FMO DATABASE

FMODB ID: GQM51

Calculation Name: 3KYH-C-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KYH

Chain ID: C

ChEMBL ID:

UniProt ID: O13297

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	391
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6314516.932611
FMO2-HF: Nuclear repulsion	6156221.102407
FMO2-HF: Total energy	-158295.830203
FMO2-MP2: Total energy	-158754.314668

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:10:ACE )

Summations of interaction energy for fragment #1(C:10:ACE )

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.
2.053	1.303	6.775	-3.449	-2.579	-0.009

Interaction energy analysis for fragmet #1(C:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / 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	C	12	GLU	-1	-0.906	-0.948	3.857	-0.771	-0.346	-0.001	-0.265	-0.160	0.001
4	C	13	ILE	0	-0.017	-0.011	7.014	0.264	0.264	0.000	0.000	0.000	0.000
5	C	14	PRO	0	-0.033	-0.026	8.030	0.083	0.083	0.000	0.000	0.000	0.000
6	C	15	GLY	0	-0.023	-0.001	10.847	0.039	0.039	0.000	0.000	0.000	0.000
7	C	16	LEU	0	0.006	-0.005	13.244	-0.054	-0.054	0.000	0.000	0.000	0.000
8	C	17	ILE	0	0.068	0.061	13.614	0.043	0.043	0.000	0.000	0.000	0.000
9	C	18	GLN	0	-0.014	-0.008	15.857	-0.027	-0.027	0.000	0.000	0.000	0.000
10	C	19	PRO	0	0.013	-0.010	19.436	0.003	0.003	0.000	0.000	0.000	0.000
11	C	20	GLY	0	0.078	0.076	21.103	0.006	0.006	0.000	0.000	0.000	0.000
12	C	21	ASN	0	0.047	0.007	22.496	0.006	0.006	0.000	0.000	0.000	0.000
13	C	22	VAL	0	0.030	0.012	23.158	0.007	0.007	0.000	0.000	0.000	0.000
14	C	23	THR	0	-0.006	-0.016	18.402	0.003	0.003	0.000	0.000	0.000	0.000
15	C	24	GLN	0	-0.050	-0.041	21.213	0.013	0.013	0.000	0.000	0.000	0.000
16	C	25	ASP	-1	-0.851	-0.929	24.038	0.015	0.015	0.000	0.000	0.000	0.000
17	C	26	LEU	0	-0.010	-0.005	20.457	0.007	0.007	0.000	0.000	0.000	0.000
18	C	27	LYS	1	0.831	0.928	17.694	-0.067	-0.067	0.000	0.000	0.000	0.000
19	C	28	MET	0	-0.013	-0.021	22.569	0.006	0.006	0.000	0.000	0.000	0.000
20	C	29	MET	0	-0.002	-0.006	24.864	0.003	0.003	0.000	0.000	0.000	0.000
21	C	30	VAL	0	0.020	0.006	20.492	0.004	0.004	0.000	0.000	0.000	0.000
22	C	31	CYS	0	-0.124	-0.002	23.770	0.005	0.005	0.000	0.000	0.000	0.000
23	C	32	LYS	1	0.934	0.957	25.957	-0.048	-0.048	0.000	0.000	0.000	0.000
24	C	33	LEU	0	0.030	0.045	23.744	0.001	0.001	0.000	0.000	0.000	0.000
25	C	34	LEU	0	0.041	0.019	21.784	0.003	0.003	0.000	0.000	0.000	0.000
26	C	35	ASN	0	-0.088	-0.043	26.511	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	36	SER	0	0.040	-0.005	26.508	0.000	0.000	0.000	0.000	0.000	0.000
28	C	37	PRO	0	0.045	0.001	26.135	0.004	0.004	0.000	0.000	0.000	0.000
29	C	38	LYS	1	0.919	0.968	23.242	-0.101	-0.101	0.000	0.000	0.000	0.000
30	C	39	PRO	0	0.045	0.027	20.762	0.001	0.001	0.000	0.000	0.000	0.000
31	C	40	THR	0	-0.015	-0.005	21.334	-0.003	-0.003	0.000	0.000	0.000	0.000
32	C	41	LYS	1	0.904	0.943	20.430	-0.082	-0.082	0.000	0.000	0.000	0.000
33	C	42	THR	0	0.011	-0.004	18.672	0.002	0.002	0.000	0.000	0.000	0.000
34	C	43	PHE	0	0.026	0.030	12.182	-0.006	-0.006	0.000	0.000	0.000	0.000
35	C	44	PRO	0	-0.087	-0.036	15.796	-0.008	-0.008	0.000	0.000	0.000	0.000
36	C	45	GLY	0	0.070	0.027	15.561	-0.009	-0.009	0.000	0.000	0.000	0.000
37	C	46	SER	0	0.048	0.036	16.596	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	47	GLN	0	0.008	-0.012	12.839	0.101	0.101	0.000	0.000	0.000	0.000
39	C	48	PRO	0	0.007	0.008	14.869	-0.033	-0.033	0.000	0.000	0.000	0.000
40	C	49	VAL	0	-0.041	-0.027	17.881	0.009	0.009	0.000	0.000	0.000	0.000
41	C	50	SER	0	-0.069	-0.062	19.993	0.027	0.027	0.000	0.000	0.000	0.000
42	C	51	PHE	0	0.002	0.010	20.932	-0.010	-0.010	0.000	0.000	0.000	0.000
43	C	52	GLN	0	0.049	0.042	23.233	-0.010	-0.010	0.000	0.000	0.000	0.000
44	C	53	HIS	0	0.074	0.033	26.757	0.002	0.002	0.000	0.000	0.000	0.000
45	C	54	SER	0	0.056	0.043	29.788	0.000	0.000	0.000	0.000	0.000	0.000
46	C	55	ASP	-1	-0.832	-0.943	26.788	0.129	0.129	0.000	0.000	0.000	0.000
47	C	56	VAL	0	-0.035	-0.004	29.180	0.000	0.000	0.000	0.000	0.000	0.000
48	C	57	GLU	-1	-0.871	-0.975	30.784	0.079	0.079	0.000	0.000	0.000	0.000
49	C	58	GLU	-1	-0.917	-0.952	31.504	0.089	0.089	0.000	0.000	0.000	0.000
50	C	59	LYS	1	0.780	0.891	28.353	-0.109	-0.109	0.000	0.000	0.000	0.000
51	C	60	LEU	0	-0.042	-0.020	27.020	0.002	0.002	0.000	0.000	0.000	0.000
52	C	61	LEU	0	0.069	0.061	29.565	-0.004	-0.004	0.000	0.000	0.000	0.000
53	C	62	ALA	0	0.036	0.029	33.055	-0.004	-0.004	0.000	0.000	0.000	0.000
54	C	63	HIS	0	-0.083	-0.046	30.078	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	64	ASP	-1	-0.806	-0.900	30.297	0.083	0.083	0.000	0.000	0.000	0.000
56	C	65	TYR	0	-0.006	-0.042	23.801	0.001	0.001	0.000	0.000	0.000	0.000
57	C	66	TYR	0	-0.059	-0.031	21.776	-0.009	-0.009	0.000	0.000	0.000	0.000
58	C	67	VAL	0	-0.011	0.000	20.378	0.009	0.009	0.000	0.000	0.000	0.000
59	C	68	CYS	0	-0.076	-0.007	16.342	0.006	0.006	0.000	0.000	0.000	0.000
60	C	69	GLU	-1	-0.693	-0.857	12.352	0.433	0.433	0.000	0.000	0.000	0.000
61	C	70	LYS	1	0.867	0.927	9.959	-0.689	-0.689	0.000	0.000	0.000	0.000
62	C	71	THR	0	-0.045	-0.032	8.016	-0.039	-0.039	0.000	0.000	0.000	0.000
63	C	72	ASP	-1	-0.944	-0.976	5.191	1.500	1.572	0.000	-0.007	-0.065	0.000
64	C	73	GLY	0	-0.015	0.001	2.900	-0.136	0.035	0.170	-0.145	-0.196	-0.001
65	C	74	LEU	0	-0.015	0.006	2.177	1.947	0.665	6.533	-3.165	-2.087	-0.009
66	C	75	ARG	1	0.742	0.818	3.437	-1.600	-1.913	0.071	0.206	0.036	0.000
67	C	76	VAL	0	0.010	0.017	6.971	-0.184	-0.184	0.000	0.000	0.000	0.000
68	C	77	LEU	0	-0.031	-0.005	9.005	-0.031	-0.031	0.000	0.000	0.000	0.000
69	C	78	MET	0	0.008	0.016	12.462	-0.034	-0.034	0.000	0.000	0.000	0.000
70	C	79	PHE	0	-0.029	-0.041	14.718	-0.004	-0.004	0.000	0.000	0.000	0.000
71	C	80	ILE	0	-0.034	-0.006	17.963	-0.018	-0.018	0.000	0.000	0.000	0.000
72	C	81	VAL	0	-0.006	-0.010	20.762	0.003	0.003	0.000	0.000	0.000	0.000
73	C	82	ILE	0	0.032	0.017	24.110	-0.007	-0.007	0.000	0.000	0.000	0.000
74	C	83	ASN	0	0.002	-0.004	26.431	-0.002	-0.002	0.000	0.000	0.000	0.000
75	C	84	PRO	0	0.021	0.009	28.067	-0.003	-0.003	0.000	0.000	0.000	0.000
76	C	85	VAL	0	-0.033	0.010	28.990	0.000	0.000	0.000	0.000	0.000	0.000
77	C	86	THR	0	-0.077	-0.063	29.874	-0.002	-0.002	0.000	0.000	0.000	0.000
78	C	87	GLY	0	-0.001	0.016	30.916	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	88	GLU	-1	-0.835	-0.914	26.395	-0.012	-0.012	0.000	0.000	0.000	0.000
80	C	89	GLN	0	-0.079	-0.043	23.356	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	90	GLY	0	0.019	0.014	21.931	-0.009	-0.009	0.000	0.000	0.000	0.000
82	C	91	CYS	0	-0.035	-0.015	15.754	0.018	0.018	0.000	0.000	0.000	0.000
83	C	92	PHE	0	0.014	-0.005	16.123	-0.021	-0.021	0.000	0.000	0.000	0.000
84	C	93	MET	0	-0.039	0.008	9.898	0.040	0.040	0.000	0.000	0.000	0.000
85	C	94	ILE	0	-0.012	0.016	12.632	-0.034	-0.034	0.000	0.000	0.000	0.000
86	C	95	ASP	-1	-0.744	-0.858	8.188	0.187	0.187	0.000	0.000	0.000	0.000
87	C	96	ARG	1	0.945	0.965	7.429	-0.905	-0.905	0.000	0.000	0.000	0.000
88	C	97	GLU	-1	-0.938	-0.941	10.336	0.070	0.070	0.000	0.000	0.000	0.000
89	C	98	ASN	0	0.017	-0.005	12.315	0.027	0.027	0.000	0.000	0.000	0.000
90	C	99	ASN	0	-0.009	-0.040	11.428	-0.050	-0.050	0.000	0.000	0.000	0.000
91	C	100	TYR	0	-0.027	-0.023	13.004	0.033	0.033	0.000	0.000	0.000	0.000
92	C	101	TYR	0	-0.008	-0.018	9.925	-0.067	-0.067	0.000	0.000	0.000	0.000
93	C	102	LEU	0	-0.035	-0.012	13.951	0.029	0.029	0.000	0.000	0.000	0.000
94	C	103	VAL	0	-0.003	-0.001	13.560	-0.024	-0.024	0.000	0.000	0.000	0.000
95	C	104	ASN	0	0.042	0.014	15.992	0.012	0.012	0.000	0.000	0.000	0.000
96	C	105	GLY	0	-0.021	-0.019	19.106	0.015	0.015	0.000	0.000	0.000	0.000
97	C	106	PHE	0	0.056	-0.005	15.573	0.002	0.002	0.000	0.000	0.000	0.000
98	C	107	ARG	1	0.974	1.005	21.167	0.021	0.021	0.000	0.000	0.000	0.000
99	C	108	PHE	0	0.002	0.002	17.752	0.006	0.006	0.000	0.000	0.000	0.000
100	C	109	PRO	0	0.027	0.021	23.761	0.000	0.000	0.000	0.000	0.000	0.000
101	C	110	ARG	1	0.913	0.944	27.345	-0.035	-0.035	0.000	0.000	0.000	0.000
102	C	111	LEU	0	-0.012	-0.021	29.500	-0.003	-0.003	0.000	0.000	0.000	0.000
103	C	112	PRO	0	-0.017	0.018	32.511	0.002	0.002	0.000	0.000	0.000	0.000
104	C	113	GLN	0	0.047	0.030	35.323	0.001	0.001	0.000	0.000	0.000	0.000
105	C	114	LYS	1	0.942	0.961	37.197	-0.024	-0.024	0.000	0.000	0.000	0.000
106	C	115	LYS	1	0.915	0.968	36.643	-0.010	-0.010	0.000	0.000	0.000	0.000
107	C	116	LYS	1	0.995	0.969	34.413	-0.020	-0.020	0.000	0.000	0.000	0.000
108	C	117	GLU	-1	-0.780	-0.858	34.140	0.004	0.004	0.000	0.000	0.000	0.000
109	C	118	GLU	-1	-0.973	-1.023	33.472	0.018	0.018	0.000	0.000	0.000	0.000
110	C	119	LEU	0	0.064	0.015	28.712	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	120	LEU	0	-0.095	-0.043	30.272	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	121	GLU	-1	-0.910	-0.927	31.775	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	122	THR	0	-0.102	-0.027	31.017	0.002	0.002	0.000	0.000	0.000	0.000
114	C	123	LEU	0	0.036	-0.003	26.797	0.000	0.000	0.000	0.000	0.000	0.000
115	C	124	GLN	0	-0.031	-0.008	23.602	0.010	0.010	0.000	0.000	0.000	0.000
116	C	125	ASP	-1	-0.901	-0.962	25.892	0.036	0.036	0.000	0.000	0.000	0.000
117	C	126	GLY	0	0.073	0.043	25.004	0.002	0.002	0.000	0.000	0.000	0.000
118	C	127	THR	0	-0.034	-0.032	20.908	0.002	0.002	0.000	0.000	0.000	0.000
119	C	128	LEU	0	-0.031	-0.004	17.320	0.000	0.000	0.000	0.000	0.000	0.000
120	C	129	LEU	0	0.069	0.005	16.252	0.001	0.001	0.000	0.000	0.000	0.000
121	C	130	ASP	-1	-0.798	-0.897	13.054	0.436	0.436	0.000	0.000	0.000	0.000
122	C	131	GLY	0	0.026	-0.003	11.207	-0.017	-0.017	0.000	0.000	0.000	0.000
123	C	132	GLU	-1	-0.884	-0.965	5.508	2.124	2.124	0.000	0.000	0.000	0.000
124	C	133	LEU	0	-0.032	-0.009	4.985	-0.222	-0.222	0.000	0.000	0.000	0.000
125	C	134	VAL	0	0.018	0.021	3.904	0.128	0.305	0.002	-0.073	-0.107	0.000
126	C	135	ILE	0	0.033	0.006	4.882	-0.303	-0.303	0.000	0.000	0.000	0.000
127	C	136	GLN	0	-0.032	-0.033	7.688	0.155	0.155	0.000	0.000	0.000	0.000
128	C	137	THR	0	0.052	0.046	11.307	-0.048	-0.048	0.000	0.000	0.000	0.000
129	C	138	ASN	0	-0.013	-0.006	14.330	0.039	0.039	0.000	0.000	0.000	0.000
130	C	139	PRO	0	0.042	0.011	17.765	-0.012	-0.012	0.000	0.000	0.000	0.000
131	C	140	MET	0	-0.013	0.000	20.052	-0.003	-0.003	0.000	0.000	0.000	0.000
132	C	141	THR	0	-0.047	-0.025	21.204	-0.003	-0.003	0.000	0.000	0.000	0.000
133	C	142	LYS	1	0.979	0.976	18.448	0.061	0.061	0.000	0.000	0.000	0.000
134	C	143	LEU	0	-0.026	-0.010	17.256	-0.017	-0.017	0.000	0.000	0.000	0.000
135	C	144	GLN	0	0.073	0.031	12.163	0.062	0.062	0.000	0.000	0.000	0.000
136	C	145	GLU	-1	-0.977	-0.975	12.162	-0.091	-0.091	0.000	0.000	0.000	0.000
137	C	146	LEU	0	0.032	0.020	6.906	0.053	0.053	0.000	0.000	0.000	0.000
138	C	147	ARG	1	0.907	0.942	8.365	-0.065	-0.065	0.000	0.000	0.000	0.000
139	C	148	TYR	0	-0.014	0.006	8.099	0.066	0.066	0.000	0.000	0.000	0.000
140	C	149	LEU	0	-0.018	-0.010	9.399	-0.087	-0.087	0.000	0.000	0.000	0.000
141	C	150	MET	0	-0.021	-0.003	11.647	0.052	0.052	0.000	0.000	0.000	0.000
142	C	151	PHE	0	0.036	-0.004	10.819	-0.035	-0.035	0.000	0.000	0.000	0.000
143	C	152	ASP	-1	-0.801	-0.861	16.067	0.157	0.157	0.000	0.000	0.000	0.000
144	C	153	CYS	0	-0.022	0.010	17.257	0.015	0.015	0.000	0.000	0.000	0.000
145	C	154	LEU	0	0.041	0.021	19.440	-0.011	-0.011	0.000	0.000	0.000	0.000
146	C	155	ALA	0	-0.056	-0.022	21.941	-0.013	-0.013	0.000	0.000	0.000	0.000
147	C	156	ILE	0	-0.004	0.003	22.762	0.006	0.006	0.000	0.000	0.000	0.000
148	C	157	ASN	0	0.037	-0.002	25.330	-0.008	-0.008	0.000	0.000	0.000	0.000
149	C	158	GLY	0	0.017	0.036	27.144	-0.003	-0.003	0.000	0.000	0.000	0.000
150	C	159	ARG	1	0.898	0.950	28.656	-0.068	-0.068	0.000	0.000	0.000	0.000
151	C	160	CYS	0	-0.016	0.018	26.654	0.010	0.010	0.000	0.000	0.000	0.000
152	C	161	LEU	0	-0.083	-0.026	25.285	-0.005	-0.005	0.000	0.000	0.000	0.000
153	C	162	THR	0	0.078	0.003	24.412	0.013	0.013	0.000	0.000	0.000	0.000
154	C	163	GLN	0	-0.003	-0.025	25.881	0.008	0.008	0.000	0.000	0.000	0.000
155	C	164	SER	0	-0.022	0.009	27.282	-0.007	-0.007	0.000	0.000	0.000	0.000
156	C	165	PRO	0	0.068	0.017	27.226	0.009	0.009	0.000	0.000	0.000	0.000
157	C	166	THR	0	0.080	0.052	22.664	0.002	0.002	0.000	0.000	0.000	0.000
158	C	167	SER	0	0.000	0.017	25.100	0.001	0.001	0.000	0.000	0.000	0.000
159	C	168	SER	0	-0.005	-0.023	26.759	-0.002	-0.002	0.000	0.000	0.000	0.000
160	C	169	ARG	1	0.731	0.860	21.882	-0.158	-0.158	0.000	0.000	0.000	0.000
161	C	170	LEU	0	0.012	-0.006	20.347	-0.001	-0.001	0.000	0.000	0.000	0.000
162	C	171	ALA	0	-0.034	-0.014	23.183	-0.005	-0.005	0.000	0.000	0.000	0.000
163	C	172	HIS	0	-0.030	-0.009	26.069	-0.003	-0.003	0.000	0.000	0.000	0.000
164	C	173	LEU	0	0.031	0.018	18.770	-0.007	-0.007	0.000	0.000	0.000	0.000
165	C	174	GLY	0	-0.030	-0.006	22.645	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	175	LYS	1	0.830	0.904	24.263	-0.087	-0.087	0.000	0.000	0.000	0.000
167	C	176	GLU	-1	-0.782	-0.918	25.872	0.065	0.065	0.000	0.000	0.000	0.000
168	C	177	PHE	0	0.012	0.013	17.754	-0.005	-0.005	0.000	0.000	0.000	0.000
169	C	178	PHE	0	0.021	0.023	18.122	-0.008	-0.008	0.000	0.000	0.000	0.000
170	C	179	LYS	1	0.874	0.949	22.208	-0.049	-0.049	0.000	0.000	0.000	0.000
171	C	180	PRO	0	-0.025	0.017	24.927	-0.007	-0.007	0.000	0.000	0.000	0.000
172	C	181	TYR	0	0.052	0.020	17.744	-0.007	-0.007	0.000	0.000	0.000	0.000
173	C	182	PHE	0	-0.055	-0.047	20.662	-0.009	-0.009	0.000	0.000	0.000	0.000
174	C	183	ASP	-1	-0.828	-0.941	23.898	0.029	0.029	0.000	0.000	0.000	0.000
175	C	184	LEU	0	-0.010	0.009	24.376	-0.006	-0.006	0.000	0.000	0.000	0.000
176	C	185	ARG	1	0.930	0.969	19.440	0.006	0.006	0.000	0.000	0.000	0.000
177	C	186	ALA	0	-0.067	-0.030	24.973	-0.005	-0.005	0.000	0.000	0.000	0.000
178	C	187	ALA	0	-0.044	-0.019	27.421	-0.003	-0.003	0.000	0.000	0.000	0.000
179	C	188	TYR	0	-0.063	-0.054	29.214	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	189	PRO	0	0.054	0.028	26.466	-0.001	-0.001	0.000	0.000	0.000	0.000
181	C	190	ASN	0	0.027	0.003	26.213	-0.003	-0.003	0.000	0.000	0.000	0.000
182	C	191	ARG	1	0.904	0.968	27.855	0.013	0.013	0.000	0.000	0.000	0.000
183	C	192	CYS	0	-0.045	-0.034	23.157	0.002	0.002	0.000	0.000	0.000	0.000
184	C	193	THR	0	0.076	0.048	22.129	0.002	0.002	0.000	0.000	0.000	0.000
185	C	194	THR	0	-0.083	-0.042	21.038	-0.009	-0.009	0.000	0.000	0.000	0.000
186	C	195	PHE	0	-0.022	0.002	18.577	0.000	0.000	0.000	0.000	0.000	0.000
187	C	196	PRO	0	0.015	0.016	14.245	-0.003	-0.003	0.000	0.000	0.000	0.000
188	C	197	PHE	0	0.051	0.014	11.627	-0.024	-0.024	0.000	0.000	0.000	0.000
189	C	198	LYS	1	0.905	0.979	13.671	-0.012	-0.012	0.000	0.000	0.000	0.000
190	C	199	ILE	0	0.038	0.012	13.217	0.022	0.022	0.000	0.000	0.000	0.000
191	C	200	SER	0	-0.078	-0.061	14.673	-0.031	-0.031	0.000	0.000	0.000	0.000
192	C	201	MET	0	0.022	0.014	15.142	0.031	0.031	0.000	0.000	0.000	0.000
193	C	202	LYS	1	0.918	0.975	11.520	-0.512	-0.512	0.000	0.000	0.000	0.000
194	C	203	HIS	0	-0.032	-0.024	14.888	-0.045	-0.045	0.000	0.000	0.000	0.000
195	C	204	MET	0	-0.090	-0.034	17.540	0.003	0.003	0.000	0.000	0.000	0.000
196	C	205	ASP	-1	-0.811	-0.894	20.673	0.110	0.110	0.000	0.000	0.000	0.000
197	C	206	PHE	0	-0.075	-0.034	23.094	0.011	0.011	0.000	0.000	0.000	0.000
198	C	207	SER	0	0.058	0.013	25.588	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	208	TYR	0	-0.007	0.014	26.489	0.001	0.001	0.000	0.000	0.000	0.000
200	C	209	GLN	0	0.012	-0.017	25.950	-0.004	-0.004	0.000	0.000	0.000	0.000
201	C	210	LEU	0	0.090	0.055	23.607	0.003	0.003	0.000	0.000	0.000	0.000
202	C	211	VAL	0	0.059	0.028	24.620	0.002	0.002	0.000	0.000	0.000	0.000
203	C	212	LYS	1	0.853	0.912	26.016	-0.079	-0.079	0.000	0.000	0.000	0.000
204	C	213	VAL	0	0.044	0.038	20.147	0.001	0.001	0.000	0.000	0.000	0.000
205	C	214	ALA	0	0.108	0.065	20.963	0.004	0.004	0.000	0.000	0.000	0.000
206	C	215	LYS	1	0.906	0.947	21.425	-0.081	-0.081	0.000	0.000	0.000	0.000
207	C	216	SER	0	-0.099	-0.056	19.872	-0.004	-0.004	0.000	0.000	0.000	0.000
208	C	217	LEU	0	0.010	0.016	16.062	0.004	0.004	0.000	0.000	0.000	0.000
209	C	218	ASP	-1	-0.822	-0.908	16.146	0.157	0.157	0.000	0.000	0.000	0.000
210	C	219	LYS	1	0.819	0.895	17.607	-0.087	-0.087	0.000	0.000	0.000	0.000
211	C	220	LEU	0	-0.027	-0.002	14.260	-0.015	-0.015	0.000	0.000	0.000	0.000
212	C	221	PRO	0	-0.054	-0.017	13.565	0.000	0.000	0.000	0.000	0.000	0.000
213	C	222	HIS	1	0.783	0.886	8.457	-0.382	-0.382	0.000	0.000	0.000	0.000
214	C	223	LEU	0	0.032	0.016	5.473	-0.100	-0.100	0.000	0.000	0.000	0.000
215	C	224	SER	0	0.005	-0.014	9.335	0.128	0.128	0.000	0.000	0.000	0.000
216	C	225	ASP	-1	-0.841	-0.891	10.341	0.592	0.592	0.000	0.000	0.000	0.000
217	C	226	GLY	0	0.052	0.028	12.264	-0.013	-0.013	0.000	0.000	0.000	0.000
218	C	227	LEU	0	-0.022	-0.014	15.258	0.017	0.017	0.000	0.000	0.000	0.000
219	C	228	ILE	0	-0.060	-0.023	14.653	0.018	0.018	0.000	0.000	0.000	0.000
220	C	229	PHE	0	0.089	0.031	17.224	-0.022	-0.022	0.000	0.000	0.000	0.000
221	C	230	THR	0	-0.045	-0.043	19.618	0.014	0.014	0.000	0.000	0.000	0.000
222	C	231	PRO	0	0.058	0.047	21.797	-0.013	-0.013	0.000	0.000	0.000	0.000
223	C	232	VAL	0	0.020	-0.011	25.391	0.001	0.001	0.000	0.000	0.000	0.000
224	C	233	LYS	1	0.849	0.905	27.005	-0.081	-0.081	0.000	0.000	0.000	0.000
225	C	234	ALA	0	0.026	0.046	26.366	-0.007	-0.007	0.000	0.000	0.000	0.000
226	C	235	PRO	0	-0.010	-0.011	26.808	0.004	0.004	0.000	0.000	0.000	0.000
227	C	236	TYR	0	0.049	0.026	16.723	0.004	0.004	0.000	0.000	0.000	0.000
228	C	237	THR	0	-0.058	-0.032	21.729	-0.008	-0.008	0.000	0.000	0.000	0.000
229	C	238	ALA	0	-0.008	-0.003	21.278	0.010	0.010	0.000	0.000	0.000	0.000
230	C	239	GLY	0	-0.005	0.002	19.914	0.012	0.012	0.000	0.000	0.000	0.000
231	C	240	GLY	0	-0.050	-0.032	18.948	-0.010	-0.010	0.000	0.000	0.000	0.000
232	C	241	LYS	1	0.942	0.963	18.489	-0.194	-0.194	0.000	0.000	0.000	0.000
233	C	242	ASP	-1	-0.824	-0.910	21.012	0.134	0.134	0.000	0.000	0.000	0.000
234	C	243	SER	0	-0.041	-0.024	22.996	0.006	0.006	0.000	0.000	0.000	0.000
235	C	244	LEU	0	0.050	0.050	24.892	-0.005	-0.005	0.000	0.000	0.000	0.000
236	C	245	LEU	0	0.000	0.027	17.092	0.005	0.005	0.000	0.000	0.000	0.000
237	C	246	LEU	0	0.027	0.021	20.527	0.013	0.013	0.000	0.000	0.000	0.000
238	C	247	LYS	1	0.866	0.923	14.611	-0.326	-0.326	0.000	0.000	0.000	0.000
239	C	248	TRP	0	-0.004	0.016	17.803	0.004	0.004	0.000	0.000	0.000	0.000
240	C	249	LYS	1	0.919	0.961	15.868	-0.232	-0.232	0.000	0.000	0.000	0.000
241	C	250	PRO	0	0.052	0.012	16.075	-0.022	-0.022	0.000	0.000	0.000	0.000
242	C	251	GLU	-1	-0.834	-0.898	19.298	0.132	0.132	0.000	0.000	0.000	0.000
243	C	252	GLN	0	0.001	-0.019	20.346	-0.016	-0.016	0.000	0.000	0.000	0.000
244	C	253	GLU	-1	-0.955	-0.986	13.648	0.331	0.331	0.000	0.000	0.000	0.000
245	C	254	ASN	0	-0.042	-0.026	17.611	-0.018	-0.018	0.000	0.000	0.000	0.000
246	C	255	THR	0	0.044	0.013	18.867	-0.018	-0.018	0.000	0.000	0.000	0.000
247	C	256	VAL	0	-0.022	-0.020	20.127	0.007	0.007	0.000	0.000	0.000	0.000
248	C	257	ASP	-1	-0.880	-0.925	20.980	0.038	0.038	0.000	0.000	0.000	0.000
249	C	258	PHE	0	-0.001	0.000	23.642	-0.001	-0.001	0.000	0.000	0.000	0.000
250	C	259	LYS	1	0.820	0.955	27.390	-0.010	-0.010	0.000	0.000	0.000	0.000
251	C	260	LEU	0	-0.017	-0.001	29.649	0.002	0.002	0.000	0.000	0.000	0.000
252	C	261	ILE	0	-0.034	-0.033	32.003	-0.004	-0.004	0.000	0.000	0.000	0.000
253	C	262	LEU	0	-0.004	-0.013	35.657	0.001	0.001	0.000	0.000	0.000	0.000
254	C	263	ASP	-1	-0.866	-0.920	38.670	0.013	0.013	0.000	0.000	0.000	0.000
255	C	264	ILE	0	0.039	-0.009	40.635	0.000	0.000	0.000	0.000	0.000	0.000
256	C	265	PRO	0	-0.071	-0.016	44.378	-0.001	-0.001	0.000	0.000	0.000	0.000
257	C	266	NME	0	0.017	0.005	45.822	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	283	ACE	0	-0.001	-0.012	49.758	0.000	0.000	0.000	0.000	0.000	0.000
259	C	284	TYR	0	-0.023	-0.029	44.934	0.000	0.000	0.000	0.000	0.000	0.000
260	C	285	ASP	-1	-0.927	-0.960	45.289	0.000	0.000	0.000	0.000	0.000	0.000
261	C	286	VAL	0	-0.039	-0.015	43.643	0.000	0.000	0.000	0.000	0.000	0.000
262	C	287	LYS	1	0.790	0.909	38.725	-0.009	-0.009	0.000	0.000	0.000	0.000
263	C	288	PRO	0	0.012	0.021	39.714	0.001	0.001	0.000	0.000	0.000	0.000
264	C	289	VAL	0	0.005	0.016	39.421	0.001	0.001	0.000	0.000	0.000	0.000
265	C	290	PHE	0	-0.012	-0.021	33.502	-0.001	-0.001	0.000	0.000	0.000	0.000
266	C	291	SER	0	0.019	0.028	34.906	0.002	0.002	0.000	0.000	0.000	0.000
267	C	292	LEU	0	-0.007	-0.015	29.885	-0.003	-0.003	0.000	0.000	0.000	0.000
268	C	293	TYR	0	-0.035	-0.025	32.466	0.003	0.003	0.000	0.000	0.000	0.000
269	C	294	VAL	0	-0.006	-0.005	28.882	0.000	0.000	0.000	0.000	0.000	0.000
270	C	295	TRP	0	-0.063	-0.001	25.986	-0.003	-0.003	0.000	0.000	0.000	0.000
271	C	296	GLN	0	0.015	0.006	29.878	0.007	0.007	0.000	0.000	0.000	0.000
272	C	297	GLY	0	-0.033	-0.015	31.924	-0.003	-0.003	0.000	0.000	0.000	0.000
273	C	298	GLY	0	0.063	0.007	31.204	0.000	0.000	0.000	0.000	0.000	0.000
274	C	299	ALA	0	-0.033	-0.018	32.902	-0.003	-0.003	0.000	0.000	0.000	0.000
275	C	300	ASP	-1	-0.773	-0.878	30.205	-0.002	-0.002	0.000	0.000	0.000	0.000
276	C	301	VAL	0	0.047	0.027	30.359	-0.002	-0.002	0.000	0.000	0.000	0.000
277	C	302	ASN	0	-0.072	-0.061	33.047	-0.003	-0.003	0.000	0.000	0.000	0.000
278	C	303	SER	0	-0.015	-0.019	35.717	0.000	0.000	0.000	0.000	0.000	0.000
279	C	304	ARG	1	0.981	0.974	32.513	0.008	0.008	0.000	0.000	0.000	0.000
280	C	305	LEU	0	-0.060	-0.015	36.289	-0.001	-0.001	0.000	0.000	0.000	0.000
281	C	306	LYS	1	0.941	0.982	39.003	0.002	0.002	0.000	0.000	0.000	0.000
282	C	307	HIS	0	-0.043	-0.014	35.697	0.001	0.001	0.000	0.000	0.000	0.000
283	C	308	PHE	0	-0.051	-0.029	37.068	0.000	0.000	0.000	0.000	0.000	0.000
284	C	309	ASP	-1	-0.923	-0.941	40.890	-0.011	-0.011	0.000	0.000	0.000	0.000
285	C	310	GLN	0	-0.068	-0.040	40.650	0.001	0.001	0.000	0.000	0.000	0.000
286	C	311	PRO	0	-0.094	-0.029	43.920	-0.001	-0.001	0.000	0.000	0.000	0.000
287	C	312	PHE	0	0.052	-0.018	40.921	-0.001	-0.001	0.000	0.000	0.000	0.000
288	C	313	ASP	-1	-0.816	-0.920	39.227	0.003	0.003	0.000	0.000	0.000	0.000
289	C	314	ARG	1	0.947	0.990	42.430	0.002	0.002	0.000	0.000	0.000	0.000
290	C	315	LYS	1	0.969	0.980	45.793	0.003	0.003	0.000	0.000	0.000	0.000
291	C	316	GLU	-1	-0.838	-0.902	40.623	-0.002	-0.002	0.000	0.000	0.000	0.000
292	C	317	PHE	0	0.006	-0.009	40.826	0.000	0.000	0.000	0.000	0.000	0.000
293	C	318	GLU	-1	-0.974	-0.977	42.740	0.007	0.007	0.000	0.000	0.000	0.000
294	C	319	ILE	0	-0.031	-0.008	40.384	0.001	0.001	0.000	0.000	0.000	0.000
295	C	320	LEU	0	-0.004	0.002	37.324	0.001	0.001	0.000	0.000	0.000	0.000
296	C	321	GLU	-1	-0.832	-0.897	38.046	0.018	0.018	0.000	0.000	0.000	0.000
297	C	322	ARG	1	0.839	0.897	38.367	-0.004	-0.004	0.000	0.000	0.000	0.000
298	C	323	THR	0	-0.124	-0.073	33.220	0.001	0.001	0.000	0.000	0.000	0.000
299	C	324	TYR	0	-0.018	-0.001	30.586	0.003	0.003	0.000	0.000	0.000	0.000
300	C	325	ARG	1	1.077	1.047	34.142	-0.035	-0.035	0.000	0.000	0.000	0.000
301	C	326	LYS	1	0.882	0.951	34.552	-0.019	-0.019	0.000	0.000	0.000	0.000
302	C	327	PHE	0	-0.053	-0.045	30.671	0.001	0.001	0.000	0.000	0.000	0.000
303	C	328	ALA	0	-0.008	0.017	32.146	0.000	0.000	0.000	0.000	0.000	0.000
304	C	329	GLU	-1	-0.782	-0.905	34.268	0.021	0.021	0.000	0.000	0.000	0.000
305	C	330	LEU	0	-0.051	-0.012	28.805	0.002	0.002	0.000	0.000	0.000	0.000
306	C	331	SER	0	0.029	-0.005	31.918	0.002	0.002	0.000	0.000	0.000	0.000
307	C	332	VAL	0	-0.025	0.007	32.552	0.000	0.000	0.000	0.000	0.000	0.000
308	C	333	SER	0	0.039	0.024	33.584	-0.002	-0.002	0.000	0.000	0.000	0.000
309	C	334	ASP	-1	-0.799	-0.937	36.014	0.007	0.007	0.000	0.000	0.000	0.000
310	C	335	GLU	-1	-1.017	-0.985	34.845	0.004	0.004	0.000	0.000	0.000	0.000
311	C	336	GLU	-1	-0.915	-0.970	31.155	0.019	0.019	0.000	0.000	0.000	0.000
312	C	337	TRP	0	-0.031	-0.019	33.780	-0.001	-0.001	0.000	0.000	0.000	0.000
313	C	338	GLN	0	-0.007	-0.027	36.445	-0.002	-0.002	0.000	0.000	0.000	0.000
314	C	339	ASN	0	0.031	0.019	31.715	-0.005	-0.005	0.000	0.000	0.000	0.000
315	C	340	LEU	0	-0.040	-0.009	30.574	-0.002	-0.002	0.000	0.000	0.000	0.000
316	C	341	LYS	1	0.923	0.970	33.455	0.001	0.001	0.000	0.000	0.000	0.000
317	C	342	ASN	0	-0.024	-0.010	34.749	0.000	0.000	0.000	0.000	0.000	0.000
318	C	343	LEU	0	-0.019	0.014	30.329	-0.003	-0.003	0.000	0.000	0.000	0.000
319	C	344	GLU	-1	-0.906	-0.958	33.473	-0.015	-0.015	0.000	0.000	0.000	0.000
320	C	345	GLN	0	0.015	-0.006	29.115	-0.004	-0.004	0.000	0.000	0.000	0.000
321	C	346	PRO	0	-0.029	-0.006	33.983	0.003	0.003	0.000	0.000	0.000	0.000
322	C	347	LEU	0	0.077	0.011	31.476	0.000	0.000	0.000	0.000	0.000	0.000
323	C	348	ASN	0	-0.055	-0.013	33.624	0.003	0.003	0.000	0.000	0.000	0.000
324	C	349	GLY	0	0.100	-0.016	33.360	0.000	0.000	0.000	0.000	0.000	0.000
325	C	350	ARG	1	0.850	0.985	27.385	0.007	0.007	0.000	0.000	0.000	0.000
326	C	351	ILE	0	0.000	0.004	25.046	0.004	0.004	0.000	0.000	0.000	0.000
327	C	352	VAL	0	-0.026	-0.032	25.297	-0.006	-0.006	0.000	0.000	0.000	0.000
328	C	353	GLU	-1	-0.883	-0.939	18.798	0.068	0.068	0.000	0.000	0.000	0.000
329	C	354	CYS	0	-0.060	-0.015	22.504	-0.002	-0.002	0.000	0.000	0.000	0.000
330	C	355	ALA	0	0.074	0.055	21.954	0.004	0.004	0.000	0.000	0.000	0.000
331	C	356	LYS	1	0.802	0.898	23.903	-0.068	-0.068	0.000	0.000	0.000	0.000
332	C	357	ASN	0	0.105	0.049	27.201	0.012	0.012	0.000	0.000	0.000	0.000
333	C	358	GLN	0	0.022	0.008	27.841	-0.010	-0.010	0.000	0.000	0.000	0.000
334	C	359	GLU	-1	-0.995	-0.974	29.632	0.048	0.048	0.000	0.000	0.000	0.000
335	C	360	THR	0	-0.019	-0.019	31.742	-0.003	-0.003	0.000	0.000	0.000	0.000
336	C	361	GLY	0	-0.057	-0.028	31.949	-0.003	-0.003	0.000	0.000	0.000	0.000
337	C	362	ALA	0	0.039	0.024	32.370	0.001	0.001	0.000	0.000	0.000	0.000
338	C	363	TRP	0	-0.002	-0.025	26.911	0.006	0.006	0.000	0.000	0.000	0.000
339	C	364	GLU	-1	-0.842	-0.904	27.382	0.041	0.041	0.000	0.000	0.000	0.000
340	C	365	MET	0	-0.031	-0.021	24.900	0.005	0.005	0.000	0.000	0.000	0.000
341	C	366	LEU	0	0.014	0.000	20.447	-0.003	-0.003	0.000	0.000	0.000	0.000
342	C	367	ARG	1	0.909	0.955	16.407	-0.060	-0.060	0.000	0.000	0.000	0.000
343	C	368	PHE	0	0.035	0.005	22.205	0.007	0.007	0.000	0.000	0.000	0.000
344	C	369	ARG	1	0.867	0.933	14.566	-0.028	-0.028	0.000	0.000	0.000	0.000
345	C	370	ASP	-1	-0.875	-0.931	21.965	-0.035	-0.035	0.000	0.000	0.000	0.000
346	C	371	ASP	-1	-0.949	-0.957	18.197	-0.038	-0.038	0.000	0.000	0.000	0.000
347	C	372	LYS	1	0.843	0.908	16.955	-0.001	-0.001	0.000	0.000	0.000	0.000
348	C	373	LEU	0	-0.028	-0.002	22.263	0.001	0.001	0.000	0.000	0.000	0.000
349	C	374	ASN	0	-0.045	-0.031	25.719	0.004	0.004	0.000	0.000	0.000	0.000
350	C	375	GLY	0	0.008	0.009	25.431	-0.001	-0.001	0.000	0.000	0.000	0.000
351	C	376	ASN	0	0.072	-0.007	21.161	0.006	0.006	0.000	0.000	0.000	0.000
352	C	377	HIS	0	0.001	0.018	25.322	-0.002	-0.002	0.000	0.000	0.000	0.000
353	C	378	THR	0	0.072	0.024	26.938	0.006	0.006	0.000	0.000	0.000	0.000
354	C	379	SER	0	0.006	0.004	28.005	0.006	0.006	0.000	0.000	0.000	0.000
355	C	380	VAL	0	-0.061	-0.035	22.043	0.006	0.006	0.000	0.000	0.000	0.000
356	C	381	VAL	0	0.062	0.046	23.429	0.008	0.008	0.000	0.000	0.000	0.000
357	C	382	GLN	0	0.000	-0.014	25.793	0.004	0.004	0.000	0.000	0.000	0.000
358	C	383	LYS	1	0.894	0.919	23.609	-0.097	-0.097	0.000	0.000	0.000	0.000
359	C	384	VAL	0	0.015	0.011	21.466	0.012	0.012	0.000	0.000	0.000	0.000
360	C	385	LEU	0	-0.003	0.010	23.878	0.002	0.002	0.000	0.000	0.000	0.000
361	C	386	GLU	-1	-0.984	-0.977	25.902	0.091	0.091	0.000	0.000	0.000	0.000
362	C	387	SER	0	0.006	-0.006	22.212	0.008	0.008	0.000	0.000	0.000	0.000
363	C	388	ILE	0	-0.001	0.004	23.835	0.001	0.001	0.000	0.000	0.000	0.000
364	C	389	ASN	0	-0.069	-0.031	25.361	-0.009	-0.009	0.000	0.000	0.000	0.000
365	C	390	ASP	-1	-0.921	-0.948	25.356	0.111	0.111	0.000	0.000	0.000	0.000
366	C	391	SER	0	-0.060	-0.027	23.350	0.005	0.005	0.000	0.000	0.000	0.000
367	C	392	VAL	0	-0.050	-0.016	25.283	-0.007	-0.007	0.000	0.000	0.000	0.000
368	C	393	SER	0	0.107	0.028	24.767	0.013	0.013	0.000	0.000	0.000	0.000
369	C	394	LEU	0	-0.050	-0.030	21.863	0.006	0.006	0.000	0.000	0.000	0.000
370	C	395	GLU	-1	-0.853	-0.944	25.060	0.073	0.073	0.000	0.000	0.000	0.000
371	C	396	ASP	-1	-0.866	-0.914	28.457	0.081	0.081	0.000	0.000	0.000	0.000
372	C	397	LEU	0	-0.109	-0.061	23.539	0.008	0.008	0.000	0.000	0.000	0.000
373	C	398	GLU	-1	-0.998	-0.998	26.065	0.097	0.097	0.000	0.000	0.000	0.000
374	C	399	GLU	-1	-0.910	-0.952	29.146	0.072	0.072	0.000	0.000	0.000	0.000
375	C	400	ILE	0	0.005	0.003	30.770	-0.004	-0.004	0.000	0.000	0.000	0.000
376	C	401	VAL	0	-0.078	-0.038	29.075	0.001	0.001	0.000	0.000	0.000	0.000
377	C	402	GLY	0	-0.040	-0.039	31.473	-0.001	-0.001	0.000	0.000	0.000	0.000
378	C	403	ASP	-1	-0.851	-0.946	34.311	0.064	0.064	0.000	0.000	0.000	0.000
379	C	404	ILE	0	-0.009	0.008	29.508	0.000	0.000	0.000	0.000	0.000	0.000
380	C	405	LYS	1	0.915	0.955	33.245	-0.065	-0.065	0.000	0.000	0.000	0.000
381	C	406	ARG	1	0.952	0.996	34.631	-0.061	-0.061	0.000	0.000	0.000	0.000
382	C	407	CYS	0	0.057	0.031	35.515	-0.002	-0.002	0.000	0.000	0.000	0.000
383	C	408	TRP	0	-0.120	-0.041	28.796	0.002	0.002	0.000	0.000	0.000	0.000
384	C	409	ASP	-1	-0.945	-0.995	35.788	0.059	0.059	0.000	0.000	0.000	0.000
385	C	410	GLU	-1	-0.950	-0.959	38.938	0.051	0.051	0.000	0.000	0.000	0.000
386	C	411	ARG	1	0.822	0.894	34.141	-0.082	-0.082	0.000	0.000	0.000	0.000
387	C	412	ARG	1	0.862	0.932	35.010	-0.064	-0.064	0.000	0.000	0.000	0.000
388	C	413	ALA	0	-0.016	-0.005	39.545	-0.002	-0.002	0.000	0.000	0.000	0.000
389	C	414	ASN	0	-0.002	-0.007	42.168	-0.002	-0.002	0.000	0.000	0.000	0.000
390	C	415	MET	0	-0.084	-0.018	39.489	-0.001	-0.001	0.000	0.000	0.000	0.000
391	C	416	NME	0	0.022	0.012	42.855	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:10:ACE )