FMO DATABASE

FMODB ID: KGZG3

Calculation Name: 1NA6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NA6

Chain ID: A

ChEMBL ID:

UniProt ID: P14633

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	380
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6146761.360732
FMO2-HF: Nuclear repulsion	5998289.299779
FMO2-HF: Total energy	-148472.060953
FMO2-MP2: Total energy	-148910.970051

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(A:4:SER)

Summations of interaction energy for fragment #1(A: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.
-0.36	2.711	0.558	-1.29	-2.339	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.005

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	A	6	PHE	0	0.065	0.034	3.626	-2.879	-1.140	0.009	-0.755	-0.993	0.002
4	A	7	HIS	0	-0.019	-0.008	2.572	-1.176	-0.480	0.538	-0.324	-0.910	-0.001
5	A	8	ASN	0	-0.013	-0.020	3.445	0.478	1.114	0.011	-0.211	-0.436	0.000
6	A	9	TRP	0	0.045	0.025	6.115	0.394	0.394	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.005	-0.005	7.694	0.071	0.071	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.031	-0.015	8.955	0.066	0.066	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.938	-0.962	10.339	-0.277	-0.277	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.030	-0.026	12.283	0.069	0.069	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.052	-0.035	13.587	0.029	0.029	0.000	0.000	0.000	0.000
12	A	15	CYS	0	-0.073	-0.041	14.929	0.022	0.022	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.936	-0.940	15.959	-0.211	-0.211	0.000	0.000	0.000	0.000
14	A	17	ASN	0	-0.003	-0.023	18.500	0.025	0.025	0.000	0.000	0.000	0.000
15	A	18	TYR	0	0.063	0.054	16.770	0.036	0.036	0.000	0.000	0.000	0.000
16	A	19	PHE	0	-0.047	-0.014	20.471	0.002	0.002	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.012	0.001	16.136	0.010	0.010	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.051	-0.054	19.123	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	22	ILE	0	0.034	0.013	15.716	0.022	0.022	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.846	0.933	18.368	-0.189	-0.189	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.822	0.905	15.959	-0.292	-0.292	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.046	-0.016	18.660	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.016	-0.020	21.327	0.000	0.000	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.038	0.002	24.756	0.009	0.009	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.023	-0.025	27.033	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.800	-0.867	23.886	0.154	0.154	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.024	0.026	23.098	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.051	0.018	24.714	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.089	-0.019	26.581	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.040	-0.033	28.539	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.031	0.034	31.889	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.004	-0.007	34.570	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	HIS	0	-0.036	-0.013	33.407	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	GLN	0	0.035	0.014	28.108	0.013	0.013	0.000	0.000	0.000	0.000
35	A	38	VAL	0	-0.045	-0.022	30.112	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.065	0.023	26.571	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.013	0.014	21.220	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	41	TYR	0	-0.022	-0.005	25.199	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	42	ILE	0	0.030	0.014	24.194	0.007	0.007	0.000	0.000	0.000	0.000
40	A	43	PRO	0	-0.014	0.008	26.823	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	44	SER	0	0.102	0.053	29.836	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.013	-0.008	32.511	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.010	-0.007	25.794	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.031	0.017	28.168	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.972	-1.000	29.824	0.024	0.024	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.914	0.960	30.236	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.008	0.020	25.180	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	51	PHE	0	-0.022	-0.006	26.664	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.070	0.034	31.904	0.003	0.003	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.051	-0.034	35.040	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	ILE	0	-0.041	-0.021	33.645	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.004	0.009	37.405	0.005	0.005	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.011	0.024	39.020	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	57	THR	0	0.057	0.017	42.571	0.002	0.002	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.907	0.954	42.570	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.899	-0.959	42.688	0.018	0.018	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.006	0.004	43.697	0.001	0.001	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.060	-0.034	39.399	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	PRO	0	0.041	0.054	39.418	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.062	-0.057	34.649	0.004	0.004	0.000	0.000	0.000	0.000
61	A	64	VAL	0	0.035	0.029	31.678	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	65	PHE	0	-0.051	-0.037	30.110	0.007	0.007	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.007	-0.002	24.338	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	67	THR	0	0.045	0.024	22.114	0.007	0.007	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.049	-0.025	21.364	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.068	0.044	14.150	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	70	VAL	0	-0.065	-0.043	14.433	0.016	0.016	0.000	0.000	0.000	0.000
68	A	71	SER	0	-0.009	-0.019	10.843	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.038	-0.010	9.741	0.061	0.061	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.013	0.004	10.561	0.170	0.170	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.907	-0.944	12.783	0.140	0.140	0.000	0.000	0.000	0.000
72	A	75	CYS	0	-0.074	-0.043	14.174	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	76	PRO	0	-0.013	-0.005	17.401	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.850	-0.933	18.980	0.060	0.060	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.080	-0.010	21.175	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.868	-0.947	24.069	0.026	0.026	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.017	0.017	25.360	0.005	0.005	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.920	0.944	27.229	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.048	0.048	29.833	0.008	0.008	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.025	-0.035	31.185	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.005	-0.022	34.609	0.004	0.004	0.000	0.000	0.000	0.000
82	A	85	TYR	0	-0.049	-0.039	34.463	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	ASN	0	0.085	0.003	39.096	0.001	0.001	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.080	-0.009	42.444	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.014	-0.010	44.554	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	HIS	0	-0.022	0.007	44.397	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	90	PHE	0	-0.044	-0.030	45.574	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.011	0.019	49.274	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.894	0.945	46.438	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	93	THR	0	0.071	0.002	44.428	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	ARG	1	0.858	0.943	37.574	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	95	ASN	0	0.119	0.080	40.835	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.853	-0.910	35.742	0.060	0.060	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.830	0.911	33.574	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.851	0.914	31.007	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.070	0.042	25.754	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.062	-0.029	28.645	0.006	0.006	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.828	0.901	28.638	-0.066	-0.066	0.000	0.000	0.000	0.000
99	A	102	TRP	0	0.103	0.055	22.293	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.012	0.019	23.842	0.006	0.006	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.947	0.959	25.031	-0.141	-0.141	0.000	0.000	0.000	0.000
102	A	105	GLY	0	-0.015	-0.016	23.360	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.044	0.046	20.353	0.028	0.028	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.074	0.032	15.920	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.007	-0.004	18.464	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	GLN	0	-0.051	-0.022	20.662	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.830	-0.890	20.327	0.278	0.278	0.000	0.000	0.000	0.000
108	A	111	PRO	0	-0.021	-0.032	21.817	0.015	0.015	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.862	-0.953	20.891	0.227	0.227	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.049	-0.021	17.252	0.063	0.063	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.082	-0.058	19.148	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.000	-0.001	20.624	0.005	0.005	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.028	-0.003	15.354	0.003	0.003	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.018	-0.009	13.267	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.055	-0.027	14.172	0.068	0.068	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.019	-0.003	12.030	-0.053	-0.053	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.045	-0.011	15.589	0.013	0.013	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.039	0.017	15.871	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	122	PHE	0	-0.015	-0.032	17.922	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.943	0.977	20.616	0.057	0.057	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.056	-0.041	21.854	0.012	0.012	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.764	-0.854	25.016	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.956	-0.990	26.655	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	127	GLN	0	-0.120	-0.056	29.442	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	GLY	0	-0.004	-0.004	31.677	0.003	0.003	0.000	0.000	0.000	0.000
126	A	129	GLY	0	-0.096	-0.051	32.300	0.005	0.005	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.883	-0.942	30.971	0.010	0.010	0.000	0.000	0.000	0.000
128	A	131	CYS	0	-0.046	0.008	24.416	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.940	0.946	26.240	0.012	0.012	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.838	-0.919	21.514	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.029	-0.016	19.687	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	135	ASN	0	0.075	0.060	14.561	0.064	0.064	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.044	-0.021	15.911	0.005	0.005	0.000	0.000	0.000	0.000
134	A	137	TRP	0	0.076	0.026	6.606	-0.096	-0.096	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.050	-0.042	12.831	-0.063	-0.063	0.000	0.000	0.000	0.000
136	A	139	CYS	0	-0.022	-0.008	10.410	0.096	0.096	0.000	0.000	0.000	0.000
137	A	140	ALA	0	-0.002	-0.006	10.336	-0.168	-0.168	0.000	0.000	0.000	0.000
138	A	141	SER	0	0.001	-0.005	9.017	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	THR	0	0.068	0.014	10.906	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.882	-0.918	7.603	0.836	0.836	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.854	-0.937	5.881	2.178	2.178	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.794	-0.924	7.477	0.253	0.253	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.856	-0.921	9.646	0.379	0.379	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.072	-0.020	4.806	-0.140	-0.140	0.000	0.000	0.000	0.000
145	A	148	ILE	0	-0.001	-0.005	8.197	-0.114	-0.114	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.793	-0.900	10.702	0.221	0.221	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.030	0.001	11.585	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.056	-0.015	12.052	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	152	ILE	0	-0.001	-0.011	13.928	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.028	-0.001	16.070	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.917	-0.962	17.215	0.190	0.190	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.017	-0.006	16.676	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	156	ILE	0	0.001	-0.006	19.301	0.017	0.017	0.000	0.000	0.000	0.000
154	A	157	PRO	0	-0.014	-0.006	22.552	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	GLY	0	-0.004	0.007	23.648	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.072	-0.022	22.617	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.063	-0.049	22.990	0.011	0.011	0.000	0.000	0.000	0.000
158	A	161	ILE	0	0.054	0.033	19.116	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.081	-0.047	21.129	0.006	0.006	0.000	0.000	0.000	0.000
160	A	163	GLY	0	0.022	0.009	22.322	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.017	0.006	21.783	0.003	0.003	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.075	0.031	17.008	0.005	0.005	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.045	0.028	17.698	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	167	GLN	0	-0.092	-0.048	19.045	0.005	0.005	0.000	0.000	0.000	0.000
165	A	168	ILE	0	-0.049	-0.008	17.183	0.008	0.008	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.006	0.003	13.084	0.019	0.019	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.060	0.019	14.387	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	171	GLY	0	-0.031	-0.009	14.929	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.058	-0.021	15.796	0.021	0.021	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.012	-0.017	19.114	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	LEU	0	0.009	0.014	20.452	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	175	GLN	0	0.052	0.028	22.420	0.017	0.017	0.000	0.000	0.000	0.000
173	A	176	GLN	0	-0.003	-0.014	24.160	0.002	0.002	0.000	0.000	0.000	0.000
174	A	177	ALA	0	-0.010	0.024	27.707	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.026	-0.006	30.620	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.075	0.039	33.897	0.003	0.003	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.023	-0.002	35.780	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.008	-0.051	38.725	0.002	0.002	0.000	0.000	0.000	0.000
179	A	182	LYS	1	0.879	0.939	41.557	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	183	TYR	0	-0.085	-0.028	38.305	0.001	0.001	0.000	0.000	0.000	0.000
181	A	184	ILE	0	0.026	0.019	43.071	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.027	-0.015	39.475	0.002	0.002	0.000	0.000	0.000	0.000
183	A	186	PRO	0	0.038	0.028	42.493	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.848	-0.944	44.095	0.023	0.023	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.850	-0.904	43.403	0.028	0.028	0.000	0.000	0.000	0.000
186	A	189	TRP	0	0.002	-0.009	39.275	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	HIS	0	-0.020	0.005	39.469	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	LEU	0	-0.041	-0.019	40.626	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.739	0.841	38.955	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	193	PHE	0	0.039	0.013	32.256	0.001	0.001	0.000	0.000	0.000	0.000
191	A	194	PRO	0	-0.022	0.026	35.857	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	SER	0	0.027	0.009	33.361	0.004	0.004	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.064	0.008	31.388	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.009	-0.005	32.327	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.778	-0.872	34.945	0.039	0.039	0.000	0.000	0.000	0.000
196	A	199	ILE	0	0.020	0.012	33.297	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.025	-0.012	31.807	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	201	GLN	0	-0.014	-0.006	36.261	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	202	TYR	0	-0.023	-0.021	39.616	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	203	ALA	0	0.019	-0.005	37.758	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	204	ALA	0	-0.034	-0.030	39.634	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	SER	0	-0.064	-0.021	41.199	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	HIS	0	-0.056	-0.028	43.488	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	207	TYR	0	0.009	0.025	41.670	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	VAL	0	-0.025	-0.014	39.281	0.001	0.001	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.856	0.953	41.345	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	210	ASN	0	0.051	0.017	43.752	0.004	0.004	0.000	0.000	0.000	0.000
208	A	211	SER	0	-0.056	-0.038	43.746	0.000	0.000	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.011	0.009	46.050	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.819	-0.923	42.024	0.063	0.063	0.000	0.000	0.000	0.000
211	A	214	PRO	0	0.018	0.000	40.562	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.791	-0.904	37.994	0.081	0.081	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.903	-0.967	37.578	0.060	0.060	0.000	0.000	0.000	0.000
214	A	217	GLN	0	-0.028	-0.002	39.066	0.000	0.000	0.000	0.000	0.000	0.000
215	A	218	LEU	0	0.054	0.047	33.076	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.022	-0.032	32.390	0.002	0.002	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.846	-0.970	34.987	0.056	0.056	0.000	0.000	0.000	0.000
218	A	221	ARG	1	0.869	0.891	36.925	-0.060	-0.060	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.872	0.950	26.821	-0.110	-0.110	0.000	0.000	0.000	0.000
220	A	223	ARG	1	0.889	0.978	32.643	-0.065	-0.065	0.000	0.000	0.000	0.000
221	A	224	VAL	0	0.018	0.029	34.096	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.828	-0.913	30.948	0.078	0.078	0.000	0.000	0.000	0.000
223	A	226	TYR	0	-0.085	-0.060	27.055	0.001	0.001	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.842	-0.929	31.899	0.049	0.049	0.000	0.000	0.000	0.000
225	A	228	ILE	0	-0.023	-0.006	34.722	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	229	PHE	0	0.003	-0.002	28.343	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.022	-0.003	29.195	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.016	0.005	32.722	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	232	VAL	0	-0.006	-0.015	35.007	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.821	-0.892	28.949	0.036	0.036	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.869	-0.918	33.472	0.019	0.019	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.004	-0.007	35.539	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	236	HIS	0	-0.076	-0.030	35.043	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	237	VAL	0	-0.029	-0.027	31.718	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.025	-0.006	34.937	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.881	-0.947	36.133	0.007	0.007	0.000	0.000	0.000	0.000
237	A	240	ILE	0	-0.015	-0.001	35.144	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.015	-0.021	31.223	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	242	ARG	1	0.892	0.948	34.781	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.894	0.977	37.720	0.008	0.008	0.000	0.000	0.000	0.000
241	A	244	GLY	0	0.011	0.009	35.603	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	245	PHE	0	-0.012	-0.023	32.165	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.001	0.008	34.987	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	247	SER	0	-0.047	-0.053	32.881	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	248	VAL	0	0.042	0.014	26.760	0.003	0.003	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.860	-0.945	27.924	-0.043	-0.043	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.893	-0.909	29.008	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	251	PHE	0	-0.043	-0.013	25.176	0.005	0.005	0.000	0.000	0.000	0.000
249	A	252	ILE	0	0.012	-0.005	23.672	0.005	0.005	0.000	0.000	0.000	0.000
250	A	253	ALA	0	-0.018	-0.002	25.551	0.006	0.006	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.013	0.007	27.483	0.007	0.007	0.000	0.000	0.000	0.000
252	A	255	ALA	0	0.027	0.019	24.435	0.007	0.007	0.000	0.000	0.000	0.000
253	A	256	ASN	0	0.039	0.007	21.752	0.008	0.008	0.000	0.000	0.000	0.000
254	A	257	SER	0	-0.028	-0.006	23.736	0.011	0.011	0.000	0.000	0.000	0.000
255	A	258	VAL	0	-0.049	-0.020	26.177	0.008	0.008	0.000	0.000	0.000	0.000
256	A	259	SER	0	0.029	0.025	20.320	0.012	0.012	0.000	0.000	0.000	0.000
257	A	260	ASN	0	0.028	0.000	21.132	0.015	0.015	0.000	0.000	0.000	0.000
258	A	261	ARG	1	0.907	0.969	22.901	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.726	0.827	23.704	-0.035	-0.035	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.836	0.886	16.307	-0.065	-0.065	0.000	0.000	0.000	0.000
261	A	264	SER	0	-0.082	-0.039	21.550	0.010	0.010	0.000	0.000	0.000	0.000
262	A	265	ARG	1	0.920	0.988	23.792	-0.077	-0.077	0.000	0.000	0.000	0.000
263	A	266	ALA	0	-0.035	0.008	22.140	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.042	0.018	22.927	0.011	0.011	0.000	0.000	0.000	0.000
265	A	268	LYS	1	0.942	0.975	24.940	-0.078	-0.078	0.000	0.000	0.000	0.000
266	A	269	SER	0	0.020	-0.005	27.801	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	270	LEU	0	0.005	-0.012	27.896	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	271	GLU	-1	-0.870	-0.940	27.243	0.122	0.122	0.000	0.000	0.000	0.000
269	A	272	LEU	0	0.005	0.015	31.389	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	273	HIS	0	-0.085	-0.064	32.184	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.031	-0.016	32.002	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.880	-0.936	35.817	0.067	0.067	0.000	0.000	0.000	0.000
273	A	276	HIS	0	0.002	-0.009	37.500	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.046	-0.020	37.349	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	278	PHE	0	-0.013	0.006	36.793	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	279	ILE	0	0.023	0.032	41.783	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.842	-0.896	43.732	0.051	0.051	0.000	0.000	0.000	0.000
278	A	281	HIS	1	0.775	0.893	43.931	-0.059	-0.059	0.000	0.000	0.000	0.000
279	A	282	GLY	0	0.022	0.021	45.977	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	LEU	0	0.010	-0.022	41.688	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	284	ARG	1	0.934	0.985	44.330	-0.045	-0.045	0.000	0.000	0.000	0.000
282	A	285	HIS	0	-0.044	-0.022	44.053	0.000	0.000	0.000	0.000	0.000	0.000
283	A	286	PHE	0	0.065	0.026	39.895	0.001	0.001	0.000	0.000	0.000	0.000
284	A	287	ALA	0	-0.057	-0.031	38.832	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	288	THR	0	0.020	0.026	34.522	0.003	0.003	0.000	0.000	0.000	0.000
286	A	289	GLN	0	-0.004	-0.017	33.312	0.001	0.001	0.000	0.000	0.000	0.000
287	A	290	ALA	0	-0.011	0.016	34.936	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	298	PRO	0	-0.006	-0.018	30.788	0.004	0.004	0.000	0.000	0.000	0.000
289	A	299	ASP	-1	-0.855	-0.938	28.914	0.119	0.119	0.000	0.000	0.000	0.000
290	A	300	PHE	0	-0.003	0.001	31.582	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	301	LEU	0	-0.037	-0.020	34.768	0.002	0.002	0.000	0.000	0.000	0.000
292	A	302	PHE	0	-0.032	0.014	37.555	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	303	PRO	0	0.038	-0.001	41.069	0.002	0.002	0.000	0.000	0.000	0.000
294	A	304	SER	0	0.027	-0.018	42.576	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	305	ALA	0	0.063	0.034	40.587	0.001	0.001	0.000	0.000	0.000	0.000
296	A	306	GLY	0	-0.007	0.003	41.976	0.000	0.000	0.000	0.000	0.000	0.000
297	A	307	ALA	0	-0.052	-0.011	44.424	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	308	TYR	0	-0.074	-0.073	37.429	0.003	0.003	0.000	0.000	0.000	0.000
299	A	309	HIS	0	0.015	-0.002	41.787	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	310	ASP	-1	-0.925	-0.930	45.611	0.048	0.048	0.000	0.000	0.000	0.000
301	A	311	THR	0	-0.067	-0.061	44.823	0.002	0.002	0.000	0.000	0.000	0.000
302	A	312	GLU	-1	-0.873	-0.914	38.252	0.082	0.082	0.000	0.000	0.000	0.000
303	A	313	PHE	0	-0.043	-0.019	42.052	0.002	0.002	0.000	0.000	0.000	0.000
304	A	314	PRO	0	0.053	0.033	43.709	0.001	0.001	0.000	0.000	0.000	0.000
305	A	315	VAL	0	-0.008	-0.023	44.323	0.002	0.002	0.000	0.000	0.000	0.000
306	A	316	GLU	-1	-0.945	-0.958	46.329	0.053	0.053	0.000	0.000	0.000	0.000
307	A	317	ASN	0	-0.101	-0.066	44.830	0.000	0.000	0.000	0.000	0.000	0.000
308	A	318	LEU	0	0.036	0.059	40.791	0.001	0.001	0.000	0.000	0.000	0.000
309	A	319	ARG	1	0.825	0.905	38.914	-0.073	-0.073	0.000	0.000	0.000	0.000
310	A	320	MET	0	0.030	0.024	31.057	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	321	LEU	0	-0.045	-0.007	32.243	0.004	0.004	0.000	0.000	0.000	0.000
312	A	322	ALA	0	0.092	0.054	28.082	0.000	0.000	0.000	0.000	0.000	0.000
313	A	323	VAL	0	-0.020	-0.013	27.922	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	324	LYS	1	0.906	0.953	22.621	-0.192	-0.192	0.000	0.000	0.000	0.000
315	A	325	THR	0	0.037	0.018	22.950	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	326	THR	0	0.023	-0.005	19.072	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	327	CYS	0	-0.023	-0.012	21.593	0.011	0.011	0.000	0.000	0.000	0.000
318	A	328	LYS	1	0.879	0.921	15.804	-0.461	-0.461	0.000	0.000	0.000	0.000
319	A	329	ASP	-1	-0.809	-0.895	16.401	0.470	0.470	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.851	0.954	15.260	-0.351	-0.351	0.000	0.000	0.000	0.000
321	A	331	TRP	0	0.035	-0.015	20.188	-0.031	-0.031	0.000	0.000	0.000	0.000
322	A	332	ARG	1	0.959	0.981	22.225	-0.213	-0.213	0.000	0.000	0.000	0.000
323	A	333	GLN	0	-0.024	-0.006	19.550	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	334	ILE	0	-0.002	0.014	24.284	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	335	LEU	0	-0.093	-0.028	27.257	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	336	ASN	0	0.016	0.008	26.658	0.000	0.000	0.000	0.000	0.000	0.000
327	A	345	HIS	0	-0.015	-0.014	33.535	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	346	LEU	0	-0.022	-0.016	26.226	0.005	0.005	0.000	0.000	0.000	0.000
329	A	347	PHE	0	0.034	0.003	30.364	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	348	THR	0	0.006	0.006	25.606	0.011	0.011	0.000	0.000	0.000	0.000
331	A	349	LEU	0	-0.027	-0.029	26.671	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	350	GLN	0	0.016	0.015	22.494	0.009	0.009	0.000	0.000	0.000	0.000
333	A	351	GLU	-1	-0.929	-0.963	25.357	0.125	0.125	0.000	0.000	0.000	0.000
334	A	352	GLY	0	0.009	-0.018	27.174	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	353	VAL	0	0.009	-0.006	25.342	0.014	0.014	0.000	0.000	0.000	0.000
336	A	354	SER	0	0.023	0.022	24.905	-0.019	-0.019	0.000	0.000	0.000	0.000
337	A	355	LEU	0	-0.001	-0.019	27.154	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	356	ALA	0	0.001	0.006	26.270	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	357	GLN	0	0.081	0.029	21.836	-0.019	-0.019	0.000	0.000	0.000	0.000
340	A	358	TYR	0	0.008	-0.003	25.787	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	359	ARG	1	0.933	0.983	29.039	-0.144	-0.144	0.000	0.000	0.000	0.000
342	A	360	GLU	-1	-0.852	-0.935	24.271	0.229	0.229	0.000	0.000	0.000	0.000
343	A	361	MET	0	-0.035	-0.019	25.835	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	362	ARG	1	0.795	0.885	29.132	-0.117	-0.117	0.000	0.000	0.000	0.000
345	A	363	GLU	-1	-0.911	-0.949	31.033	0.128	0.128	0.000	0.000	0.000	0.000
346	A	364	SER	0	-0.036	-0.010	29.602	0.006	0.006	0.000	0.000	0.000	0.000
347	A	365	GLY	0	-0.047	-0.039	31.873	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	366	VAL	0	-0.006	0.007	28.586	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	367	ARG	1	0.887	0.954	31.888	-0.086	-0.086	0.000	0.000	0.000	0.000
350	A	368	LEU	0	0.026	0.000	28.807	0.000	0.000	0.000	0.000	0.000	0.000
351	A	369	VAL	0	0.008	0.019	32.161	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	370	VAL	0	0.005	0.000	30.913	0.005	0.005	0.000	0.000	0.000	0.000
353	A	371	PRO	0	0.061	0.047	32.289	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	372	SER	0	0.136	0.071	35.101	0.004	0.004	0.000	0.000	0.000	0.000
355	A	373	SER	0	-0.055	-0.027	35.882	0.000	0.000	0.000	0.000	0.000	0.000
356	A	374	LEU	0	-0.034	-0.042	30.355	0.001	0.001	0.000	0.000	0.000	0.000
357	A	375	HIS	0	0.054	0.033	32.778	0.005	0.005	0.000	0.000	0.000	0.000
358	A	376	LYS	1	0.870	0.933	34.198	-0.085	-0.085	0.000	0.000	0.000	0.000
359	A	377	LYS	1	0.861	0.922	29.910	-0.113	-0.113	0.000	0.000	0.000	0.000
360	A	378	TYR	0	0.067	0.033	28.994	0.009	0.009	0.000	0.000	0.000	0.000
361	A	379	PRO	0	0.056	0.019	30.017	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	380	GLU	-1	-1.025	-1.008	32.753	0.079	0.079	0.000	0.000	0.000	0.000
363	A	381	ALA	0	-0.092	-0.058	35.038	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	382	VAL	0	0.103	0.044	31.498	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	383	ARG	1	0.856	0.965	34.684	-0.100	-0.100	0.000	0.000	0.000	0.000
366	A	384	ALA	0	-0.021	-0.016	36.251	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	385	GLU	-1	-0.800	-0.875	36.264	0.100	0.100	0.000	0.000	0.000	0.000
368	A	386	LEU	0	-0.067	-0.021	32.626	0.003	0.003	0.000	0.000	0.000	0.000
369	A	387	MET	0	-0.031	-0.007	36.317	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	388	THR	0	-0.013	-0.009	37.159	0.003	0.003	0.000	0.000	0.000	0.000
371	A	389	LEU	0	0.052	0.021	36.480	0.000	0.000	0.000	0.000	0.000	0.000
372	A	390	GLY	0	0.009	0.004	38.401	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	391	ALA	0	-0.021	-0.014	41.173	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	392	PHE	0	0.003	0.003	37.192	0.000	0.000	0.000	0.000	0.000	0.000
375	A	393	ILE	0	0.019	0.001	40.572	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	394	ALA	0	-0.045	-0.012	42.667	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	395	GLU	-1	-0.877	-0.943	42.631	0.072	0.072	0.000	0.000	0.000	0.000
378	A	396	LEU	0	-0.023	-0.016	40.685	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	397	THR	0	-0.084	-0.048	44.306	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	398	GLY	0	-0.033	-0.004	47.339	-0.002	-0.002	0.000	0.000	0.000	0.000

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