FMO DATABASE

FMODB ID: RY588

Calculation Name: 2TMG-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2TMG

Chain ID: C

ChEMBL ID:

UniProt ID: P96110

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	408
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7102859.20637
FMO2-HF: Nuclear repulsion	6945074.455392
FMO2-HF: Total energy	-157784.750978
FMO2-MP2: Total energy	-158246.938711

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:4:SER)

Summations of interaction energy for fragment #1(C:4:SER)

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.
-32.206	-31.454	23.825	-11.999	-12.578	-0.045

Interaction energy analysis for fragmet #1(C:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.029

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	6	TYR	0	-0.059	-0.048	2.059	-1.512	1.462	2.504	-2.448	-3.030	0.019
4	C	7	GLU	-1	-0.901	-0.951	2.270	-16.693	-11.598	3.987	-3.645	-5.437	-0.008
5	C	8	MET	0	0.043	0.022	3.025	-1.256	-0.213	0.029	-0.371	-0.702	0.001
6	C	9	ALA	0	-0.032	-0.011	4.986	0.040	0.160	-0.001	-0.009	-0.109	0.000
7	C	10	VAL	0	-0.017	-0.025	6.892	-0.157	-0.157	0.000	0.000	0.000	0.000
8	C	11	GLU	-1	-0.953	-0.960	7.191	-0.373	-0.373	0.000	0.000	0.000	0.000
9	C	12	GLN	0	0.022	0.012	9.179	0.015	0.015	0.000	0.000	0.000	0.000
10	C	13	PHE	0	-0.038	-0.014	11.427	-0.003	-0.003	0.000	0.000	0.000	0.000
11	C	14	ASN	0	0.059	0.012	10.823	0.018	0.018	0.000	0.000	0.000	0.000
12	C	15	ARG	1	0.948	0.986	12.164	-0.067	-0.067	0.000	0.000	0.000	0.000
13	C	16	ALA	0	0.026	0.008	15.460	-0.004	-0.004	0.000	0.000	0.000	0.000
14	C	17	ALA	0	-0.037	-0.028	16.624	-0.003	-0.003	0.000	0.000	0.000	0.000
15	C	18	SER	0	-0.035	-0.010	17.322	-0.009	-0.009	0.000	0.000	0.000	0.000
16	C	19	LEU	0	-0.050	-0.021	19.533	-0.001	-0.001	0.000	0.000	0.000	0.000
17	C	20	MET	0	-0.093	-0.019	21.569	0.002	0.002	0.000	0.000	0.000	0.000
18	C	21	ASP	-1	-0.871	-0.938	22.794	0.005	0.005	0.000	0.000	0.000	0.000
19	C	22	LEU	0	-0.080	-0.034	18.900	0.002	0.002	0.000	0.000	0.000	0.000
20	C	23	GLU	-1	-0.784	-0.882	21.891	0.011	0.011	0.000	0.000	0.000	0.000
21	C	24	SER	0	0.050	0.008	20.043	0.003	0.003	0.000	0.000	0.000	0.000
22	C	25	ASP	-1	-0.912	-0.964	19.160	0.010	0.010	0.000	0.000	0.000	0.000
23	C	26	LEU	0	-0.008	-0.003	19.634	0.008	0.008	0.000	0.000	0.000	0.000
24	C	27	ALA	0	0.030	0.003	16.942	0.012	0.012	0.000	0.000	0.000	0.000
25	C	28	GLU	-1	-0.773	-0.860	13.941	0.095	0.095	0.000	0.000	0.000	0.000
26	C	29	VAL	0	-0.057	-0.037	14.838	0.028	0.028	0.000	0.000	0.000	0.000
27	C	30	LEU	0	-0.065	-0.019	15.969	0.011	0.011	0.000	0.000	0.000	0.000
28	C	31	ARG	1	0.875	0.937	11.178	-0.046	-0.046	0.000	0.000	0.000	0.000
29	C	32	ARG	1	0.851	0.909	11.023	0.027	0.027	0.000	0.000	0.000	0.000
30	C	33	PRO	0	-0.034	-0.009	10.080	-0.037	-0.037	0.000	0.000	0.000	0.000
31	C	34	LYS	1	0.925	0.942	12.970	-0.025	-0.025	0.000	0.000	0.000	0.000
32	C	35	ARG	1	0.873	0.917	15.748	0.011	0.011	0.000	0.000	0.000	0.000
33	C	36	VAL	0	0.020	0.007	11.124	0.002	0.002	0.000	0.000	0.000	0.000
34	C	37	LEU	0	-0.016	0.005	14.178	-0.002	-0.002	0.000	0.000	0.000	0.000
35	C	38	ILE	0	-0.003	-0.016	12.651	-0.018	-0.018	0.000	0.000	0.000	0.000
36	C	39	VAL	0	-0.013	0.000	16.254	0.012	0.012	0.000	0.000	0.000	0.000
37	C	40	GLU	-1	-0.774	-0.871	17.690	-0.166	-0.166	0.000	0.000	0.000	0.000
38	C	41	PHE	0	-0.016	-0.007	20.695	0.011	0.011	0.000	0.000	0.000	0.000
39	C	42	PRO	0	0.001	0.004	24.378	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	43	VAL	0	0.023	0.002	26.132	0.002	0.002	0.000	0.000	0.000	0.000
41	C	44	ARG	1	0.850	0.928	28.908	0.029	0.029	0.000	0.000	0.000	0.000
42	C	45	MET	0	0.019	0.019	27.278	0.002	0.002	0.000	0.000	0.000	0.000
43	C	46	ASP	-1	-0.769	-0.864	32.309	-0.018	-0.018	0.000	0.000	0.000	0.000
44	C	47	ASP	-1	-0.893	-0.906	33.839	-0.025	-0.025	0.000	0.000	0.000	0.000
45	C	48	GLY	0	0.008	-0.002	35.709	0.001	0.001	0.000	0.000	0.000	0.000
46	C	49	HIS	1	0.746	0.837	29.379	0.033	0.033	0.000	0.000	0.000	0.000
47	C	50	VAL	0	-0.041	-0.038	29.341	0.000	0.000	0.000	0.000	0.000	0.000
48	C	51	GLU	-1	-0.844	-0.908	25.315	-0.046	-0.046	0.000	0.000	0.000	0.000
49	C	52	VAL	0	-0.024	-0.019	22.526	0.001	0.001	0.000	0.000	0.000	0.000
50	C	53	PHE	0	0.016	0.015	20.985	-0.003	-0.003	0.000	0.000	0.000	0.000
51	C	54	THR	0	-0.003	-0.021	15.245	-0.007	-0.007	0.000	0.000	0.000	0.000
52	C	55	GLY	0	-0.042	-0.022	16.998	-0.002	-0.002	0.000	0.000	0.000	0.000
53	C	56	TYR	0	-0.018	-0.010	11.911	-0.033	-0.033	0.000	0.000	0.000	0.000
54	C	57	ARG	1	0.782	0.854	14.966	0.058	0.058	0.000	0.000	0.000	0.000
55	C	58	VAL	0	-0.034	-0.022	10.810	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	59	GLN	0	-0.034	-0.019	14.085	0.013	0.013	0.000	0.000	0.000	0.000
57	C	60	HIS	0	0.028	0.052	11.839	-0.029	-0.029	0.000	0.000	0.000	0.000
58	C	61	ASN	0	0.070	0.046	14.414	-0.008	-0.008	0.000	0.000	0.000	0.000
59	C	62	VAL	0	0.028	-0.005	17.522	-0.008	-0.008	0.000	0.000	0.000	0.000
60	C	63	ALA	0	0.002	0.032	21.110	-0.005	-0.005	0.000	0.000	0.000	0.000
61	C	64	ARG	1	0.884	0.928	22.681	-0.028	-0.028	0.000	0.000	0.000	0.000
62	C	65	GLY	0	-0.004	0.005	24.031	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	66	PRO	0	-0.014	0.012	23.400	0.001	0.001	0.000	0.000	0.000	0.000
64	C	67	ALA	0	0.025	0.023	18.797	0.004	0.004	0.000	0.000	0.000	0.000
65	C	68	LYS	1	0.858	0.933	19.798	0.001	0.001	0.000	0.000	0.000	0.000
66	C	69	GLY	0	0.058	0.008	17.683	0.006	0.006	0.000	0.000	0.000	0.000
67	C	70	GLY	0	-0.027	-0.007	18.466	-0.005	-0.005	0.000	0.000	0.000	0.000
68	C	71	ILE	0	-0.017	-0.012	17.267	-0.014	-0.014	0.000	0.000	0.000	0.000
69	C	72	ARG	1	0.812	0.871	12.651	0.102	0.102	0.000	0.000	0.000	0.000
70	C	73	TYR	0	-0.006	0.013	17.172	-0.016	-0.016	0.000	0.000	0.000	0.000
71	C	74	HIS	0	0.036	0.005	15.290	-0.006	-0.006	0.000	0.000	0.000	0.000
72	C	75	PRO	0	-0.006	0.009	16.567	-0.025	-0.025	0.000	0.000	0.000	0.000
73	C	76	ASP	-1	-0.825	-0.925	12.295	-0.042	-0.042	0.000	0.000	0.000	0.000
74	C	77	VAL	0	-0.059	-0.002	11.412	-0.067	-0.067	0.000	0.000	0.000	0.000
75	C	78	THR	0	0.020	-0.006	7.578	-0.166	-0.166	0.000	0.000	0.000	0.000
76	C	79	LEU	0	0.016	0.006	7.785	-0.053	-0.053	0.000	0.000	0.000	0.000
77	C	80	ASP	-1	-0.775	-0.877	1.698	-12.998	-21.573	17.308	-5.510	-3.223	-0.057
78	C	81	GLU	-1	-0.764	-0.874	4.879	0.134	0.161	-0.001	-0.004	-0.022	0.000
79	C	82	VAL	0	-0.005	-0.001	6.994	0.259	0.259	0.000	0.000	0.000	0.000
80	C	83	LYS	1	0.855	0.932	4.075	-0.218	-0.150	-0.001	-0.012	-0.055	0.000
81	C	84	ALA	0	0.027	0.025	5.443	0.209	0.209	0.000	0.000	0.000	0.000
82	C	85	LEU	0	0.002	-0.006	7.364	0.077	0.077	0.000	0.000	0.000	0.000
83	C	86	ALA	0	-0.041	-0.018	10.661	0.033	0.033	0.000	0.000	0.000	0.000
84	C	87	PHE	0	0.012	-0.006	9.573	0.027	0.027	0.000	0.000	0.000	0.000
85	C	88	TRP	0	0.032	0.015	9.818	0.015	0.015	0.000	0.000	0.000	0.000
86	C	89	MET	0	-0.072	-0.020	13.339	-0.006	-0.006	0.000	0.000	0.000	0.000
87	C	90	THR	0	-0.013	-0.033	15.236	-0.013	-0.013	0.000	0.000	0.000	0.000
88	C	91	TRP	0	0.021	-0.002	12.843	-0.027	-0.027	0.000	0.000	0.000	0.000
89	C	92	LYS	1	0.833	0.934	17.332	-0.050	-0.050	0.000	0.000	0.000	0.000
90	C	93	THR	0	-0.016	-0.018	19.148	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	94	ALA	0	-0.001	0.013	20.745	-0.004	-0.004	0.000	0.000	0.000	0.000
92	C	95	VAL	0	0.013	0.002	21.188	-0.004	-0.004	0.000	0.000	0.000	0.000
93	C	96	MET	0	-0.030	-0.012	23.537	-0.002	-0.002	0.000	0.000	0.000	0.000
94	C	97	ASN	0	-0.029	-0.007	25.161	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	98	LEU	0	0.033	0.018	24.174	-0.003	-0.003	0.000	0.000	0.000	0.000
96	C	99	PRO	0	-0.013	0.029	25.409	0.002	0.002	0.000	0.000	0.000	0.000
97	C	100	PHE	0	-0.020	-0.040	22.732	-0.003	-0.003	0.000	0.000	0.000	0.000
98	C	101	GLY	0	0.009	0.003	20.706	0.004	0.004	0.000	0.000	0.000	0.000
99	C	102	GLY	0	0.022	-0.001	16.623	0.000	0.000	0.000	0.000	0.000	0.000
100	C	103	GLY	0	0.003	-0.012	15.219	0.005	0.005	0.000	0.000	0.000	0.000
101	C	104	LYS	1	0.843	0.919	13.026	0.055	0.055	0.000	0.000	0.000	0.000
102	C	105	GLY	0	0.032	0.011	14.536	-0.005	-0.005	0.000	0.000	0.000	0.000
103	C	106	GLY	0	-0.018	0.001	15.087	0.007	0.007	0.000	0.000	0.000	0.000
104	C	107	VAL	0	-0.008	0.003	15.874	-0.013	-0.013	0.000	0.000	0.000	0.000
105	C	108	ARG	1	0.902	0.955	12.970	0.247	0.247	0.000	0.000	0.000	0.000
106	C	109	VAL	0	0.017	0.007	16.913	0.012	0.012	0.000	0.000	0.000	0.000
107	C	110	ASP	-1	-0.813	-0.895	19.990	-0.014	-0.014	0.000	0.000	0.000	0.000
108	C	111	PRO	0	0.003	-0.018	21.798	0.004	0.004	0.000	0.000	0.000	0.000
109	C	112	LYS	1	0.926	0.964	24.489	-0.006	-0.006	0.000	0.000	0.000	0.000
110	C	113	LYS	1	0.827	0.911	24.544	0.012	0.012	0.000	0.000	0.000	0.000
111	C	114	LEU	0	0.021	0.028	25.478	-0.002	-0.002	0.000	0.000	0.000	0.000
112	C	115	SER	0	-0.019	-0.044	28.936	0.003	0.003	0.000	0.000	0.000	0.000
113	C	116	ARG	1	0.851	0.898	31.231	0.007	0.007	0.000	0.000	0.000	0.000
114	C	117	ARG	1	0.968	0.979	32.204	0.013	0.013	0.000	0.000	0.000	0.000
115	C	118	GLU	-1	-0.719	-0.825	29.796	-0.027	-0.027	0.000	0.000	0.000	0.000
116	C	119	LEU	0	-0.005	0.010	25.202	-0.004	-0.004	0.000	0.000	0.000	0.000
117	C	120	GLU	-1	-0.819	-0.886	28.041	-0.023	-0.023	0.000	0.000	0.000	0.000
118	C	121	ARG	1	0.838	0.883	30.077	0.024	0.024	0.000	0.000	0.000	0.000
119	C	122	LEU	0	0.011	0.011	22.781	-0.002	-0.002	0.000	0.000	0.000	0.000
120	C	123	SER	0	-0.057	-0.050	25.273	-0.005	-0.005	0.000	0.000	0.000	0.000
121	C	124	ARG	1	0.771	0.861	26.265	0.020	0.020	0.000	0.000	0.000	0.000
122	C	125	ARG	1	0.841	0.900	26.401	0.049	0.049	0.000	0.000	0.000	0.000
123	C	126	PHE	0	0.006	0.003	18.279	-0.003	-0.003	0.000	0.000	0.000	0.000
124	C	127	PHE	0	0.029	-0.002	23.990	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	128	ARG	1	0.813	0.877	25.264	0.032	0.032	0.000	0.000	0.000	0.000
126	C	129	GLU	-1	-0.836	-0.900	23.404	-0.057	-0.057	0.000	0.000	0.000	0.000
127	C	130	ILE	0	-0.060	-0.023	19.686	-0.004	-0.004	0.000	0.000	0.000	0.000
128	C	131	GLN	0	-0.011	-0.011	22.742	0.005	0.005	0.000	0.000	0.000	0.000
129	C	132	VAL	0	-0.011	-0.005	24.403	0.003	0.003	0.000	0.000	0.000	0.000
130	C	133	ILE	0	-0.052	-0.025	19.549	0.004	0.004	0.000	0.000	0.000	0.000
131	C	134	ILE	0	-0.039	0.000	21.718	0.005	0.005	0.000	0.000	0.000	0.000
132	C	135	GLY	0	0.067	0.033	24.266	0.000	0.000	0.000	0.000	0.000	0.000
133	C	136	PRO	0	0.018	0.013	26.656	0.001	0.001	0.000	0.000	0.000	0.000
134	C	137	TYR	0	0.040	0.017	28.447	0.002	0.002	0.000	0.000	0.000	0.000
135	C	138	ASN	0	-0.079	-0.043	24.647	0.001	0.001	0.000	0.000	0.000	0.000
136	C	139	ASP	-1	-0.777	-0.860	19.679	-0.027	-0.027	0.000	0.000	0.000	0.000
137	C	140	ILE	0	0.019	0.043	22.879	-0.003	-0.003	0.000	0.000	0.000	0.000
138	C	141	PRO	0	0.017	0.015	21.292	0.002	0.002	0.000	0.000	0.000	0.000
139	C	142	ALA	0	0.051	0.017	21.539	0.006	0.006	0.000	0.000	0.000	0.000
140	C	143	PRO	0	0.011	0.026	21.467	-0.008	-0.008	0.000	0.000	0.000	0.000
141	C	144	ASP	-1	-0.800	-0.888	16.632	-0.041	-0.041	0.000	0.000	0.000	0.000
142	C	145	VAL	0	-0.010	-0.004	17.052	0.008	0.008	0.000	0.000	0.000	0.000
143	C	146	ASN	0	-0.081	-0.051	19.494	-0.002	-0.002	0.000	0.000	0.000	0.000
144	C	147	THR	0	0.029	0.025	21.132	0.000	0.000	0.000	0.000	0.000	0.000
145	C	148	ASN	0	0.000	-0.024	23.708	0.002	0.002	0.000	0.000	0.000	0.000
146	C	149	ALA	0	0.081	0.034	26.729	-0.003	-0.003	0.000	0.000	0.000	0.000
147	C	150	ASP	-1	-0.808	-0.873	29.677	-0.007	-0.007	0.000	0.000	0.000	0.000
148	C	151	VAL	0	-0.014	-0.013	24.693	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	152	ILE	0	-0.026	-0.014	23.893	-0.003	-0.003	0.000	0.000	0.000	0.000
150	C	153	ALA	0	0.026	0.012	27.742	0.000	0.000	0.000	0.000	0.000	0.000
151	C	154	TRP	0	-0.006	0.003	28.629	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	155	TYR	0	-0.045	-0.022	22.863	-0.003	-0.003	0.000	0.000	0.000	0.000
153	C	156	MET	0	-0.018	-0.003	28.636	0.000	0.000	0.000	0.000	0.000	0.000
154	C	157	ASP	-1	-0.784	-0.869	31.154	-0.016	-0.016	0.000	0.000	0.000	0.000
155	C	158	GLU	-1	-0.789	-0.868	30.235	-0.029	-0.029	0.000	0.000	0.000	0.000
156	C	159	TYR	0	0.019	0.015	28.453	0.000	0.000	0.000	0.000	0.000	0.000
157	C	160	GLU	-1	-0.778	-0.884	31.578	-0.011	-0.011	0.000	0.000	0.000	0.000
158	C	161	MET	0	-0.048	-0.015	35.161	0.001	0.001	0.000	0.000	0.000	0.000
159	C	162	ASN	0	-0.096	-0.050	32.395	-0.002	-0.002	0.000	0.000	0.000	0.000
160	C	163	VAL	0	-0.042	-0.033	32.486	0.000	0.000	0.000	0.000	0.000	0.000
161	C	164	GLY	0	-0.007	0.002	35.181	0.001	0.001	0.000	0.000	0.000	0.000
162	C	165	HIS	0	-0.069	-0.047	36.662	0.001	0.001	0.000	0.000	0.000	0.000
163	C	166	THR	0	0.019	0.008	37.054	-0.001	-0.001	0.000	0.000	0.000	0.000
164	C	167	VAL	0	-0.107	-0.033	32.015	0.001	0.001	0.000	0.000	0.000	0.000
165	C	168	LEU	0	0.021	-0.004	32.978	0.001	0.001	0.000	0.000	0.000	0.000
166	C	169	GLY	0	0.092	0.061	31.351	0.001	0.001	0.000	0.000	0.000	0.000
167	C	170	ILE	0	-0.079	-0.044	27.034	0.001	0.001	0.000	0.000	0.000	0.000
168	C	171	VAL	0	-0.016	-0.017	25.404	-0.003	-0.003	0.000	0.000	0.000	0.000
169	C	172	THR	0	-0.050	-0.017	25.805	0.001	0.001	0.000	0.000	0.000	0.000
170	C	173	GLY	0	-0.032	-0.039	26.822	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	174	LYS	1	0.793	0.900	28.228	0.004	0.004	0.000	0.000	0.000	0.000
172	C	175	PRO	0	0.008	0.004	31.148	0.002	0.002	0.000	0.000	0.000	0.000
173	C	176	VAL	0	-0.004	0.000	34.258	0.000	0.000	0.000	0.000	0.000	0.000
174	C	177	GLU	-1	-0.941	-0.979	36.684	0.001	0.001	0.000	0.000	0.000	0.000
175	C	178	LEU	0	-0.044	-0.032	34.961	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	179	GLY	0	0.074	0.037	35.311	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	180	GLY	0	-0.033	0.018	32.963	0.000	0.000	0.000	0.000	0.000	0.000
178	C	181	SER	0	0.031	0.011	32.755	0.001	0.001	0.000	0.000	0.000	0.000
179	C	182	LYS	1	0.943	0.968	34.255	-0.005	-0.005	0.000	0.000	0.000	0.000
180	C	183	GLY	0	0.062	0.012	34.713	0.000	0.000	0.000	0.000	0.000	0.000
181	C	184	ARG	1	0.836	0.912	28.984	-0.004	-0.004	0.000	0.000	0.000	0.000
182	C	185	GLU	-1	-0.837	-0.908	29.808	0.010	0.010	0.000	0.000	0.000	0.000
183	C	186	GLU	-1	-0.746	-0.829	30.386	0.018	0.018	0.000	0.000	0.000	0.000
184	C	187	ALA	0	0.002	0.018	28.707	0.002	0.002	0.000	0.000	0.000	0.000
185	C	188	THR	0	-0.001	-0.012	24.474	0.001	0.001	0.000	0.000	0.000	0.000
186	C	189	GLY	0	0.043	0.035	27.436	0.003	0.003	0.000	0.000	0.000	0.000
187	C	190	ARG	1	0.784	0.834	30.023	-0.017	-0.017	0.000	0.000	0.000	0.000
188	C	191	GLY	0	-0.003	0.004	28.721	0.000	0.000	0.000	0.000	0.000	0.000
189	C	192	VAL	0	0.056	0.015	26.532	0.001	0.001	0.000	0.000	0.000	0.000
190	C	193	LYS	1	0.835	0.901	29.122	-0.021	-0.021	0.000	0.000	0.000	0.000
191	C	194	VAL	0	-0.053	-0.025	32.026	0.000	0.000	0.000	0.000	0.000	0.000
192	C	195	CYS	0	-0.051	-0.016	28.676	0.000	0.000	0.000	0.000	0.000	0.000
193	C	196	ALA	0	0.024	0.014	31.002	0.000	0.000	0.000	0.000	0.000	0.000
194	C	197	GLY	0	0.010	0.000	32.323	0.000	0.000	0.000	0.000	0.000	0.000
195	C	198	LEU	0	0.033	0.024	32.842	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	199	ALA	0	-0.022	-0.009	30.764	0.000	0.000	0.000	0.000	0.000	0.000
197	C	200	MET	0	-0.029	0.007	32.796	0.000	0.000	0.000	0.000	0.000	0.000
198	C	201	ASP	-1	-0.858	-0.923	35.991	0.024	0.024	0.000	0.000	0.000	0.000
199	C	202	VAL	0	-0.060	-0.032	32.135	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	203	LEU	0	-0.100	-0.057	31.917	0.000	0.000	0.000	0.000	0.000	0.000
201	C	204	GLY	0	-0.017	0.001	35.921	0.000	0.000	0.000	0.000	0.000	0.000
202	C	205	ILE	0	-0.131	-0.070	35.863	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	206	ASP	-1	-0.793	-0.910	39.700	0.023	0.023	0.000	0.000	0.000	0.000
204	C	207	PRO	0	0.017	-0.004	39.575	0.001	0.001	0.000	0.000	0.000	0.000
205	C	208	LYS	1	0.989	1.015	40.749	-0.019	-0.019	0.000	0.000	0.000	0.000
206	C	209	LYS	1	0.912	0.958	43.079	-0.027	-0.027	0.000	0.000	0.000	0.000
207	C	210	ALA	0	-0.018	0.004	37.667	0.001	0.001	0.000	0.000	0.000	0.000
208	C	211	THR	0	-0.025	-0.023	37.873	0.000	0.000	0.000	0.000	0.000	0.000
209	C	212	VAL	0	-0.010	-0.026	32.614	0.002	0.002	0.000	0.000	0.000	0.000
210	C	213	ALA	0	0.033	0.030	31.547	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	214	VAL	0	-0.027	-0.019	28.923	0.003	0.003	0.000	0.000	0.000	0.000
212	C	215	GLN	0	0.034	0.026	23.563	0.001	0.001	0.000	0.000	0.000	0.000
213	C	216	GLY	0	0.043	0.035	25.802	0.003	0.003	0.000	0.000	0.000	0.000
214	C	217	PHE	0	0.014	-0.016	26.909	-0.005	-0.005	0.000	0.000	0.000	0.000
215	C	218	GLY	0	0.031	0.029	26.815	-0.004	-0.004	0.000	0.000	0.000	0.000
216	C	219	ASN	0	-0.021	-0.029	26.981	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	220	VAL	0	0.022	-0.003	24.202	-0.001	-0.001	0.000	0.000	0.000	0.000
218	C	221	GLY	0	0.074	0.038	27.397	0.000	0.000	0.000	0.000	0.000	0.000
219	C	222	GLN	0	-0.034	-0.019	28.896	-0.003	-0.003	0.000	0.000	0.000	0.000
220	C	223	PHE	0	0.068	0.028	31.240	-0.001	-0.001	0.000	0.000	0.000	0.000
221	C	224	ALA	0	0.000	0.012	29.618	-0.001	-0.001	0.000	0.000	0.000	0.000
222	C	225	ALA	0	0.013	0.006	31.764	-0.001	-0.001	0.000	0.000	0.000	0.000
223	C	226	LEU	0	-0.024	-0.020	34.080	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	227	LEU	0	-0.025	-0.014	34.046	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	228	ILE	0	0.002	0.004	31.938	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	229	SER	0	-0.034	-0.004	36.409	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	230	GLN	0	-0.019	-0.021	39.331	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	231	GLU	-1	-0.828	-0.882	39.031	0.019	0.019	0.000	0.000	0.000	0.000
229	C	232	LEU	0	-0.055	-0.027	36.109	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	233	GLY	0	-0.011	0.006	40.219	0.000	0.000	0.000	0.000	0.000	0.000
231	C	234	SER	0	-0.037	-0.026	38.112	0.000	0.000	0.000	0.000	0.000	0.000
232	C	235	LYS	1	0.882	0.939	39.896	-0.028	-0.028	0.000	0.000	0.000	0.000
233	C	236	VAL	0	0.018	0.007	34.865	0.002	0.002	0.000	0.000	0.000	0.000
234	C	237	VAL	0	0.021	0.016	36.496	-0.001	-0.001	0.000	0.000	0.000	0.000
235	C	238	ALA	0	0.018	0.008	34.042	0.000	0.000	0.000	0.000	0.000	0.000
236	C	239	VAL	0	-0.024	0.008	31.996	0.001	0.001	0.000	0.000	0.000	0.000
237	C	240	SER	0	0.021	-0.014	27.677	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	241	ASP	-1	-0.811	-0.898	29.307	0.042	0.042	0.000	0.000	0.000	0.000
239	C	242	SER	0	-0.013	-0.012	25.287	0.005	0.005	0.000	0.000	0.000	0.000
240	C	243	ARG	1	0.884	0.938	26.739	-0.040	-0.040	0.000	0.000	0.000	0.000
241	C	244	GLY	0	0.063	0.020	29.473	0.004	0.004	0.000	0.000	0.000	0.000
242	C	245	GLY	0	0.027	0.021	31.030	0.000	0.000	0.000	0.000	0.000	0.000
243	C	246	ILE	0	-0.080	-0.015	32.820	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	247	TYR	0	0.083	0.032	36.158	0.000	0.000	0.000	0.000	0.000	0.000
245	C	248	ASN	0	0.052	-0.009	38.072	-0.003	-0.003	0.000	0.000	0.000	0.000
246	C	249	PRO	0	-0.004	0.012	41.087	0.000	0.000	0.000	0.000	0.000	0.000
247	C	250	GLU	-1	-0.857	-0.908	42.057	0.024	0.024	0.000	0.000	0.000	0.000
248	C	251	GLY	0	-0.030	-0.012	41.256	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	252	PHE	0	-0.070	-0.034	37.974	-0.001	-0.001	0.000	0.000	0.000	0.000
250	C	253	ASP	-1	-0.798	-0.892	41.115	0.021	0.021	0.000	0.000	0.000	0.000
251	C	254	VAL	0	-0.040	-0.039	36.157	0.000	0.000	0.000	0.000	0.000	0.000
252	C	255	GLU	-1	-0.745	-0.839	38.901	0.019	0.019	0.000	0.000	0.000	0.000
253	C	256	GLU	-1	-0.855	-0.902	40.907	0.021	0.021	0.000	0.000	0.000	0.000
254	C	257	LEU	0	0.003	-0.013	36.789	0.000	0.000	0.000	0.000	0.000	0.000
255	C	258	ILE	0	-0.042	-0.017	35.489	0.001	0.001	0.000	0.000	0.000	0.000
256	C	259	ARG	1	0.749	0.844	37.531	-0.019	-0.019	0.000	0.000	0.000	0.000
257	C	260	TYR	0	0.030	0.026	38.284	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	261	LYS	1	0.818	0.921	30.401	-0.036	-0.036	0.000	0.000	0.000	0.000
259	C	262	LYS	1	0.869	0.944	35.320	-0.019	-0.019	0.000	0.000	0.000	0.000
260	C	263	GLU	-1	-0.905	-0.939	37.135	0.018	0.018	0.000	0.000	0.000	0.000
261	C	264	HIS	1	0.800	0.894	38.370	-0.023	-0.023	0.000	0.000	0.000	0.000
262	C	265	GLY	0	0.034	0.017	34.375	0.001	0.001	0.000	0.000	0.000	0.000
263	C	266	THR	0	-0.107	-0.055	31.837	0.003	0.003	0.000	0.000	0.000	0.000
264	C	267	VAL	0	0.088	0.030	32.682	-0.002	-0.002	0.000	0.000	0.000	0.000
265	C	268	VAL	0	0.019	0.017	33.226	-0.001	-0.001	0.000	0.000	0.000	0.000
266	C	269	THR	0	-0.122	-0.068	36.115	-0.002	-0.002	0.000	0.000	0.000	0.000
267	C	270	TYR	0	-0.044	-0.045	38.970	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	271	PRO	0	-0.008	-0.002	40.780	0.001	0.001	0.000	0.000	0.000	0.000
269	C	272	LYS	1	0.844	0.905	43.168	-0.025	-0.025	0.000	0.000	0.000	0.000
270	C	273	GLY	0	0.048	0.015	40.632	0.000	0.000	0.000	0.000	0.000	0.000
271	C	274	GLU	-1	-0.965	-0.963	39.969	0.038	0.038	0.000	0.000	0.000	0.000
272	C	275	ARG	1	0.915	0.946	36.041	-0.038	-0.038	0.000	0.000	0.000	0.000
273	C	276	ILE	0	0.051	0.049	33.170	0.000	0.000	0.000	0.000	0.000	0.000
274	C	277	THR	0	-0.034	-0.035	29.608	0.002	0.002	0.000	0.000	0.000	0.000
275	C	278	ASN	0	0.002	-0.013	25.941	-0.002	-0.002	0.000	0.000	0.000	0.000
276	C	279	GLU	-1	-0.800	-0.911	23.601	0.131	0.131	0.000	0.000	0.000	0.000
277	C	280	GLU	-1	-0.824	-0.900	27.117	0.060	0.060	0.000	0.000	0.000	0.000
278	C	281	LEU	0	-0.036	-0.011	28.648	-0.003	-0.003	0.000	0.000	0.000	0.000
279	C	282	LEU	0	-0.066	-0.032	23.715	-0.004	-0.004	0.000	0.000	0.000	0.000
280	C	283	GLU	-1	-0.898	-0.967	27.877	0.085	0.085	0.000	0.000	0.000	0.000
281	C	284	LEU	0	-0.033	-0.010	30.215	-0.005	-0.005	0.000	0.000	0.000	0.000
282	C	285	ASP	-1	-0.843	-0.905	32.864	0.049	0.049	0.000	0.000	0.000	0.000
283	C	286	VAL	0	-0.044	-0.020	32.664	-0.003	-0.003	0.000	0.000	0.000	0.000
284	C	287	ASP	-1	-0.823	-0.891	34.010	0.038	0.038	0.000	0.000	0.000	0.000
285	C	288	ILE	0	-0.003	-0.011	30.330	0.002	0.002	0.000	0.000	0.000	0.000
286	C	289	LEU	0	0.032	0.024	26.523	-0.001	-0.001	0.000	0.000	0.000	0.000
287	C	290	VAL	0	-0.035	-0.038	27.054	0.002	0.002	0.000	0.000	0.000	0.000
288	C	291	PRO	0	0.043	0.024	22.495	-0.001	-0.001	0.000	0.000	0.000	0.000
289	C	292	ALA	0	-0.043	-0.030	23.097	0.001	0.001	0.000	0.000	0.000	0.000
290	C	293	ALA	0	-0.004	-0.030	22.236	-0.007	-0.007	0.000	0.000	0.000	0.000
291	C	294	LEU	0	-0.045	-0.009	17.736	-0.008	-0.008	0.000	0.000	0.000	0.000
292	C	295	GLU	-1	-0.917	-0.957	11.763	0.237	0.237	0.000	0.000	0.000	0.000
293	C	296	GLY	0	-0.023	-0.014	15.962	0.010	0.010	0.000	0.000	0.000	0.000
294	C	297	ALA	0	-0.009	0.002	16.556	-0.007	-0.007	0.000	0.000	0.000	0.000
295	C	298	ILE	0	-0.024	-0.004	19.697	-0.008	-0.008	0.000	0.000	0.000	0.000
296	C	299	HIS	0	0.016	-0.004	17.678	0.026	0.026	0.000	0.000	0.000	0.000
297	C	300	ALA	0	0.052	0.012	17.941	-0.022	-0.022	0.000	0.000	0.000	0.000
298	C	301	GLY	0	-0.030	-0.009	19.642	-0.019	-0.019	0.000	0.000	0.000	0.000
299	C	302	ASN	0	-0.004	-0.021	22.387	-0.010	-0.010	0.000	0.000	0.000	0.000
300	C	303	ALA	0	0.046	0.047	21.312	-0.013	-0.013	0.000	0.000	0.000	0.000
301	C	304	GLU	-1	-0.824	-0.916	23.379	0.070	0.070	0.000	0.000	0.000	0.000
302	C	305	ARG	1	0.823	0.929	26.673	-0.097	-0.097	0.000	0.000	0.000	0.000
303	C	306	ILE	0	0.004	0.023	24.219	-0.006	-0.006	0.000	0.000	0.000	0.000
304	C	307	LYS	1	0.874	0.928	28.380	-0.054	-0.054	0.000	0.000	0.000	0.000
305	C	308	ALA	0	-0.042	0.004	29.126	-0.004	-0.004	0.000	0.000	0.000	0.000
306	C	309	LYS	1	0.889	0.932	30.126	-0.036	-0.036	0.000	0.000	0.000	0.000
307	C	310	ALA	0	-0.002	-0.005	28.924	-0.001	-0.001	0.000	0.000	0.000	0.000
308	C	311	VAL	0	0.022	0.012	23.629	0.000	0.000	0.000	0.000	0.000	0.000
309	C	312	VAL	0	-0.030	-0.019	25.051	0.001	0.001	0.000	0.000	0.000	0.000
310	C	313	GLU	-1	-0.721	-0.839	19.356	0.102	0.102	0.000	0.000	0.000	0.000
311	C	314	GLY	0	0.028	0.018	22.983	-0.005	-0.005	0.000	0.000	0.000	0.000
312	C	315	ALA	0	-0.050	-0.020	19.770	-0.008	-0.008	0.000	0.000	0.000	0.000
313	C	316	ASN	0	-0.040	-0.031	15.305	-0.003	-0.003	0.000	0.000	0.000	0.000
314	C	317	GLY	0	0.086	0.054	14.475	0.011	0.011	0.000	0.000	0.000	0.000
315	C	318	PRO	0	-0.058	-0.023	15.509	0.025	0.025	0.000	0.000	0.000	0.000
316	C	319	THR	0	-0.034	-0.029	18.004	0.011	0.011	0.000	0.000	0.000	0.000
317	C	320	THR	0	0.004	0.014	14.091	0.007	0.007	0.000	0.000	0.000	0.000
318	C	321	PRO	0	0.068	0.016	11.021	-0.029	-0.029	0.000	0.000	0.000	0.000
319	C	322	GLU	-1	-0.841	-0.927	13.493	0.268	0.268	0.000	0.000	0.000	0.000
320	C	323	ALA	0	-0.051	-0.025	16.587	-0.023	-0.023	0.000	0.000	0.000	0.000
321	C	324	ASP	-1	-0.771	-0.849	16.962	0.087	0.087	0.000	0.000	0.000	0.000
322	C	325	GLU	-1	-0.947	-0.959	17.215	0.069	0.069	0.000	0.000	0.000	0.000
323	C	326	ILE	0	-0.046	-0.022	20.250	-0.012	-0.012	0.000	0.000	0.000	0.000
324	C	327	LEU	0	0.004	-0.004	21.641	-0.010	-0.010	0.000	0.000	0.000	0.000
325	C	328	SER	0	-0.025	-0.018	22.033	-0.010	-0.010	0.000	0.000	0.000	0.000
326	C	329	ARG	1	0.813	0.894	24.269	-0.078	-0.078	0.000	0.000	0.000	0.000
327	C	330	ARG	1	0.742	0.857	26.171	-0.075	-0.075	0.000	0.000	0.000	0.000
328	C	331	GLY	0	-0.012	0.004	27.762	-0.003	-0.003	0.000	0.000	0.000	0.000
329	C	332	ILE	0	-0.074	-0.026	26.710	-0.003	-0.003	0.000	0.000	0.000	0.000
330	C	333	LEU	0	-0.023	-0.006	26.206	0.003	0.003	0.000	0.000	0.000	0.000
331	C	334	VAL	0	0.053	0.017	21.377	0.001	0.001	0.000	0.000	0.000	0.000
332	C	335	VAL	0	-0.026	-0.014	23.393	-0.001	-0.001	0.000	0.000	0.000	0.000
333	C	336	PRO	0	0.019	0.018	19.929	0.003	0.003	0.000	0.000	0.000	0.000
334	C	337	ASP	-1	-0.708	-0.851	16.841	0.081	0.081	0.000	0.000	0.000	0.000
335	C	338	ILE	0	-0.114	-0.076	16.703	-0.010	-0.010	0.000	0.000	0.000	0.000
336	C	339	LEU	0	0.016	0.009	19.507	-0.006	-0.006	0.000	0.000	0.000	0.000
337	C	340	ALA	0	0.034	0.010	23.254	-0.005	-0.005	0.000	0.000	0.000	0.000
338	C	341	ASN	0	-0.020	-0.018	19.571	-0.006	-0.006	0.000	0.000	0.000	0.000
339	C	342	ALA	0	0.003	-0.005	22.173	-0.004	-0.004	0.000	0.000	0.000	0.000
340	C	343	GLY	0	0.021	0.000	23.339	-0.004	-0.004	0.000	0.000	0.000	0.000
341	C	344	GLY	0	0.008	0.010	24.704	-0.003	-0.003	0.000	0.000	0.000	0.000
342	C	345	VAL	0	0.031	-0.003	20.781	-0.003	-0.003	0.000	0.000	0.000	0.000
343	C	346	THR	0	0.002	0.000	23.988	-0.002	-0.002	0.000	0.000	0.000	0.000
344	C	347	VAL	0	0.010	0.006	27.247	-0.002	-0.002	0.000	0.000	0.000	0.000
345	C	348	SER	0	0.006	0.008	25.536	-0.004	-0.004	0.000	0.000	0.000	0.000
346	C	349	TYR	0	-0.015	-0.002	27.235	-0.002	-0.002	0.000	0.000	0.000	0.000
347	C	350	PHE	0	0.042	0.005	28.482	-0.001	-0.001	0.000	0.000	0.000	0.000
348	C	351	GLU	-1	-0.825	-0.873	30.077	-0.003	-0.003	0.000	0.000	0.000	0.000
349	C	352	TRP	0	0.031	0.015	28.887	0.001	0.001	0.000	0.000	0.000	0.000
350	C	353	VAL	0	-0.039	-0.023	31.010	-0.001	-0.001	0.000	0.000	0.000	0.000
351	C	354	GLN	0	-0.023	-0.035	33.736	-0.001	-0.001	0.000	0.000	0.000	0.000
352	C	355	ASP	-1	-0.757	-0.898	32.431	-0.004	-0.004	0.000	0.000	0.000	0.000
353	C	356	LEU	0	-0.062	-0.017	32.466	-0.001	-0.001	0.000	0.000	0.000	0.000
354	C	357	GLN	0	-0.063	-0.030	35.975	0.000	0.000	0.000	0.000	0.000	0.000
355	C	358	SER	0	-0.054	-0.032	38.528	0.000	0.000	0.000	0.000	0.000	0.000
356	C	359	PHE	0	-0.030	0.003	39.881	0.000	0.000	0.000	0.000	0.000	0.000
357	C	360	PHE	0	-0.015	-0.014	36.050	0.001	0.001	0.000	0.000	0.000	0.000
358	C	361	TRP	0	-0.027	-0.009	35.347	0.001	0.001	0.000	0.000	0.000	0.000
359	C	362	ASP	-1	-0.902	-0.942	39.793	0.007	0.007	0.000	0.000	0.000	0.000
360	C	363	LEU	0	0.026	-0.010	37.621	0.000	0.000	0.000	0.000	0.000	0.000
361	C	364	ASP	-1	-0.858	-0.920	38.985	0.012	0.012	0.000	0.000	0.000	0.000
362	C	365	GLN	0	-0.016	-0.012	40.100	0.001	0.001	0.000	0.000	0.000	0.000
363	C	366	VAL	0	0.014	0.005	34.000	0.001	0.001	0.000	0.000	0.000	0.000
364	C	367	ARG	1	0.819	0.888	35.085	-0.013	-0.013	0.000	0.000	0.000	0.000
365	C	368	ASN	0	-0.011	-0.018	35.915	0.002	0.002	0.000	0.000	0.000	0.000
366	C	369	ALA	0	-0.012	0.006	35.135	0.001	0.001	0.000	0.000	0.000	0.000
367	C	370	LEU	0	0.002	0.007	29.520	0.001	0.001	0.000	0.000	0.000	0.000
368	C	371	GLU	-1	-0.785	-0.900	32.227	0.023	0.023	0.000	0.000	0.000	0.000
369	C	372	LYS	1	0.923	0.968	34.184	-0.012	-0.012	0.000	0.000	0.000	0.000
370	C	373	MET	0	-0.016	-0.015	29.561	0.000	0.000	0.000	0.000	0.000	0.000
371	C	374	MET	0	-0.047	0.001	27.053	0.001	0.001	0.000	0.000	0.000	0.000
372	C	375	LYS	1	0.963	0.979	30.552	-0.019	-0.019	0.000	0.000	0.000	0.000
373	C	376	GLY	0	-0.010	0.012	32.606	0.001	0.001	0.000	0.000	0.000	0.000
374	C	377	ALA	0	0.052	0.024	26.841	0.001	0.001	0.000	0.000	0.000	0.000
375	C	378	PHE	0	0.045	0.013	28.458	0.002	0.002	0.000	0.000	0.000	0.000
376	C	379	ASN	0	0.005	-0.018	29.546	0.001	0.001	0.000	0.000	0.000	0.000
377	C	380	ASP	-1	-0.865	-0.917	29.037	0.023	0.023	0.000	0.000	0.000	0.000
378	C	381	VAL	0	-0.020	-0.017	24.840	0.000	0.000	0.000	0.000	0.000	0.000
379	C	382	MET	0	-0.005	-0.007	27.400	0.002	0.002	0.000	0.000	0.000	0.000
380	C	383	LYS	1	0.896	0.942	29.812	-0.022	-0.022	0.000	0.000	0.000	0.000
381	C	384	VAL	0	-0.024	-0.012	25.232	-0.001	-0.001	0.000	0.000	0.000	0.000
382	C	385	LYS	1	0.915	0.948	25.896	-0.041	-0.041	0.000	0.000	0.000	0.000
383	C	386	GLU	-1	-0.931	-0.962	27.472	0.025	0.025	0.000	0.000	0.000	0.000
384	C	387	LYS	1	0.846	0.931	28.396	-0.022	-0.022	0.000	0.000	0.000	0.000
385	C	388	TYR	0	0.000	-0.013	25.356	-0.001	-0.001	0.000	0.000	0.000	0.000
386	C	389	ASN	0	-0.037	0.005	26.570	0.001	0.001	0.000	0.000	0.000	0.000
387	C	390	VAL	0	0.020	0.030	22.349	0.001	0.001	0.000	0.000	0.000	0.000
388	C	391	ASP	-1	-0.770	-0.870	20.279	0.063	0.063	0.000	0.000	0.000	0.000
389	C	392	MET	0	0.013	-0.012	22.453	0.000	0.000	0.000	0.000	0.000	0.000
390	C	393	ARG	1	0.765	0.834	15.913	-0.106	-0.106	0.000	0.000	0.000	0.000
391	C	394	THR	0	-0.014	-0.041	18.717	0.000	0.000	0.000	0.000	0.000	0.000
392	C	395	ALA	0	-0.017	-0.003	19.681	-0.002	-0.002	0.000	0.000	0.000	0.000
393	C	396	ALA	0	0.001	-0.003	20.832	-0.003	-0.003	0.000	0.000	0.000	0.000
394	C	397	TYR	0	0.009	-0.008	14.655	0.002	0.002	0.000	0.000	0.000	0.000
395	C	398	ILE	0	0.036	0.033	19.026	0.001	0.001	0.000	0.000	0.000	0.000
396	C	399	LEU	0	-0.008	0.006	21.545	-0.002	-0.002	0.000	0.000	0.000	0.000
397	C	400	ALA	0	-0.054	-0.021	19.425	-0.003	-0.003	0.000	0.000	0.000	0.000
398	C	401	ILE	0	0.006	-0.018	16.240	-0.001	-0.001	0.000	0.000	0.000	0.000
399	C	402	ASP	-1	-0.971	-0.968	19.930	0.022	0.022	0.000	0.000	0.000	0.000
400	C	403	ARG	1	0.828	0.906	23.643	-0.031	-0.031	0.000	0.000	0.000	0.000
401	C	404	VAL	0	-0.020	-0.017	19.041	-0.004	-0.004	0.000	0.000	0.000	0.000
402	C	405	ALA	0	0.050	0.059	21.884	-0.003	-0.003	0.000	0.000	0.000	0.000
403	C	406	TYR	0	0.043	0.018	23.055	-0.005	-0.005	0.000	0.000	0.000	0.000
404	C	407	ALA	0	-0.011	-0.006	24.976	-0.003	-0.003	0.000	0.000	0.000	0.000
405	C	408	THR	0	-0.050	-0.058	21.789	-0.002	-0.002	0.000	0.000	0.000	0.000
406	C	409	LYS	1	0.782	0.883	24.608	-0.018	-0.018	0.000	0.000	0.000	0.000
407	C	410	LYS	1	0.871	0.944	27.327	-0.011	-0.011	0.000	0.000	0.000	0.000
408	C	411	ARG	1	0.870	0.957	26.092	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:4:SER)