FMO DATABASE

FMODB ID: MN5KZ

Calculation Name: 3KYH-C-Xray372

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: 2023-09-24

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	OptH
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	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6288927.834833
FMO2-HF: Nuclear repulsion	6130973.630699
FMO2-HF: Total energy	-157954.204134
FMO2-MP2: Total energy	-158411.62252

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:11:PRO)

Summations of interaction energy for fragment #1(C:11:PRO)

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.
-11.382	-3.183	4.641	-4.038	-8.805	-0.008

Interaction energy analysis for fragmet #1(C:11:PRO)

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 : -0.025

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	13	ILE	0	-0.010	-0.007	3.094	-2.494	0.168	0.114	-1.330	-1.446	-0.002
4	C	14	PRO	0	-0.033	-0.026	5.220	0.048	0.048	0.000	0.000	0.000	0.000
5	C	15	GLY	0	-0.025	-0.002	7.135	0.044	0.044	0.000	0.000	0.000	0.000
6	C	16	LEU	0	0.009	0.000	10.280	0.002	0.002	0.000	0.000	0.000	0.000
7	C	17	ILE	0	0.066	0.058	12.418	0.000	0.000	0.000	0.000	0.000	0.000
8	C	18	GLN	0	-0.018	-0.009	14.686	-0.015	-0.015	0.000	0.000	0.000	0.000
9	C	19	PRO	0	0.015	-0.009	18.252	0.009	0.009	0.000	0.000	0.000	0.000
10	C	20	GLY	0	0.075	0.074	20.421	0.005	0.005	0.000	0.000	0.000	0.000
11	C	21	ASN	0	0.051	0.008	22.247	0.004	0.004	0.000	0.000	0.000	0.000
12	C	22	VAL	0	0.028	0.012	21.854	-0.001	-0.001	0.000	0.000	0.000	0.000
13	C	23	THR	0	-0.006	-0.015	18.189	0.001	0.001	0.000	0.000	0.000	0.000
14	C	24	GLN	0	-0.049	-0.040	20.557	-0.006	-0.006	0.000	0.000	0.000	0.000
15	C	25	ASP	-1	-0.851	-0.930	23.718	0.020	0.020	0.000	0.000	0.000	0.000
16	C	26	LEU	0	-0.009	-0.004	18.905	-0.004	-0.004	0.000	0.000	0.000	0.000
17	C	27	LYS	1	0.831	0.927	18.397	-0.091	-0.091	0.000	0.000	0.000	0.000
18	C	28	MET	0	-0.009	-0.020	22.184	-0.004	-0.004	0.000	0.000	0.000	0.000
19	C	29	MET	0	-0.004	-0.005	23.668	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	30	VAL	0	0.017	0.006	19.848	-0.004	-0.004	0.000	0.000	0.000	0.000
21	C	31	CYS	0	-0.115	0.002	23.066	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	32	LYS	1	0.938	0.958	25.746	-0.014	-0.014	0.000	0.000	0.000	0.000
23	C	33	LEU	0	0.023	0.042	22.718	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	34	LEU	0	0.039	0.017	21.462	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	35	ASN	0	-0.086	-0.042	26.184	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	36	SER	0	0.040	-0.003	26.945	0.002	0.002	0.000	0.000	0.000	0.000
27	C	37	PRO	0	0.042	0.002	26.350	0.001	0.001	0.000	0.000	0.000	0.000
28	C	38	LYS	1	0.920	0.966	24.010	-0.030	-0.030	0.000	0.000	0.000	0.000
29	C	39	PRO	0	0.042	0.025	21.188	0.006	0.006	0.000	0.000	0.000	0.000
30	C	40	THR	0	-0.014	-0.005	21.664	0.006	0.006	0.000	0.000	0.000	0.000
31	C	41	LYS	1	0.908	0.944	21.531	-0.039	-0.039	0.000	0.000	0.000	0.000
32	C	42	THR	0	0.009	-0.003	19.817	0.005	0.005	0.000	0.000	0.000	0.000
33	C	43	PHE	0	0.026	0.032	12.715	-0.007	-0.007	0.000	0.000	0.000	0.000
34	C	44	PRO	0	-0.087	-0.038	16.219	-0.011	-0.011	0.000	0.000	0.000	0.000
35	C	45	GLY	0	0.066	0.025	16.075	-0.007	-0.007	0.000	0.000	0.000	0.000
36	C	46	SER	0	0.048	0.036	17.125	0.009	0.009	0.000	0.000	0.000	0.000
37	C	47	GLN	0	0.008	-0.011	14.900	-0.016	-0.016	0.000	0.000	0.000	0.000
38	C	48	PRO	0	0.010	0.009	16.159	0.002	0.002	0.000	0.000	0.000	0.000
39	C	49	VAL	0	-0.044	-0.027	19.144	0.013	0.013	0.000	0.000	0.000	0.000
40	C	50	SER	0	-0.062	-0.059	21.533	-0.006	-0.006	0.000	0.000	0.000	0.000
41	C	51	PHE	0	0.002	0.009	22.557	0.002	0.002	0.000	0.000	0.000	0.000
42	C	52	GLN	0	0.047	0.041	24.554	0.003	0.003	0.000	0.000	0.000	0.000
43	C	53	HIS	0	0.070	0.034	28.207	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	54	SER	0	0.054	0.042	31.164	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	55	ASP	-1	-0.831	-0.942	28.033	-0.010	-0.010	0.000	0.000	0.000	0.000
46	C	56	VAL	0	-0.034	-0.006	30.174	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	57	GLU	-1	-0.869	-0.973	31.789	-0.011	-0.011	0.000	0.000	0.000	0.000
48	C	58	GLU	-1	-0.919	-0.953	32.622	-0.004	-0.004	0.000	0.000	0.000	0.000
49	C	59	LYS	1	0.777	0.892	29.335	0.007	0.007	0.000	0.000	0.000	0.000
50	C	60	LEU	0	-0.042	-0.020	27.687	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	61	LEU	0	0.066	0.059	30.345	-0.002	-0.002	0.000	0.000	0.000	0.000
52	C	62	ALA	0	0.030	0.025	33.841	0.000	0.000	0.000	0.000	0.000	0.000
53	C	63	HIS	0	-0.077	-0.044	30.624	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	64	ASP	-1	-0.802	-0.897	30.668	-0.023	-0.023	0.000	0.000	0.000	0.000
55	C	65	TYR	0	-0.005	-0.041	24.527	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	66	TYR	0	-0.066	-0.034	21.964	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	67	VAL	0	-0.011	-0.002	20.758	0.003	0.003	0.000	0.000	0.000	0.000
58	C	68	CYS	0	-0.073	-0.004	16.349	-0.009	-0.009	0.000	0.000	0.000	0.000
59	C	69	GLU	-1	-0.690	-0.857	12.497	-0.246	-0.246	0.000	0.000	0.000	0.000
60	C	70	LYS	1	0.877	0.929	11.254	0.050	0.050	0.000	0.000	0.000	0.000
61	C	71	THR	0	-0.055	-0.034	8.058	0.011	0.011	0.000	0.000	0.000	0.000
62	C	72	ASP	-1	-0.948	-0.977	7.405	-0.285	-0.285	0.000	0.000	0.000	0.000
63	C	73	GLY	0	-0.015	-0.001	3.472	-0.642	-0.457	0.008	-0.049	-0.144	0.000
64	C	74	LEU	0	-0.021	0.006	2.910	-1.406	0.131	0.334	-0.557	-1.314	0.000
65	C	75	ARG	1	0.752	0.816	4.361	-0.286	-0.226	-0.001	-0.003	-0.056	0.000
66	C	76	VAL	0	0.009	0.019	5.762	0.149	0.149	0.000	0.000	0.000	0.000
67	C	77	LEU	0	-0.033	-0.008	8.526	-0.100	-0.100	0.000	0.000	0.000	0.000
68	C	78	MET	0	0.004	0.013	11.220	0.004	0.004	0.000	0.000	0.000	0.000
69	C	79	PHE	0	-0.022	-0.039	13.312	0.011	0.011	0.000	0.000	0.000	0.000
70	C	80	ILE	0	-0.027	-0.003	16.423	-0.003	-0.003	0.000	0.000	0.000	0.000
71	C	81	VAL	0	-0.018	-0.014	18.867	0.002	0.002	0.000	0.000	0.000	0.000
72	C	82	ILE	0	0.039	0.018	21.949	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	83	ASN	0	0.004	-0.002	24.204	0.005	0.005	0.000	0.000	0.000	0.000
74	C	84	PRO	0	0.020	0.009	25.892	0.000	0.000	0.000	0.000	0.000	0.000
75	C	85	VAL	0	-0.034	0.008	27.146	0.001	0.001	0.000	0.000	0.000	0.000
76	C	86	THR	0	-0.077	-0.062	27.418	0.000	0.000	0.000	0.000	0.000	0.000
77	C	87	GLY	0	-0.002	0.015	28.529	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	88	GLU	-1	-0.838	-0.915	23.685	-0.022	-0.022	0.000	0.000	0.000	0.000
79	C	89	GLN	0	-0.085	-0.044	21.000	0.000	0.000	0.000	0.000	0.000	0.000
80	C	90	GLY	0	0.023	0.014	19.433	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	91	CYS	0	-0.031	-0.014	13.251	-0.007	-0.007	0.000	0.000	0.000	0.000
82	C	92	PHE	0	0.011	-0.005	13.966	0.001	0.001	0.000	0.000	0.000	0.000
83	C	93	MET	0	-0.036	0.008	7.698	-0.014	-0.014	0.000	0.000	0.000	0.000
84	C	94	ILE	0	-0.013	0.015	11.336	0.032	0.032	0.000	0.000	0.000	0.000
85	C	95	ASP	-1	-0.744	-0.857	8.734	0.350	0.350	0.000	0.000	0.000	0.000
86	C	96	ARG	1	0.946	0.964	9.920	-0.281	-0.281	0.000	0.000	0.000	0.000
87	C	97	GLU	-1	-0.938	-0.941	12.129	0.104	0.104	0.000	0.000	0.000	0.000
88	C	98	ASN	0	0.014	-0.007	13.372	0.016	0.016	0.000	0.000	0.000	0.000
89	C	99	ASN	0	-0.012	-0.042	12.368	-0.070	-0.070	0.000	0.000	0.000	0.000
90	C	100	TYR	0	-0.027	-0.024	12.659	0.008	0.008	0.000	0.000	0.000	0.000
91	C	101	TYR	0	0.000	-0.014	9.663	-0.031	-0.031	0.000	0.000	0.000	0.000
92	C	102	LEU	0	-0.034	-0.012	12.122	-0.017	-0.017	0.000	0.000	0.000	0.000
93	C	103	VAL	0	-0.005	-0.001	10.485	-0.012	-0.012	0.000	0.000	0.000	0.000
94	C	104	ASN	0	0.038	0.011	13.029	0.015	0.015	0.000	0.000	0.000	0.000
95	C	105	GLY	0	-0.017	-0.017	15.517	0.002	0.002	0.000	0.000	0.000	0.000
96	C	106	PHE	0	0.055	-0.006	12.023	-0.008	-0.008	0.000	0.000	0.000	0.000
97	C	107	ARG	1	0.975	1.006	17.983	0.043	0.043	0.000	0.000	0.000	0.000
98	C	108	PHE	0	0.000	0.001	15.050	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	109	PRO	0	0.025	0.019	21.252	0.005	0.005	0.000	0.000	0.000	0.000
100	C	110	ARG	1	0.914	0.944	24.915	0.025	0.025	0.000	0.000	0.000	0.000
101	C	111	LEU	0	-0.009	-0.020	27.308	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	112	PRO	0	-0.020	0.017	30.179	0.000	0.000	0.000	0.000	0.000	0.000
103	C	113	GLN	0	0.045	0.031	33.282	0.001	0.001	0.000	0.000	0.000	0.000
104	C	114	LYS	1	0.944	0.961	34.632	0.023	0.023	0.000	0.000	0.000	0.000
105	C	115	LYS	1	0.916	0.970	33.593	0.019	0.019	0.000	0.000	0.000	0.000
106	C	116	LYS	1	0.989	0.967	31.463	0.029	0.029	0.000	0.000	0.000	0.000
107	C	117	GLU	-1	-0.780	-0.860	30.762	-0.023	-0.023	0.000	0.000	0.000	0.000
108	C	118	GLU	-1	-0.969	-1.022	30.218	-0.023	-0.023	0.000	0.000	0.000	0.000
109	C	119	LEU	0	0.064	0.014	25.592	0.001	0.001	0.000	0.000	0.000	0.000
110	C	120	LEU	0	-0.094	-0.044	27.296	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	121	GLU	-1	-0.913	-0.926	28.515	-0.018	-0.018	0.000	0.000	0.000	0.000
112	C	122	THR	0	-0.100	-0.025	28.260	0.000	0.000	0.000	0.000	0.000	0.000
113	C	123	LEU	0	0.036	-0.003	24.505	-0.002	-0.002	0.000	0.000	0.000	0.000
114	C	124	GLN	0	-0.028	-0.007	21.835	0.001	0.001	0.000	0.000	0.000	0.000
115	C	125	ASP	-1	-0.905	-0.964	23.872	-0.012	-0.012	0.000	0.000	0.000	0.000
116	C	126	GLY	0	0.079	0.044	23.603	0.000	0.000	0.000	0.000	0.000	0.000
117	C	127	THR	0	-0.035	-0.033	19.528	-0.002	-0.002	0.000	0.000	0.000	0.000
118	C	128	LEU	0	-0.029	-0.004	16.453	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	129	LEU	0	0.073	0.007	15.050	0.002	0.002	0.000	0.000	0.000	0.000
120	C	130	ASP	-1	-0.800	-0.897	13.327	-0.045	-0.045	0.000	0.000	0.000	0.000
121	C	131	GLY	0	0.022	-0.004	10.735	-0.011	-0.011	0.000	0.000	0.000	0.000
122	C	132	GLU	-1	-0.883	-0.965	5.828	-0.529	-0.529	0.000	0.000	0.000	0.000
123	C	133	LEU	0	-0.031	-0.009	2.717	-0.802	0.115	0.199	-0.201	-0.916	0.001
124	C	134	VAL	0	0.024	0.025	2.664	-3.569	-1.987	0.778	-0.880	-1.481	-0.010
125	C	135	ILE	0	0.030	0.004	2.102	-0.862	-0.177	1.938	-0.626	-1.998	0.001
126	C	136	GLN	0	-0.030	-0.032	4.527	-0.255	-0.190	-0.001	-0.014	-0.050	0.000
127	C	137	THR	0	0.046	0.044	8.322	0.043	0.043	0.000	0.000	0.000	0.000
128	C	138	ASN	0	-0.011	-0.004	11.253	-0.017	-0.017	0.000	0.000	0.000	0.000
129	C	139	PRO	0	0.039	0.011	14.605	0.007	0.007	0.000	0.000	0.000	0.000
130	C	140	MET	0	-0.015	-0.002	17.223	0.006	0.006	0.000	0.000	0.000	0.000
131	C	141	THR	0	-0.048	-0.027	17.712	0.004	0.004	0.000	0.000	0.000	0.000
132	C	142	LYS	1	0.981	0.978	15.402	0.039	0.039	0.000	0.000	0.000	0.000
133	C	143	LEU	0	-0.026	-0.010	13.366	0.005	0.005	0.000	0.000	0.000	0.000
134	C	144	GLN	0	0.078	0.032	7.965	-0.040	-0.040	0.000	0.000	0.000	0.000
135	C	145	GLU	-1	-0.980	-0.975	8.250	-0.045	-0.045	0.000	0.000	0.000	0.000
136	C	146	LEU	0	0.031	0.019	2.328	-0.619	-0.161	1.273	-0.376	-1.355	0.002
137	C	147	ARG	1	0.905	0.940	4.578	0.201	0.249	-0.001	-0.002	-0.045	0.000
138	C	148	TYR	0	-0.012	0.009	5.519	-0.227	-0.227	0.000	0.000	0.000	0.000
139	C	149	LEU	0	-0.022	-0.012	8.043	0.105	0.105	0.000	0.000	0.000	0.000
140	C	150	MET	0	-0.025	-0.004	10.878	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	151	PHE	0	0.041	-0.003	10.788	0.006	0.006	0.000	0.000	0.000	0.000
142	C	152	ASP	-1	-0.806	-0.863	15.869	-0.031	-0.031	0.000	0.000	0.000	0.000
143	C	153	CYS	0	-0.017	0.013	17.065	-0.008	-0.008	0.000	0.000	0.000	0.000
144	C	154	LEU	0	0.039	0.018	19.172	0.004	0.004	0.000	0.000	0.000	0.000
145	C	155	ALA	0	-0.044	-0.018	21.321	0.006	0.006	0.000	0.000	0.000	0.000
146	C	156	ILE	0	-0.006	0.004	21.798	-0.007	-0.007	0.000	0.000	0.000	0.000
147	C	157	ASN	0	0.025	-0.008	24.257	0.004	0.004	0.000	0.000	0.000	0.000
148	C	158	GLY	0	0.022	0.038	25.810	0.002	0.002	0.000	0.000	0.000	0.000
149	C	159	ARG	1	0.899	0.950	27.440	0.021	0.021	0.000	0.000	0.000	0.000
150	C	160	CYS	0	-0.022	0.015	26.091	-0.003	-0.003	0.000	0.000	0.000	0.000
151	C	161	LEU	0	-0.086	-0.027	24.796	0.000	0.000	0.000	0.000	0.000	0.000
152	C	162	THR	0	0.082	0.006	24.704	-0.002	-0.002	0.000	0.000	0.000	0.000
153	C	163	GLN	0	-0.001	-0.025	25.963	-0.002	-0.002	0.000	0.000	0.000	0.000
154	C	164	SER	0	-0.022	0.009	27.295	0.001	0.001	0.000	0.000	0.000	0.000
155	C	165	PRO	0	0.065	0.017	27.375	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	166	THR	0	0.090	0.056	22.727	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	167	SER	0	-0.010	0.013	24.990	-0.003	-0.003	0.000	0.000	0.000	0.000
158	C	168	SER	0	-0.011	-0.026	26.472	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	169	ARG	1	0.734	0.860	22.063	0.034	0.034	0.000	0.000	0.000	0.000
160	C	170	LEU	0	0.017	-0.003	20.032	-0.002	-0.002	0.000	0.000	0.000	0.000
161	C	171	ALA	0	-0.034	-0.012	22.828	-0.003	-0.003	0.000	0.000	0.000	0.000
162	C	172	HIS	0	-0.029	-0.009	25.291	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	173	LEU	0	0.031	0.018	18.212	-0.001	-0.001	0.000	0.000	0.000	0.000
164	C	174	GLY	0	-0.030	-0.007	21.385	-0.006	-0.006	0.000	0.000	0.000	0.000
165	C	175	LYS	1	0.831	0.904	22.953	0.046	0.046	0.000	0.000	0.000	0.000
166	C	176	GLU	-1	-0.784	-0.919	24.622	-0.036	-0.036	0.000	0.000	0.000	0.000
167	C	177	PHE	0	0.020	0.017	15.864	0.000	0.000	0.000	0.000	0.000	0.000
168	C	178	PHE	0	0.020	0.024	15.877	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	179	LYS	1	0.871	0.946	20.154	0.040	0.040	0.000	0.000	0.000	0.000
170	C	180	PRO	0	-0.022	0.018	22.595	0.001	0.001	0.000	0.000	0.000	0.000
171	C	181	TYR	0	0.051	0.021	14.164	0.000	0.000	0.000	0.000	0.000	0.000
172	C	182	PHE	0	-0.055	-0.046	17.680	0.000	0.000	0.000	0.000	0.000	0.000
173	C	183	ASP	-1	-0.833	-0.942	20.887	-0.042	-0.042	0.000	0.000	0.000	0.000
174	C	184	LEU	0	-0.014	0.008	20.947	0.003	0.003	0.000	0.000	0.000	0.000
175	C	185	ARG	1	0.934	0.969	15.338	0.077	0.077	0.000	0.000	0.000	0.000
176	C	186	ALA	0	-0.067	-0.030	21.289	0.002	0.002	0.000	0.000	0.000	0.000
177	C	187	ALA	0	-0.043	-0.018	23.790	0.003	0.003	0.000	0.000	0.000	0.000
178	C	188	TYR	0	-0.062	-0.054	25.438	0.002	0.002	0.000	0.000	0.000	0.000
179	C	189	PRO	0	0.055	0.029	22.344	-0.002	-0.002	0.000	0.000	0.000	0.000
180	C	190	ASN	0	0.027	0.002	21.960	-0.003	-0.003	0.000	0.000	0.000	0.000
181	C	191	ARG	1	0.902	0.967	23.598	0.027	0.027	0.000	0.000	0.000	0.000
182	C	192	CYS	0	-0.044	-0.034	19.214	0.000	0.000	0.000	0.000	0.000	0.000
183	C	193	THR	0	0.077	0.048	17.447	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	194	THR	0	-0.083	-0.042	16.567	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	195	PHE	0	-0.022	0.000	14.604	-0.003	-0.003	0.000	0.000	0.000	0.000
186	C	196	PRO	0	0.014	0.015	9.919	0.005	0.005	0.000	0.000	0.000	0.000
187	C	197	PHE	0	0.055	0.015	7.705	-0.006	-0.006	0.000	0.000	0.000	0.000
188	C	198	LYS	1	0.902	0.978	9.606	0.118	0.118	0.000	0.000	0.000	0.000
189	C	199	ILE	0	0.038	0.014	9.914	-0.041	-0.041	0.000	0.000	0.000	0.000
190	C	200	SER	0	-0.079	-0.062	12.397	0.031	0.031	0.000	0.000	0.000	0.000
191	C	201	MET	0	0.023	0.015	13.573	-0.019	-0.019	0.000	0.000	0.000	0.000
192	C	202	LYS	1	0.919	0.976	11.689	0.199	0.199	0.000	0.000	0.000	0.000
193	C	203	HIS	0	-0.032	-0.025	14.476	0.026	0.026	0.000	0.000	0.000	0.000
194	C	204	MET	0	-0.088	-0.034	17.494	0.004	0.004	0.000	0.000	0.000	0.000
195	C	205	ASP	-1	-0.811	-0.894	20.389	-0.064	-0.064	0.000	0.000	0.000	0.000
196	C	206	PHE	0	-0.080	-0.035	23.157	0.000	0.000	0.000	0.000	0.000	0.000
197	C	207	SER	0	0.066	0.016	25.827	-0.002	-0.002	0.000	0.000	0.000	0.000
198	C	208	TYR	0	-0.007	0.013	26.832	-0.002	-0.002	0.000	0.000	0.000	0.000
199	C	209	GLN	0	0.013	-0.017	26.022	0.002	0.002	0.000	0.000	0.000	0.000
200	C	210	LEU	0	0.090	0.055	24.160	-0.004	-0.004	0.000	0.000	0.000	0.000
201	C	211	VAL	0	0.059	0.028	24.933	-0.003	-0.003	0.000	0.000	0.000	0.000
202	C	212	LYS	1	0.857	0.914	25.874	0.043	0.043	0.000	0.000	0.000	0.000
203	C	213	VAL	0	0.035	0.035	20.287	-0.004	-0.004	0.000	0.000	0.000	0.000
204	C	214	ALA	0	0.112	0.067	21.385	-0.007	-0.007	0.000	0.000	0.000	0.000
205	C	215	LYS	1	0.905	0.947	21.822	0.038	0.038	0.000	0.000	0.000	0.000
206	C	216	SER	0	-0.099	-0.055	19.785	-0.003	-0.003	0.000	0.000	0.000	0.000
207	C	217	LEU	0	0.011	0.016	16.675	-0.010	-0.010	0.000	0.000	0.000	0.000
208	C	218	ASP	-1	-0.825	-0.908	16.442	-0.098	-0.098	0.000	0.000	0.000	0.000
209	C	219	LYS	1	0.819	0.895	17.444	0.068	0.068	0.000	0.000	0.000	0.000
210	C	220	LEU	0	-0.028	-0.004	13.493	0.002	0.002	0.000	0.000	0.000	0.000
211	C	221	PRO	0	-0.052	-0.015	11.323	-0.007	-0.007	0.000	0.000	0.000	0.000
212	C	222	HIS	1	0.785	0.886	7.560	0.329	0.329	0.000	0.000	0.000	0.000
213	C	223	LEU	0	0.029	0.014	6.067	0.059	0.059	0.000	0.000	0.000	0.000
214	C	224	SER	0	0.001	-0.017	9.729	-0.057	-0.057	0.000	0.000	0.000	0.000
215	C	225	ASP	-1	-0.838	-0.890	12.009	-0.093	-0.093	0.000	0.000	0.000	0.000
216	C	226	GLY	0	0.058	0.032	13.817	0.026	0.026	0.000	0.000	0.000	0.000
217	C	227	LEU	0	-0.024	-0.014	16.026	-0.021	-0.021	0.000	0.000	0.000	0.000
218	C	228	ILE	0	-0.067	-0.026	15.464	0.010	0.010	0.000	0.000	0.000	0.000
219	C	229	PHE	0	0.086	0.031	17.971	-0.004	-0.004	0.000	0.000	0.000	0.000
220	C	230	THR	0	-0.042	-0.042	20.036	0.003	0.003	0.000	0.000	0.000	0.000
221	C	231	PRO	0	0.057	0.047	22.305	-0.002	-0.002	0.000	0.000	0.000	0.000
222	C	232	VAL	0	0.026	-0.010	25.767	0.000	0.000	0.000	0.000	0.000	0.000
223	C	233	LYS	1	0.850	0.905	27.234	0.020	0.020	0.000	0.000	0.000	0.000
224	C	234	ALA	0	0.032	0.047	26.881	0.002	0.002	0.000	0.000	0.000	0.000
225	C	235	PRO	0	-0.022	-0.015	27.155	-0.003	-0.003	0.000	0.000	0.000	0.000
226	C	236	TYR	0	0.054	0.028	17.082	0.006	0.006	0.000	0.000	0.000	0.000
227	C	237	THR	0	-0.055	-0.031	22.477	0.003	0.003	0.000	0.000	0.000	0.000
228	C	238	ALA	0	-0.020	-0.007	21.860	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	239	GLY	0	-0.003	0.003	21.132	0.001	0.001	0.000	0.000	0.000	0.000
230	C	240	GLY	0	-0.044	-0.030	20.565	-0.003	-0.003	0.000	0.000	0.000	0.000
231	C	241	LYS	1	0.941	0.961	20.692	-0.040	-0.040	0.000	0.000	0.000	0.000
232	C	242	ASP	-1	-0.826	-0.911	22.634	-0.003	-0.003	0.000	0.000	0.000	0.000
233	C	243	SER	0	-0.040	-0.024	24.108	-0.003	-0.003	0.000	0.000	0.000	0.000
234	C	244	LEU	0	0.051	0.051	25.892	-0.001	-0.001	0.000	0.000	0.000	0.000
235	C	245	LEU	0	-0.006	0.025	17.968	-0.006	-0.006	0.000	0.000	0.000	0.000
236	C	246	LEU	0	0.029	0.021	21.578	0.005	0.005	0.000	0.000	0.000	0.000
237	C	247	LYS	1	0.868	0.924	16.596	-0.029	-0.029	0.000	0.000	0.000	0.000
238	C	248	TRP	0	-0.004	0.014	18.979	0.004	0.004	0.000	0.000	0.000	0.000
239	C	249	LYS	1	0.923	0.964	17.736	-0.002	-0.002	0.000	0.000	0.000	0.000
240	C	250	PRO	0	0.053	0.013	18.014	0.004	0.004	0.000	0.000	0.000	0.000
241	C	251	GLU	-1	-0.840	-0.900	21.296	-0.022	-0.022	0.000	0.000	0.000	0.000
242	C	252	GLN	0	0.003	-0.018	22.494	0.006	0.006	0.000	0.000	0.000	0.000
243	C	253	GLU	-1	-0.956	-0.985	15.873	-0.034	-0.034	0.000	0.000	0.000	0.000
244	C	254	ASN	0	-0.042	-0.028	19.917	0.006	0.006	0.000	0.000	0.000	0.000
245	C	255	THR	0	0.044	0.012	21.120	-0.004	-0.004	0.000	0.000	0.000	0.000
246	C	256	VAL	0	-0.029	-0.021	22.424	0.006	0.006	0.000	0.000	0.000	0.000
247	C	257	ASP	-1	-0.879	-0.925	23.004	0.040	0.040	0.000	0.000	0.000	0.000
248	C	258	PHE	0	-0.001	0.002	25.708	0.001	0.001	0.000	0.000	0.000	0.000
249	C	259	LYS	1	0.813	0.953	29.447	-0.024	-0.024	0.000	0.000	0.000	0.000
250	C	260	LEU	0	-0.013	-0.001	31.570	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	261	ILE	0	-0.037	-0.034	33.904	0.001	0.001	0.000	0.000	0.000	0.000
252	C	262	LEU	0	0.000	-0.011	37.449	-0.001	-0.001	0.000	0.000	0.000	0.000
253	C	263	ASP	-1	-0.869	-0.920	40.533	0.009	0.009	0.000	0.000	0.000	0.000
254	C	264	ILE	0	0.047	-0.007	42.464	-0.001	-0.001	0.000	0.000	0.000	0.000
255	C	265	PRO	0	-0.059	-0.009	46.251	0.000	0.000	0.000	0.000	0.000	0.000
256	C	284	TYR	0	-0.002	-0.025	46.558	0.000	0.000	0.000	0.000	0.000	0.000
257	C	285	ASP	-1	-0.934	-0.966	46.828	0.004	0.004	0.000	0.000	0.000	0.000
258	C	286	VAL	0	-0.049	-0.024	45.275	0.000	0.000	0.000	0.000	0.000	0.000
259	C	287	LYS	1	0.791	0.907	40.478	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	288	PRO	0	0.009	0.020	41.501	0.000	0.000	0.000	0.000	0.000	0.000
261	C	289	VAL	0	0.002	0.016	41.477	0.000	0.000	0.000	0.000	0.000	0.000
262	C	290	PHE	0	-0.011	-0.019	35.453	0.001	0.001	0.000	0.000	0.000	0.000
263	C	291	SER	0	0.013	0.025	36.942	0.000	0.000	0.000	0.000	0.000	0.000
264	C	292	LEU	0	-0.009	-0.015	31.984	0.001	0.001	0.000	0.000	0.000	0.000
265	C	293	TYR	0	-0.036	-0.025	34.506	0.000	0.000	0.000	0.000	0.000	0.000
266	C	294	VAL	0	-0.003	-0.005	31.042	0.002	0.002	0.000	0.000	0.000	0.000
267	C	295	TRP	0	-0.062	-0.002	28.113	-0.002	-0.002	0.000	0.000	0.000	0.000
268	C	296	GLN	0	0.012	0.006	32.124	0.001	0.001	0.000	0.000	0.000	0.000
269	C	297	GLY	0	-0.029	-0.015	34.311	-0.001	-0.001	0.000	0.000	0.000	0.000
270	C	298	GLY	0	0.061	0.007	33.496	0.003	0.003	0.000	0.000	0.000	0.000
271	C	299	ALA	0	-0.037	-0.020	35.072	-0.001	-0.001	0.000	0.000	0.000	0.000
272	C	300	ASP	-1	-0.770	-0.876	31.967	0.032	0.032	0.000	0.000	0.000	0.000
273	C	301	VAL	0	0.049	0.029	32.097	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	302	ASN	0	-0.073	-0.062	34.753	-0.002	-0.002	0.000	0.000	0.000	0.000
275	C	303	SER	0	-0.017	-0.020	37.365	-0.002	-0.002	0.000	0.000	0.000	0.000
276	C	304	ARG	1	0.983	0.974	33.997	-0.026	-0.026	0.000	0.000	0.000	0.000
277	C	305	LEU	0	-0.062	-0.017	37.730	-0.001	-0.001	0.000	0.000	0.000	0.000
278	C	306	LYS	1	0.941	0.981	40.432	-0.021	-0.021	0.000	0.000	0.000	0.000
279	C	307	HIS	0	-0.043	-0.013	37.199	0.001	0.001	0.000	0.000	0.000	0.000
280	C	308	PHE	0	-0.050	-0.030	37.837	-0.001	-0.001	0.000	0.000	0.000	0.000
281	C	309	ASP	-1	-0.927	-0.940	42.078	0.015	0.015	0.000	0.000	0.000	0.000
282	C	310	GLN	0	-0.066	-0.040	41.919	-0.002	-0.002	0.000	0.000	0.000	0.000
283	C	311	PRO	0	-0.096	-0.030	45.329	0.000	0.000	0.000	0.000	0.000	0.000
284	C	312	PHE	0	0.057	-0.017	42.603	0.000	0.000	0.000	0.000	0.000	0.000
285	C	313	ASP	-1	-0.811	-0.918	40.967	0.015	0.015	0.000	0.000	0.000	0.000
286	C	314	ARG	1	0.943	0.990	44.120	-0.010	-0.010	0.000	0.000	0.000	0.000
287	C	315	LYS	1	0.966	0.979	47.552	-0.012	-0.012	0.000	0.000	0.000	0.000
288	C	316	GLU	-1	-0.838	-0.901	42.254	0.017	0.017	0.000	0.000	0.000	0.000
289	C	317	PHE	0	0.003	-0.011	42.779	0.001	0.001	0.000	0.000	0.000	0.000
290	C	318	GLU	-1	-0.973	-0.978	44.591	0.013	0.013	0.000	0.000	0.000	0.000
291	C	319	ILE	0	-0.028	-0.005	42.145	0.001	0.001	0.000	0.000	0.000	0.000
292	C	320	LEU	0	-0.002	0.002	39.153	0.001	0.001	0.000	0.000	0.000	0.000
293	C	321	GLU	-1	-0.836	-0.900	39.989	0.016	0.016	0.000	0.000	0.000	0.000
294	C	322	ARG	1	0.841	0.896	40.325	-0.020	-0.020	0.000	0.000	0.000	0.000
295	C	323	THR	0	-0.122	-0.071	35.253	0.002	0.002	0.000	0.000	0.000	0.000
296	C	324	TYR	0	-0.015	0.000	32.442	0.002	0.002	0.000	0.000	0.000	0.000
297	C	325	ARG	1	1.077	1.049	36.478	-0.018	-0.018	0.000	0.000	0.000	0.000
298	C	326	LYS	1	0.876	0.950	36.717	-0.008	-0.008	0.000	0.000	0.000	0.000
299	C	327	PHE	0	-0.050	-0.046	32.995	0.000	0.000	0.000	0.000	0.000	0.000
300	C	328	ALA	0	-0.008	0.016	34.381	-0.001	-0.001	0.000	0.000	0.000	0.000
301	C	329	GLU	-1	-0.781	-0.903	36.503	0.009	0.009	0.000	0.000	0.000	0.000
302	C	330	LEU	0	-0.045	-0.010	30.838	0.000	0.000	0.000	0.000	0.000	0.000
303	C	331	SER	0	0.025	-0.006	33.936	-0.001	-0.001	0.000	0.000	0.000	0.000
304	C	332	VAL	0	-0.023	0.007	34.382	0.000	0.000	0.000	0.000	0.000	0.000
305	C	333	SER	0	0.042	0.027	35.325	0.000	0.000	0.000	0.000	0.000	0.000
306	C	334	ASP	-1	-0.795	-0.937	37.797	0.001	0.001	0.000	0.000	0.000	0.000
307	C	335	GLU	-1	-1.019	-0.986	36.254	-0.005	-0.005	0.000	0.000	0.000	0.000
308	C	336	GLU	-1	-0.919	-0.972	32.885	-0.003	-0.003	0.000	0.000	0.000	0.000
309	C	337	TRP	0	-0.030	-0.017	35.367	0.001	0.001	0.000	0.000	0.000	0.000
310	C	338	GLN	0	-0.006	-0.027	37.932	0.001	0.001	0.000	0.000	0.000	0.000
311	C	339	ASN	0	0.028	0.018	33.055	0.001	0.001	0.000	0.000	0.000	0.000
312	C	340	LEU	0	-0.040	-0.010	32.078	0.001	0.001	0.000	0.000	0.000	0.000
313	C	341	LYS	1	0.931	0.974	34.858	-0.003	-0.003	0.000	0.000	0.000	0.000
314	C	342	ASN	0	-0.032	-0.013	35.661	0.001	0.001	0.000	0.000	0.000	0.000
315	C	343	LEU	0	-0.019	0.014	31.358	0.000	0.000	0.000	0.000	0.000	0.000
316	C	344	GLU	-1	-0.903	-0.958	34.735	0.009	0.009	0.000	0.000	0.000	0.000
317	C	345	GLN	0	0.011	-0.005	30.266	0.001	0.001	0.000	0.000	0.000	0.000
318	C	346	PRO	0	-0.026	-0.006	35.048	-0.001	-0.001	0.000	0.000	0.000	0.000
319	C	347	LEU	0	0.076	0.011	33.058	0.001	0.001	0.000	0.000	0.000	0.000
320	C	348	ASN	0	-0.055	-0.012	35.280	0.000	0.000	0.000	0.000	0.000	0.000
321	C	349	GLY	0	0.104	-0.013	35.044	0.000	0.000	0.000	0.000	0.000	0.000
322	C	350	ARG	1	0.851	0.984	28.961	-0.015	-0.015	0.000	0.000	0.000	0.000
323	C	351	ILE	0	0.002	0.002	26.902	-0.002	-0.002	0.000	0.000	0.000	0.000
324	C	352	VAL	0	-0.028	-0.031	27.136	0.000	0.000	0.000	0.000	0.000	0.000
325	C	353	GLU	-1	-0.883	-0.942	20.926	0.035	0.035	0.000	0.000	0.000	0.000
326	C	354	CYS	0	-0.056	-0.012	24.522	-0.003	-0.003	0.000	0.000	0.000	0.000
327	C	355	ALA	0	0.075	0.056	24.171	0.002	0.002	0.000	0.000	0.000	0.000
328	C	356	LYS	1	0.805	0.902	26.131	0.000	0.000	0.000	0.000	0.000	0.000
329	C	357	ASN	0	0.103	0.048	29.379	-0.003	-0.003	0.000	0.000	0.000	0.000
330	C	358	GLN	0	0.024	0.008	30.052	0.003	0.003	0.000	0.000	0.000	0.000
331	C	359	GLU	-1	-0.992	-0.974	31.872	-0.014	-0.014	0.000	0.000	0.000	0.000
332	C	360	THR	0	-0.020	-0.020	33.908	0.001	0.001	0.000	0.000	0.000	0.000
333	C	361	GLY	0	-0.061	-0.028	34.175	0.001	0.001	0.000	0.000	0.000	0.000
334	C	362	ALA	0	0.039	0.024	34.591	0.002	0.002	0.000	0.000	0.000	0.000
335	C	363	TRP	0	0.003	-0.024	29.206	0.000	0.000	0.000	0.000	0.000	0.000
336	C	364	GLU	-1	-0.850	-0.906	29.379	-0.003	-0.003	0.000	0.000	0.000	0.000
337	C	365	MET	0	-0.028	-0.021	26.893	0.001	0.001	0.000	0.000	0.000	0.000
338	C	366	LEU	0	0.008	-0.003	22.376	-0.002	-0.002	0.000	0.000	0.000	0.000
339	C	367	ARG	1	0.913	0.957	18.266	-0.006	-0.006	0.000	0.000	0.000	0.000
340	C	368	PHE	0	0.032	0.002	23.882	0.000	0.000	0.000	0.000	0.000	0.000
341	C	369	ARG	1	0.865	0.932	16.422	-0.039	-0.039	0.000	0.000	0.000	0.000
342	C	370	ASP	-1	-0.870	-0.928	23.499	0.030	0.030	0.000	0.000	0.000	0.000
343	C	371	ASP	-1	-0.949	-0.957	19.609	0.060	0.060	0.000	0.000	0.000	0.000
344	C	372	LYS	1	0.840	0.906	18.641	-0.051	-0.051	0.000	0.000	0.000	0.000
345	C	373	LEU	0	-0.025	-0.001	23.796	-0.004	-0.004	0.000	0.000	0.000	0.000
346	C	374	ASN	0	-0.046	-0.031	27.248	-0.002	-0.002	0.000	0.000	0.000	0.000
347	C	375	GLY	0	0.006	0.008	27.249	0.000	0.000	0.000	0.000	0.000	0.000
348	C	376	ASN	0	0.075	-0.006	23.269	0.006	0.006	0.000	0.000	0.000	0.000
349	C	377	HIS	0	0.000	0.018	27.475	-0.005	-0.005	0.000	0.000	0.000	0.000
350	C	378	THR	0	0.067	0.021	29.351	0.000	0.000	0.000	0.000	0.000	0.000
351	C	379	SER	0	0.006	0.004	30.620	0.000	0.000	0.000	0.000	0.000	0.000
352	C	380	VAL	0	-0.061	-0.036	24.550	-0.001	-0.001	0.000	0.000	0.000	0.000
353	C	381	VAL	0	0.063	0.049	25.890	0.002	0.002	0.000	0.000	0.000	0.000
354	C	382	GLN	0	0.001	-0.012	28.178	-0.001	-0.001	0.000	0.000	0.000	0.000
355	C	383	LYS	1	0.894	0.918	26.259	-0.027	-0.027	0.000	0.000	0.000	0.000
356	C	384	VAL	0	0.013	0.011	23.839	-0.001	-0.001	0.000	0.000	0.000	0.000
357	C	385	LEU	0	-0.004	0.009	26.283	-0.003	-0.003	0.000	0.000	0.000	0.000
358	C	386	GLU	-1	-0.985	-0.979	28.349	0.007	0.007	0.000	0.000	0.000	0.000
359	C	387	SER	0	0.009	-0.004	24.405	-0.002	-0.002	0.000	0.000	0.000	0.000
360	C	388	ILE	0	-0.004	0.002	26.233	-0.003	-0.003	0.000	0.000	0.000	0.000
361	C	389	ASN	0	-0.067	-0.029	27.765	-0.002	-0.002	0.000	0.000	0.000	0.000
362	C	390	ASP	-1	-0.920	-0.947	27.357	0.000	0.000	0.000	0.000	0.000	0.000
363	C	391	SER	0	-0.063	-0.031	25.362	-0.002	-0.002	0.000	0.000	0.000	0.000
364	C	392	VAL	0	-0.046	-0.015	27.139	0.002	0.002	0.000	0.000	0.000	0.000
365	C	393	SER	0	0.104	0.028	26.359	-0.004	-0.004	0.000	0.000	0.000	0.000
366	C	394	LEU	0	-0.048	-0.028	22.875	-0.002	-0.002	0.000	0.000	0.000	0.000
367	C	395	GLU	-1	-0.847	-0.942	26.306	-0.026	-0.026	0.000	0.000	0.000	0.000
368	C	396	ASP	-1	-0.872	-0.917	29.804	-0.016	-0.016	0.000	0.000	0.000	0.000
369	C	397	LEU	0	-0.114	-0.062	24.553	0.000	0.000	0.000	0.000	0.000	0.000
370	C	398	GLU	-1	-0.997	-0.999	26.872	-0.039	-0.039	0.000	0.000	0.000	0.000
371	C	399	GLU	-1	-0.911	-0.955	29.852	-0.018	-0.018	0.000	0.000	0.000	0.000
372	C	400	ILE	0	0.003	0.003	31.524	0.001	0.001	0.000	0.000	0.000	0.000
373	C	401	VAL	0	-0.075	-0.038	29.478	-0.001	-0.001	0.000	0.000	0.000	0.000
374	C	402	GLY	0	-0.039	-0.039	31.946	0.000	0.000	0.000	0.000	0.000	0.000
375	C	403	ASP	-1	-0.853	-0.946	34.852	-0.018	-0.018	0.000	0.000	0.000	0.000
376	C	404	ILE	0	-0.012	0.009	29.982	0.001	0.001	0.000	0.000	0.000	0.000
377	C	405	LYS	1	0.920	0.957	33.667	0.026	0.026	0.000	0.000	0.000	0.000
378	C	406	ARG	1	0.953	0.996	34.939	0.018	0.018	0.000	0.000	0.000	0.000
379	C	407	CYS	0	0.057	0.030	36.056	0.001	0.001	0.000	0.000	0.000	0.000
380	C	408	TRP	0	-0.120	-0.044	28.946	0.000	0.000	0.000	0.000	0.000	0.000
381	C	409	ASP	-1	-0.945	-0.994	36.106	-0.022	-0.022	0.000	0.000	0.000	0.000
382	C	410	GLU	-1	-0.950	-0.959	39.152	-0.013	-0.013	0.000	0.000	0.000	0.000
383	C	411	ARG	1	0.824	0.897	34.634	0.021	0.021	0.000	0.000	0.000	0.000
384	C	412	ARG	1	0.864	0.933	34.875	0.025	0.025	0.000	0.000	0.000	0.000
385	C	413	ALA	0	-0.019	-0.008	39.689	0.000	0.000	0.000	0.000	0.000	0.000
386	C	414	ASN	0	-0.001	-0.005	42.535	0.000	0.000	0.000	0.000	0.000	0.000
387	C	415	MET	0	-0.060	-0.005	39.700	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:11:PRO)