FMO DATABASE

FMODB ID: K9LQ3

Calculation Name: 2PM9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PM9

Chain ID: A

ChEMBL ID:

UniProt ID: Q04491

Base Structure: X-ray

Registration Date: 2023-09-19

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	384
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6186565.82218
FMO2-HF: Nuclear repulsion	6039891.705599
FMO2-HF: Total energy	-146674.11658
FMO2-MP2: Total energy	-147106.955369

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:5:ALA)

Summations of interaction energy for fragment #1(A:5:ALA)

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.
-1.739	3.852	1.859	-3.06	-4.387	0.003

Interaction energy analysis for fragmet #1(A:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.018

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	7	PHE	0	0.030	0.016	2.861	-1.266	1.499	0.234	-1.478	-1.520	0.004
4	A	8	SER	0	0.014	0.004	6.103	0.018	0.018	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.902	0.917	9.819	0.381	0.381	0.000	0.000	0.000	0.000
6	A	10	THR	0	0.013	0.000	12.450	0.019	0.019	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.047	0.010	12.398	0.054	0.054	0.000	0.000	0.000	0.000
8	A	12	THR	0	-0.046	0.001	13.384	-0.101	-0.101	0.000	0.000	0.000	0.000
9	A	13	PHE	0	0.008	-0.008	10.158	0.040	0.040	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.032	0.009	11.833	0.032	0.032	0.000	0.000	0.000	0.000
11	A	15	TRP	0	-0.065	-0.015	6.528	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.030	-0.025	11.949	0.004	0.004	0.000	0.000	0.000	0.000
13	A	17	HIS	0	0.034	-0.014	13.950	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.796	-0.854	14.253	0.200	0.200	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.762	0.859	13.594	-0.218	-0.218	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.045	0.003	9.453	0.109	0.109	0.000	0.000	0.000	0.000
17	A	21	PRO	0	0.025	-0.003	8.150	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.012	0.002	8.262	0.165	0.165	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.051	-0.025	6.013	-0.119	-0.119	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.074	0.026	8.900	0.065	0.065	0.000	0.000	0.000	0.000
21	A	25	SER	0	-0.011	0.001	9.701	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.075	0.050	11.756	0.036	0.036	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.021	-0.021	14.923	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	28	VAL	0	-0.027	0.007	16.796	0.032	0.032	0.000	0.000	0.000	0.000
25	A	29	SER	0	0.048	0.025	18.495	0.001	0.001	0.000	0.000	0.000	0.000
26	A	30	GLY	0	-0.020	-0.004	21.038	0.017	0.017	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.050	-0.031	19.474	0.019	0.019	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.004	-0.011	21.759	0.018	0.018	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.885	-0.937	19.182	-0.313	-0.313	0.000	0.000	0.000	0.000
30	A	34	ALA	0	-0.001	0.009	21.707	0.010	0.010	0.000	0.000	0.000	0.000
31	A	35	ASN	0	-0.055	-0.055	22.063	0.007	0.007	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.029	-0.009	24.641	0.010	0.010	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.041	0.041	19.829	0.026	0.026	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.071	-0.068	22.365	0.005	0.005	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.851	-0.910	21.620	-0.135	-0.135	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.022	-0.001	18.768	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	41	SER	0	0.053	0.002	15.723	0.026	0.026	0.000	0.000	0.000	0.000
38	A	42	LEU	0	-0.028	0.000	15.251	0.020	0.020	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.913	-0.967	11.537	-0.246	-0.246	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.002	0.014	10.985	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	45	TRP	0	0.009	-0.014	5.758	0.017	0.017	0.000	0.000	0.000	0.000
42	A	46	SER	0	0.047	0.014	6.774	0.031	0.031	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.006	-0.004	2.891	-0.751	-0.134	0.186	-0.166	-0.637	0.000
44	A	48	LEU	0	-0.034	-0.010	4.526	0.340	0.467	-0.001	-0.006	-0.119	0.000
45	A	49	ALA	0	-0.002	-0.017	6.970	0.007	0.007	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.008	0.003	6.811	0.196	0.196	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.887	-0.950	6.127	0.634	0.634	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.054	-0.013	2.524	-0.471	0.037	0.505	-0.362	-0.650	-0.002
49	A	53	GLU	-1	-0.914	-0.946	4.412	-0.486	-0.446	-0.001	-0.019	-0.020	0.000
50	A	54	LYS	1	0.841	0.910	7.061	-0.241	-0.241	0.000	0.000	0.000	0.000
51	A	55	PRO	0	-0.005	0.022	8.598	0.111	0.111	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.079	-0.031	9.742	0.035	0.035	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.002	-0.017	11.966	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.034	-0.003	14.570	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.040	-0.032	15.823	0.022	0.022	0.000	0.000	0.000	0.000
56	A	60	GLN	0	-0.079	-0.042	19.269	0.004	0.004	0.000	0.000	0.000	0.000
57	A	61	VAL	0	0.019	0.014	20.235	0.013	0.013	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.833	-0.872	22.890	-0.109	-0.109	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.045	-0.025	25.116	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.850	0.940	21.015	0.227	0.227	0.000	0.000	0.000	0.000
61	A	65	PHE	0	0.016	0.004	18.436	0.009	0.009	0.000	0.000	0.000	0.000
62	A	66	ASN	0	-0.028	-0.002	20.621	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.783	-0.901	19.014	-0.255	-0.255	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.044	-0.014	14.934	0.020	0.020	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.794	-0.869	17.131	-0.163	-0.163	0.000	0.000	0.000	0.000
66	A	70	TRP	0	0.064	0.021	12.937	0.019	0.019	0.000	0.000	0.000	0.000
67	A	71	SER	0	0.032	0.010	18.249	0.007	0.007	0.000	0.000	0.000	0.000
68	A	72	HIS	0	0.017	-0.001	20.065	0.003	0.003	0.000	0.000	0.000	0.000
69	A	73	ASN	0	-0.011	-0.026	17.369	0.002	0.002	0.000	0.000	0.000	0.000
70	A	74	ASN	0	-0.090	-0.037	19.780	0.017	0.017	0.000	0.000	0.000	0.000
71	A	75	LYN	0	-0.073	-0.007	17.341	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	76	ILE	0	0.029	-0.005	20.607	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.056	-0.004	16.299	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.007	0.004	19.637	0.001	0.001	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.023	0.018	20.390	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	80	ALA	0	-0.004	-0.006	21.533	0.018	0.018	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.039	0.006	22.304	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.830	-0.922	24.574	-0.176	-0.176	0.000	0.000	0.000	0.000
79	A	83	ASN	0	-0.050	-0.035	26.441	0.002	0.002	0.000	0.000	0.000	0.000
80	A	84	GLY	0	-0.013	-0.021	29.643	0.008	0.008	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.006	-0.022	28.614	0.010	0.010	0.000	0.000	0.000	0.000
82	A	86	LEU	0	-0.032	0.000	25.771	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.796	-0.874	24.049	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.008	0.005	23.440	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	89	TYR	0	-0.021	-0.045	19.822	0.000	0.000	0.000	0.000	0.000	0.000
86	A	90	SER	0	0.008	-0.035	21.474	0.008	0.008	0.000	0.000	0.000	0.000
87	A	91	THR	0	-0.022	-0.004	16.261	0.005	0.005	0.000	0.000	0.000	0.000
88	A	92	ASN	0	-0.045	-0.014	19.455	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.883	-0.940	19.505	0.137	0.137	0.000	0.000	0.000	0.000
90	A	94	ALA	0	0.081	0.030	14.488	0.010	0.010	0.000	0.000	0.000	0.000
91	A	95	ASN	0	-0.041	-0.045	11.308	0.007	0.007	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.114	-0.050	14.187	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.018	-0.012	17.455	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	98	ILE	0	-0.020	0.015	15.945	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	99	ASN	0	0.034	0.013	18.272	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	100	SER	0	0.041	0.023	21.876	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	101	MET	0	-0.051	-0.014	23.794	0.011	0.011	0.000	0.000	0.000	0.000
98	A	102	ALA	0	-0.014	-0.003	26.529	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.824	0.877	26.569	0.085	0.085	0.000	0.000	0.000	0.000
100	A	104	PHE	0	-0.044	-0.033	29.205	0.007	0.007	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.070	0.020	30.644	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.110	-0.026	32.904	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	107	HIS	0	-0.004	-0.019	30.748	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	108	SER	0	-0.035	-0.031	34.478	0.005	0.005	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.083	-0.049	33.615	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	110	SER	0	0.041	0.001	30.317	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	111	VAL	0	-0.009	0.020	26.259	0.007	0.007	0.000	0.000	0.000	0.000
108	A	112	LYS	1	0.876	0.965	24.316	0.192	0.192	0.000	0.000	0.000	0.000
109	A	113	THR	0	-0.009	-0.001	22.893	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	114	VAL	0	-0.011	-0.025	21.877	0.020	0.020	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.796	0.894	19.762	0.121	0.121	0.000	0.000	0.000	0.000
112	A	116	PHE	0	0.049	0.004	21.659	0.017	0.017	0.000	0.000	0.000	0.000
113	A	117	ASN	0	-0.040	-0.023	23.891	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.053	0.033	24.578	0.007	0.007	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.837	0.910	25.615	0.016	0.016	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.059	-0.035	29.084	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.813	-0.888	25.421	0.007	0.007	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.002	-0.012	26.368	0.000	0.000	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.072	-0.027	28.775	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.004	0.014	24.176	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.000	-0.012	26.522	0.005	0.005	0.000	0.000	0.000	0.000
122	A	126	SER	0	0.008	0.016	26.379	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.008	0.000	27.848	0.009	0.009	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.051	0.018	28.918	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.002	-0.001	30.983	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	130	ASN	0	-0.071	-0.018	33.673	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.032	0.007	34.792	0.005	0.005	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.873	-0.908	33.855	-0.080	-0.080	0.000	0.000	0.000	0.000
129	A	133	ILE	0	0.028	0.032	31.596	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	134	PHE	0	-0.064	-0.038	31.798	0.007	0.007	0.000	0.000	0.000	0.000
131	A	135	ILE	0	0.002	-0.005	31.151	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	136	TRP	0	0.053	0.016	29.501	0.008	0.008	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.820	-0.898	31.034	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	138	MET	0	0.029	-0.011	26.491	0.001	0.001	0.000	0.000	0.000	0.000
135	A	139	ASN	0	-0.045	-0.015	29.909	0.006	0.006	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.845	0.920	32.484	0.012	0.012	0.000	0.000	0.000	0.000
137	A	141	CYS	0	-0.040	0.002	30.891	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	142	THR	0	0.029	0.005	29.885	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	143	GLU	-1	-0.989	-0.990	31.846	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	144	SER	0	0.039	0.027	35.625	0.000	0.000	0.000	0.000	0.000	0.000
141	A	145	PRO	0	0.043	0.007	33.071	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.075	-0.037	35.315	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	147	ASN	0	0.037	0.011	37.520	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	148	TYR	0	0.010	0.031	34.057	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	149	THR	0	-0.038	-0.024	36.804	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	150	PRO	0	-0.019	0.023	33.880	0.003	0.003	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.032	-0.015	35.665	0.001	0.001	0.000	0.000	0.000	0.000
148	A	152	THR	0	0.027	-0.003	35.947	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	153	PRO	0	-0.033	-0.010	35.927	0.004	0.004	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.010	0.000	38.897	0.003	0.003	0.000	0.000	0.000	0.000
151	A	155	GLN	0	-0.056	-0.056	40.720	0.005	0.005	0.000	0.000	0.000	0.000
152	A	156	SER	0	-0.062	-0.026	40.568	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	157	MET	0	0.008	0.028	39.686	0.001	0.001	0.000	0.000	0.000	0.000
154	A	158	SER	0	0.036	0.023	38.811	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.023	-0.033	39.275	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.001	0.004	36.439	0.003	0.003	0.000	0.000	0.000	0.000
157	A	161	ASP	-1	-0.842	-0.875	33.498	-0.123	-0.123	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.799	-0.914	28.871	-0.152	-0.152	0.000	0.000	0.000	0.000
159	A	163	VAL	0	-0.065	-0.033	28.929	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.009	0.001	25.835	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	165	SER	0	-0.004	-0.003	24.005	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.004	0.001	24.797	0.016	0.016	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.047	0.027	24.229	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	168	TRP	0	0.005	-0.011	25.679	0.007	0.007	0.000	0.000	0.000	0.000
165	A	169	ASN	0	-0.047	0.000	27.221	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	GLN	0	0.090	0.048	23.225	0.009	0.009	0.000	0.000	0.000	0.000
167	A	171	SER	0	-0.055	-0.037	27.645	0.012	0.012	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.043	-0.017	30.992	0.006	0.006	0.000	0.000	0.000	0.000
169	A	173	ALA	0	0.047	0.042	31.014	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	174	HIS	0	-0.063	-0.042	32.052	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.013	-0.021	33.175	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	PHE	0	0.055	0.029	29.674	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.026	-0.007	29.172	0.004	0.004	0.000	0.000	0.000	0.000
174	A	178	SER	0	0.031	0.014	29.196	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	179	ALA	0	0.031	0.028	28.311	0.005	0.005	0.000	0.000	0.000	0.000
176	A	180	GLY	0	0.049	0.022	29.161	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	181	SER	0	0.008	-0.012	29.963	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.030	-0.006	32.262	0.005	0.005	0.000	0.000	0.000	0.000
179	A	183	ASN	0	-0.110	-0.070	34.042	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	184	PHE	0	-0.039	-0.035	35.635	0.006	0.006	0.000	0.000	0.000	0.000
181	A	185	ALA	0	0.068	0.063	31.879	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.037	-0.043	33.411	0.005	0.005	0.000	0.000	0.000	0.000
183	A	187	ILE	0	-0.018	0.005	33.104	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	188	TRP	0	0.036	-0.009	33.202	0.009	0.009	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.790	-0.874	35.301	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.068	0.023	33.756	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.783	0.889	38.185	0.020	0.020	0.000	0.000	0.000	0.000
188	A	192	ALA	0	-0.070	-0.033	41.111	0.002	0.002	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.896	0.948	40.636	0.025	0.025	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.988	0.996	40.363	0.041	0.041	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.832	-0.891	37.858	-0.063	-0.063	0.000	0.000	0.000	0.000
192	A	196	VAL	0	-0.109	-0.066	38.619	0.004	0.004	0.000	0.000	0.000	0.000
193	A	197	ILE	0	-0.026	-0.027	37.902	0.002	0.002	0.000	0.000	0.000	0.000
194	A	198	HIS	0	0.048	0.041	38.129	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.008	0.030	32.917	0.003	0.003	0.000	0.000	0.000	0.000
196	A	200	SER	0	0.053	-0.002	36.477	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	201	TYR	0	0.091	0.057	34.526	0.009	0.009	0.000	0.000	0.000	0.000
198	A	202	THR	0	-0.035	-0.049	36.941	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	SER	0	0.020	0.000	38.765	0.001	0.001	0.000	0.000	0.000	0.000
200	A	204	PRO	0	0.038	0.051	35.822	0.003	0.003	0.000	0.000	0.000	0.000
201	A	205	ASN	0	-0.075	-0.014	37.785	0.003	0.003	0.000	0.000	0.000	0.000
202	A	206	SER	0	0.011	-0.008	37.958	0.003	0.003	0.000	0.000	0.000	0.000
203	A	207	GLY	0	-0.037	-0.018	41.054	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	ILE	0	0.046	0.025	37.906	0.002	0.002	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.868	0.928	38.145	0.070	0.070	0.000	0.000	0.000	0.000
206	A	210	GLN	0	0.039	0.023	32.903	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	211	GLN	0	-0.057	-0.041	32.298	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	LEU	0	-0.043	-0.014	30.483	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	213	SER	0	0.050	0.032	26.344	0.008	0.008	0.000	0.000	0.000	0.000
210	A	214	VAL	0	-0.041	-0.019	22.393	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.016	-0.010	25.517	0.013	0.013	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.814	-0.913	21.199	-0.134	-0.134	0.000	0.000	0.000	0.000
213	A	217	TRP	0	-0.028	-0.018	24.547	0.014	0.014	0.000	0.000	0.000	0.000
214	A	218	HIS	0	0.020	0.022	24.823	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	219	PRO	0	-0.004	0.012	23.048	0.006	0.006	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.866	0.912	25.165	0.012	0.012	0.000	0.000	0.000	0.000
217	A	221	ASN	0	-0.019	-0.006	28.519	0.005	0.005	0.000	0.000	0.000	0.000
218	A	222	SER	0	0.025	0.011	30.916	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.080	-0.046	33.195	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	224	ARG	1	0.865	0.924	30.321	0.045	0.045	0.000	0.000	0.000	0.000
221	A	225	VAL	0	0.006	0.018	28.773	0.000	0.000	0.000	0.000	0.000	0.000
222	A	226	ALA	0	0.001	0.008	25.324	0.003	0.003	0.000	0.000	0.000	0.000
223	A	227	THR	0	-0.057	-0.043	27.438	0.002	0.002	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.039	0.035	24.741	0.002	0.002	0.000	0.000	0.000	0.000
225	A	229	THR	0	-0.033	-0.020	26.868	0.007	0.007	0.000	0.000	0.000	0.000
226	A	230	GLY	0	0.042	0.021	27.190	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	231	SER	0	-0.034	-0.023	28.779	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.809	-0.915	28.040	-0.216	-0.216	0.000	0.000	0.000	0.000
229	A	233	ASN	0	-0.066	-0.045	29.863	0.004	0.004	0.000	0.000	0.000	0.000
230	A	234	ASP	-1	-0.846	-0.885	30.838	-0.112	-0.112	0.000	0.000	0.000	0.000
231	A	235	PRO	0	0.004	0.026	26.627	0.009	0.009	0.000	0.000	0.000	0.000
232	A	236	SER	0	0.026	-0.010	28.214	0.007	0.007	0.000	0.000	0.000	0.000
233	A	237	ILE	0	0.009	0.001	23.793	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.044	-0.032	27.264	0.007	0.007	0.000	0.000	0.000	0.000
235	A	239	ILE	0	0.005	0.009	26.888	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	240	TRP	0	0.045	0.012	30.653	0.011	0.011	0.000	0.000	0.000	0.000
237	A	241	ASP	-1	-0.673	-0.844	32.831	-0.040	-0.040	0.000	0.000	0.000	0.000
238	A	242	LEU	0	-0.003	0.017	34.191	0.003	0.003	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.879	0.916	35.650	0.033	0.033	0.000	0.000	0.000	0.000
240	A	244	ASN	0	-0.118	-0.085	39.138	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.032	0.028	38.545	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	246	ASN	0	-0.055	-0.021	39.583	0.000	0.000	0.000	0.000	0.000	0.000
243	A	247	THR	0	-0.049	-0.036	38.988	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	248	PRO	0	-0.026	0.017	34.082	0.004	0.004	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.068	-0.026	33.442	0.003	0.003	0.000	0.000	0.000	0.000
246	A	250	GLN	0	0.053	0.028	30.572	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	251	THR	0	0.027	0.009	31.151	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.013	0.018	24.771	0.003	0.003	0.000	0.000	0.000	0.000
249	A	253	ASN	0	-0.051	-0.050	28.030	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	254	GLN	0	-0.007	-0.006	27.999	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	255	GLY	0	0.049	0.023	24.742	0.003	0.003	0.000	0.000	0.000	0.000
252	A	256	HIS	0	-0.052	-0.015	19.296	0.000	0.000	0.000	0.000	0.000	0.000
253	A	257	GLN	0	-0.063	-0.032	24.370	0.015	0.015	0.000	0.000	0.000	0.000
254	A	258	LYS	1	0.958	0.979	25.015	0.250	0.250	0.000	0.000	0.000	0.000
255	A	259	GLY	0	0.023	0.003	25.691	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	260	ILE	0	-0.056	-0.004	21.974	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.066	-0.032	20.072	0.012	0.012	0.000	0.000	0.000	0.000
258	A	262	SER	0	-0.008	-0.001	17.072	0.016	0.016	0.000	0.000	0.000	0.000
259	A	263	LEU	0	-0.008	-0.005	19.212	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	264	ASP	-1	-0.779	-0.865	15.662	-0.208	-0.208	0.000	0.000	0.000	0.000
261	A	265	TRP	0	-0.043	-0.042	18.228	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	266	CYS	0	-0.073	-0.014	16.331	0.029	0.029	0.000	0.000	0.000	0.000
263	A	267	HIS	0	0.082	0.030	18.711	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	268	GLN	0	-0.063	-0.042	18.080	0.025	0.025	0.000	0.000	0.000	0.000
265	A	269	ASP	-1	-0.746	-0.862	20.302	0.002	0.002	0.000	0.000	0.000	0.000
266	A	270	GLU	-1	-0.827	-0.912	21.766	-0.032	-0.032	0.000	0.000	0.000	0.000
267	A	271	HIS	1	0.733	0.874	23.488	0.019	0.019	0.000	0.000	0.000	0.000
268	A	272	LEU	0	0.048	0.023	17.615	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	273	LEU	0	-0.033	-0.008	19.603	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	274	LEU	0	0.008	0.010	13.018	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	275	SER	0	-0.055	-0.049	17.148	0.034	0.034	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.033	0.025	15.720	-0.059	-0.059	0.000	0.000	0.000	0.000
273	A	277	GLY	0	0.072	0.020	17.733	0.044	0.044	0.000	0.000	0.000	0.000
274	A	278	ARG	1	0.791	0.882	19.814	0.185	0.185	0.000	0.000	0.000	0.000
275	A	279	ASP	-1	-0.744	-0.868	20.991	-0.297	-0.297	0.000	0.000	0.000	0.000
276	A	280	ASN	0	-0.069	-0.021	17.363	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	281	THR	0	-0.085	-0.087	16.638	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	282	VAL	0	0.083	0.040	12.819	0.017	0.017	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.058	-0.019	15.792	0.025	0.025	0.000	0.000	0.000	0.000
280	A	284	LEU	0	0.024	0.011	15.464	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	285	TRP	0	-0.012	-0.024	18.186	0.028	0.028	0.000	0.000	0.000	0.000
282	A	286	ASN	0	0.076	0.031	21.607	0.007	0.007	0.000	0.000	0.000	0.000
283	A	287	PRO	0	-0.049	-0.034	23.371	0.005	0.005	0.000	0.000	0.000	0.000
284	A	288	GLU	-1	-0.915	-0.922	26.289	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	289	SER	0	-0.032	-0.039	28.946	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	290	ALA	0	0.045	-0.011	27.567	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	291	GLU	-1	-0.926	-0.927	26.301	-0.067	-0.067	0.000	0.000	0.000	0.000
288	A	292	GLN	0	0.007	0.000	22.000	-0.019	-0.019	0.000	0.000	0.000	0.000
289	A	293	LEU	0	-0.013	0.007	19.927	0.007	0.007	0.000	0.000	0.000	0.000
290	A	294	SER	0	-0.031	-0.021	16.060	0.022	0.022	0.000	0.000	0.000	0.000
291	A	295	GLN	0	-0.019	0.010	17.335	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	296	PHE	0	-0.001	0.002	10.967	0.023	0.023	0.000	0.000	0.000	0.000
293	A	297	PRO	0	-0.014	-0.003	11.672	0.032	0.032	0.000	0.000	0.000	0.000
294	A	298	ALA	0	0.035	0.017	12.185	-0.111	-0.111	0.000	0.000	0.000	0.000
295	A	299	ARG	1	0.735	0.840	7.984	1.830	1.830	0.000	0.000	0.000	0.000
296	A	300	GLY	0	0.031	0.023	12.990	0.038	0.038	0.000	0.000	0.000	0.000
297	A	301	ASN	0	-0.136	-0.112	16.629	0.105	0.105	0.000	0.000	0.000	0.000
298	A	302	TRP	0	0.017	0.033	18.860	0.021	0.021	0.000	0.000	0.000	0.000
299	A	303	CYS	0	0.011	0.001	14.089	-0.061	-0.061	0.000	0.000	0.000	0.000
300	A	304	PHE	0	-0.010	-0.001	15.400	0.045	0.045	0.000	0.000	0.000	0.000
301	A	305	LYS	1	0.884	0.927	14.093	0.370	0.370	0.000	0.000	0.000	0.000
302	A	306	THR	0	0.018	-0.013	12.026	-0.133	-0.133	0.000	0.000	0.000	0.000
303	A	307	LYS	1	0.783	0.889	11.716	0.350	0.350	0.000	0.000	0.000	0.000
304	A	308	PHE	0	0.092	0.030	10.989	-0.116	-0.116	0.000	0.000	0.000	0.000
305	A	309	ALA	0	0.007	-0.014	9.346	0.005	0.005	0.000	0.000	0.000	0.000
306	A	310	PRO	0	-0.034	-0.012	11.373	0.046	0.046	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.827	-0.900	14.032	0.141	0.141	0.000	0.000	0.000	0.000
308	A	312	ALA	0	0.003	-0.004	10.753	0.064	0.064	0.000	0.000	0.000	0.000
309	A	313	PRO	0	0.074	0.040	11.261	0.014	0.014	0.000	0.000	0.000	0.000
310	A	314	ASP	-1	-0.794	-0.864	11.596	0.154	0.154	0.000	0.000	0.000	0.000
311	A	315	LEU	0	-0.065	-0.037	5.979	0.019	0.019	0.000	0.000	0.000	0.000
312	A	316	PHE	0	0.013	0.003	7.584	0.002	0.002	0.000	0.000	0.000	0.000
313	A	317	ALA	0	0.001	0.019	6.906	-0.436	-0.436	0.000	0.000	0.000	0.000
314	A	318	CYS	0	-0.045	-0.025	8.043	0.401	0.401	0.000	0.000	0.000	0.000
315	A	319	ALA	0	-0.022	-0.001	10.261	-0.160	-0.160	0.000	0.000	0.000	0.000
316	A	320	SER	0	0.038	-0.006	12.187	0.090	0.090	0.000	0.000	0.000	0.000
317	A	321	PHE	0	-0.028	-0.001	14.540	-0.018	-0.018	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.820	-0.894	14.975	-0.596	-0.596	0.000	0.000	0.000	0.000
319	A	323	ASN	0	-0.061	-0.044	13.041	0.098	0.098	0.000	0.000	0.000	0.000
320	A	324	LYS	1	0.889	0.971	8.583	1.435	1.435	0.000	0.000	0.000	0.000
321	A	325	ILE	0	-0.032	0.010	7.074	0.014	0.014	0.000	0.000	0.000	0.000
322	A	326	GLU	-1	-0.813	-0.873	5.798	-2.498	-2.498	0.000	0.000	0.000	0.000
323	A	327	VAL	0	-0.022	-0.005	2.166	0.383	1.552	0.922	-0.802	-1.289	0.002
324	A	328	GLN	0	-0.044	-0.041	3.597	-1.559	-1.194	0.014	-0.227	-0.152	-0.001
325	A	329	THR	0	0.024	0.011	5.775	0.581	0.581	0.000	0.000	0.000	0.000
326	A	330	LEU	0	-0.021	-0.010	8.090	-0.118	-0.118	0.000	0.000	0.000	0.000
327	A	331	GLN	0	-0.035	-0.039	10.847	-0.032	-0.032	0.000	0.000	0.000	0.000
328	A	332	ASN	0	0.056	0.011	9.364	0.104	0.104	0.000	0.000	0.000	0.000
329	A	333	LEU	0	-0.083	-0.034	11.422	-0.071	-0.071	0.000	0.000	0.000	0.000
330	A	334	THR	0	0.015	0.002	14.426	0.023	0.023	0.000	0.000	0.000	0.000
331	A	335	ASN	0	-0.047	-0.013	13.209	0.086	0.086	0.000	0.000	0.000	0.000
332	A	336	THR	0	-0.033	-0.025	16.448	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	337	LEU	0	-0.078	-0.028	15.749	-0.011	-0.011	0.000	0.000	0.000	0.000
334	A	338	ASP	-1	-0.898	-0.935	14.623	0.121	0.121	0.000	0.000	0.000	0.000
335	A	339	GLU	-1	-0.993	-0.999	16.468	-0.051	-0.051	0.000	0.000	0.000	0.000
336	A	362	SER	0	-0.030	-0.026	14.873	0.021	0.021	0.000	0.000	0.000	0.000
337	A	363	LYS	1	0.943	0.953	15.052	0.267	0.267	0.000	0.000	0.000	0.000
338	A	364	GLU	-1	-0.760	-0.856	12.224	-0.186	-0.186	0.000	0.000	0.000	0.000
339	A	365	LYS	1	0.945	0.971	12.124	0.110	0.110	0.000	0.000	0.000	0.000
340	A	366	PRO	0	-0.062	-0.007	14.390	0.055	0.055	0.000	0.000	0.000	0.000
341	A	367	SER	0	0.009	-0.015	17.695	-0.021	-0.021	0.000	0.000	0.000	0.000
342	A	368	VAL	0	-0.036	-0.011	19.296	0.019	0.019	0.000	0.000	0.000	0.000
343	A	369	PHE	0	0.030	0.004	22.544	0.012	0.012	0.000	0.000	0.000	0.000
344	A	370	HIS	0	-0.048	0.010	21.773	0.002	0.002	0.000	0.000	0.000	0.000
345	A	371	LEU	0	0.039	-0.022	15.203	-0.021	-0.021	0.000	0.000	0.000	0.000
346	A	372	GLN	0	-0.023	-0.019	19.583	0.017	0.017	0.000	0.000	0.000	0.000
347	A	373	ALA	0	-0.001	0.011	20.208	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	374	PRO	0	0.056	0.034	17.077	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	375	THR	0	0.005	-0.021	20.245	0.021	0.021	0.000	0.000	0.000	0.000
350	A	376	TRP	0	-0.058	-0.030	15.180	-0.025	-0.025	0.000	0.000	0.000	0.000
351	A	377	TYR	0	-0.063	-0.055	15.339	0.033	0.033	0.000	0.000	0.000	0.000
352	A	378	GLY	0	-0.068	-0.025	22.064	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	379	GLU	-1	-0.842	-0.909	25.736	0.128	0.128	0.000	0.000	0.000	0.000
354	A	380	PRO	0	-0.055	-0.025	27.553	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	381	SER	0	-0.090	-0.061	29.537	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	382	PRO	0	0.017	-0.003	31.614	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	383	ALA	0	0.026	0.025	30.909	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	384	ALA	0	-0.011	0.000	32.713	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	385	HIS	0	-0.006	-0.011	31.658	0.010	0.010	0.000	0.000	0.000	0.000
360	A	386	TRP	0	-0.006	0.010	36.646	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	387	ALA	0	0.025	-0.002	38.884	0.003	0.003	0.000	0.000	0.000	0.000
362	A	388	PHE	0	0.013	-0.009	41.421	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	389	GLY	0	0.026	0.020	44.581	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	390	GLY	0	-0.001	0.005	44.846	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	391	LYS	1	0.878	0.932	44.430	-0.058	-0.058	0.000	0.000	0.000	0.000
366	A	392	LEU	0	-0.025	-0.013	38.958	0.004	0.004	0.000	0.000	0.000	0.000
367	A	393	VAL	0	-0.017	-0.016	38.323	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	394	GLN	0	0.017	0.000	37.221	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	395	ILE	0	0.041	0.030	33.484	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	396	THR	0	-0.015	-0.033	37.602	0.000	0.000	0.000	0.000	0.000	0.000
371	A	397	PRO	0	-0.006	-0.019	37.984	0.001	0.001	0.000	0.000	0.000	0.000
372	A	398	ASP	-1	-0.813	-0.920	39.291	0.033	0.033	0.000	0.000	0.000	0.000
373	A	399	GLY	0	-0.057	-0.017	35.667	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	400	LYS	1	0.898	0.956	35.877	-0.023	-0.023	0.000	0.000	0.000	0.000
375	A	401	GLY	0	0.004	0.019	38.452	0.000	0.000	0.000	0.000	0.000	0.000
376	A	402	VAL	0	0.001	0.021	38.391	0.003	0.003	0.000	0.000	0.000	0.000
377	A	403	SER	0	-0.028	-0.015	40.644	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	404	ILE	0	0.004	0.004	41.986	0.004	0.004	0.000	0.000	0.000	0.000
379	A	405	THR	0	-0.020	-0.004	44.206	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	406	ASN	0	0.009	0.004	45.699	0.004	0.004	0.000	0.000	0.000	0.000
381	A	407	PRO	0	0.005	0.026	44.326	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	408	LYS	1	0.977	0.980	47.587	-0.047	-0.047	0.000	0.000	0.000	0.000
383	A	409	ILE	0	0.030	0.010	46.202	0.000	0.000	0.000	0.000	0.000	0.000
384	A	410	SER	0	-0.023	0.002	48.355	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ALA)