FMO DATABASE

FMODB ID: QV1YY

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	OptAll
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	-6491743.460124
FMO2-HF: Nuclear repulsion	6332310.07476
FMO2-HF: Total energy	-159433.385364
FMO2-MP2: Total energy	-159905.293001

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.
-0.89100000000001	3.291	2.484	-2.982	-3.683	0.025

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 : -0.966 / q_NPA : -0.997

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	-0.010	0.017	2.403	-15.669	-11.484	2.485	-2.979	-3.690	0.025
4	C	4	PRO	0	-0.007	-0.002	5.310	-2.837	-2.840	-0.001	-0.003	0.007	0.000
5	C	5	ASP	-1	-0.788	-0.877	9.061	24.152	24.152	0.000	0.000	0.000	0.000
6	C	6	PRO	0	-0.062	-0.028	11.027	-1.719	-1.719	0.000	0.000	0.000	0.000
7	C	7	THR	0	-0.054	-0.053	13.662	-2.087	-2.087	0.000	0.000	0.000	0.000
8	C	8	PRO	0	-0.045	-0.021	15.989	-0.439	-0.439	0.000	0.000	0.000	0.000
9	C	9	ALA	0	0.037	0.020	19.698	-0.073	-0.073	0.000	0.000	0.000	0.000
10	C	10	LYS	1	0.896	0.937	19.988	-15.417	-15.417	0.000	0.000	0.000	0.000
11	C	11	PHE	0	0.011	0.008	24.146	0.006	0.006	0.000	0.000	0.000	0.000
12	C	12	PHE	0	0.011	0.002	24.622	0.026	0.026	0.000	0.000	0.000	0.000
13	C	13	VAL	0	-0.003	0.002	28.842	-0.121	-0.121	0.000	0.000	0.000	0.000
14	C	14	PRO	0	-0.020	0.005	31.093	0.022	0.022	0.000	0.000	0.000	0.000
15	C	15	ILE	0	0.019	-0.004	32.453	-0.322	-0.322	0.000	0.000	0.000	0.000
16	C	16	PRO	0	-0.021	-0.006	34.573	0.212	0.212	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.011	0.010	36.903	-0.056	-0.056	0.000	0.000	0.000	0.000
18	C	18	HIS	0	0.022	0.013	32.685	-0.078	-0.078	0.000	0.000	0.000	0.000
19	C	19	SER	0	-0.021	-0.035	37.673	-0.257	-0.257	0.000	0.000	0.000	0.000
20	C	20	TRP	0	0.003	-0.004	40.917	-0.082	-0.082	0.000	0.000	0.000	0.000
21	C	21	ALA	0	-0.004	-0.003	44.097	-0.175	-0.175	0.000	0.000	0.000	0.000
22	C	22	HIS	0	-0.010	0.015	41.853	-0.028	-0.028	0.000	0.000	0.000	0.000
23	C	23	GLY	0	0.033	0.020	43.307	0.132	0.132	0.000	0.000	0.000	0.000
24	C	24	THR	0	-0.014	-0.022	44.507	-0.018	-0.018	0.000	0.000	0.000	0.000
25	C	25	ASN	0	-0.056	-0.026	41.675	0.000	0.000	0.000	0.000	0.000	0.000
26	C	26	THR	0	0.048	0.032	38.612	0.179	0.179	0.000	0.000	0.000	0.000
27	C	27	SER	0	-0.042	-0.023	34.985	0.038	0.038	0.000	0.000	0.000	0.000
28	C	28	GLU	-1	-0.883	-0.929	36.553	8.277	8.277	0.000	0.000	0.000	0.000
29	C	29	PRO	0	-0.037	-0.020	31.160	0.075	0.075	0.000	0.000	0.000	0.000
30	C	30	THR	0	0.018	0.006	33.251	-0.022	-0.022	0.000	0.000	0.000	0.000
31	C	31	ASN	0	-0.016	-0.012	31.638	0.126	0.126	0.000	0.000	0.000	0.000
32	C	32	THR	0	-0.008	-0.010	34.477	-0.227	-0.227	0.000	0.000	0.000	0.000
33	C	33	LEU	0	0.003	0.004	35.359	0.209	0.209	0.000	0.000	0.000	0.000
34	C	34	ARG	1	0.825	0.903	35.927	-8.595	-8.595	0.000	0.000	0.000	0.000
35	C	35	LEU	0	-0.001	0.001	33.783	0.180	0.180	0.000	0.000	0.000	0.000
36	C	36	ASP	-1	-0.882	-0.941	32.852	10.025	10.025	0.000	0.000	0.000	0.000
37	C	37	GLY	0	0.009	0.003	30.713	-0.216	-0.216	0.000	0.000	0.000	0.000
38	C	38	GLY	0	0.010	0.011	30.750	0.276	0.276	0.000	0.000	0.000	0.000
39	C	39	VAL	0	-0.016	-0.012	32.097	-0.201	-0.201	0.000	0.000	0.000	0.000
40	C	40	VAL	0	-0.023	0.001	34.766	-0.260	-0.260	0.000	0.000	0.000	0.000
41	C	41	GLY	0	0.040	0.030	37.486	-0.117	-0.117	0.000	0.000	0.000	0.000
42	C	42	VAL	0	-0.027	-0.027	41.112	0.045	0.045	0.000	0.000	0.000	0.000
43	C	43	GLY	0	0.005	0.009	44.265	-0.013	-0.013	0.000	0.000	0.000	0.000
44	C	44	ARG	1	0.821	0.893	46.346	-6.569	-6.569	0.000	0.000	0.000	0.000
45	C	45	SER	0	-0.023	-0.036	49.350	0.124	0.124	0.000	0.000	0.000	0.000
46	C	46	ASP	-1	-0.872	-0.938	52.292	5.952	5.952	0.000	0.000	0.000	0.000
47	C	47	ASP	-1	-0.903	-0.909	55.689	5.743	5.743	0.000	0.000	0.000	0.000
48	C	48	ILE	0	-0.098	-0.049	51.677	-0.034	-0.034	0.000	0.000	0.000	0.000
49	C	49	GLY	0	0.087	0.045	53.323	0.104	0.104	0.000	0.000	0.000	0.000
50	C	50	THR	0	0.002	-0.014	52.033	0.154	0.154	0.000	0.000	0.000	0.000
51	C	51	SER	0	0.002	0.009	51.314	-0.099	-0.099	0.000	0.000	0.000	0.000
52	C	52	ASP	-1	-0.852	-0.904	53.307	5.736	5.736	0.000	0.000	0.000	0.000
53	C	53	THR	0	-0.078	-0.062	53.797	-0.090	-0.090	0.000	0.000	0.000	0.000
54	C	54	ALA	0	0.022	0.009	56.326	0.009	0.009	0.000	0.000	0.000	0.000
55	C	55	ILE	0	0.045	0.017	56.193	-0.122	-0.122	0.000	0.000	0.000	0.000
56	C	56	SER	0	0.018	0.002	59.310	-0.070	-0.070	0.000	0.000	0.000	0.000
57	C	57	GLY	0	0.026	0.021	61.031	-0.098	-0.098	0.000	0.000	0.000	0.000
58	C	58	ILE	0	-0.011	-0.002	60.296	-0.097	-0.097	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.043	-0.030	62.961	-0.098	-0.098	0.000	0.000	0.000	0.000
60	C	60	GLY	0	0.031	0.026	65.428	-0.086	-0.086	0.000	0.000	0.000	0.000
61	C	61	VAL	0	-0.044	-0.015	66.265	-0.087	-0.087	0.000	0.000	0.000	0.000
62	C	62	TYR	0	-0.014	-0.015	68.818	-0.005	-0.005	0.000	0.000	0.000	0.000
63	C	63	GLY	0	-0.010	-0.007	72.361	0.016	0.016	0.000	0.000	0.000	0.000
64	C	64	LEU	0	-0.035	-0.016	73.278	-0.031	-0.031	0.000	0.000	0.000	0.000
65	C	65	LEU	0	-0.022	-0.012	75.556	0.047	0.047	0.000	0.000	0.000	0.000
66	C	66	LYS	1	0.828	0.900	78.460	-3.945	-3.945	0.000	0.000	0.000	0.000
67	C	67	PRO	0	-0.010	-0.005	81.457	-0.019	-0.019	0.000	0.000	0.000	0.000
68	C	68	PHE	0	-0.026	-0.013	84.513	-0.007	-0.007	0.000	0.000	0.000	0.000
69	C	69	ASP	-1	-0.806	-0.887	88.081	3.610	3.610	0.000	0.000	0.000	0.000
70	C	70	TRP	0	0.015	0.004	91.550	-0.024	-0.024	0.000	0.000	0.000	0.000
71	C	71	ASN	0	0.074	0.022	93.848	-0.023	-0.023	0.000	0.000	0.000	0.000
72	C	72	ALA	0	0.049	0.021	97.516	-0.014	-0.014	0.000	0.000	0.000	0.000
73	C	73	ASN	0	-0.004	-0.010	100.126	-0.022	-0.022	0.000	0.000	0.000	0.000
74	C	74	ASP	-1	-0.832	-0.890	99.011	3.270	3.270	0.000	0.000	0.000	0.000
75	C	75	THR	0	-0.006	-0.020	101.611	0.023	0.023	0.000	0.000	0.000	0.000
76	C	76	GLY	0	-0.012	0.015	102.681	-0.021	-0.021	0.000	0.000	0.000	0.000
77	C	77	ARG	1	0.752	0.831	96.207	-3.349	-3.349	0.000	0.000	0.000	0.000
78	C	78	ASN	0	-0.048	-0.030	98.019	0.066	0.066	0.000	0.000	0.000	0.000
79	C	79	VAL	0	0.004	-0.001	99.016	-0.035	-0.035	0.000	0.000	0.000	0.000
80	C	80	GLY	0	0.004	-0.002	98.257	0.038	0.038	0.000	0.000	0.000	0.000
81	C	81	GLY	0	-0.014	-0.022	96.357	-0.026	-0.026	0.000	0.000	0.000	0.000
82	C	82	HIS	0	0.018	0.024	94.436	0.012	0.012	0.000	0.000	0.000	0.000
83	C	83	LEU	0	-0.043	-0.027	88.246	0.023	0.023	0.000	0.000	0.000	0.000
84	C	84	LEU	0	-0.028	-0.007	90.096	-0.004	-0.004	0.000	0.000	0.000	0.000
85	C	85	TRP	0	0.031	0.005	80.341	0.017	0.017	0.000	0.000	0.000	0.000
86	C	86	SER	0	0.010	-0.017	84.184	-0.021	-0.021	0.000	0.000	0.000	0.000
87	C	87	MET	0	-0.056	-0.002	77.083	0.010	0.010	0.000	0.000	0.000	0.000
88	C	88	PRO	0	0.018	0.008	77.288	0.004	0.004	0.000	0.000	0.000	0.000
89	C	89	VAL	0	-0.029	-0.008	74.351	0.029	0.029	0.000	0.000	0.000	0.000
90	C	90	HIS	1	0.801	0.871	71.388	-4.387	-4.387	0.000	0.000	0.000	0.000
91	C	91	PRO	0	0.065	0.036	67.878	-0.044	-0.044	0.000	0.000	0.000	0.000
92	C	92	GLN	0	-0.009	-0.006	66.752	-0.042	-0.042	0.000	0.000	0.000	0.000
93	C	93	VAL	0	0.038	0.026	70.127	-0.046	-0.046	0.000	0.000	0.000	0.000
94	C	94	ASP	-1	-0.778	-0.890	73.634	4.282	4.282	0.000	0.000	0.000	0.000
95	C	95	LYS	1	0.903	0.946	74.245	-4.368	-4.368	0.000	0.000	0.000	0.000
96	C	96	ASP	-1	-0.820	-0.894	76.935	3.992	3.992	0.000	0.000	0.000	0.000
97	C	97	GLN	0	0.021	0.003	78.809	-0.070	-0.070	0.000	0.000	0.000	0.000
98	C	98	VAL	0	-0.005	0.011	74.366	0.025	0.025	0.000	0.000	0.000	0.000
99	C	99	ILE	0	0.029	0.017	77.645	-0.048	-0.048	0.000	0.000	0.000	0.000
100	C	100	GLN	0	0.003	-0.021	76.861	0.048	0.048	0.000	0.000	0.000	0.000
101	C	101	VAL	0	0.001	0.000	76.802	-0.048	-0.048	0.000	0.000	0.000	0.000
102	C	102	MET	0	0.020	0.032	77.198	0.034	0.034	0.000	0.000	0.000	0.000
103	C	103	THR	0	-0.034	-0.031	77.121	-0.007	-0.007	0.000	0.000	0.000	0.000
104	C	104	GLN	0	0.005	-0.004	78.517	0.025	0.025	0.000	0.000	0.000	0.000
105	C	105	SER	0	-0.031	-0.017	76.626	0.025	0.025	0.000	0.000	0.000	0.000
106	C	106	LYS	1	0.761	0.880	73.540	-4.367	-4.367	0.000	0.000	0.000	0.000
107	C	107	LEU	0	0.001	0.002	69.114	-0.032	-0.032	0.000	0.000	0.000	0.000
108	C	108	THR	0	-0.009	-0.005	73.628	-0.021	-0.021	0.000	0.000	0.000	0.000
109	C	109	GLN	0	0.023	0.015	72.425	0.112	0.112	0.000	0.000	0.000	0.000
110	C	110	TYR	0	0.012	-0.007	72.464	-0.065	-0.065	0.000	0.000	0.000	0.000
111	C	111	TYR	0	-0.019	-0.002	71.934	0.083	0.083	0.000	0.000	0.000	0.000
112	C	112	LEU	0	-0.033	-0.018	68.473	-0.031	-0.031	0.000	0.000	0.000	0.000
113	C	113	PRO	0	0.041	0.036	70.049	0.047	0.047	0.000	0.000	0.000	0.000
114	C	114	PRO	0	0.073	0.024	66.115	0.046	0.046	0.000	0.000	0.000	0.000
115	C	115	ILE	0	0.030	0.023	65.757	0.079	0.079	0.000	0.000	0.000	0.000
116	C	116	SER	0	0.043	0.035	66.423	0.026	0.026	0.000	0.000	0.000	0.000
117	C	117	VAL	0	-0.040	-0.003	63.365	0.032	0.032	0.000	0.000	0.000	0.000
118	C	118	VAL	0	0.047	0.018	60.306	0.066	0.066	0.000	0.000	0.000	0.000
119	C	119	SER	0	-0.002	-0.029	61.822	0.080	0.080	0.000	0.000	0.000	0.000
120	C	120	SER	0	-0.058	-0.026	63.828	-0.026	-0.026	0.000	0.000	0.000	0.000
121	C	121	LEU	0	-0.047	-0.014	58.420	0.020	0.020	0.000	0.000	0.000	0.000
122	C	122	TYR	0	0.032	0.014	55.976	0.152	0.152	0.000	0.000	0.000	0.000
123	C	123	ALA	0	-0.007	0.000	59.558	-0.097	-0.097	0.000	0.000	0.000	0.000
124	C	124	TYR	0	-0.004	-0.012	59.237	-0.118	-0.118	0.000	0.000	0.000	0.000
125	C	125	THR	0	-0.042	-0.026	62.012	0.049	0.049	0.000	0.000	0.000	0.000
126	C	126	ARG	1	0.840	0.897	62.388	-5.180	-5.180	0.000	0.000	0.000	0.000
127	C	127	GLY	0	0.046	0.034	65.973	0.052	0.052	0.000	0.000	0.000	0.000
128	C	128	SER	0	-0.052	-0.058	68.096	-0.073	-0.073	0.000	0.000	0.000	0.000
129	C	129	ILE	0	-0.043	-0.029	70.224	0.065	0.065	0.000	0.000	0.000	0.000
130	C	130	LYS	1	0.820	0.906	69.594	-4.730	-4.730	0.000	0.000	0.000	0.000
131	C	131	TYR	0	0.033	0.013	74.368	0.017	0.017	0.000	0.000	0.000	0.000
132	C	132	LYS	1	0.818	0.894	77.135	-4.216	-4.216	0.000	0.000	0.000	0.000
133	C	133	PHE	0	-0.013	-0.017	79.123	0.001	0.001	0.000	0.000	0.000	0.000
134	C	134	LEU	0	0.012	0.021	82.229	-0.024	-0.024	0.000	0.000	0.000	0.000
135	C	135	PHE	0	-0.016	-0.024	84.179	-0.022	-0.022	0.000	0.000	0.000	0.000
136	C	136	GLY	0	0.020	0.017	87.938	0.006	0.006	0.000	0.000	0.000	0.000
137	C	137	ASN	0	-0.024	-0.018	89.858	-0.008	-0.008	0.000	0.000	0.000	0.000
138	C	138	ASN	0	0.017	0.010	92.136	0.003	0.003	0.000	0.000	0.000	0.000
139	C	139	PRO	0	0.009	-0.010	94.379	-0.011	-0.011	0.000	0.000	0.000	0.000
140	C	140	ARG	1	0.853	0.913	96.268	-3.321	-3.321	0.000	0.000	0.000	0.000
141	C	141	HIS	0	-0.006	0.015	95.560	-0.001	-0.001	0.000	0.000	0.000	0.000
142	C	142	ASN	0	-0.022	-0.030	96.315	0.045	0.045	0.000	0.000	0.000	0.000
143	C	143	ALA	0	0.060	0.031	94.368	-0.017	-0.017	0.000	0.000	0.000	0.000
144	C	144	ARG	1	0.912	0.953	93.486	-3.428	-3.428	0.000	0.000	0.000	0.000
145	C	145	LEU	0	0.021	0.021	89.904	-0.027	-0.027	0.000	0.000	0.000	0.000
146	C	146	LEU	0	-0.012	0.013	88.638	0.025	0.025	0.000	0.000	0.000	0.000
147	C	147	VAL	0	-0.018	-0.016	83.857	0.001	0.001	0.000	0.000	0.000	0.000
148	C	148	ALA	0	0.028	0.003	84.362	0.017	0.017	0.000	0.000	0.000	0.000
149	C	149	TYR	0	0.027	0.013	75.728	0.025	0.025	0.000	0.000	0.000	0.000
150	C	150	ILE	0	-0.016	-0.014	81.487	-0.024	-0.024	0.000	0.000	0.000	0.000
151	C	151	PRO	0	0.035	0.012	78.019	0.029	0.029	0.000	0.000	0.000	0.000
152	C	152	GLY	0	0.025	0.014	78.221	-0.047	-0.047	0.000	0.000	0.000	0.000
153	C	153	ILE	0	-0.062	-0.025	79.476	-0.051	-0.051	0.000	0.000	0.000	0.000
154	C	154	SER	0	0.015	0.000	78.013	0.027	0.027	0.000	0.000	0.000	0.000
155	C	155	SER	0	-0.050	-0.029	80.514	-0.013	-0.013	0.000	0.000	0.000	0.000
156	C	156	ASP	-1	-0.776	-0.862	83.997	3.759	3.759	0.000	0.000	0.000	0.000
157	C	157	ASN	0	-0.003	-0.007	86.387	-0.082	-0.082	0.000	0.000	0.000	0.000
158	C	158	ARG	1	0.924	0.965	88.369	-3.646	-3.646	0.000	0.000	0.000	0.000
159	C	159	LEU	0	-0.013	0.007	86.390	-0.018	-0.018	0.000	0.000	0.000	0.000
160	C	160	THR	0	0.058	0.018	90.190	-0.019	-0.019	0.000	0.000	0.000	0.000
161	C	161	LEU	0	0.070	0.050	91.780	0.030	0.030	0.000	0.000	0.000	0.000
162	C	162	GLU	-1	-0.858	-0.923	92.719	3.348	3.348	0.000	0.000	0.000	0.000
163	C	163	ARG	1	0.833	0.903	90.391	-3.504	-3.504	0.000	0.000	0.000	0.000
164	C	164	ALA	0	0.029	0.011	87.996	0.034	0.034	0.000	0.000	0.000	0.000
165	C	165	ARG	1	0.855	0.920	87.733	-3.391	-3.391	0.000	0.000	0.000	0.000
166	C	166	ASN	0	-0.057	-0.015	88.967	-0.011	-0.011	0.000	0.000	0.000	0.000
167	C	167	SER	0	-0.010	-0.015	83.769	0.047	0.047	0.000	0.000	0.000	0.000
168	C	168	ALA	0	0.019	0.025	80.913	-0.027	-0.027	0.000	0.000	0.000	0.000
169	C	169	HIS	0	-0.043	-0.030	82.858	-0.018	-0.018	0.000	0.000	0.000	0.000
170	C	170	VAL	0	0.021	0.025	83.176	0.005	0.005	0.000	0.000	0.000	0.000
171	C	171	VAL	0	0.008	-0.016	86.085	-0.028	-0.028	0.000	0.000	0.000	0.000
172	C	172	PHE	0	0.031	0.039	87.224	-0.005	-0.005	0.000	0.000	0.000	0.000
173	C	173	SER	0	-0.050	-0.051	89.099	-0.059	-0.059	0.000	0.000	0.000	0.000
174	C	174	LEU	0	-0.011	0.007	90.795	0.024	0.024	0.000	0.000	0.000	0.000
175	C	175	ASN	0	0.014	0.007	92.554	-0.047	-0.047	0.000	0.000	0.000	0.000
176	C	176	GLU	-1	-0.867	-0.913	93.463	3.397	3.397	0.000	0.000	0.000	0.000
177	C	177	VAL	0	-0.006	0.011	87.499	0.037	0.037	0.000	0.000	0.000	0.000
178	C	178	SER	0	0.024	-0.005	87.461	-0.027	-0.027	0.000	0.000	0.000	0.000
179	C	179	GLU	-1	-0.824	-0.902	80.887	4.118	4.118	0.000	0.000	0.000	0.000
180	C	180	PHE	0	-0.029	-0.008	82.867	-0.018	-0.018	0.000	0.000	0.000	0.000
181	C	181	VAL	0	0.018	-0.001	76.706	0.029	0.029	0.000	0.000	0.000	0.000
182	C	182	PHE	0	-0.023	-0.008	79.472	-0.033	-0.033	0.000	0.000	0.000	0.000
183	C	183	THR	0	0.028	-0.003	73.807	0.026	0.026	0.000	0.000	0.000	0.000
184	C	184	VAL	0	-0.038	0.006	75.240	-0.026	-0.026	0.000	0.000	0.000	0.000
185	C	185	PRO	0	0.035	0.012	74.314	0.066	0.066	0.000	0.000	0.000	0.000
186	C	186	TYR	0	-0.020	-0.018	68.339	-0.008	-0.008	0.000	0.000	0.000	0.000
187	C	187	ILE	0	-0.064	-0.031	72.468	-0.004	-0.004	0.000	0.000	0.000	0.000
188	C	188	THR	0	-0.008	-0.013	70.582	-0.066	-0.066	0.000	0.000	0.000	0.000
189	C	189	ASP	-1	-0.865	-0.931	72.334	4.534	4.534	0.000	0.000	0.000	0.000
190	C	190	THR	0	0.001	0.002	66.630	0.072	0.072	0.000	0.000	0.000	0.000
191	C	191	MET	0	0.002	-0.004	61.757	-0.023	-0.023	0.000	0.000	0.000	0.000
192	C	192	TRP	0	-0.012	0.002	59.538	0.017	0.017	0.000	0.000	0.000	0.000
193	C	193	TRP	0	0.002	-0.006	65.042	-0.042	-0.042	0.000	0.000	0.000	0.000
194	C	194	PRO	0	0.009	-0.006	65.214	0.070	0.070	0.000	0.000	0.000	0.000
195	C	195	ARG	1	0.820	0.932	61.677	-5.270	-5.270	0.000	0.000	0.000	0.000
196	C	196	LYS	1	0.812	0.913	67.049	-4.335	-4.335	0.000	0.000	0.000	0.000
197	C	197	TYR	0	0.023	-0.021	69.145	-0.052	-0.052	0.000	0.000	0.000	0.000
198	C	198	GLY	0	0.017	0.000	65.246	0.062	0.062	0.000	0.000	0.000	0.000
199	C	199	GLY	0	0.054	0.018	64.231	0.099	0.099	0.000	0.000	0.000	0.000
200	C	200	PRO	0	0.017	0.011	64.084	-0.090	-0.090	0.000	0.000	0.000	0.000
201	C	201	GLN	0	-0.023	-0.030	66.812	0.089	0.089	0.000	0.000	0.000	0.000
202	C	202	ALA	0	0.038	0.031	69.364	-0.014	-0.014	0.000	0.000	0.000	0.000
203	C	203	ALA	0	-0.009	-0.003	63.670	0.014	0.014	0.000	0.000	0.000	0.000
204	C	204	GLY	0	-0.003	-0.002	64.128	0.052	0.052	0.000	0.000	0.000	0.000
205	C	205	GLU	-1	-0.834	-0.900	65.117	4.624	4.624	0.000	0.000	0.000	0.000
206	C	206	PHE	0	0.047	0.025	68.517	-0.013	-0.013	0.000	0.000	0.000	0.000
207	C	207	VAL	0	-0.010	-0.002	70.590	-0.062	-0.062	0.000	0.000	0.000	0.000
208	C	208	ALA	0	-0.006	0.007	72.293	0.063	0.063	0.000	0.000	0.000	0.000
209	C	209	PRO	0	0.020	0.032	72.505	-0.060	-0.060	0.000	0.000	0.000	0.000
210	C	210	SER	0	0.029	-0.003	75.191	-0.052	-0.052	0.000	0.000	0.000	0.000
211	C	211	TYR	0	-0.058	-0.031	77.983	0.023	0.023	0.000	0.000	0.000	0.000
212	C	212	ILE	0	-0.005	0.011	79.493	-0.016	-0.016	0.000	0.000	0.000	0.000
213	C	213	CYS	0	-0.062	-0.026	81.746	-0.035	-0.035	0.000	0.000	0.000	0.000
214	C	214	MET	0	0.030	0.030	85.414	0.000	0.000	0.000	0.000	0.000	0.000
215	C	215	PHE	0	0.027	0.003	87.863	-0.022	-0.022	0.000	0.000	0.000	0.000
216	C	216	ILE	0	-0.003	0.013	91.473	0.014	0.014	0.000	0.000	0.000	0.000
217	C	217	LEU	0	-0.038	-0.016	93.909	-0.017	-0.017	0.000	0.000	0.000	0.000
218	C	218	ASN	0	-0.033	-0.033	96.030	-0.019	-0.019	0.000	0.000	0.000	0.000
219	C	219	PRO	0	0.030	0.014	97.105	0.039	0.039	0.000	0.000	0.000	0.000
220	C	220	LEU	0	-0.026	0.002	95.420	-0.004	-0.004	0.000	0.000	0.000	0.000
221	C	221	VAL	0	-0.016	-0.001	98.222	-0.040	-0.040	0.000	0.000	0.000	0.000
222	C	222	ALA	0	0.031	-0.009	99.599	0.042	0.042	0.000	0.000	0.000	0.000
223	C	223	MET	0	-0.034	-0.006	101.755	-0.013	-0.013	0.000	0.000	0.000	0.000
224	C	224	GLU	-1	-0.795	-0.885	104.219	3.077	3.077	0.000	0.000	0.000	0.000
225	C	225	SER	0	-0.073	-0.054	105.168	0.001	0.001	0.000	0.000	0.000	0.000
226	C	226	VAL	0	-0.055	-0.031	99.191	0.033	0.033	0.000	0.000	0.000	0.000
227	C	227	PRO	0	0.019	0.011	97.340	-0.016	-0.016	0.000	0.000	0.000	0.000
228	C	228	SER	0	0.000	0.007	98.905	0.015	0.015	0.000	0.000	0.000	0.000
229	C	229	ILE	0	-0.044	-0.019	94.097	0.002	0.002	0.000	0.000	0.000	0.000
230	C	230	VAL	0	-0.006	0.013	91.170	0.007	0.007	0.000	0.000	0.000	0.000
231	C	231	THR	0	0.009	-0.019	87.533	0.010	0.010	0.000	0.000	0.000	0.000
232	C	232	ILE	0	-0.051	-0.019	85.619	0.010	0.010	0.000	0.000	0.000	0.000
233	C	233	VAL	0	0.024	-0.002	81.033	0.015	0.015	0.000	0.000	0.000	0.000
234	C	234	PRO	0	0.015	0.015	80.540	0.024	0.024	0.000	0.000	0.000	0.000
235	C	235	MET	0	-0.043	-0.012	76.465	0.050	0.050	0.000	0.000	0.000	0.000
236	C	236	ILE	0	-0.036	-0.014	72.382	-0.023	-0.023	0.000	0.000	0.000	0.000
237	C	237	ALA	0	0.040	0.026	70.433	0.037	0.037	0.000	0.000	0.000	0.000
238	C	238	ALA	0	0.016	0.004	66.926	-0.049	-0.049	0.000	0.000	0.000	0.000
239	C	239	GLY	0	0.015	0.004	68.901	-0.040	-0.040	0.000	0.000	0.000	0.000
240	C	240	ASP	-1	-0.875	-0.933	66.730	4.784	4.784	0.000	0.000	0.000	0.000
241	C	241	ASP	-1	-0.823	-0.888	65.587	4.795	4.795	0.000	0.000	0.000	0.000
242	C	242	PHE	0	-0.041	-0.015	64.458	0.026	0.026	0.000	0.000	0.000	0.000
243	C	243	GLU	-1	-0.802	-0.867	60.741	5.428	5.428	0.000	0.000	0.000	0.000
244	C	244	VAL	0	-0.032	-0.031	58.819	-0.095	-0.095	0.000	0.000	0.000	0.000
245	C	245	ALA	0	-0.011	0.012	58.089	0.090	0.090	0.000	0.000	0.000	0.000
246	C	246	VAL	0	0.006	-0.005	54.693	0.118	0.118	0.000	0.000	0.000	0.000
247	C	247	PRO	0	0.012	0.013	52.906	-0.115	-0.115	0.000	0.000	0.000	0.000
248	C	248	ALA	0	-0.015	-0.010	55.784	0.031	0.031	0.000	0.000	0.000	0.000
249	C	249	GLN	0	-0.009	-0.004	57.600	0.093	0.093	0.000	0.000	0.000	0.000
250	C	250	PRO	0	0.034	0.017	58.041	-0.096	-0.096	0.000	0.000	0.000	0.000
251	C	251	ALA	0	-0.031	0.015	61.198	-0.027	-0.027	0.000	0.000	0.000	0.000
252	C	252	VAL	0	-0.027	-0.020	63.476	-0.097	-0.097	0.000	0.000	0.000	0.000
253	C	253	GLY	0	0.028	0.006	63.392	0.102	0.102	0.000	0.000	0.000	0.000
254	C	254	LEU	0	-0.018	-0.005	60.854	-0.073	-0.073	0.000	0.000	0.000	0.000
255	C	255	SER	0	0.027	0.013	65.022	0.034	0.034	0.000	0.000	0.000	0.000
256	C	256	ARG	1	0.939	0.968	60.851	-5.273	-5.273	0.000	0.000	0.000	0.000
257	C	257	ASN	0	0.007	-0.005	65.687	-0.079	-0.079	0.000	0.000	0.000	0.000
258	C	258	ILE	0	0.033	0.024	67.892	0.024	0.024	0.000	0.000	0.000	0.000
259	C	259	ASP	-1	-0.810	-0.889	69.429	4.482	4.482	0.000	0.000	0.000	0.000
260	C	260	VAL	0	-0.007	-0.004	69.045	0.077	0.077	0.000	0.000	0.000	0.000
261	C	261	ILE	0	-0.029	-0.005	68.535	-0.065	-0.065	0.000	0.000	0.000	0.000
262	C	262	TYR	0	0.038	0.014	70.254	0.042	0.042	0.000	0.000	0.000	0.000
263	C	263	PRO	0	0.010	0.007	70.738	0.007	0.007	0.000	0.000	0.000	0.000
264	C	264	LYS	1	0.937	0.926	69.978	-4.661	-4.661	0.000	0.000	0.000	0.000
265	C	265	ASP	-1	-0.869	-0.910	71.563	4.499	4.499	0.000	0.000	0.000	0.000
266	C	266	SER	0	-0.059	-0.031	74.614	-0.018	-0.018	0.000	0.000	0.000	0.000
267	C	267	ILE	0	-0.034	-0.004	76.306	-0.047	-0.047	0.000	0.000	0.000	0.000
268	C	268	ILE	0	-0.018	0.002	78.942	-0.022	-0.022	0.000	0.000	0.000	0.000
269	C	269	SER	0	-0.006	-0.007	82.727	0.007	0.007	0.000	0.000	0.000	0.000
270	C	270	PHE	0	0.026	0.011	85.646	-0.016	-0.016	0.000	0.000	0.000	0.000
271	C	271	LYS	1	0.870	0.924	88.673	-3.544	-3.544	0.000	0.000	0.000	0.000
272	C	272	SER	0	0.010	-0.001	89.750	-0.009	-0.009	0.000	0.000	0.000	0.000
273	C	273	GLY	0	0.008	0.003	91.287	-0.024	-0.024	0.000	0.000	0.000	0.000
274	C	274	TYR	0	-0.048	-0.019	93.323	-0.035	-0.035	0.000	0.000	0.000	0.000
275	C	275	PHE	0	-0.013	-0.013	88.918	0.023	0.023	0.000	0.000	0.000	0.000
276	C	276	PRO	0	0.003	-0.001	92.378	-0.010	-0.010	0.000	0.000	0.000	0.000
277	C	277	VAL	0	-0.020	-0.002	91.420	-0.032	-0.032	0.000	0.000	0.000	0.000
278	C	278	TYR	0	-0.064	-0.037	94.085	0.026	0.026	0.000	0.000	0.000	0.000
279	C	279	VAL	0	-0.022	-0.007	94.553	0.000	0.000	0.000	0.000	0.000	0.000
280	C	280	GLY	0	0.075	0.023	97.013	-0.030	-0.030	0.000	0.000	0.000	0.000
281	C	281	SER	0	0.001	0.020	99.999	0.021	0.021	0.000	0.000	0.000	0.000
282	C	282	TRP	0	0.028	0.000	100.582	-0.017	-0.017	0.000	0.000	0.000	0.000
283	C	283	HIS	0	0.077	0.047	104.764	0.007	0.007	0.000	0.000	0.000	0.000
284	C	284	SER	0	-0.031	-0.016	103.760	-0.021	-0.021	0.000	0.000	0.000	0.000
285	C	285	PHE	0	-0.027	-0.010	97.078	0.026	0.026	0.000	0.000	0.000	0.000
286	C	286	PHE	0	-0.021	-0.023	98.988	-0.006	-0.006	0.000	0.000	0.000	0.000
287	C	287	ASP	-1	-0.799	-0.887	104.379	3.044	3.044	0.000	0.000	0.000	0.000
288	C	288	SER	0	-0.044	-0.011	104.953	-0.024	-0.024	0.000	0.000	0.000	0.000
289	C	289	THR	0	-0.019	-0.014	103.950	-0.003	-0.003	0.000	0.000	0.000	0.000
290	C	290	LYS	1	0.717	0.869	99.511	-3.258	-3.258	0.000	0.000	0.000	0.000
291	C	291	ALA	0	0.022	0.017	96.880	-0.013	-0.013	0.000	0.000	0.000	0.000
292	C	292	ILE	0	-0.018	-0.025	95.461	0.031	0.031	0.000	0.000	0.000	0.000
293	C	293	LEU	0	-0.018	-0.001	90.935	-0.014	-0.014	0.000	0.000	0.000	0.000
294	C	294	ARG	1	0.808	0.880	95.277	-3.198	-3.198	0.000	0.000	0.000	0.000
295	C	295	TYR	0	0.025	0.010	96.159	0.038	0.038	0.000	0.000	0.000	0.000
296	C	296	GLY	0	0.006	0.008	97.770	-0.007	-0.007	0.000	0.000	0.000	0.000
297	C	297	ALA	0	0.042	0.026	101.546	0.002	0.002	0.000	0.000	0.000	0.000
298	C	298	VAL	0	0.000	0.016	104.788	-0.031	-0.031	0.000	0.000	0.000	0.000
299	C	299	SER	0	0.023	0.007	104.846	0.044	0.044	0.000	0.000	0.000	0.000
300	C	300	ASP	-1	-0.813	-0.920	103.294	3.108	3.108	0.000	0.000	0.000	0.000
301	C	301	HIS	0	-0.083	-0.026	101.073	0.032	0.032	0.000	0.000	0.000	0.000
302	C	302	ILE	0	0.009	-0.003	96.765	0.022	0.022	0.000	0.000	0.000	0.000
303	C	303	ALA	0	0.001	-0.006	93.392	0.009	0.009	0.000	0.000	0.000	0.000
304	C	304	GLN	0	0.031	0.025	93.365	0.055	0.055	0.000	0.000	0.000	0.000
305	C	305	LEU	0	0.005	0.006	87.424	0.028	0.028	0.000	0.000	0.000	0.000
306	C	306	GLY	0	-0.005	0.002	86.851	-0.034	-0.034	0.000	0.000	0.000	0.000
307	C	307	ASN	0	-0.019	-0.019	82.840	-0.041	-0.041	0.000	0.000	0.000	0.000
308	C	308	ILE	0	0.008	0.002	83.376	0.027	0.027	0.000	0.000	0.000	0.000
309	C	309	PRO	0	-0.009	0.012	78.981	-0.031	-0.031	0.000	0.000	0.000	0.000
310	C	310	ALA	0	0.040	-0.004	80.592	0.006	0.006	0.000	0.000	0.000	0.000
311	C	311	ASN	0	-0.014	0.001	75.029	-0.032	-0.032	0.000	0.000	0.000	0.000
312	C	312	VAL	0	-0.043	-0.008	77.082	0.048	0.048	0.000	0.000	0.000	0.000
313	C	313	ASN	0	-0.015	-0.032	78.473	-0.075	-0.075	0.000	0.000	0.000	0.000
314	C	314	ARG	1	0.883	0.929	80.294	-3.712	-3.712	0.000	0.000	0.000	0.000
315	C	315	LYS	1	0.883	0.930	81.486	-4.033	-4.033	0.000	0.000	0.000	0.000
316	C	316	ALA	0	-0.022	0.014	80.501	-0.002	-0.002	0.000	0.000	0.000	0.000
317	C	317	PHE	0	-0.021	-0.011	80.992	-0.063	-0.063	0.000	0.000	0.000	0.000
318	C	318	TRP	0	0.034	-0.003	81.069	0.061	0.061	0.000	0.000	0.000	0.000
319	C	319	ILE	0	0.033	0.018	78.564	-0.041	-0.041	0.000	0.000	0.000	0.000
320	C	320	VAL	0	-0.026	-0.005	81.289	0.028	0.028	0.000	0.000	0.000	0.000
321	C	321	VAL	0	-0.011	-0.006	76.900	0.028	0.028	0.000	0.000	0.000	0.000
322	C	322	GLY	0	0.019	0.010	78.903	0.044	0.044	0.000	0.000	0.000	0.000
323	C	323	ASP	-1	-0.834	-0.913	81.021	3.875	3.875	0.000	0.000	0.000	0.000
324	C	324	THR	0	-0.004	-0.022	84.411	-0.020	-0.020	0.000	0.000	0.000	0.000
325	C	325	ILE	0	-0.015	0.006	87.084	-0.016	-0.016	0.000	0.000	0.000	0.000
326	C	326	LYS	1	0.931	0.966	89.802	-3.594	-3.594	0.000	0.000	0.000	0.000
327	C	327	PHE	0	0.034	0.000	91.609	-0.031	-0.031	0.000	0.000	0.000	0.000
328	C	328	LYS	1	0.905	0.943	95.456	-3.279	-3.279	0.000	0.000	0.000	0.000
329	C	329	THR	0	-0.020	-0.026	95.030	-0.004	-0.004	0.000	0.000	0.000	0.000
330	C	330	LYS	1	0.876	0.923	97.829	-3.170	-3.170	0.000	0.000	0.000	0.000
331	C	331	LEU	0	-0.032	-0.012	94.853	0.011	0.011	0.000	0.000	0.000	0.000
332	C	332	ASP	-1	-0.799	-0.875	98.129	3.200	3.200	0.000	0.000	0.000	0.000
333	C	333	LYS	1	0.797	0.877	97.575	-3.330	-3.330	0.000	0.000	0.000	0.000
334	C	334	ILE	0	0.022	0.026	94.482	-0.032	-0.032	0.000	0.000	0.000	0.000
335	C	335	ASN	0	0.002	-0.005	97.457	0.016	0.016	0.000	0.000	0.000	0.000
336	C	336	GLY	0	0.008	0.003	97.072	0.021	0.021	0.000	0.000	0.000	0.000
337	C	337	THR	0	-0.025	0.001	93.047	0.050	0.050	0.000	0.000	0.000	0.000
338	C	338	GLU	-1	-0.745	-0.852	92.437	3.361	3.361	0.000	0.000	0.000	0.000
339	C	339	TRP	0	-0.023	-0.011	88.271	0.020	0.020	0.000	0.000	0.000	0.000
340	C	340	PHE	0	0.013	0.004	93.498	-0.044	-0.044	0.000	0.000	0.000	0.000
341	C	341	ILE	0	-0.009	-0.003	92.385	0.049	0.049	0.000	0.000	0.000	0.000
342	C	342	PRO	0	0.015	0.017	94.539	-0.041	-0.041	0.000	0.000	0.000	0.000
343	C	343	GLU	-1	-0.890	-0.946	97.057	3.209	3.209	0.000	0.000	0.000	0.000
344	C	344	GLY	0	0.013	0.009	96.966	-0.004	-0.004	0.000	0.000	0.000	0.000
345	C	345	GLU	-1	-0.921	-0.950	94.515	3.409	3.409	0.000	0.000	0.000	0.000
346	C	346	TYR	0	-0.031	-0.033	91.032	0.057	0.057	0.000	0.000	0.000	0.000
347	C	347	THR	0	-0.016	-0.013	87.372	-0.016	-0.016	0.000	0.000	0.000	0.000
348	C	348	LEU	0	-0.032	0.001	88.080	0.009	0.009	0.000	0.000	0.000	0.000
349	C	349	GLY	0	-0.004	0.019	84.918	0.034	0.034	0.000	0.000	0.000	0.000
350	C	350	TYR	0	-0.033	-0.050	81.046	0.038	0.038	0.000	0.000	0.000	0.000
351	C	351	GLY	0	0.014	-0.006	85.683	-0.054	-0.054	0.000	0.000	0.000	0.000
352	C	352	VAL	0	-0.023	-0.005	86.423	0.051	0.051	0.000	0.000	0.000	0.000
353	C	353	VAL	0	0.004	0.003	86.522	-0.040	-0.040	0.000	0.000	0.000	0.000
354	C	354	TRP	0	0.045	0.032	89.412	0.006	0.006	0.000	0.000	0.000	0.000
355	C	355	ARG	1	0.924	0.940	86.414	-3.692	-3.692	0.000	0.000	0.000	0.000
356	C	356	ASP	-1	-0.839	-0.894	93.808	3.269	3.269	0.000	0.000	0.000	0.000
357	C	357	GLY	0	0.040	0.023	97.129	-0.010	-0.010	0.000	0.000	0.000	0.000
358	C	358	ALA	0	-0.041	-0.018	94.422	0.040	0.040	0.000	0.000	0.000	0.000
359	C	359	TYR	0	-0.025	-0.001	93.926	0.028	0.028	0.000	0.000	0.000	0.000
360	C	360	ALA	0	-0.010	-0.017	90.682	0.011	0.011	0.000	0.000	0.000	0.000
361	C	361	TYR	0	-0.035	-0.032	92.714	0.006	0.006	0.000	0.000	0.000	0.000
362	C	362	MET	0	-0.007	0.007	86.374	0.027	0.027	0.000	0.000	0.000	0.000
363	C	363	VAL	0	0.013	0.015	91.563	-0.033	-0.033	0.000	0.000	0.000	0.000
364	C	364	PRO	0	-0.004	0.006	90.766	0.056	0.056	0.000	0.000	0.000	0.000
365	C	365	TYR	0	0.025	-0.027	88.582	-0.030	-0.030	0.000	0.000	0.000	0.000
366	C	366	PRO	0	0.006	0.000	88.674	0.042	0.042	0.000	0.000	0.000	0.000
367	C	367	LEU	0	0.016	0.007	82.130	0.023	0.023	0.000	0.000	0.000	0.000
368	C	368	THR	0	0.000	-0.003	85.350	0.012	0.012	0.000	0.000	0.000	0.000
369	C	369	PRO	0	0.060	0.023	82.347	-0.015	-0.015	0.000	0.000	0.000	0.000
370	C	370	LEU	0	-0.023	0.008	84.245	0.009	0.009	0.000	0.000	0.000	0.000
371	C	371	GLY	0	0.024	0.011	87.621	-0.027	-0.027	0.000	0.000	0.000	0.000
372	C	372	GLU	-1	-0.871	-0.910	80.513	4.063	4.063	0.000	0.000	0.000	0.000
373	C	373	LYS	1	0.846	0.909	82.436	-3.939	-3.939	0.000	0.000	0.000	0.000
374	C	374	ILE	0	0.010	0.006	85.712	-0.009	-0.009	0.000	0.000	0.000	0.000
375	C	375	ALA	0	0.000	0.012	86.318	-0.024	-0.024	0.000	0.000	0.000	0.000
376	C	376	GLN	0	0.023	0.003	81.720	0.045	0.045	0.000	0.000	0.000	0.000
377	C	377	TYR	0	0.006	0.013	85.499	0.013	0.013	0.000	0.000	0.000	0.000
378	C	378	THR	0	0.023	-0.009	88.403	-0.022	-0.022	0.000	0.000	0.000	0.000
379	C	379	ALA	0	0.018	0.011	86.101	-0.024	-0.024	0.000	0.000	0.000	0.000
380	C	380	SER	0	-0.042	-0.033	85.854	0.024	0.024	0.000	0.000	0.000	0.000
381	C	381	LEU	0	-0.030	0.000	87.622	-0.016	-0.016	0.000	0.000	0.000	0.000
382	C	382	LEU	0	-0.007	0.000	90.309	-0.034	-0.034	0.000	0.000	0.000	0.000
383	C	383	ALA	0	-0.030	-0.009	86.635	-0.011	-0.011	0.000	0.000	0.000	0.000
384	C	384	SER	0	-0.011	-0.001	88.677	0.014	0.014	0.000	0.000	0.000	0.000
385	C	385	ASN	0	-0.043	-0.020	90.739	0.002	0.002	0.000	0.000	0.000	0.000
386	C	386	THR	0	-0.007	-0.001	93.315	-0.042	-0.042	0.000	0.000	0.000	0.000
387	C	387	ALA	0	0.032	0.017	95.773	-0.013	-0.013	0.000	0.000	0.000	0.000
388	C	388	ILE	0	0.073	0.026	99.055	0.007	0.007	0.000	0.000	0.000	0.000
389	C	389	SER	0	0.001	-0.007	100.087	0.020	0.020	0.000	0.000	0.000	0.000
390	C	390	GLN	0	-0.014	-0.017	98.635	-0.012	-0.012	0.000	0.000	0.000	0.000
391	C	391	ILE	0	0.022	0.014	94.651	0.026	0.026	0.000	0.000	0.000	0.000
392	C	392	ARG	1	0.885	0.953	97.259	-3.103	-3.103	0.000	0.000	0.000	0.000
393	C	393	PRO	0	-0.012	-0.017	98.219	-0.003	-0.003	0.000	0.000	0.000	0.000
394	C	394	TYR	0	0.040	0.018	93.162	0.010	0.010	0.000	0.000	0.000	0.000
395	C	395	ILE	0	0.004	0.025	93.941	0.050	0.050	0.000	0.000	0.000	0.000
396	C	396	PRO	0	0.028	0.012	93.526	-0.040	-0.040	0.000	0.000	0.000	0.000
397	C	397	ASP	-1	-0.793	-0.896	96.642	3.227	3.227	0.000	0.000	0.000	0.000
398	C	398	TYR	0	-0.062	-0.057	99.700	0.026	0.026	0.000	0.000	0.000	0.000
399	C	399	ILE	0	-0.034	-0.002	100.961	-0.019	-0.019	0.000	0.000	0.000	0.000
400	C	400	VAL	0	-0.011	-0.015	101.927	-0.035	-0.035	0.000	0.000	0.000	0.000
401	C	401	ASP	-1	-0.824	-0.866	101.330	3.217	3.217	0.000	0.000	0.000	0.000
402	C	402	SER	0	-0.074	-0.035	96.286	0.000	0.000	0.000	0.000	0.000	0.000
403	C	403	ALA	0	0.020	0.009	95.512	-0.015	-0.015	0.000	0.000	0.000	0.000
404	C	404	ALA	0	0.026	0.017	95.231	0.017	0.017	0.000	0.000	0.000	0.000
405	C	405	SER	0	-0.037	-0.041	89.849	0.006	0.006	0.000	0.000	0.000	0.000
406	C	406	LYS	1	0.821	0.887	84.887	-3.862	-3.862	0.000	0.000	0.000	0.000
407	C	407	ASP	-1	-0.800	-0.889	87.552	3.711	3.711	0.000	0.000	0.000	0.000
408	C	408	ASN	0	-0.025	0.000	86.381	-0.040	-0.040	0.000	0.000	0.000	0.000
409	C	409	ILE	0	-0.022	-0.009	85.693	0.016	0.016	0.000	0.000	0.000	0.000
410	C	410	LEU	0	-0.015	-0.007	80.217	0.000	0.000	0.000	0.000	0.000	0.000
411	C	411	TRP	0	0.022	0.003	82.107	0.008	0.008	0.000	0.000	0.000	0.000
412	C	412	SER	0	0.039	0.019	76.728	0.044	0.044	0.000	0.000	0.000	0.000
413	C	413	PRO	0	-0.035	-0.001	77.172	-0.041	-0.041	0.000	0.000	0.000	0.000
414	C	414	ILE	0	-0.022	-0.019	76.507	0.079	0.079	0.000	0.000	0.000	0.000
415	C	415	GLU	-1	-0.797	-0.877	77.428	4.042	4.042	0.000	0.000	0.000	0.000
416	C	416	ASP	-1	-0.796	-0.871	77.109	4.319	4.319	0.000	0.000	0.000	0.000
417	C	417	ARG	1	0.667	0.816	72.085	-4.542	-4.542	0.000	0.000	0.000	0.000

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