FMO DATABASE

FMODB ID: 2262R

Calculation Name: 3KHD-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KHD

Chain ID: C

ChEMBL ID:

UniProt ID: C6KTA4

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	391
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6534665.486943
FMO2-HF: Nuclear repulsion	6381997.264461
FMO2-HF: Total energy	-152668.222482
FMO2-MP2: Total energy	-153099.851117

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(C:19:ALA)

Summations of interaction energy for fragment #1(C:19: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.
-11.52	-3.72	1.592	-4.423	-4.968	-0.031

Interaction energy analysis for fragmet #1(C:19:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / 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	C	21	GLY	0	0.046	0.016	3.057	-2.144	0.681	0.070	-1.452	-1.443	0.003
4	C	22	ALA	0	-0.020	-0.005	4.538	-0.745	-0.679	-0.001	-0.013	-0.052	0.000
5	C	23	SER	0	-0.002	-0.026	6.585	0.755	0.755	0.000	0.000	0.000	0.000
6	C	24	MET	0	0.007	-0.012	8.774	-0.100	-0.100	0.000	0.000	0.000	0.000
7	C	25	GLN	0	0.020	0.005	11.547	-0.073	-0.073	0.000	0.000	0.000	0.000
8	C	26	SER	0	0.000	-0.010	10.540	-0.126	-0.126	0.000	0.000	0.000	0.000
9	C	27	ALA	0	-0.010	-0.012	10.525	-0.062	-0.062	0.000	0.000	0.000	0.000
10	C	28	ALA	0	-0.025	-0.009	12.470	-0.086	-0.086	0.000	0.000	0.000	0.000
11	C	29	ASN	0	-0.061	-0.037	15.429	-0.102	-0.102	0.000	0.000	0.000	0.000
12	C	30	ILE	0	-0.046	0.006	12.494	-0.044	-0.044	0.000	0.000	0.000	0.000
13	C	31	THR	0	-0.010	-0.020	16.871	-0.030	-0.030	0.000	0.000	0.000	0.000
14	C	32	LEU	0	0.039	-0.010	20.292	0.005	0.005	0.000	0.000	0.000	0.000
15	C	33	ARG	1	0.830	0.874	23.038	-0.102	-0.102	0.000	0.000	0.000	0.000
16	C	34	GLN	0	0.050	0.051	15.958	-0.015	-0.015	0.000	0.000	0.000	0.000
17	C	35	ILE	0	-0.034	-0.004	17.001	-0.001	-0.001	0.000	0.000	0.000	0.000
18	C	36	LEU	0	-0.049	-0.023	20.708	-0.012	-0.012	0.000	0.000	0.000	0.000
19	C	37	GLU	-1	-0.830	-0.877	24.064	0.077	0.077	0.000	0.000	0.000	0.000
20	C	38	PRO	0	-0.028	-0.002	23.305	0.005	0.005	0.000	0.000	0.000	0.000
21	C	39	ASN	0	0.065	0.038	18.650	-0.013	-0.013	0.000	0.000	0.000	0.000
22	C	40	ASN	0	-0.030	-0.014	22.953	-0.005	-0.005	0.000	0.000	0.000	0.000
23	C	41	VAL	0	0.027	0.009	21.341	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	42	ASN	0	-0.006	-0.004	23.988	-0.010	-0.010	0.000	0.000	0.000	0.000
25	C	43	LEU	0	0.094	0.036	22.031	-0.006	-0.006	0.000	0.000	0.000	0.000
26	C	44	ARG	1	0.880	0.916	21.031	0.113	0.113	0.000	0.000	0.000	0.000
27	C	45	SER	0	-0.034	-0.028	20.447	-0.011	-0.011	0.000	0.000	0.000	0.000
28	C	46	LYS	1	0.762	0.900	16.696	0.145	0.145	0.000	0.000	0.000	0.000
29	C	47	LYS	1	0.876	0.933	13.662	0.122	0.122	0.000	0.000	0.000	0.000
30	C	48	THR	0	-0.039	-0.032	12.011	-0.072	-0.072	0.000	0.000	0.000	0.000
31	C	49	HIS	0	-0.062	-0.038	13.921	0.069	0.069	0.000	0.000	0.000	0.000
32	C	50	ILE	0	0.033	-0.009	16.212	-0.024	-0.024	0.000	0.000	0.000	0.000
33	C	51	VAL	0	-0.021	-0.009	18.197	0.014	0.014	0.000	0.000	0.000	0.000
34	C	52	CYS	0	0.005	0.003	20.597	0.004	0.004	0.000	0.000	0.000	0.000
35	C	53	THR	0	-0.014	-0.013	23.665	-0.005	-0.005	0.000	0.000	0.000	0.000
36	C	54	LEU	0	0.003	0.009	25.795	0.010	0.010	0.000	0.000	0.000	0.000
37	C	55	GLY	0	0.036	0.003	29.343	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	56	PRO	0	0.003	-0.014	32.127	0.001	0.001	0.000	0.000	0.000	0.000
39	C	57	ALA	0	0.000	0.016	31.656	0.003	0.003	0.000	0.000	0.000	0.000
40	C	58	CYS	0	-0.068	-0.026	29.938	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	59	LYS	1	0.865	0.924	32.672	0.043	0.043	0.000	0.000	0.000	0.000
42	C	60	SER	0	0.005	0.000	36.235	0.000	0.000	0.000	0.000	0.000	0.000
43	C	61	VAL	0	0.078	0.026	35.467	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	62	GLU	-1	-0.836	-0.911	35.606	-0.030	-0.030	0.000	0.000	0.000	0.000
45	C	63	THR	0	-0.010	-0.011	31.767	0.002	0.002	0.000	0.000	0.000	0.000
46	C	64	LEU	0	0.011	0.015	31.133	-0.003	-0.003	0.000	0.000	0.000	0.000
47	C	65	VAL	0	0.023	0.007	30.487	-0.005	-0.005	0.000	0.000	0.000	0.000
48	C	66	LYS	1	0.842	0.907	30.979	0.031	0.031	0.000	0.000	0.000	0.000
49	C	67	LEU	0	0.008	0.003	26.333	0.000	0.000	0.000	0.000	0.000	0.000
50	C	68	ILE	0	-0.033	-0.017	26.063	-0.006	-0.006	0.000	0.000	0.000	0.000
51	C	69	ASP	-1	-0.817	-0.873	26.603	-0.050	-0.050	0.000	0.000	0.000	0.000
52	C	70	ALA	0	-0.034	-0.011	25.152	0.004	0.004	0.000	0.000	0.000	0.000
53	C	71	GLY	0	-0.027	-0.004	22.184	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	72	MET	0	0.019	0.024	21.640	-0.013	-0.013	0.000	0.000	0.000	0.000
55	C	73	ASP	-1	-0.797	-0.876	20.074	-0.158	-0.158	0.000	0.000	0.000	0.000
56	C	74	ILE	0	-0.017	-0.016	19.267	0.002	0.002	0.000	0.000	0.000	0.000
57	C	75	CYS	0	-0.022	-0.012	23.018	0.006	0.006	0.000	0.000	0.000	0.000
58	C	76	ARG	1	0.827	0.885	22.451	0.132	0.132	0.000	0.000	0.000	0.000
59	C	77	PHE	0	-0.007	-0.013	25.443	0.011	0.011	0.000	0.000	0.000	0.000
60	C	78	ASN	0	0.042	0.027	27.186	-0.008	-0.008	0.000	0.000	0.000	0.000
61	C	79	PHE	0	0.056	0.022	28.587	0.008	0.008	0.000	0.000	0.000	0.000
62	C	80	SER	0	-0.049	-0.034	28.865	0.007	0.007	0.000	0.000	0.000	0.000
63	C	81	HIS	0	-0.019	-0.016	30.606	0.005	0.005	0.000	0.000	0.000	0.000
64	C	82	GLY	0	0.037	0.028	33.700	-0.002	-0.002	0.000	0.000	0.000	0.000
65	C	83	SER	0	-0.024	-0.040	36.595	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	84	HIS	0	0.020	-0.027	37.217	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	85	GLU	-1	-0.780	-0.873	38.625	-0.048	-0.048	0.000	0.000	0.000	0.000
68	C	86	ASP	-1	-0.875	-0.908	38.129	-0.047	-0.047	0.000	0.000	0.000	0.000
69	C	87	HIS	0	-0.022	-0.016	31.944	-0.002	-0.002	0.000	0.000	0.000	0.000
70	C	88	LYS	1	0.806	0.908	35.614	0.044	0.044	0.000	0.000	0.000	0.000
71	C	89	GLU	-1	-0.777	-0.863	38.209	-0.046	-0.046	0.000	0.000	0.000	0.000
72	C	90	MET	0	-0.039	-0.005	33.472	0.000	0.000	0.000	0.000	0.000	0.000
73	C	91	PHE	0	0.016	-0.003	31.153	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	92	ASN	0	-0.019	-0.024	34.792	0.001	0.001	0.000	0.000	0.000	0.000
75	C	93	ASN	0	-0.038	-0.026	36.492	0.003	0.003	0.000	0.000	0.000	0.000
76	C	94	VAL	0	0.026	0.004	30.971	0.002	0.002	0.000	0.000	0.000	0.000
77	C	95	LEU	0	-0.007	0.010	33.585	-0.002	-0.002	0.000	0.000	0.000	0.000
78	C	96	LYS	1	0.915	0.963	35.587	0.049	0.049	0.000	0.000	0.000	0.000
79	C	97	ALA	0	-0.018	-0.010	33.547	0.003	0.003	0.000	0.000	0.000	0.000
80	C	98	GLN	0	-0.018	-0.028	30.891	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	99	GLU	-1	-0.933	-0.954	33.755	-0.054	-0.054	0.000	0.000	0.000	0.000
82	C	100	LEU	0	-0.065	-0.026	36.255	0.003	0.003	0.000	0.000	0.000	0.000
83	C	101	ARG	1	0.768	0.855	31.716	0.048	0.048	0.000	0.000	0.000	0.000
84	C	102	PRO	0	0.073	0.047	33.216	-0.005	-0.005	0.000	0.000	0.000	0.000
85	C	103	ASN	0	-0.049	-0.038	30.710	-0.004	-0.004	0.000	0.000	0.000	0.000
86	C	104	CYS	0	-0.018	0.022	27.588	-0.009	-0.009	0.000	0.000	0.000	0.000
87	C	105	LEU	0	0.015	0.006	27.643	0.006	0.006	0.000	0.000	0.000	0.000
88	C	106	LEU	0	-0.020	-0.007	25.848	-0.008	-0.008	0.000	0.000	0.000	0.000
89	C	107	GLY	0	0.058	0.034	24.695	0.000	0.000	0.000	0.000	0.000	0.000
90	C	108	MET	0	-0.042	-0.011	25.552	-0.001	-0.001	0.000	0.000	0.000	0.000
91	C	109	LEU	0	0.019	0.004	21.158	-0.006	-0.006	0.000	0.000	0.000	0.000
92	C	110	LEU	0	0.009	0.000	25.318	0.009	0.009	0.000	0.000	0.000	0.000
93	C	111	ASP	-1	-0.819	-0.896	23.853	-0.152	-0.152	0.000	0.000	0.000	0.000
94	C	112	THR	0	-0.041	-0.020	26.191	0.012	0.012	0.000	0.000	0.000	0.000
95	C	113	LYS	1	0.833	0.890	27.567	0.070	0.070	0.000	0.000	0.000	0.000
96	C	216	GLU	-1	-0.773	-0.872	34.013	-0.076	-0.076	0.000	0.000	0.000	0.000
97	C	217	LYS	1	0.863	0.906	34.912	0.072	0.072	0.000	0.000	0.000	0.000
98	C	218	ASP	-1	-0.772	-0.873	30.948	-0.089	-0.089	0.000	0.000	0.000	0.000
99	C	219	LYS	1	0.846	0.905	33.631	0.074	0.074	0.000	0.000	0.000	0.000
100	C	220	ASN	0	0.000	-0.008	35.274	0.001	0.001	0.000	0.000	0.000	0.000
101	C	221	ASP	-1	-0.799	-0.875	33.594	-0.071	-0.071	0.000	0.000	0.000	0.000
102	C	222	ILE	0	-0.016	0.004	30.417	-0.004	-0.004	0.000	0.000	0.000	0.000
103	C	223	LEU	0	-0.048	-0.028	33.431	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	224	ASN	0	-0.027	-0.028	36.392	0.001	0.001	0.000	0.000	0.000	0.000
105	C	225	PHE	0	0.043	0.010	34.156	0.001	0.001	0.000	0.000	0.000	0.000
106	C	226	ALA	0	0.044	0.021	31.206	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	227	ILE	0	-0.041	-0.025	33.251	-0.002	-0.002	0.000	0.000	0.000	0.000
108	C	228	PRO	0	-0.065	-0.028	35.254	0.000	0.000	0.000	0.000	0.000	0.000
109	C	229	MET	0	-0.013	0.012	34.513	0.002	0.002	0.000	0.000	0.000	0.000
110	C	230	GLY	0	0.003	0.026	33.533	0.000	0.000	0.000	0.000	0.000	0.000
111	C	231	CYS	0	-0.057	-0.015	28.724	-0.003	-0.003	0.000	0.000	0.000	0.000
112	C	232	ASN	0	0.038	0.014	25.749	0.003	0.003	0.000	0.000	0.000	0.000
113	C	233	PHE	0	-0.027	-0.012	21.643	-0.010	-0.010	0.000	0.000	0.000	0.000
114	C	234	ILE	0	0.019	0.005	24.470	0.011	0.011	0.000	0.000	0.000	0.000
115	C	235	ALA	0	0.008	0.015	22.191	-0.012	-0.012	0.000	0.000	0.000	0.000
116	C	236	ALA	0	-0.009	0.008	23.355	0.013	0.013	0.000	0.000	0.000	0.000
117	C	237	SER	0	0.018	-0.009	23.248	-0.012	-0.012	0.000	0.000	0.000	0.000
118	C	238	PHE	0	-0.017	-0.008	23.819	0.004	0.004	0.000	0.000	0.000	0.000
119	C	239	ILE	0	-0.004	0.012	22.383	0.006	0.006	0.000	0.000	0.000	0.000
120	C	240	GLN	0	-0.018	-0.027	22.687	-0.002	-0.002	0.000	0.000	0.000	0.000
121	C	241	SER	0	-0.015	-0.037	24.199	0.000	0.000	0.000	0.000	0.000	0.000
122	C	242	ALA	0	0.005	-0.013	23.486	-0.007	-0.007	0.000	0.000	0.000	0.000
123	C	243	ASP	-1	-0.876	-0.938	24.785	-0.106	-0.106	0.000	0.000	0.000	0.000
124	C	244	ASP	-1	-0.790	-0.864	25.924	-0.117	-0.117	0.000	0.000	0.000	0.000
125	C	245	VAL	0	0.003	-0.014	22.603	0.003	0.003	0.000	0.000	0.000	0.000
126	C	246	ARG	1	0.850	0.912	26.074	0.127	0.127	0.000	0.000	0.000	0.000
127	C	247	LEU	0	0.015	0.019	29.136	0.006	0.006	0.000	0.000	0.000	0.000
128	C	248	ILE	0	0.026	0.002	27.492	0.006	0.006	0.000	0.000	0.000	0.000
129	C	249	ARG	1	0.845	0.929	25.423	0.147	0.147	0.000	0.000	0.000	0.000
130	C	250	ASN	0	-0.020	-0.025	30.000	0.002	0.002	0.000	0.000	0.000	0.000
131	C	251	LEU	0	-0.004	0.011	32.963	0.005	0.005	0.000	0.000	0.000	0.000
132	C	252	LEU	0	0.010	0.027	28.987	0.006	0.006	0.000	0.000	0.000	0.000
133	C	253	GLY	0	0.042	0.020	33.430	0.005	0.005	0.000	0.000	0.000	0.000
134	C	254	PRO	0	0.005	-0.013	34.183	-0.006	-0.006	0.000	0.000	0.000	0.000
135	C	255	ARG	1	0.913	0.957	35.677	0.075	0.075	0.000	0.000	0.000	0.000
136	C	256	GLY	0	0.050	0.022	33.005	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	257	ARG	1	0.783	0.885	30.714	0.100	0.100	0.000	0.000	0.000	0.000
138	C	258	HIS	0	0.039	0.022	29.321	-0.010	-0.010	0.000	0.000	0.000	0.000
139	C	259	ILE	0	0.020	0.045	27.541	-0.008	-0.008	0.000	0.000	0.000	0.000
140	C	260	LYS	1	0.826	0.909	22.481	0.176	0.176	0.000	0.000	0.000	0.000
141	C	261	ILE	0	0.013	-0.004	23.331	0.006	0.006	0.000	0.000	0.000	0.000
142	C	262	ILE	0	-0.026	-0.020	17.980	-0.014	-0.014	0.000	0.000	0.000	0.000
143	C	263	PRO	0	0.017	0.003	19.163	0.012	0.012	0.000	0.000	0.000	0.000
144	C	264	LYS	1	0.841	0.936	18.370	0.120	0.120	0.000	0.000	0.000	0.000
145	C	265	ILE	0	-0.034	-0.029	15.690	0.011	0.011	0.000	0.000	0.000	0.000
146	C	266	GLU	-1	-0.883	-0.953	18.305	-0.128	-0.128	0.000	0.000	0.000	0.000
147	C	267	ASN	0	0.018	0.010	20.928	0.005	0.005	0.000	0.000	0.000	0.000
148	C	268	ILE	0	-0.006	-0.006	19.329	-0.019	-0.019	0.000	0.000	0.000	0.000
149	C	269	GLU	-1	-0.860	-0.923	20.651	-0.112	-0.112	0.000	0.000	0.000	0.000
150	C	270	GLY	0	0.037	0.014	20.692	-0.005	-0.005	0.000	0.000	0.000	0.000
151	C	271	ILE	0	-0.061	-0.037	15.095	-0.025	-0.025	0.000	0.000	0.000	0.000
152	C	272	ILE	0	-0.018	0.007	17.183	-0.015	-0.015	0.000	0.000	0.000	0.000
153	C	273	HIS	0	-0.043	-0.024	19.771	-0.010	-0.010	0.000	0.000	0.000	0.000
154	C	274	PHE	0	0.049	0.031	12.093	-0.015	-0.015	0.000	0.000	0.000	0.000
155	C	275	ASP	-1	-0.801	-0.892	14.890	-0.305	-0.305	0.000	0.000	0.000	0.000
156	C	276	LYS	1	0.865	0.919	16.905	0.146	0.146	0.000	0.000	0.000	0.000
157	C	277	ILE	0	0.005	0.016	19.032	0.005	0.005	0.000	0.000	0.000	0.000
158	C	278	LEU	0	-0.005	0.004	12.621	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	279	ALA	0	-0.003	0.006	17.364	-0.007	-0.007	0.000	0.000	0.000	0.000
160	C	280	GLU	-1	-0.847	-0.905	19.448	-0.144	-0.144	0.000	0.000	0.000	0.000
161	C	281	SER	0	-0.055	-0.017	18.777	-0.003	-0.003	0.000	0.000	0.000	0.000
162	C	282	ASP	-1	-0.836	-0.905	19.898	-0.204	-0.204	0.000	0.000	0.000	0.000
163	C	283	GLY	0	0.025	0.000	15.874	-0.013	-0.013	0.000	0.000	0.000	0.000
164	C	284	ILE	0	-0.004	0.010	12.596	0.034	0.034	0.000	0.000	0.000	0.000
165	C	285	MET	0	-0.001	0.005	14.567	-0.033	-0.033	0.000	0.000	0.000	0.000
166	C	286	ILE	0	0.010	-0.006	11.255	0.026	0.026	0.000	0.000	0.000	0.000
167	C	287	ALA	0	0.049	0.022	14.732	-0.009	-0.009	0.000	0.000	0.000	0.000
168	C	288	ARG	1	0.811	0.850	12.792	0.134	0.134	0.000	0.000	0.000	0.000
169	C	289	GLY	0	-0.011	-0.011	16.155	0.016	0.016	0.000	0.000	0.000	0.000
170	C	290	ASP	-1	-0.835	-0.923	19.107	-0.138	-0.138	0.000	0.000	0.000	0.000
171	C	291	LEU	0	-0.008	-0.010	14.226	0.002	0.002	0.000	0.000	0.000	0.000
172	C	292	GLY	0	-0.012	0.014	18.644	0.008	0.008	0.000	0.000	0.000	0.000
173	C	293	MET	0	-0.058	-0.024	20.765	0.015	0.015	0.000	0.000	0.000	0.000
174	C	294	GLU	-1	-0.801	-0.899	22.054	-0.088	-0.088	0.000	0.000	0.000	0.000
175	C	295	ILE	0	-0.009	-0.002	21.009	-0.004	-0.004	0.000	0.000	0.000	0.000
176	C	296	SER	0	-0.053	-0.031	19.526	0.003	0.003	0.000	0.000	0.000	0.000
177	C	297	PRO	0	0.047	0.030	19.573	-0.011	-0.011	0.000	0.000	0.000	0.000
178	C	298	GLU	-1	-0.838	-0.923	17.608	0.004	0.004	0.000	0.000	0.000	0.000
179	C	299	LYS	1	0.823	0.898	14.286	0.026	0.026	0.000	0.000	0.000	0.000
180	C	300	VAL	0	0.053	0.033	14.425	-0.030	-0.030	0.000	0.000	0.000	0.000
181	C	301	PHE	0	0.004	-0.005	8.787	-0.038	-0.038	0.000	0.000	0.000	0.000
182	C	302	LEU	0	0.001	0.001	9.048	-0.098	-0.098	0.000	0.000	0.000	0.000
183	C	303	ALA	0	0.060	0.037	8.950	-0.079	-0.079	0.000	0.000	0.000	0.000
184	C	304	GLN	0	-0.014	-0.014	7.809	0.063	0.063	0.000	0.000	0.000	0.000
185	C	305	LYS	1	0.933	0.965	4.209	0.087	0.225	-0.001	-0.010	-0.128	0.000
186	C	306	LEU	0	-0.015	0.009	5.447	-0.156	-0.156	0.000	0.000	0.000	0.000
187	C	307	MET	0	0.016	0.006	7.822	-0.049	-0.049	0.000	0.000	0.000	0.000
188	C	308	ILE	0	0.037	0.035	4.797	0.013	0.052	-0.001	-0.001	-0.036	0.000
189	C	309	SER	0	0.002	0.001	3.714	-0.574	-0.201	0.017	-0.126	-0.265	-0.001
190	C	310	LYS	1	0.840	0.900	5.455	0.397	0.397	0.000	0.000	0.000	0.000
191	C	311	CYS	0	-0.077	-0.021	8.996	0.111	0.111	0.000	0.000	0.000	0.000
192	C	312	ASN	0	-0.048	-0.043	6.401	0.003	0.003	0.000	0.000	0.000	0.000
193	C	313	LEU	0	0.005	0.012	7.247	0.086	0.086	0.000	0.000	0.000	0.000
194	C	314	GLN	0	-0.003	0.004	9.751	0.122	0.122	0.000	0.000	0.000	0.000
195	C	315	GLY	0	0.010	0.000	11.957	0.068	0.068	0.000	0.000	0.000	0.000
196	C	316	LYS	1	0.730	0.860	13.536	0.334	0.334	0.000	0.000	0.000	0.000
197	C	317	PRO	0	0.000	0.020	12.470	-0.070	-0.070	0.000	0.000	0.000	0.000
198	C	318	ILE	0	0.021	0.006	8.739	0.034	0.034	0.000	0.000	0.000	0.000
199	C	319	ILE	0	0.005	-0.001	12.223	-0.008	-0.008	0.000	0.000	0.000	0.000
200	C	320	THR	0	0.007	-0.005	10.674	-0.003	-0.003	0.000	0.000	0.000	0.000
201	C	321	ALA	0	-0.012	-0.044	13.238	0.036	0.036	0.000	0.000	0.000	0.000
202	C	322	THR	0	-0.015	-0.004	13.962	0.036	0.036	0.000	0.000	0.000	0.000
203	C	323	GLN	0	-0.024	-0.018	16.764	-0.005	-0.005	0.000	0.000	0.000	0.000
204	C	324	MET	0	0.011	0.016	12.166	0.004	0.004	0.000	0.000	0.000	0.000
205	C	325	LEU	0	-0.025	-0.010	17.135	0.028	0.028	0.000	0.000	0.000	0.000
206	C	326	GLU	-1	-0.801	-0.887	20.165	-0.051	-0.051	0.000	0.000	0.000	0.000
207	C	327	SER	0	-0.017	0.000	22.875	0.003	0.003	0.000	0.000	0.000	0.000
208	C	328	MET	0	0.016	0.008	22.463	0.007	0.007	0.000	0.000	0.000	0.000
209	C	329	THR	0	-0.020	0.002	25.352	0.001	0.001	0.000	0.000	0.000	0.000
210	C	330	LYS	1	0.883	0.936	28.029	0.024	0.024	0.000	0.000	0.000	0.000
211	C	331	ASN	0	-0.022	0.000	27.321	0.003	0.003	0.000	0.000	0.000	0.000
212	C	332	PRO	0	0.012	0.015	27.580	-0.003	-0.003	0.000	0.000	0.000	0.000
213	C	333	ARG	1	0.958	0.966	24.921	-0.046	-0.046	0.000	0.000	0.000	0.000
214	C	334	PRO	0	0.037	0.031	20.470	0.000	0.000	0.000	0.000	0.000	0.000
215	C	335	THR	0	-0.043	-0.058	21.234	0.017	0.017	0.000	0.000	0.000	0.000
216	C	336	ARG	1	0.935	0.937	15.540	-0.210	-0.210	0.000	0.000	0.000	0.000
217	C	337	ALA	0	0.028	0.012	17.157	0.023	0.023	0.000	0.000	0.000	0.000
218	C	338	GLU	-1	-0.707	-0.829	15.864	0.009	0.009	0.000	0.000	0.000	0.000
219	C	339	VAL	0	-0.004	0.001	15.537	-0.018	-0.018	0.000	0.000	0.000	0.000
220	C	340	THR	0	-0.019	-0.015	12.064	0.001	0.001	0.000	0.000	0.000	0.000
221	C	341	ASP	-1	-0.762	-0.832	11.178	-0.064	-0.064	0.000	0.000	0.000	0.000
222	C	342	VAL	0	0.014	0.002	10.735	-0.067	-0.067	0.000	0.000	0.000	0.000
223	C	343	ALA	0	0.012	0.002	10.212	-0.087	-0.087	0.000	0.000	0.000	0.000
224	C	344	ASN	0	-0.024	-0.029	6.395	-0.031	-0.031	0.000	0.000	0.000	0.000
225	C	345	ALA	0	0.050	0.040	5.690	-0.318	-0.318	0.000	0.000	0.000	0.000
226	C	346	VAL	0	-0.006	-0.013	7.024	-0.324	-0.324	0.000	0.000	0.000	0.000
227	C	347	LEU	0	-0.046	-0.015	4.315	-0.249	-0.146	-0.001	-0.031	-0.071	0.000
228	C	348	ASP	-1	-0.828	-0.929	2.464	-6.208	-3.481	1.192	-1.953	-1.966	-0.021
229	C	349	GLY	0	-0.013	0.000	2.842	-2.636	-1.156	0.318	-0.837	-0.960	-0.012
230	C	350	THR	0	-0.026	0.002	5.338	0.297	0.346	-0.001	0.000	-0.047	0.000
231	C	351	ASP	-1	-0.814	-0.903	8.534	-0.665	-0.665	0.000	0.000	0.000	0.000
232	C	352	CYS	0	-0.029	-0.004	11.736	0.100	0.100	0.000	0.000	0.000	0.000
233	C	353	VAL	0	0.017	0.017	12.592	-0.053	-0.053	0.000	0.000	0.000	0.000
234	C	354	MET	0	-0.010	-0.001	15.102	0.029	0.029	0.000	0.000	0.000	0.000
235	C	355	LEU	0	-0.009	0.021	18.479	0.012	0.012	0.000	0.000	0.000	0.000
236	C	356	SER	0	0.002	0.004	21.297	-0.004	-0.004	0.000	0.000	0.000	0.000
237	C	357	GLY	0	0.021	0.004	23.858	0.005	0.005	0.000	0.000	0.000	0.000
238	C	358	GLU	-1	-0.840	-0.941	21.257	-0.077	-0.077	0.000	0.000	0.000	0.000
239	C	359	THR	0	-0.002	-0.025	24.682	0.004	0.004	0.000	0.000	0.000	0.000
240	C	360	ALA	0	-0.001	0.015	27.160	0.005	0.005	0.000	0.000	0.000	0.000
241	C	361	GLY	0	-0.006	-0.016	29.522	0.004	0.004	0.000	0.000	0.000	0.000
242	C	362	GLY	0	-0.024	-0.004	29.364	0.004	0.004	0.000	0.000	0.000	0.000
243	C	363	LYS	1	0.885	0.942	30.414	0.005	0.005	0.000	0.000	0.000	0.000
244	C	364	PHE	0	-0.020	-0.017	28.600	0.004	0.004	0.000	0.000	0.000	0.000
245	C	365	PRO	0	0.051	0.047	27.483	-0.002	-0.002	0.000	0.000	0.000	0.000
246	C	366	VAL	0	0.039	0.002	26.511	-0.006	-0.006	0.000	0.000	0.000	0.000
247	C	367	GLU	-1	-0.846	-0.936	26.319	-0.025	-0.025	0.000	0.000	0.000	0.000
248	C	368	ALA	0	0.014	0.008	23.376	0.005	0.005	0.000	0.000	0.000	0.000
249	C	369	VAL	0	-0.005	-0.004	21.794	-0.004	-0.004	0.000	0.000	0.000	0.000
250	C	370	THR	0	-0.032	-0.021	21.435	-0.004	-0.004	0.000	0.000	0.000	0.000
251	C	371	ILE	0	-0.028	-0.019	19.848	0.009	0.009	0.000	0.000	0.000	0.000
252	C	372	MET	0	0.014	0.013	16.182	0.009	0.009	0.000	0.000	0.000	0.000
253	C	373	SER	0	0.027	0.013	16.639	-0.015	-0.015	0.000	0.000	0.000	0.000
254	C	374	LYS	1	0.810	0.900	17.779	-0.063	-0.063	0.000	0.000	0.000	0.000
255	C	375	ILE	0	0.002	-0.005	13.286	0.025	0.025	0.000	0.000	0.000	0.000
256	C	376	CYS	0	-0.039	-0.016	12.791	0.018	0.018	0.000	0.000	0.000	0.000
257	C	377	LEU	0	0.011	0.009	13.042	0.009	0.009	0.000	0.000	0.000	0.000
258	C	378	GLU	-1	-0.876	-0.918	14.702	0.123	0.123	0.000	0.000	0.000	0.000
259	C	379	ALA	0	-0.006	-0.014	9.510	0.072	0.072	0.000	0.000	0.000	0.000
260	C	380	GLU	-1	-0.760	-0.881	9.965	-0.084	-0.084	0.000	0.000	0.000	0.000
261	C	381	ALA	0	-0.048	-0.015	11.472	0.002	0.002	0.000	0.000	0.000	0.000
262	C	382	CYS	0	-0.034	-0.011	9.633	0.033	0.033	0.000	0.000	0.000	0.000
263	C	383	ILE	0	-0.040	0.006	7.134	0.194	0.194	0.000	0.000	0.000	0.000
264	C	384	ASP	-1	-0.797	-0.855	8.454	0.244	0.244	0.000	0.000	0.000	0.000
265	C	385	TYR	0	0.060	0.007	9.236	-0.187	-0.187	0.000	0.000	0.000	0.000
266	C	386	LYS	1	0.898	0.956	11.300	-0.079	-0.079	0.000	0.000	0.000	0.000
267	C	387	LEU	0	0.020	0.003	6.915	-0.032	-0.032	0.000	0.000	0.000	0.000
268	C	388	LEU	0	-0.012	0.012	6.013	-0.181	-0.181	0.000	0.000	0.000	0.000
269	C	389	TYR	0	-0.045	-0.061	8.121	-0.157	-0.157	0.000	0.000	0.000	0.000
270	C	390	GLN	0	-0.003	-0.007	10.966	-0.012	-0.012	0.000	0.000	0.000	0.000
271	C	391	SER	0	-0.048	-0.034	6.372	0.052	0.052	0.000	0.000	0.000	0.000
272	C	392	LEU	0	-0.039	-0.012	6.917	-0.026	-0.026	0.000	0.000	0.000	0.000
273	C	393	VAL	0	-0.039	-0.022	9.542	0.069	0.069	0.000	0.000	0.000	0.000
274	C	394	ASN	0	-0.053	-0.032	11.047	0.050	0.050	0.000	0.000	0.000	0.000
275	C	395	ALA	0	-0.031	0.000	9.214	0.039	0.039	0.000	0.000	0.000	0.000
276	C	396	ILE	0	-0.061	-0.023	10.918	0.016	0.016	0.000	0.000	0.000	0.000
277	C	397	GLU	-1	-0.952	-0.968	13.341	-0.177	-0.177	0.000	0.000	0.000	0.000
278	C	398	THR	0	-0.006	-0.012	16.737	0.004	0.004	0.000	0.000	0.000	0.000
279	C	399	PRO	0	-0.030	0.000	19.571	0.007	0.007	0.000	0.000	0.000	0.000
280	C	400	ILE	0	0.049	0.032	18.105	-0.011	-0.011	0.000	0.000	0.000	0.000
281	C	401	SER	0	-0.011	-0.012	21.200	0.019	0.019	0.000	0.000	0.000	0.000
282	C	402	VAL	0	0.057	0.010	23.546	-0.005	-0.005	0.000	0.000	0.000	0.000
283	C	403	GLN	0	0.022	-0.006	24.595	0.007	0.007	0.000	0.000	0.000	0.000
284	C	404	GLU	-1	-0.798	-0.864	17.175	-0.296	-0.296	0.000	0.000	0.000	0.000
285	C	405	ALA	0	0.030	0.030	20.529	-0.013	-0.013	0.000	0.000	0.000	0.000
286	C	406	VAL	0	-0.007	-0.002	22.506	0.003	0.003	0.000	0.000	0.000	0.000
287	C	407	ALA	0	-0.001	-0.011	20.097	0.004	0.004	0.000	0.000	0.000	0.000
288	C	408	ARG	1	0.957	0.977	15.661	0.246	0.246	0.000	0.000	0.000	0.000
289	C	409	SER	0	0.020	0.014	19.397	0.009	0.009	0.000	0.000	0.000	0.000
290	C	410	ALA	0	0.005	0.000	21.896	0.012	0.012	0.000	0.000	0.000	0.000
291	C	411	VAL	0	-0.008	0.003	15.725	0.014	0.014	0.000	0.000	0.000	0.000
292	C	412	GLU	-1	-0.834	-0.880	18.583	-0.132	-0.132	0.000	0.000	0.000	0.000
293	C	413	THR	0	-0.048	-0.044	20.085	0.025	0.025	0.000	0.000	0.000	0.000
294	C	414	ALA	0	-0.007	-0.016	20.387	0.015	0.015	0.000	0.000	0.000	0.000
295	C	415	GLU	-1	-0.817	-0.885	16.532	-0.027	-0.027	0.000	0.000	0.000	0.000
296	C	416	SER	0	-0.038	-0.006	19.931	0.023	0.023	0.000	0.000	0.000	0.000
297	C	417	ILE	0	-0.072	-0.042	22.933	0.012	0.012	0.000	0.000	0.000	0.000
298	C	418	GLN	0	-0.088	-0.038	19.215	0.014	0.014	0.000	0.000	0.000	0.000
299	C	419	ALA	0	-0.016	0.009	23.314	0.004	0.004	0.000	0.000	0.000	0.000
300	C	420	SER	0	-0.002	-0.027	22.665	-0.004	-0.004	0.000	0.000	0.000	0.000
301	C	421	LEU	0	-0.080	-0.047	23.034	-0.009	-0.009	0.000	0.000	0.000	0.000
302	C	422	ILE	0	0.037	0.021	19.943	0.003	0.003	0.000	0.000	0.000	0.000
303	C	423	ILE	0	-0.017	-0.011	23.570	-0.009	-0.009	0.000	0.000	0.000	0.000
304	C	424	ALA	0	0.008	-0.002	23.596	0.002	0.002	0.000	0.000	0.000	0.000
305	C	425	LEU	0	-0.042	-0.012	25.701	0.001	0.001	0.000	0.000	0.000	0.000
306	C	426	THR	0	0.014	-0.004	25.106	-0.006	-0.006	0.000	0.000	0.000	0.000
307	C	427	GLU	-1	-0.743	-0.857	28.388	-0.093	-0.093	0.000	0.000	0.000	0.000
308	C	428	THR	0	0.002	0.002	27.481	-0.003	-0.003	0.000	0.000	0.000	0.000
309	C	429	GLY	0	0.059	0.019	24.670	-0.006	-0.006	0.000	0.000	0.000	0.000
310	C	430	TYR	0	-0.021	-0.005	22.631	-0.016	-0.016	0.000	0.000	0.000	0.000
311	C	431	THR	0	0.048	0.007	22.063	-0.017	-0.017	0.000	0.000	0.000	0.000
312	C	432	ALA	0	0.038	0.013	21.695	-0.009	-0.009	0.000	0.000	0.000	0.000
313	C	433	ARG	1	0.904	0.975	17.516	0.270	0.270	0.000	0.000	0.000	0.000
314	C	434	LEU	0	-0.019	-0.004	17.424	-0.035	-0.035	0.000	0.000	0.000	0.000
315	C	435	ILE	0	-0.019	-0.003	17.334	-0.021	-0.021	0.000	0.000	0.000	0.000
316	C	436	ALA	0	0.004	-0.005	15.307	-0.024	-0.024	0.000	0.000	0.000	0.000
317	C	437	LYS	1	0.844	0.929	12.661	0.293	0.293	0.000	0.000	0.000	0.000
318	C	438	TYR	0	-0.022	-0.042	11.626	-0.098	-0.098	0.000	0.000	0.000	0.000
319	C	439	LYS	1	0.784	0.887	8.365	1.040	1.040	0.000	0.000	0.000	0.000
320	C	440	PRO	0	0.057	0.029	12.824	0.012	0.012	0.000	0.000	0.000	0.000
321	C	441	SER	0	-0.008	-0.019	14.751	-0.026	-0.026	0.000	0.000	0.000	0.000
322	C	442	CYS	0	-0.031	-0.002	15.735	0.011	0.011	0.000	0.000	0.000	0.000
323	C	443	THR	0	-0.010	-0.007	18.082	-0.032	-0.032	0.000	0.000	0.000	0.000
324	C	444	ILE	0	0.024	0.023	16.742	0.012	0.012	0.000	0.000	0.000	0.000
325	C	445	LEU	0	-0.044	-0.029	20.980	0.002	0.002	0.000	0.000	0.000	0.000
326	C	446	ALA	0	0.013	0.014	23.341	0.004	0.004	0.000	0.000	0.000	0.000
327	C	447	LEU	0	-0.032	-0.020	25.213	0.009	0.009	0.000	0.000	0.000	0.000
328	C	448	SER	0	-0.011	-0.031	28.405	-0.002	-0.002	0.000	0.000	0.000	0.000
329	C	449	ALA	0	0.051	0.035	30.450	0.004	0.004	0.000	0.000	0.000	0.000
330	C	450	SER	0	-0.050	-0.015	30.341	0.005	0.005	0.000	0.000	0.000	0.000
331	C	451	ASP	-1	-0.777	-0.918	30.613	-0.097	-0.097	0.000	0.000	0.000	0.000
332	C	452	SER	0	-0.024	-0.019	29.817	-0.006	-0.006	0.000	0.000	0.000	0.000
333	C	453	THR	0	-0.015	-0.015	26.120	-0.011	-0.011	0.000	0.000	0.000	0.000
334	C	454	VAL	0	-0.044	-0.020	25.498	-0.014	-0.014	0.000	0.000	0.000	0.000
335	C	455	LYS	1	0.887	0.952	25.996	0.094	0.094	0.000	0.000	0.000	0.000
336	C	456	CYS	0	-0.058	-0.030	23.580	-0.009	-0.009	0.000	0.000	0.000	0.000
337	C	457	LEU	0	-0.010	-0.025	20.821	-0.020	-0.020	0.000	0.000	0.000	0.000
338	C	458	ASN	0	-0.028	-0.007	19.686	-0.020	-0.020	0.000	0.000	0.000	0.000
339	C	459	VAL	0	-0.015	0.000	16.645	-0.014	-0.014	0.000	0.000	0.000	0.000
340	C	460	HIS	0	-0.036	-0.021	14.354	-0.012	-0.012	0.000	0.000	0.000	0.000
341	C	461	ARG	1	0.932	0.967	10.015	0.535	0.535	0.000	0.000	0.000	0.000
342	C	462	GLY	0	-0.037	-0.036	14.452	-0.005	-0.005	0.000	0.000	0.000	0.000
343	C	463	VAL	0	-0.043	-0.008	16.383	0.029	0.029	0.000	0.000	0.000	0.000
344	C	464	THR	0	0.013	0.005	19.319	0.018	0.018	0.000	0.000	0.000	0.000
345	C	465	CYS	0	-0.016	-0.003	22.780	0.001	0.001	0.000	0.000	0.000	0.000
346	C	466	ILE	0	-0.020	-0.014	25.623	0.008	0.008	0.000	0.000	0.000	0.000
347	C	467	LYS	1	0.944	0.995	29.409	0.076	0.076	0.000	0.000	0.000	0.000
348	C	468	VAL	0	-0.029	-0.025	32.098	0.006	0.006	0.000	0.000	0.000	0.000
349	C	469	GLY	0	0.031	0.021	34.643	0.000	0.000	0.000	0.000	0.000	0.000
350	C	470	SER	0	0.002	0.002	37.178	-0.003	-0.003	0.000	0.000	0.000	0.000
351	C	471	PHE	0	0.048	-0.005	37.134	0.002	0.002	0.000	0.000	0.000	0.000
352	C	472	GLN	0	-0.050	-0.038	30.822	-0.002	-0.002	0.000	0.000	0.000	0.000
353	C	473	GLY	0	0.083	0.021	35.050	0.001	0.001	0.000	0.000	0.000	0.000
354	C	474	THR	0	-0.025	-0.034	35.630	0.001	0.001	0.000	0.000	0.000	0.000
355	C	475	ASP	-1	-0.816	-0.906	35.558	-0.051	-0.051	0.000	0.000	0.000	0.000
356	C	476	ILE	0	-0.080	-0.005	37.113	0.001	0.001	0.000	0.000	0.000	0.000
357	C	477	VAL	0	0.090	0.045	33.300	0.001	0.001	0.000	0.000	0.000	0.000
358	C	478	ILE	0	0.004	0.005	31.720	-0.001	-0.001	0.000	0.000	0.000	0.000
359	C	479	ARG	1	0.890	0.934	33.645	0.041	0.041	0.000	0.000	0.000	0.000
360	C	480	ASN	0	-0.017	-0.024	36.016	0.005	0.005	0.000	0.000	0.000	0.000
361	C	481	ALA	0	0.013	0.016	30.359	0.001	0.001	0.000	0.000	0.000	0.000
362	C	482	ILE	0	0.019	0.008	31.409	-0.001	-0.001	0.000	0.000	0.000	0.000
363	C	483	GLU	-1	-0.773	-0.847	32.679	-0.031	-0.031	0.000	0.000	0.000	0.000
364	C	484	ILE	0	0.011	-0.002	31.033	0.002	0.002	0.000	0.000	0.000	0.000
365	C	485	ALA	0	0.003	-0.003	28.304	0.000	0.000	0.000	0.000	0.000	0.000
366	C	486	LYS	1	0.825	0.899	29.680	0.034	0.034	0.000	0.000	0.000	0.000
367	C	487	GLN	0	-0.068	-0.049	32.206	0.003	0.003	0.000	0.000	0.000	0.000
368	C	488	ARG	1	0.835	0.933	24.968	0.090	0.090	0.000	0.000	0.000	0.000
369	C	489	ASN	0	-0.149	-0.178	27.954	0.002	0.002	0.000	0.000	0.000	0.000
370	C	490	MET	0	0.100	0.198	22.452	-0.002	-0.002	0.000	0.000	0.000	0.000
371	C	491	ALA	0	0.083	0.032	26.027	-0.009	-0.009	0.000	0.000	0.000	0.000
372	C	492	LYS	1	0.807	0.887	27.919	0.019	0.019	0.000	0.000	0.000	0.000
373	C	493	VAL	0	0.029	-0.003	31.065	-0.003	-0.003	0.000	0.000	0.000	0.000
374	C	494	GLY	0	0.004	0.006	33.654	0.004	0.004	0.000	0.000	0.000	0.000
375	C	495	ASP	-1	-0.761	-0.845	28.306	-0.026	-0.026	0.000	0.000	0.000	0.000
376	C	496	SER	0	0.017	-0.002	27.969	-0.001	-0.001	0.000	0.000	0.000	0.000
377	C	497	VAL	0	-0.028	-0.015	27.239	-0.005	-0.005	0.000	0.000	0.000	0.000
378	C	498	ILE	0	0.015	0.014	24.022	0.004	0.004	0.000	0.000	0.000	0.000
379	C	499	ALA	0	-0.037	-0.014	26.438	-0.008	-0.008	0.000	0.000	0.000	0.000
380	C	500	ILE	0	0.019	0.013	23.731	0.002	0.002	0.000	0.000	0.000	0.000
381	C	501	HIS	0	-0.018	-0.007	27.369	0.001	0.001	0.000	0.000	0.000	0.000
382	C	502	GLY	0	-0.019	-0.032	28.513	0.002	0.002	0.000	0.000	0.000	0.000
383	C	511	THR	0	0.037	0.006	31.661	0.001	0.001	0.000	0.000	0.000	0.000
384	C	512	ASN	0	-0.026	0.013	28.444	-0.011	-0.011	0.000	0.000	0.000	0.000
385	C	513	LEU	0	0.012	0.015	29.969	0.006	0.006	0.000	0.000	0.000	0.000
386	C	514	MET	0	0.033	0.010	26.052	-0.013	-0.013	0.000	0.000	0.000	0.000
387	C	515	LYS	1	0.883	0.961	29.378	0.065	0.065	0.000	0.000	0.000	0.000
388	C	516	VAL	0	0.046	0.025	28.529	-0.006	-0.006	0.000	0.000	0.000	0.000
389	C	517	VAL	0	-0.063	-0.024	30.963	0.006	0.006	0.000	0.000	0.000	0.000
390	C	518	GLN	0	0.065	0.039	31.752	-0.004	-0.004	0.000	0.000	0.000	0.000
391	C	519	ILE	0	-0.068	-0.025	29.375	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:19:ALA)