0.005	23.892	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	404	MET	0	-0.043	-0.003	25.956	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	405	ASN	0	-0.077	-0.064	27.698	-0.016	-0.016	0.000	0.000	0.000	0.000
395	A	406	LYS	1	0.797	0.888	24.493	-0.146	-0.146	0.000	0.000	0.000	0.000
396	A	407	HIS	1	0.784	0.884	23.801	-0.131	-0.131	0.000	0.000	0.000	0.000
397	A	408	LEU	0	0.001	0.025	28.012	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	409	ASN	0	-0.020	-0.033	31.107	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	410	VAL	0	0.035	0.021	34.903	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	411	ASP	-1	-0.876	-0.925	37.651	0.056	0.056	0.000	0.000	0.000	0.000
401	A	412	LYS	1	0.888	0.947	34.840	-0.066	-0.066	0.000	0.000	0.000	0.000
402	A	413	MET	0	-0.070	0.001	33.242	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	414	VAL	0	-0.026	0.006	36.925	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	415	ILE	0	-0.023	-0.023	37.559	0.004	0.004	0.000	0.000	0.000	0.000
405	A	416	VAL	0	-0.048	-0.021	39.255	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	417	SER	0	0.006	-0.005	40.081	0.003	0.003	0.000	0.000	0.000	0.000
407	A	418	ALA	0	-0.015	-0.014	42.169	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	419	GLY	0	0.018	0.006	43.847	0.002	0.002	0.000	0.000	0.000	0.000
409	A	420	PRO	0	-0.053	0.007	46.679	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	421	THR	0	-0.008	-0.045	50.305	0.002	0.002	0.000	0.000	0.000	0.000
411	A	422	VAL	0	-0.067	-0.038	51.212	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	423	ALA	0	-0.013	-0.003	53.892	0.001	0.001	0.000	0.000	0.000	0.000
413	A	424	GLN	0	0.011	0.009	52.344	0.000	0.000	0.000	0.000	0.000	0.000
414	A	425	LYS	1	0.857	0.920	52.338	-0.033	-0.033	0.000	0.000	0.000	0.000
415	A	426	PRO	0	-0.030	0.000	49.622	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)