FMO DATABASE

FMODB ID: R8598

Calculation Name: 5J98-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J98

Chain ID: C

ChEMBL ID:

UniProt ID: A7LM73

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	417
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6485686.519403
FMO2-HF: Nuclear repulsion	6326254.066323
FMO2-HF: Total energy	-159432.45308
FMO2-MP2: Total energy	-159904.265959

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:1:ASP)

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

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.
1.309	6.829	0.597	-2.907	-3.21	0.012

Interaction energy analysis for fragmet #1(C:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.997 / q_NPA : -1.010

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	3	PRO	0	0.001	0.015	2.745	-15.144	-9.624	0.597	-2.907	-3.210	0.012
4	C	4	PRO	0	0.002	0.004	5.541	-2.144	-2.144	0.000	0.000	0.000	0.000
5	C	5	ASP	-1	-0.806	-0.895	9.334	24.792	24.792	0.000	0.000	0.000	0.000
6	C	6	PRO	0	-0.075	-0.034	11.235	-1.672	-1.672	0.000	0.000	0.000	0.000
7	C	7	THR	0	-0.051	-0.041	13.744	-1.916	-1.916	0.000	0.000	0.000	0.000
8	C	8	PRO	0	-0.042	-0.021	16.154	-0.336	-0.336	0.000	0.000	0.000	0.000
9	C	9	ALA	0	0.027	0.019	19.766	0.075	0.075	0.000	0.000	0.000	0.000
10	C	10	LYS	1	0.944	0.966	20.665	-14.862	-14.862	0.000	0.000	0.000	0.000
11	C	11	PHE	0	0.011	0.007	23.769	-0.009	-0.009	0.000	0.000	0.000	0.000
12	C	12	PHE	0	-0.002	-0.014	24.982	0.012	0.012	0.000	0.000	0.000	0.000
13	C	13	VAL	0	0.007	0.005	28.445	-0.105	-0.105	0.000	0.000	0.000	0.000
14	C	14	PRO	0	-0.025	0.007	30.937	0.032	0.032	0.000	0.000	0.000	0.000
15	C	15	ILE	0	0.017	-0.007	32.290	-0.333	-0.333	0.000	0.000	0.000	0.000
16	C	16	PRO	0	-0.017	-0.003	34.256	0.212	0.212	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.020	0.014	36.179	0.014	0.014	0.000	0.000	0.000	0.000
18	C	18	HIS	0	0.036	0.021	32.203	-0.047	-0.047	0.000	0.000	0.000	0.000
19	C	19	SER	0	-0.025	-0.042	37.344	-0.256	-0.256	0.000	0.000	0.000	0.000
20	C	20	TRP	0	0.026	0.009	40.472	-0.092	-0.092	0.000	0.000	0.000	0.000
21	C	21	ALA	0	-0.030	-0.011	43.780	-0.148	-0.148	0.000	0.000	0.000	0.000
22	C	22	HIS	0	-0.038	-0.004	41.027	-0.008	-0.008	0.000	0.000	0.000	0.000
23	C	23	GLY	0	0.095	0.050	43.896	0.048	0.048	0.000	0.000	0.000	0.000
24	C	24	THR	0	-0.045	-0.033	44.247	0.009	0.009	0.000	0.000	0.000	0.000
25	C	25	ASN	0	-0.041	-0.012	41.861	0.042	0.042	0.000	0.000	0.000	0.000
26	C	26	THR	0	0.031	0.007	37.956	0.147	0.147	0.000	0.000	0.000	0.000
27	C	27	SER	0	-0.032	0.000	34.508	-0.025	-0.025	0.000	0.000	0.000	0.000
28	C	28	GLU	-1	-0.943	-0.976	36.419	8.152	8.152	0.000	0.000	0.000	0.000
29	C	29	PRO	0	-0.048	-0.017	31.405	0.071	0.071	0.000	0.000	0.000	0.000
30	C	30	THR	0	0.041	0.011	33.246	-0.194	-0.194	0.000	0.000	0.000	0.000
31	C	31	ASN	0	-0.019	-0.003	30.954	0.189	0.189	0.000	0.000	0.000	0.000
32	C	32	THR	0	0.015	0.012	33.954	-0.263	-0.263	0.000	0.000	0.000	0.000
33	C	33	LEU	0	0.003	-0.001	34.923	0.201	0.201	0.000	0.000	0.000	0.000
34	C	34	ARG	1	0.908	0.954	35.693	-8.621	-8.621	0.000	0.000	0.000	0.000
35	C	35	LEU	0	0.009	0.004	33.511	0.149	0.149	0.000	0.000	0.000	0.000
36	C	36	ASP	-1	-0.906	-0.950	32.810	10.081	10.081	0.000	0.000	0.000	0.000
37	C	37	GLY	0	0.006	-0.003	30.038	-0.174	-0.174	0.000	0.000	0.000	0.000
38	C	38	GLY	0	0.008	0.016	30.051	0.319	0.319	0.000	0.000	0.000	0.000
39	C	39	VAL	0	-0.021	-0.020	31.461	-0.222	-0.222	0.000	0.000	0.000	0.000
40	C	40	VAL	0	0.008	0.013	34.197	-0.208	-0.208	0.000	0.000	0.000	0.000
41	C	41	GLY	0	-0.016	-0.024	37.156	-0.093	-0.093	0.000	0.000	0.000	0.000
42	C	42	VAL	0	-0.078	-0.033	40.879	0.017	0.017	0.000	0.000	0.000	0.000
43	C	43	GLY	0	0.039	0.024	44.032	0.006	0.006	0.000	0.000	0.000	0.000
44	C	44	ARG	1	0.899	0.931	45.652	-6.731	-6.731	0.000	0.000	0.000	0.000
45	C	45	SER	0	-0.037	-0.047	48.765	0.107	0.107	0.000	0.000	0.000	0.000
46	C	46	ASP	-1	-0.868	-0.933	51.725	5.990	5.990	0.000	0.000	0.000	0.000
47	C	47	ASP	-1	-0.922	-0.915	55.071	5.791	5.791	0.000	0.000	0.000	0.000
48	C	48	ILE	0	-0.106	-0.050	51.390	-0.044	-0.044	0.000	0.000	0.000	0.000
49	C	49	GLY	0	0.066	0.046	53.333	0.074	0.074	0.000	0.000	0.000	0.000
50	C	50	THR	0	0.011	-0.009	50.856	0.145	0.145	0.000	0.000	0.000	0.000
51	C	51	SER	0	-0.029	-0.015	51.379	-0.137	-0.137	0.000	0.000	0.000	0.000
52	C	52	ASP	-1	-0.878	-0.928	53.306	5.670	5.670	0.000	0.000	0.000	0.000
53	C	53	THR	0	-0.063	-0.054	53.500	-0.067	-0.067	0.000	0.000	0.000	0.000
54	C	54	ALA	0	0.012	0.013	55.898	0.024	0.024	0.000	0.000	0.000	0.000
55	C	55	ILE	0	0.062	0.014	56.270	-0.114	-0.114	0.000	0.000	0.000	0.000
56	C	56	SER	0	0.006	0.006	59.083	-0.073	-0.073	0.000	0.000	0.000	0.000
57	C	57	GLY	0	0.024	0.018	60.579	-0.098	-0.098	0.000	0.000	0.000	0.000
58	C	58	ILE	0	-0.011	0.001	59.996	-0.083	-0.083	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.045	-0.030	62.737	-0.102	-0.102	0.000	0.000	0.000	0.000
60	C	60	GLY	0	0.036	0.030	65.154	-0.085	-0.085	0.000	0.000	0.000	0.000
61	C	61	VAL	0	-0.038	-0.012	66.133	-0.096	-0.096	0.000	0.000	0.000	0.000
62	C	62	TYR	0	-0.014	-0.017	68.656	-0.003	-0.003	0.000	0.000	0.000	0.000
63	C	63	GLY	0	-0.007	-0.014	72.028	0.023	0.023	0.000	0.000	0.000	0.000
64	C	64	LEU	0	-0.040	-0.015	72.919	-0.038	-0.038	0.000	0.000	0.000	0.000
65	C	65	LEU	0	-0.011	-0.006	75.164	0.042	0.042	0.000	0.000	0.000	0.000
66	C	66	LYS	1	0.842	0.906	78.250	-3.956	-3.956	0.000	0.000	0.000	0.000
67	C	67	PRO	0	0.001	-0.001	81.393	-0.019	-0.019	0.000	0.000	0.000	0.000
68	C	68	PHE	0	-0.031	-0.019	84.245	-0.011	-0.011	0.000	0.000	0.000	0.000
69	C	69	ASP	-1	-0.811	-0.892	87.792	3.608	3.608	0.000	0.000	0.000	0.000
70	C	70	TRP	0	0.024	0.003	91.339	-0.019	-0.019	0.000	0.000	0.000	0.000
71	C	71	ASN	0	0.032	-0.004	93.486	-0.024	-0.024	0.000	0.000	0.000	0.000
72	C	72	ALA	0	0.046	0.017	97.129	-0.013	-0.013	0.000	0.000	0.000	0.000
73	C	73	ASN	0	0.003	-0.008	99.630	-0.024	-0.024	0.000	0.000	0.000	0.000
74	C	74	ASP	-1	-0.853	-0.895	99.099	3.263	3.263	0.000	0.000	0.000	0.000
75	C	75	THR	0	0.006	-0.011	101.413	0.025	0.025	0.000	0.000	0.000	0.000
76	C	76	GLY	0	-0.010	0.012	102.475	-0.015	-0.015	0.000	0.000	0.000	0.000
77	C	77	ARG	1	0.764	0.836	95.973	-3.354	-3.354	0.000	0.000	0.000	0.000
78	C	78	ASN	0	-0.037	-0.014	97.948	0.061	0.061	0.000	0.000	0.000	0.000
79	C	79	VAL	0	-0.009	-0.005	98.743	-0.035	-0.035	0.000	0.000	0.000	0.000
80	C	80	GLY	0	0.021	0.000	98.091	0.039	0.039	0.000	0.000	0.000	0.000
81	C	81	GLY	0	-0.032	-0.040	95.861	-0.021	-0.021	0.000	0.000	0.000	0.000
82	C	82	HIS	0	-0.003	0.010	94.207	0.015	0.015	0.000	0.000	0.000	0.000
83	C	83	LEU	0	-0.026	-0.014	88.118	0.027	0.027	0.000	0.000	0.000	0.000
84	C	84	LEU	0	-0.021	-0.003	89.828	-0.006	-0.006	0.000	0.000	0.000	0.000
85	C	85	TRP	0	0.030	0.000	80.228	0.018	0.018	0.000	0.000	0.000	0.000
86	C	86	SER	0	-0.003	-0.011	84.119	-0.019	-0.019	0.000	0.000	0.000	0.000
87	C	87	MET	0	-0.057	-0.003	77.199	0.006	0.006	0.000	0.000	0.000	0.000
88	C	88	PRO	0	0.024	0.010	76.902	0.005	0.005	0.000	0.000	0.000	0.000
89	C	89	VAL	0	-0.020	-0.011	74.066	0.020	0.020	0.000	0.000	0.000	0.000
90	C	90	HIS	1	0.806	0.878	71.085	-4.424	-4.424	0.000	0.000	0.000	0.000
91	C	91	PRO	0	0.062	0.036	67.386	-0.046	-0.046	0.000	0.000	0.000	0.000
92	C	92	GLN	0	-0.038	-0.017	66.563	-0.053	-0.053	0.000	0.000	0.000	0.000
93	C	93	VAL	0	0.035	0.020	70.099	-0.041	-0.041	0.000	0.000	0.000	0.000
94	C	94	ASP	-1	-0.786	-0.891	73.642	4.297	4.297	0.000	0.000	0.000	0.000
95	C	95	LYS	1	0.930	0.964	74.009	-4.358	-4.358	0.000	0.000	0.000	0.000
96	C	96	ASP	-1	-0.862	-0.924	76.332	3.994	3.994	0.000	0.000	0.000	0.000
97	C	97	GLN	0	0.021	0.007	78.535	-0.072	-0.072	0.000	0.000	0.000	0.000
98	C	98	VAL	0	0.002	0.015	74.168	0.016	0.016	0.000	0.000	0.000	0.000
99	C	99	ILE	0	0.020	0.013	77.375	-0.039	-0.039	0.000	0.000	0.000	0.000
100	C	100	GLN	0	0.010	-0.012	76.588	0.053	0.053	0.000	0.000	0.000	0.000
101	C	101	VAL	0	0.010	0.005	76.548	-0.050	-0.050	0.000	0.000	0.000	0.000
102	C	102	MET	0	0.020	0.025	76.920	0.036	0.036	0.000	0.000	0.000	0.000
103	C	103	THR	0	-0.037	-0.026	76.533	-0.012	-0.012	0.000	0.000	0.000	0.000
104	C	104	GLN	0	0.061	0.034	78.190	0.027	0.027	0.000	0.000	0.000	0.000
105	C	105	SER	0	-0.030	-0.016	76.419	0.028	0.028	0.000	0.000	0.000	0.000
106	C	106	LYS	1	0.759	0.879	73.058	-4.397	-4.397	0.000	0.000	0.000	0.000
107	C	107	LEU	0	0.006	0.016	69.124	-0.034	-0.034	0.000	0.000	0.000	0.000
108	C	108	THR	0	-0.024	-0.018	73.528	-0.021	-0.021	0.000	0.000	0.000	0.000
109	C	109	GLN	0	-0.002	0.003	72.055	0.117	0.117	0.000	0.000	0.000	0.000
110	C	110	TYR	0	0.020	-0.005	71.956	-0.063	-0.063	0.000	0.000	0.000	0.000
111	C	111	TYR	0	-0.018	-0.008	71.650	0.077	0.077	0.000	0.000	0.000	0.000
112	C	112	LEU	0	-0.037	-0.012	68.217	-0.038	-0.038	0.000	0.000	0.000	0.000
113	C	113	PRO	0	0.035	0.034	69.910	0.038	0.038	0.000	0.000	0.000	0.000
114	C	114	PRO	0	0.107	0.039	65.692	0.047	0.047	0.000	0.000	0.000	0.000
115	C	115	ILE	0	0.027	0.020	65.347	0.082	0.082	0.000	0.000	0.000	0.000
116	C	116	SER	0	0.024	0.023	66.321	0.015	0.015	0.000	0.000	0.000	0.000
117	C	117	VAL	0	-0.051	-0.021	62.965	0.041	0.041	0.000	0.000	0.000	0.000
118	C	118	VAL	0	0.052	0.021	60.060	0.071	0.071	0.000	0.000	0.000	0.000
119	C	119	SER	0	0.022	-0.016	61.393	0.086	0.086	0.000	0.000	0.000	0.000
120	C	120	SER	0	-0.064	-0.017	63.159	-0.012	-0.012	0.000	0.000	0.000	0.000
121	C	121	LEU	0	-0.039	-0.012	57.920	0.028	0.028	0.000	0.000	0.000	0.000
122	C	122	TYR	0	0.011	0.002	55.253	0.148	0.148	0.000	0.000	0.000	0.000
123	C	123	ALA	0	-0.026	-0.008	59.241	-0.095	-0.095	0.000	0.000	0.000	0.000
124	C	124	TYR	0	-0.023	-0.027	59.044	-0.117	-0.117	0.000	0.000	0.000	0.000
125	C	125	THR	0	-0.025	-0.013	62.035	0.021	0.021	0.000	0.000	0.000	0.000
126	C	126	ARG	1	0.873	0.924	62.213	-5.190	-5.190	0.000	0.000	0.000	0.000
127	C	127	GLY	0	0.054	0.036	65.753	0.061	0.061	0.000	0.000	0.000	0.000
128	C	128	SER	0	-0.050	-0.044	68.021	-0.085	-0.085	0.000	0.000	0.000	0.000
129	C	129	ILE	0	-0.044	-0.022	70.077	0.063	0.063	0.000	0.000	0.000	0.000
130	C	130	LYS	1	0.837	0.917	69.528	-4.730	-4.730	0.000	0.000	0.000	0.000
131	C	131	TYR	0	0.049	0.010	74.342	0.025	0.025	0.000	0.000	0.000	0.000
132	C	132	LYS	1	0.823	0.914	76.518	-4.260	-4.260	0.000	0.000	0.000	0.000
133	C	133	PHE	0	-0.002	-0.006	78.891	0.001	0.001	0.000	0.000	0.000	0.000
134	C	134	LEU	0	0.011	0.013	81.592	-0.019	-0.019	0.000	0.000	0.000	0.000
135	C	135	PHE	0	-0.012	-0.018	83.860	-0.021	-0.021	0.000	0.000	0.000	0.000
136	C	136	GLY	0	0.011	0.011	87.641	0.006	0.006	0.000	0.000	0.000	0.000
137	C	137	ASN	0	-0.030	-0.013	89.619	-0.012	-0.012	0.000	0.000	0.000	0.000
138	C	138	ASN	0	0.026	0.003	91.866	0.002	0.002	0.000	0.000	0.000	0.000
139	C	139	PRO	0	0.008	-0.019	94.392	-0.015	-0.015	0.000	0.000	0.000	0.000
140	C	140	ARG	1	0.891	0.964	96.287	-3.312	-3.312	0.000	0.000	0.000	0.000
141	C	141	HIS	0	0.006	0.009	95.282	0.001	0.001	0.000	0.000	0.000	0.000
142	C	142	ASN	0	-0.021	-0.027	96.037	0.046	0.046	0.000	0.000	0.000	0.000
143	C	143	ALA	0	0.055	0.036	94.056	-0.022	-0.022	0.000	0.000	0.000	0.000
144	C	144	ARG	1	0.935	0.967	93.109	-3.442	-3.442	0.000	0.000	0.000	0.000
145	C	145	LEU	0	0.005	0.008	89.307	-0.021	-0.021	0.000	0.000	0.000	0.000
146	C	146	LEU	0	-0.001	0.006	88.350	0.012	0.012	0.000	0.000	0.000	0.000
147	C	147	VAL	0	0.005	0.006	83.461	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	148	ALA	0	-0.002	-0.008	84.354	0.013	0.013	0.000	0.000	0.000	0.000
149	C	149	TYR	0	0.036	0.004	74.536	0.018	0.018	0.000	0.000	0.000	0.000
150	C	150	ILE	0	-0.018	-0.028	81.332	-0.018	-0.018	0.000	0.000	0.000	0.000
151	C	151	PRO	0	0.029	0.016	78.218	0.035	0.035	0.000	0.000	0.000	0.000
152	C	152	GLY	0	0.059	0.027	77.942	-0.044	-0.044	0.000	0.000	0.000	0.000
153	C	153	ILE	0	-0.059	-0.022	79.018	-0.050	-0.050	0.000	0.000	0.000	0.000
154	C	154	SER	0	0.020	0.000	78.170	0.028	0.028	0.000	0.000	0.000	0.000
155	C	155	SER	0	-0.032	-0.016	80.516	-0.012	-0.012	0.000	0.000	0.000	0.000
156	C	156	ASP	-1	-0.791	-0.886	83.955	3.763	3.763	0.000	0.000	0.000	0.000
157	C	157	ASN	0	-0.002	-0.004	86.352	-0.083	-0.083	0.000	0.000	0.000	0.000
158	C	158	ARG	1	0.921	0.960	88.503	-3.648	-3.648	0.000	0.000	0.000	0.000
159	C	159	LEU	0	0.002	0.017	86.324	-0.011	-0.011	0.000	0.000	0.000	0.000
160	C	160	THR	0	0.059	0.023	89.950	-0.020	-0.020	0.000	0.000	0.000	0.000
161	C	161	LEU	0	0.099	0.060	91.582	0.030	0.030	0.000	0.000	0.000	0.000
162	C	162	GLU	-1	-0.871	-0.935	92.461	3.350	3.350	0.000	0.000	0.000	0.000
163	C	163	ARG	1	0.844	0.904	90.305	-3.522	-3.522	0.000	0.000	0.000	0.000
164	C	164	ALA	0	0.022	0.015	87.982	0.035	0.035	0.000	0.000	0.000	0.000
165	C	165	ARG	1	0.847	0.923	87.710	-3.385	-3.385	0.000	0.000	0.000	0.000
166	C	166	ASN	0	-0.053	-0.022	88.805	-0.015	-0.015	0.000	0.000	0.000	0.000
167	C	167	SER	0	-0.017	-0.003	83.511	0.045	0.045	0.000	0.000	0.000	0.000
168	C	168	ALA	0	0.028	0.023	81.006	-0.029	-0.029	0.000	0.000	0.000	0.000
169	C	169	HIS	0	-0.044	-0.028	82.974	-0.019	-0.019	0.000	0.000	0.000	0.000
170	C	170	VAL	0	0.019	0.022	82.668	0.000	0.000	0.000	0.000	0.000	0.000
171	C	171	VAL	0	0.000	-0.018	85.725	-0.027	-0.027	0.000	0.000	0.000	0.000
172	C	172	PHE	0	0.005	0.022	86.910	0.003	0.003	0.000	0.000	0.000	0.000
173	C	173	SER	0	-0.011	-0.019	88.889	-0.058	-0.058	0.000	0.000	0.000	0.000
174	C	174	LEU	0	-0.034	-0.007	90.296	0.030	0.030	0.000	0.000	0.000	0.000
175	C	175	ASN	0	0.011	0.001	92.124	-0.058	-0.058	0.000	0.000	0.000	0.000
176	C	176	GLU	-1	-0.915	-0.957	92.966	3.431	3.431	0.000	0.000	0.000	0.000
177	C	177	VAL	0	-0.008	0.009	86.987	0.039	0.039	0.000	0.000	0.000	0.000
178	C	178	SER	0	0.022	-0.004	86.782	-0.022	-0.022	0.000	0.000	0.000	0.000
179	C	179	GLU	-1	-0.828	-0.902	80.456	4.114	4.114	0.000	0.000	0.000	0.000
180	C	180	PHE	0	-0.010	-0.005	82.353	-0.014	-0.014	0.000	0.000	0.000	0.000
181	C	181	VAL	0	0.020	0.001	76.214	0.021	0.021	0.000	0.000	0.000	0.000
182	C	182	PHE	0	-0.005	-0.003	79.472	-0.023	-0.023	0.000	0.000	0.000	0.000
183	C	183	THR	0	0.008	-0.013	73.710	0.029	0.029	0.000	0.000	0.000	0.000
184	C	184	VAL	0	-0.043	0.004	74.980	-0.030	-0.030	0.000	0.000	0.000	0.000
185	C	185	PRO	0	0.043	0.011	74.401	0.061	0.061	0.000	0.000	0.000	0.000
186	C	186	TYR	0	-0.023	-0.014	68.078	0.007	0.007	0.000	0.000	0.000	0.000
187	C	187	ILE	0	-0.055	-0.032	72.506	0.010	0.010	0.000	0.000	0.000	0.000
188	C	188	THR	0	-0.026	-0.009	69.999	-0.055	-0.055	0.000	0.000	0.000	0.000
189	C	189	ASP	-1	-0.881	-0.934	72.013	4.521	4.521	0.000	0.000	0.000	0.000
190	C	190	THR	0	0.004	-0.008	66.473	0.078	0.078	0.000	0.000	0.000	0.000
191	C	191	MET	0	0.000	-0.004	61.681	-0.025	-0.025	0.000	0.000	0.000	0.000
192	C	192	TRP	0	-0.011	-0.003	59.228	0.002	0.002	0.000	0.000	0.000	0.000
193	C	193	TRP	0	-0.005	-0.018	64.535	-0.042	-0.042	0.000	0.000	0.000	0.000
194	C	194	PRO	0	0.009	-0.003	64.937	0.059	0.059	0.000	0.000	0.000	0.000
195	C	195	ARG	1	0.840	0.936	61.471	-5.299	-5.299	0.000	0.000	0.000	0.000
196	C	196	LYS	1	0.810	0.919	66.670	-4.352	-4.352	0.000	0.000	0.000	0.000
197	C	197	TYR	0	0.023	-0.016	68.868	-0.048	-0.048	0.000	0.000	0.000	0.000
198	C	198	GLY	0	0.017	-0.001	65.115	0.071	0.071	0.000	0.000	0.000	0.000
199	C	199	GLY	0	0.035	0.020	64.043	0.042	0.042	0.000	0.000	0.000	0.000
200	C	200	PRO	0	0.009	-0.004	63.489	-0.087	-0.087	0.000	0.000	0.000	0.000
201	C	201	GLN	0	-0.027	-0.030	66.488	0.085	0.085	0.000	0.000	0.000	0.000
202	C	202	ALA	0	0.042	0.033	69.132	-0.009	-0.009	0.000	0.000	0.000	0.000
203	C	203	ALA	0	-0.007	0.010	63.741	0.007	0.007	0.000	0.000	0.000	0.000
204	C	204	GLY	0	0.002	-0.014	64.186	0.045	0.045	0.000	0.000	0.000	0.000
205	C	205	GLU	-1	-0.829	-0.886	65.185	4.622	4.622	0.000	0.000	0.000	0.000
206	C	206	PHE	0	0.043	0.019	68.380	-0.019	-0.019	0.000	0.000	0.000	0.000
207	C	207	VAL	0	-0.012	-0.007	70.566	-0.050	-0.050	0.000	0.000	0.000	0.000
208	C	208	ALA	0	-0.022	0.001	72.229	0.056	0.056	0.000	0.000	0.000	0.000
209	C	209	PRO	0	0.031	0.030	72.026	-0.049	-0.049	0.000	0.000	0.000	0.000
210	C	210	SER	0	0.029	0.008	74.709	-0.053	-0.053	0.000	0.000	0.000	0.000
211	C	211	TYR	0	-0.050	-0.023	77.543	0.025	0.025	0.000	0.000	0.000	0.000
212	C	212	ILE	0	-0.016	0.012	79.428	-0.012	-0.012	0.000	0.000	0.000	0.000
213	C	213	CYS	0	-0.065	-0.023	81.583	-0.032	-0.032	0.000	0.000	0.000	0.000
214	C	214	MET	0	0.018	0.030	85.258	-0.010	-0.010	0.000	0.000	0.000	0.000
215	C	215	PHE	0	0.014	-0.013	87.506	-0.021	-0.021	0.000	0.000	0.000	0.000
216	C	216	ILE	0	0.002	0.018	91.155	0.015	0.015	0.000	0.000	0.000	0.000
217	C	217	LEU	0	-0.048	-0.005	93.580	-0.026	-0.026	0.000	0.000	0.000	0.000
218	C	218	ASN	0	-0.022	-0.019	95.602	-0.041	-0.041	0.000	0.000	0.000	0.000
219	C	219	PRO	0	0.032	0.007	96.812	0.037	0.037	0.000	0.000	0.000	0.000
220	C	220	LEU	0	-0.028	0.003	95.045	-0.009	-0.009	0.000	0.000	0.000	0.000
221	C	221	VAL	0	-0.014	0.003	97.767	-0.038	-0.038	0.000	0.000	0.000	0.000
222	C	222	ALA	0	0.024	-0.008	99.396	0.038	0.038	0.000	0.000	0.000	0.000
223	C	223	MET	0	-0.037	-0.010	101.165	-0.013	-0.013	0.000	0.000	0.000	0.000
224	C	224	GLU	-1	-0.852	-0.932	103.755	3.057	3.057	0.000	0.000	0.000	0.000
225	C	225	SER	0	-0.071	-0.034	104.715	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	226	VAL	0	-0.014	-0.018	98.718	0.031	0.031	0.000	0.000	0.000	0.000
227	C	227	PRO	0	0.008	0.013	96.651	-0.017	-0.017	0.000	0.000	0.000	0.000
228	C	228	SER	0	0.055	0.035	98.657	0.009	0.009	0.000	0.000	0.000	0.000
229	C	229	ILE	0	-0.047	-0.017	93.639	0.002	0.002	0.000	0.000	0.000	0.000
230	C	230	VAL	0	-0.003	0.013	91.143	0.010	0.010	0.000	0.000	0.000	0.000
231	C	231	THR	0	-0.014	-0.025	87.173	0.010	0.010	0.000	0.000	0.000	0.000
232	C	232	ILE	0	-0.018	-0.004	85.200	0.011	0.011	0.000	0.000	0.000	0.000
233	C	233	VAL	0	0.006	-0.017	80.738	0.019	0.019	0.000	0.000	0.000	0.000
234	C	234	PRO	0	-0.010	0.010	80.107	0.026	0.026	0.000	0.000	0.000	0.000
235	C	235	MET	0	-0.024	-0.014	76.045	0.056	0.056	0.000	0.000	0.000	0.000
236	C	236	ILE	0	-0.035	-0.016	72.324	-0.021	-0.021	0.000	0.000	0.000	0.000
237	C	237	ALA	0	0.030	0.017	70.179	0.041	0.041	0.000	0.000	0.000	0.000
238	C	238	ALA	0	0.013	0.006	66.683	-0.053	-0.053	0.000	0.000	0.000	0.000
239	C	239	GLY	0	0.004	-0.006	68.638	-0.023	-0.023	0.000	0.000	0.000	0.000
240	C	240	ASP	-1	-0.891	-0.953	66.402	4.826	4.826	0.000	0.000	0.000	0.000
241	C	241	ASP	-1	-0.843	-0.892	65.026	4.809	4.809	0.000	0.000	0.000	0.000
242	C	242	PHE	0	-0.028	-0.016	64.006	0.016	0.016	0.000	0.000	0.000	0.000
243	C	243	GLU	-1	-0.832	-0.887	60.452	5.429	5.429	0.000	0.000	0.000	0.000
244	C	244	VAL	0	-0.040	-0.040	58.482	-0.085	-0.085	0.000	0.000	0.000	0.000
245	C	245	ALA	0	-0.005	0.015	57.769	0.098	0.098	0.000	0.000	0.000	0.000
246	C	246	VAL	0	0.005	-0.010	54.923	0.105	0.105	0.000	0.000	0.000	0.000
247	C	247	PRO	0	0.032	0.033	52.645	-0.111	-0.111	0.000	0.000	0.000	0.000
248	C	248	ALA	0	0.000	0.004	55.493	0.034	0.034	0.000	0.000	0.000	0.000
249	C	249	GLN	0	-0.013	-0.007	57.513	0.094	0.094	0.000	0.000	0.000	0.000
250	C	250	PRO	0	0.039	0.021	57.700	-0.101	-0.101	0.000	0.000	0.000	0.000
251	C	251	ALA	0	-0.016	0.003	60.804	-0.028	-0.028	0.000	0.000	0.000	0.000
252	C	252	VAL	0	-0.050	-0.022	63.397	-0.087	-0.087	0.000	0.000	0.000	0.000
253	C	253	GLY	0	0.033	0.013	63.008	0.104	0.104	0.000	0.000	0.000	0.000
254	C	254	LEU	0	-0.033	-0.020	60.641	-0.068	-0.068	0.000	0.000	0.000	0.000
255	C	255	SER	0	0.046	0.024	64.775	0.003	0.003	0.000	0.000	0.000	0.000
256	C	256	ARG	1	0.932	0.968	60.607	-5.288	-5.288	0.000	0.000	0.000	0.000
257	C	257	ASN	0	0.013	-0.010	65.095	-0.096	-0.096	0.000	0.000	0.000	0.000
258	C	258	ILE	0	0.021	0.023	67.354	0.042	0.042	0.000	0.000	0.000	0.000
259	C	259	ASP	-1	-0.806	-0.892	68.895	4.514	4.514	0.000	0.000	0.000	0.000
260	C	260	VAL	0	-0.005	-0.006	68.757	0.072	0.072	0.000	0.000	0.000	0.000
261	C	261	ILE	0	-0.030	-0.008	68.569	-0.063	-0.063	0.000	0.000	0.000	0.000
262	C	262	TYR	0	0.018	0.012	69.804	0.055	0.055	0.000	0.000	0.000	0.000
263	C	263	PRO	0	0.017	0.008	70.439	0.010	0.010	0.000	0.000	0.000	0.000
264	C	264	LYS	1	1.004	0.983	70.229	-4.692	-4.692	0.000	0.000	0.000	0.000
265	C	265	ASP	-1	-0.917	-0.967	71.510	4.511	4.511	0.000	0.000	0.000	0.000
266	C	266	SER	0	-0.058	-0.027	74.495	-0.034	-0.034	0.000	0.000	0.000	0.000
267	C	267	ILE	0	-0.024	0.001	76.186	-0.057	-0.057	0.000	0.000	0.000	0.000
268	C	268	ILE	0	-0.015	0.008	78.683	-0.024	-0.024	0.000	0.000	0.000	0.000
269	C	269	SER	0	-0.013	-0.014	82.396	-0.009	-0.009	0.000	0.000	0.000	0.000
270	C	270	PHE	0	0.033	0.023	85.371	-0.016	-0.016	0.000	0.000	0.000	0.000
271	C	271	LYS	1	0.928	0.976	88.392	-3.559	-3.559	0.000	0.000	0.000	0.000
272	C	272	SER	0	0.047	0.015	89.663	-0.009	-0.009	0.000	0.000	0.000	0.000
273	C	273	GLY	0	-0.011	-0.008	91.099	-0.025	-0.025	0.000	0.000	0.000	0.000
274	C	274	TYR	0	-0.040	-0.016	92.996	-0.030	-0.030	0.000	0.000	0.000	0.000
275	C	275	PHE	0	-0.024	-0.012	88.689	0.016	0.016	0.000	0.000	0.000	0.000
276	C	276	PRO	0	0.001	-0.004	92.268	-0.009	-0.009	0.000	0.000	0.000	0.000
277	C	277	VAL	0	-0.009	-0.001	91.403	-0.031	-0.031	0.000	0.000	0.000	0.000
278	C	278	TYR	0	-0.018	-0.005	94.168	0.021	0.021	0.000	0.000	0.000	0.000
279	C	279	VAL	0	-0.025	0.001	94.406	0.001	0.001	0.000	0.000	0.000	0.000
280	C	280	GLY	0	0.047	0.006	96.902	-0.029	-0.029	0.000	0.000	0.000	0.000
281	C	281	SER	0	-0.001	0.022	100.103	0.017	0.017	0.000	0.000	0.000	0.000
282	C	282	TRP	0	0.034	0.001	100.409	-0.014	-0.014	0.000	0.000	0.000	0.000
283	C	283	HIS	0	0.076	0.043	104.337	0.016	0.016	0.000	0.000	0.000	0.000
284	C	284	SER	0	-0.022	-0.009	103.952	-0.023	-0.023	0.000	0.000	0.000	0.000
285	C	285	PHE	0	-0.009	-0.007	97.018	0.027	0.027	0.000	0.000	0.000	0.000
286	C	286	PHE	0	-0.060	-0.041	99.001	0.000	0.000	0.000	0.000	0.000	0.000
287	C	287	ASP	-1	-0.851	-0.928	104.489	3.029	3.029	0.000	0.000	0.000	0.000
288	C	288	SER	0	-0.075	-0.023	104.385	-0.021	-0.021	0.000	0.000	0.000	0.000
289	C	289	THR	0	0.030	0.013	103.641	-0.017	-0.017	0.000	0.000	0.000	0.000
290	C	290	LYS	1	0.705	0.854	99.158	-3.264	-3.264	0.000	0.000	0.000	0.000
291	C	291	ALA	0	0.009	0.017	96.679	-0.014	-0.014	0.000	0.000	0.000	0.000
292	C	292	ILE	0	-0.011	-0.020	95.556	0.034	0.034	0.000	0.000	0.000	0.000
293	C	293	LEU	0	-0.011	0.003	90.960	-0.013	-0.013	0.000	0.000	0.000	0.000
294	C	294	ARG	1	0.803	0.875	95.356	-3.194	-3.194	0.000	0.000	0.000	0.000
295	C	295	TYR	0	0.030	0.004	96.090	0.036	0.036	0.000	0.000	0.000	0.000
296	C	296	GLY	0	-0.006	-0.003	97.654	-0.006	-0.006	0.000	0.000	0.000	0.000
297	C	297	ALA	0	0.030	0.021	101.373	0.001	0.001	0.000	0.000	0.000	0.000
298	C	298	VAL	0	0.000	0.024	104.719	-0.035	-0.035	0.000	0.000	0.000	0.000
299	C	299	SER	0	0.013	-0.002	104.620	0.045	0.045	0.000	0.000	0.000	0.000
300	C	300	ASP	-1	-0.838	-0.930	103.076	3.110	3.110	0.000	0.000	0.000	0.000
301	C	301	HIS	0	-0.075	-0.024	100.979	0.014	0.014	0.000	0.000	0.000	0.000
302	C	302	ILE	0	0.019	0.004	96.745	0.016	0.016	0.000	0.000	0.000	0.000
303	C	303	ALA	0	0.021	0.012	93.292	0.011	0.011	0.000	0.000	0.000	0.000
304	C	304	GLN	0	-0.020	-0.004	93.230	-0.011	-0.011	0.000	0.000	0.000	0.000
305	C	305	LEU	0	0.001	-0.003	87.125	0.026	0.026	0.000	0.000	0.000	0.000
306	C	306	GLY	0	-0.037	-0.031	86.598	-0.027	-0.027	0.000	0.000	0.000	0.000
307	C	307	ASN	0	-0.030	-0.028	82.558	-0.041	-0.041	0.000	0.000	0.000	0.000
308	C	308	ILE	0	-0.005	0.006	83.257	0.038	0.038	0.000	0.000	0.000	0.000
309	C	309	PRO	0	0.014	0.012	78.715	-0.025	-0.025	0.000	0.000	0.000	0.000
310	C	310	ALA	0	0.026	0.000	80.462	-0.013	-0.013	0.000	0.000	0.000	0.000
311	C	311	ASN	0	-0.025	-0.009	74.661	-0.034	-0.034	0.000	0.000	0.000	0.000
312	C	312	VAL	0	-0.037	-0.005	77.102	0.049	0.049	0.000	0.000	0.000	0.000
313	C	313	ASN	0	-0.006	-0.024	78.268	-0.081	-0.081	0.000	0.000	0.000	0.000
314	C	314	ARG	1	0.896	0.945	80.127	-3.725	-3.725	0.000	0.000	0.000	0.000
315	C	315	LYS	1	0.863	0.926	81.188	-4.049	-4.049	0.000	0.000	0.000	0.000
316	C	316	ALA	0	-0.003	0.026	80.324	0.006	0.006	0.000	0.000	0.000	0.000
317	C	317	PHE	0	-0.019	-0.006	81.196	-0.059	-0.059	0.000	0.000	0.000	0.000
318	C	318	TRP	0	0.030	-0.006	80.643	0.066	0.066	0.000	0.000	0.000	0.000
319	C	319	ILE	0	0.026	0.014	78.294	-0.043	-0.043	0.000	0.000	0.000	0.000
320	C	320	VAL	0	-0.020	-0.004	81.073	0.026	0.026	0.000	0.000	0.000	0.000
321	C	321	VAL	0	-0.034	-0.017	76.864	0.037	0.037	0.000	0.000	0.000	0.000
322	C	322	GLY	0	0.016	0.011	79.330	0.030	0.030	0.000	0.000	0.000	0.000
323	C	323	ASP	-1	-0.843	-0.923	81.016	3.895	3.895	0.000	0.000	0.000	0.000
324	C	324	THR	0	-0.002	-0.025	84.168	-0.025	-0.025	0.000	0.000	0.000	0.000
325	C	325	ILE	0	-0.007	0.008	86.839	-0.018	-0.018	0.000	0.000	0.000	0.000
326	C	326	LYS	1	0.932	0.966	89.030	-3.623	-3.623	0.000	0.000	0.000	0.000
327	C	327	PHE	0	0.010	-0.017	91.074	-0.033	-0.033	0.000	0.000	0.000	0.000
328	C	328	LYS	1	0.907	0.946	94.883	-3.296	-3.296	0.000	0.000	0.000	0.000
329	C	329	THR	0	-0.018	-0.016	94.640	-0.012	-0.012	0.000	0.000	0.000	0.000
330	C	330	LYS	1	0.857	0.913	97.528	-3.175	-3.175	0.000	0.000	0.000	0.000
331	C	331	LEU	0	-0.008	0.001	94.649	0.006	0.006	0.000	0.000	0.000	0.000
332	C	332	ASP	-1	-0.802	-0.870	98.078	3.209	3.209	0.000	0.000	0.000	0.000
333	C	333	LYS	1	0.824	0.879	97.051	-3.343	-3.343	0.000	0.000	0.000	0.000
334	C	334	ILE	0	-0.002	0.018	94.562	-0.035	-0.035	0.000	0.000	0.000	0.000
335	C	335	ASN	0	-0.021	-0.018	97.388	0.011	0.011	0.000	0.000	0.000	0.000
336	C	336	GLY	0	0.020	0.011	96.716	0.019	0.019	0.000	0.000	0.000	0.000
337	C	337	THR	0	-0.011	0.006	92.753	0.050	0.050	0.000	0.000	0.000	0.000
338	C	338	GLU	-1	-0.761	-0.859	91.985	3.375	3.375	0.000	0.000	0.000	0.000
339	C	339	TRP	0	-0.027	-0.016	88.019	0.028	0.028	0.000	0.000	0.000	0.000
340	C	340	PHE	0	0.037	0.012	93.449	-0.042	-0.042	0.000	0.000	0.000	0.000
341	C	341	ILE	0	-0.038	-0.012	92.339	0.045	0.045	0.000	0.000	0.000	0.000
342	C	342	PRO	0	0.035	0.025	94.327	-0.040	-0.040	0.000	0.000	0.000	0.000
343	C	343	GLU	-1	-0.890	-0.945	96.794	3.220	3.220	0.000	0.000	0.000	0.000
344	C	344	GLY	0	0.022	0.011	96.363	-0.010	-0.010	0.000	0.000	0.000	0.000
345	C	345	GLU	-1	-0.918	-0.950	94.032	3.434	3.434	0.000	0.000	0.000	0.000
346	C	346	TYR	0	-0.033	-0.027	90.703	0.059	0.059	0.000	0.000	0.000	0.000
347	C	347	THR	0	0.001	-0.005	86.925	-0.020	-0.020	0.000	0.000	0.000	0.000
348	C	348	LEU	0	-0.037	-0.002	87.999	0.004	0.004	0.000	0.000	0.000	0.000
349	C	349	GLY	0	-0.003	0.018	84.568	0.036	0.036	0.000	0.000	0.000	0.000
350	C	350	TYR	0	-0.028	-0.051	80.952	0.037	0.037	0.000	0.000	0.000	0.000
351	C	351	GLY	0	0.017	0.002	85.540	-0.054	-0.054	0.000	0.000	0.000	0.000
352	C	352	VAL	0	-0.015	-0.002	86.265	0.053	0.053	0.000	0.000	0.000	0.000
353	C	353	VAL	0	0.008	-0.002	86.582	-0.040	-0.040	0.000	0.000	0.000	0.000
354	C	354	TRP	0	0.021	0.012	89.424	0.004	0.004	0.000	0.000	0.000	0.000
355	C	355	ARG	1	0.929	0.952	86.399	-3.722	-3.722	0.000	0.000	0.000	0.000
356	C	356	ASP	-1	-0.854	-0.914	93.534	3.275	3.275	0.000	0.000	0.000	0.000
357	C	357	GLY	0	0.055	0.027	96.697	-0.013	-0.013	0.000	0.000	0.000	0.000
358	C	358	ALA	0	-0.059	-0.034	93.875	0.041	0.041	0.000	0.000	0.000	0.000
359	C	359	TYR	0	-0.033	0.003	93.537	0.035	0.035	0.000	0.000	0.000	0.000
360	C	360	ALA	0	-0.023	-0.013	90.309	0.002	0.002	0.000	0.000	0.000	0.000
361	C	361	TYR	0	0.017	0.001	92.351	0.015	0.015	0.000	0.000	0.000	0.000
362	C	362	MET	0	-0.019	0.004	86.207	0.028	0.028	0.000	0.000	0.000	0.000
363	C	363	VAL	0	-0.007	0.002	91.341	-0.034	-0.034	0.000	0.000	0.000	0.000
364	C	364	PRO	0	-0.001	0.009	90.625	0.056	0.056	0.000	0.000	0.000	0.000
365	C	365	TYR	0	0.032	-0.011	88.447	-0.030	-0.030	0.000	0.000	0.000	0.000
366	C	366	PRO	0	0.027	0.002	88.788	0.034	0.034	0.000	0.000	0.000	0.000
367	C	367	LEU	0	-0.005	0.003	81.993	0.024	0.024	0.000	0.000	0.000	0.000
368	C	368	THR	0	0.010	0.000	85.482	0.015	0.015	0.000	0.000	0.000	0.000
369	C	369	PRO	0	0.087	0.034	82.383	-0.008	-0.008	0.000	0.000	0.000	0.000
370	C	370	LEU	0	-0.020	0.005	84.169	0.014	0.014	0.000	0.000	0.000	0.000
371	C	371	GLY	0	0.018	0.000	87.321	-0.027	-0.027	0.000	0.000	0.000	0.000
372	C	372	GLU	-1	-0.885	-0.915	80.206	4.079	4.079	0.000	0.000	0.000	0.000
373	C	373	LYS	1	0.840	0.913	82.610	-3.924	-3.924	0.000	0.000	0.000	0.000
374	C	374	ILE	0	0.011	0.006	85.766	-0.009	-0.009	0.000	0.000	0.000	0.000
375	C	375	ALA	0	0.015	0.029	86.112	-0.029	-0.029	0.000	0.000	0.000	0.000
376	C	376	GLN	0	0.032	0.012	81.748	0.039	0.039	0.000	0.000	0.000	0.000
377	C	377	TYR	0	-0.002	-0.004	85.427	0.011	0.011	0.000	0.000	0.000	0.000
378	C	378	THR	0	0.027	-0.002	88.153	-0.039	-0.039	0.000	0.000	0.000	0.000
379	C	379	ALA	0	0.012	0.005	85.972	-0.027	-0.027	0.000	0.000	0.000	0.000
380	C	380	SER	0	-0.051	-0.033	85.857	0.024	0.024	0.000	0.000	0.000	0.000
381	C	381	LEU	0	-0.024	0.006	87.573	-0.016	-0.016	0.000	0.000	0.000	0.000
382	C	382	LEU	0	-0.009	-0.003	90.225	-0.034	-0.034	0.000	0.000	0.000	0.000
383	C	383	ALA	0	-0.039	-0.010	86.776	-0.008	-0.008	0.000	0.000	0.000	0.000
384	C	384	SER	0	-0.003	-0.001	88.828	0.017	0.017	0.000	0.000	0.000	0.000
385	C	385	ASN	0	-0.048	-0.025	90.880	0.004	0.004	0.000	0.000	0.000	0.000
386	C	386	THR	0	0.009	0.010	93.203	-0.039	-0.039	0.000	0.000	0.000	0.000
387	C	387	ALA	0	0.040	0.021	95.723	-0.011	-0.011	0.000	0.000	0.000	0.000
388	C	388	ILE	0	0.092	0.035	98.820	0.016	0.016	0.000	0.000	0.000	0.000
389	C	389	SER	0	-0.003	-0.011	99.965	0.015	0.015	0.000	0.000	0.000	0.000
390	C	390	GLN	0	-0.038	-0.030	98.474	-0.021	-0.021	0.000	0.000	0.000	0.000
391	C	391	ILE	0	0.029	0.016	94.322	0.025	0.025	0.000	0.000	0.000	0.000
392	C	392	ARG	1	0.953	0.996	96.806	-3.114	-3.114	0.000	0.000	0.000	0.000
393	C	393	PRO	0	-0.022	-0.019	98.065	-0.001	-0.001	0.000	0.000	0.000	0.000
394	C	394	TYR	0	0.013	0.006	93.112	0.009	0.009	0.000	0.000	0.000	0.000
395	C	395	ILE	0	-0.010	0.010	93.878	0.044	0.044	0.000	0.000	0.000	0.000
396	C	396	PRO	0	0.024	0.019	93.424	-0.041	-0.041	0.000	0.000	0.000	0.000
397	C	397	ASP	-1	-0.775	-0.886	96.511	3.233	3.233	0.000	0.000	0.000	0.000
398	C	398	TYR	0	-0.076	-0.066	99.426	0.025	0.025	0.000	0.000	0.000	0.000
399	C	399	ILE	0	-0.029	0.002	100.349	-0.024	-0.024	0.000	0.000	0.000	0.000
400	C	400	VAL	0	-0.002	-0.015	101.812	-0.036	-0.036	0.000	0.000	0.000	0.000
401	C	401	ASP	-1	-0.846	-0.890	100.980	3.228	3.228	0.000	0.000	0.000	0.000
402	C	402	SER	0	-0.057	-0.018	96.139	-0.001	-0.001	0.000	0.000	0.000	0.000
403	C	403	ALA	0	-0.011	-0.011	95.244	-0.013	-0.013	0.000	0.000	0.000	0.000
404	C	404	ALA	0	0.031	0.014	95.382	0.016	0.016	0.000	0.000	0.000	0.000
405	C	405	SER	0	-0.030	-0.034	89.854	0.006	0.006	0.000	0.000	0.000	0.000
406	C	406	LYS	1	0.830	0.896	84.837	-3.863	-3.863	0.000	0.000	0.000	0.000
407	C	407	ASP	-1	-0.808	-0.900	87.358	3.713	3.713	0.000	0.000	0.000	0.000
408	C	408	ASN	0	-0.012	0.005	86.163	-0.037	-0.037	0.000	0.000	0.000	0.000
409	C	409	ILE	0	-0.014	-0.002	85.513	0.025	0.025	0.000	0.000	0.000	0.000
410	C	410	LEU	0	-0.028	-0.010	79.859	-0.001	-0.001	0.000	0.000	0.000	0.000
411	C	411	TRP	0	0.026	0.003	82.078	0.003	0.003	0.000	0.000	0.000	0.000
412	C	412	SER	0	0.030	0.002	76.610	0.049	0.049	0.000	0.000	0.000	0.000
413	C	413	PRO	0	-0.033	0.000	76.718	-0.032	-0.032	0.000	0.000	0.000	0.000
414	C	414	ILE	0	-0.027	-0.013	76.339	0.078	0.078	0.000	0.000	0.000	0.000
415	C	415	GLU	-1	-0.817	-0.900	77.306	4.062	4.062	0.000	0.000	0.000	0.000
416	C	416	ASP	-1	-0.832	-0.907	77.020	4.305	4.305	0.000	0.000	0.000	0.000
417	C	417	ARG	1	0.716	0.854	72.030	-4.494	-4.494	0.000	0.000	0.000	0.000

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