FMO DATABASE

FMODB ID: 49VGN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6180956.748809
FMO2-HF: Nuclear repulsion	6034278.68381
FMO2-HF: Total energy	-146678.064999
FMO2-MP2: Total energy	-147110.261885

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.
-1.852	1.831	8.05	-5.012	-6.722	0

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 : 0.057 / q_NPA : 0.026

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	-0.007	0.005	3.003	-1.015	1.459	0.449	-1.281	-1.642	0.000
4	A	8	SER	0	-0.011	-0.013	5.922	0.144	0.144	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.885	0.926	9.407	0.371	0.371	0.000	0.000	0.000	0.000
6	A	10	THR	0	-0.026	-0.027	12.410	0.012	0.012	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.049	0.022	11.871	0.092	0.092	0.000	0.000	0.000	0.000
8	A	12	THR	0	-0.012	0.017	12.898	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	13	PHE	0	0.002	-0.004	10.030	0.008	0.008	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.013	-0.005	11.891	0.048	0.048	0.000	0.000	0.000	0.000
11	A	15	TRP	0	-0.066	-0.033	6.162	-0.155	-0.155	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.049	-0.035	11.656	0.013	0.013	0.000	0.000	0.000	0.000
13	A	17	HIS	0	0.002	-0.033	13.493	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.828	-0.852	13.330	0.201	0.201	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.786	0.864	13.514	-0.236	-0.236	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.021	-0.004	9.028	0.103	0.103	0.000	0.000	0.000	0.000
17	A	21	PRO	0	0.016	0.018	8.126	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.008	0.003	7.825	0.090	0.090	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.012	0.006	5.471	-0.117	-0.117	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.040	0.011	8.304	0.070	0.070	0.000	0.000	0.000	0.000
21	A	25	SER	0	0.008	-0.007	9.510	-0.092	-0.092	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.053	0.033	11.568	0.047	0.047	0.000	0.000	0.000	0.000
23	A	27	THR	0	0.032	-0.004	15.301	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	28	VAL	0	-0.038	-0.003	16.301	0.047	0.047	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.007	-0.016	18.097	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	30	GLY	0	-0.027	0.000	20.600	0.020	0.020	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.026	-0.016	18.871	0.008	0.008	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.013	-0.004	21.006	0.013	0.013	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.885	-0.937	18.809	-0.352	-0.352	0.000	0.000	0.000	0.000
30	A	34	ALA	0	-0.022	-0.022	21.583	0.025	0.025	0.000	0.000	0.000	0.000
31	A	35	ASN	0	-0.044	-0.034	21.841	0.006	0.006	0.000	0.000	0.000	0.000
32	A	36	PHE	0	0.000	-0.002	24.491	0.011	0.011	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.030	0.036	19.340	0.029	0.029	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.038	-0.025	22.170	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.818	-0.901	20.133	-0.170	-0.170	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.036	-0.018	18.519	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	41	SER	0	0.063	0.006	16.054	0.031	0.031	0.000	0.000	0.000	0.000
38	A	42	LEU	0	-0.044	-0.008	15.160	0.016	0.016	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.851	-0.910	11.070	-0.357	-0.357	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.009	0.017	10.747	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	45	TRP	0	0.005	-0.012	5.650	0.021	0.021	0.000	0.000	0.000	0.000
42	A	46	SER	0	0.040	0.008	6.805	0.040	0.040	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.019	0.009	2.706	-0.684	-0.249	0.772	-0.264	-0.944	0.000
44	A	48	LEU	0	-0.010	-0.008	4.484	0.327	0.410	-0.001	-0.002	-0.080	0.000
45	A	49	ALA	0	-0.020	0.006	6.781	-0.191	-0.191	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.006	-0.010	6.844	0.251	0.251	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.905	-0.957	6.515	0.668	0.668	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.075	-0.035	2.666	-0.509	0.106	0.325	-0.312	-0.629	-0.002
49	A	53	GLU	-1	-0.838	-0.908	4.715	-0.387	-0.396	-0.001	-0.003	0.014	0.000
50	A	54	LYS	1	0.782	0.881	7.395	-0.243	-0.243	0.000	0.000	0.000	0.000
51	A	55	PRO	0	-0.009	0.018	8.385	0.108	0.108	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.077	-0.042	9.755	0.054	0.054	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.004	-0.006	11.873	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.002	-0.005	13.449	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.048	-0.025	15.698	0.028	0.028	0.000	0.000	0.000	0.000
56	A	60	GLN	0	-0.077	-0.046	19.083	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	61	VAL	0	-0.012	-0.004	20.005	0.017	0.017	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.833	-0.873	22.836	-0.132	-0.132	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.038	-0.024	24.223	0.001	0.001	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.853	0.945	20.439	0.266	0.266	0.000	0.000	0.000	0.000
61	A	65	PHE	0	0.023	0.008	18.149	0.018	0.018	0.000	0.000	0.000	0.000
62	A	66	ASN	0	0.006	0.016	19.814	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.803	-0.900	18.546	-0.305	-0.305	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.011	-0.005	14.232	0.025	0.025	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.803	-0.882	17.046	-0.182	-0.182	0.000	0.000	0.000	0.000
66	A	70	TRP	0	0.040	0.020	12.745	0.019	0.019	0.000	0.000	0.000	0.000
67	A	71	SER	0	0.004	0.006	17.812	0.005	0.005	0.000	0.000	0.000	0.000
68	A	72	HIS	0	-0.033	-0.036	19.420	0.000	0.000	0.000	0.000	0.000	0.000
69	A	73	ASN	0	0.032	-0.002	16.880	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	74	ASN	0	-0.089	-0.019	19.459	0.020	0.020	0.000	0.000	0.000	0.000
71	A	75	LYN	0	-0.042	-0.026	17.540	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	76	ILE	0	0.031	0.009	20.705	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.010	0.014	15.715	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.023	0.007	18.996	0.006	0.006	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.001	-0.013	19.723	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	80	ALA	0	-0.018	0.002	21.027	0.020	0.020	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.014	0.003	21.984	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.829	-0.929	24.303	-0.202	-0.202	0.000	0.000	0.000	0.000
79	A	83	ASN	0	-0.044	-0.013	26.336	0.006	0.006	0.000	0.000	0.000	0.000
80	A	84	GLY	0	-0.018	-0.013	29.437	0.009	0.009	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.048	-0.007	28.328	0.010	0.010	0.000	0.000	0.000	0.000
82	A	86	LEU	0	-0.002	0.002	25.366	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.792	-0.878	23.568	-0.086	-0.086	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.015	-0.002	23.012	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	89	TYR	0	-0.008	-0.033	19.288	0.000	0.000	0.000	0.000	0.000	0.000
86	A	90	SER	0	0.032	0.009	20.602	0.005	0.005	0.000	0.000	0.000	0.000
87	A	91	THR	0	-0.033	-0.014	15.599	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	92	ASN	0	-0.087	-0.039	18.847	0.006	0.006	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.874	-0.946	19.440	0.121	0.121	0.000	0.000	0.000	0.000
90	A	94	ALA	0	0.055	0.015	14.497	0.000	0.000	0.000	0.000	0.000	0.000
91	A	95	ASN	0	-0.060	-0.056	10.825	0.006	0.006	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.073	-0.009	14.251	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.033	0.003	17.017	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	98	ILE	0	0.003	0.017	15.524	0.001	0.001	0.000	0.000	0.000	0.000
95	A	99	ASN	0	0.018	-0.003	18.123	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	100	SER	0	0.002	-0.001	21.630	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	MET	0	-0.066	-0.019	23.570	0.014	0.014	0.000	0.000	0.000	0.000
98	A	102	ALA	0	-0.007	-0.007	26.544	0.004	0.004	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.780	0.851	26.509	0.103	0.103	0.000	0.000	0.000	0.000
100	A	104	PHE	0	-0.007	-0.005	28.533	0.009	0.009	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.051	0.007	30.251	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.049	-0.024	32.767	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	107	HIS	0	0.021	0.019	30.029	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	108	SER	0	-0.025	-0.026	33.916	0.004	0.004	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.127	-0.067	33.592	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	110	SER	0	0.025	-0.003	29.591	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	111	VAL	0	-0.003	-0.003	26.162	0.009	0.009	0.000	0.000	0.000	0.000
108	A	112	LYS	1	0.841	0.931	24.442	0.206	0.206	0.000	0.000	0.000	0.000
109	A	113	THR	0	-0.010	0.003	22.449	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	114	VAL	0	-0.022	-0.016	21.042	0.023	0.023	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.821	0.899	19.646	0.130	0.130	0.000	0.000	0.000	0.000
112	A	116	PHE	0	0.056	0.016	21.137	0.019	0.019	0.000	0.000	0.000	0.000
113	A	117	ASN	0	-0.011	-0.016	23.626	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.053	0.023	24.172	0.007	0.007	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.798	0.895	25.147	0.024	0.024	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.075	-0.048	28.525	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.818	-0.897	25.093	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.007	0.003	25.842	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.071	-0.031	28.342	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	124	LEU	0	0.016	0.020	23.881	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	125	ALA	0	-0.014	-0.014	26.275	0.007	0.007	0.000	0.000	0.000	0.000
122	A	126	SER	0	0.003	-0.001	25.976	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.009	0.012	27.143	0.010	0.010	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.055	0.023	28.306	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.015	-0.025	30.578	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	ASN	0	-0.045	-0.021	33.063	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.024	0.004	34.260	0.006	0.006	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.840	-0.879	33.221	-0.093	-0.093	0.000	0.000	0.000	0.000
129	A	133	ILE	0	0.022	0.003	31.354	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	134	PHE	0	-0.024	-0.005	31.519	0.008	0.008	0.000	0.000	0.000	0.000
131	A	135	ILE	0	-0.005	-0.011	30.652	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	136	TRP	0	0.013	-0.005	29.173	0.009	0.009	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.800	-0.884	30.240	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	138	MET	0	0.052	0.022	26.132	0.001	0.001	0.000	0.000	0.000	0.000
135	A	139	ASN	0	-0.090	-0.052	29.537	0.006	0.006	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.903	0.935	32.126	0.019	0.019	0.000	0.000	0.000	0.000
137	A	141	CYS	0	-0.067	-0.012	30.296	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	142	THR	0	0.008	-0.003	29.597	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	143	GLU	-1	-0.997	-0.976	31.577	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	144	SER	0	0.006	-0.009	35.400	0.001	0.001	0.000	0.000	0.000	0.000
141	A	145	PRO	0	0.037	0.020	32.441	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.074	-0.050	34.631	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	147	ASN	0	0.054	0.018	37.539	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	148	TYR	0	0.019	0.042	33.282	0.000	0.000	0.000	0.000	0.000	0.000
145	A	149	THR	0	-0.033	-0.021	35.743	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	150	PRO	0	-0.021	0.014	33.261	0.004	0.004	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.036	-0.016	35.310	0.002	0.002	0.000	0.000	0.000	0.000
148	A	152	THR	0	0.042	0.001	35.329	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	153	PRO	0	-0.071	-0.012	35.535	0.004	0.004	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.029	0.021	38.229	0.002	0.002	0.000	0.000	0.000	0.000
151	A	155	GLN	0	-0.093	-0.092	40.075	0.006	0.006	0.000	0.000	0.000	0.000
152	A	156	SER	0	-0.065	-0.031	40.389	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	157	MET	0	0.000	0.013	39.419	0.002	0.002	0.000	0.000	0.000	0.000
154	A	158	SER	0	0.035	0.025	38.096	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.042	-0.038	38.816	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	VAL	0	-0.006	-0.003	35.830	0.002	0.002	0.000	0.000	0.000	0.000
157	A	161	ASP	-1	-0.792	-0.851	32.952	-0.136	-0.136	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.825	-0.917	28.370	-0.173	-0.173	0.000	0.000	0.000	0.000
159	A	163	VAL	0	-0.048	-0.025	28.295	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	164	ILE	0	0.000	0.009	25.040	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	165	SER	0	0.004	0.014	23.423	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	166	LEU	0	0.009	-0.007	24.349	0.020	0.020	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.025	0.027	23.951	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	168	TRP	0	0.004	-0.018	25.281	0.008	0.008	0.000	0.000	0.000	0.000
165	A	169	ASN	0	-0.028	-0.015	26.469	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	GLN	0	0.068	0.037	23.363	0.011	0.011	0.000	0.000	0.000	0.000
167	A	171	SER	0	-0.034	-0.016	26.871	0.014	0.014	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.090	-0.041	30.351	0.008	0.008	0.000	0.000	0.000	0.000
169	A	173	ALA	0	0.095	0.059	30.642	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	174	HIS	0	-0.076	-0.043	31.668	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.003	-0.002	32.947	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	PHE	0	0.045	0.025	29.320	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	ALA	0	0.000	0.005	28.845	0.005	0.005	0.000	0.000	0.000	0.000
174	A	178	SER	0	0.000	-0.007	29.007	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.002	0.005	27.838	0.006	0.006	0.000	0.000	0.000	0.000
176	A	180	GLY	0	0.029	0.015	28.918	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	181	SER	0	0.008	-0.012	29.417	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.043	-0.023	31.945	0.005	0.005	0.000	0.000	0.000	0.000
179	A	183	ASN	0	-0.109	-0.076	33.753	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	184	PHE	0	-0.028	-0.025	35.037	0.006	0.006	0.000	0.000	0.000	0.000
181	A	185	ALA	0	0.053	0.036	31.429	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.021	-0.014	33.216	0.005	0.005	0.000	0.000	0.000	0.000
183	A	187	ILE	0	-0.030	-0.011	32.494	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	188	TRP	0	0.046	0.000	32.672	0.011	0.011	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.779	-0.874	35.064	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.050	0.010	33.171	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.773	0.887	37.693	0.026	0.026	0.000	0.000	0.000	0.000
188	A	192	ALA	0	-0.033	-0.036	40.996	0.002	0.002	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.888	0.954	39.908	0.031	0.031	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.956	0.982	40.179	0.045	0.045	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.764	-0.856	37.440	-0.071	-0.071	0.000	0.000	0.000	0.000
192	A	196	VAL	0	-0.091	-0.051	38.066	0.005	0.005	0.000	0.000	0.000	0.000
193	A	197	ILE	0	-0.011	-0.010	37.301	0.003	0.003	0.000	0.000	0.000	0.000
194	A	198	HIS	0	0.035	0.039	37.431	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.021	0.025	32.888	0.003	0.003	0.000	0.000	0.000	0.000
196	A	200	SER	0	0.030	0.004	35.978	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	201	TYR	0	0.083	0.039	34.329	0.008	0.008	0.000	0.000	0.000	0.000
198	A	202	THR	0	-0.054	-0.051	36.599	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	SER	0	0.040	0.023	38.067	0.002	0.002	0.000	0.000	0.000	0.000
200	A	204	PRO	0	0.014	0.032	35.333	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	ASN	0	-0.053	-0.022	37.131	0.004	0.004	0.000	0.000	0.000	0.000
202	A	206	SER	0	-0.003	-0.003	37.669	0.004	0.004	0.000	0.000	0.000	0.000
203	A	207	GLY	0	-0.015	-0.003	40.685	0.000	0.000	0.000	0.000	0.000	0.000
204	A	208	ILE	0	0.006	0.008	37.113	0.002	0.002	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.906	0.934	38.034	0.077	0.077	0.000	0.000	0.000	0.000
206	A	210	GLN	0	0.014	0.025	32.484	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	211	GLN	0	-0.031	-0.011	31.851	0.002	0.002	0.000	0.000	0.000	0.000
208	A	212	LEU	0	-0.048	-0.015	30.113	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	213	SER	0	0.048	0.028	25.811	0.009	0.009	0.000	0.000	0.000	0.000
210	A	214	VAL	0	-0.021	-0.010	21.726	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.038	-0.013	24.914	0.014	0.014	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.797	-0.914	20.385	-0.165	-0.165	0.000	0.000	0.000	0.000
213	A	217	TRP	0	-0.052	-0.023	24.253	0.018	0.018	0.000	0.000	0.000	0.000
214	A	218	HIS	0	0.017	0.009	24.420	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	219	PRO	0	0.001	0.013	22.770	0.005	0.005	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.877	0.922	24.888	0.009	0.009	0.000	0.000	0.000	0.000
217	A	221	ASN	0	0.003	0.016	28.350	0.003	0.003	0.000	0.000	0.000	0.000
218	A	222	SER	0	0.063	0.017	30.730	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.091	-0.036	32.486	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	ARG	1	0.855	0.929	29.815	0.046	0.046	0.000	0.000	0.000	0.000
221	A	225	VAL	0	0.032	0.020	28.335	0.000	0.000	0.000	0.000	0.000	0.000
222	A	226	ALA	0	0.009	0.028	24.890	0.003	0.003	0.000	0.000	0.000	0.000
223	A	227	THR	0	-0.066	-0.051	26.975	0.001	0.001	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.030	0.025	24.520	0.005	0.005	0.000	0.000	0.000	0.000
225	A	229	THR	0	-0.040	-0.025	26.619	0.003	0.003	0.000	0.000	0.000	0.000
226	A	230	GLY	0	0.061	0.038	26.991	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	231	SER	0	-0.039	-0.035	28.507	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.784	-0.892	27.399	-0.232	-0.232	0.000	0.000	0.000	0.000
229	A	233	ASN	0	-0.051	-0.043	29.519	0.009	0.009	0.000	0.000	0.000	0.000
230	A	234	ASP	-1	-0.845	-0.905	31.096	-0.117	-0.117	0.000	0.000	0.000	0.000
231	A	235	PRO	0	0.010	0.031	26.041	0.007	0.007	0.000	0.000	0.000	0.000
232	A	236	SER	0	0.040	0.014	27.821	0.004	0.004	0.000	0.000	0.000	0.000
233	A	237	ILE	0	0.016	0.000	23.427	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.052	-0.021	26.671	0.006	0.006	0.000	0.000	0.000	0.000
235	A	239	ILE	0	0.018	0.022	26.051	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	240	TRP	0	0.043	0.009	29.916	0.013	0.013	0.000	0.000	0.000	0.000
237	A	241	ASP	-1	-0.748	-0.862	32.110	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	242	LEU	0	0.003	-0.006	33.757	0.004	0.004	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.810	0.883	34.944	0.037	0.037	0.000	0.000	0.000	0.000
240	A	244	ASN	0	-0.026	-0.023	38.895	0.000	0.000	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.031	0.025	38.214	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	246	ASN	0	-0.050	-0.025	39.293	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	247	THR	0	-0.041	-0.029	38.364	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	PRO	0	-0.033	0.016	33.323	0.004	0.004	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.035	-0.024	33.196	0.004	0.004	0.000	0.000	0.000	0.000
246	A	250	GLN	0	0.015	0.009	30.019	0.000	0.000	0.000	0.000	0.000	0.000
247	A	251	THR	0	-0.018	-0.016	30.845	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	252	LEU	0	0.033	0.036	24.516	0.003	0.003	0.000	0.000	0.000	0.000
249	A	253	ASN	0	-0.042	-0.046	27.980	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	254	GLN	0	-0.008	-0.006	27.748	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	GLY	0	0.050	0.017	23.914	0.004	0.004	0.000	0.000	0.000	0.000
252	A	256	HIS	0	-0.057	-0.006	18.807	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	257	GLN	0	-0.067	-0.042	23.600	0.020	0.020	0.000	0.000	0.000	0.000
254	A	258	LYS	1	0.871	0.943	23.852	0.292	0.292	0.000	0.000	0.000	0.000
255	A	259	GLY	0	0.009	0.002	25.281	0.001	0.001	0.000	0.000	0.000	0.000
256	A	260	ILE	0	-0.053	-0.030	21.410	-0.028	-0.028	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.069	-0.037	19.675	0.017	0.017	0.000	0.000	0.000	0.000
258	A	262	SER	0	0.008	0.009	16.746	0.003	0.003	0.000	0.000	0.000	0.000
259	A	263	LEU	0	-0.020	-0.002	19.015	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	264	ASP	-1	-0.772	-0.870	15.114	-0.255	-0.255	0.000	0.000	0.000	0.000
261	A	265	TRP	0	-0.030	-0.028	17.963	0.003	0.003	0.000	0.000	0.000	0.000
262	A	266	CYS	0	-0.041	-0.001	15.703	0.025	0.025	0.000	0.000	0.000	0.000
263	A	267	HIS	0	0.040	0.007	18.443	0.009	0.009	0.000	0.000	0.000	0.000
264	A	268	GLN	0	-0.054	-0.037	17.850	0.026	0.026	0.000	0.000	0.000	0.000
265	A	269	ASP	-1	-0.802	-0.887	20.221	0.016	0.016	0.000	0.000	0.000	0.000
266	A	270	GLU	-1	-0.817	-0.896	21.200	-0.036	-0.036	0.000	0.000	0.000	0.000
267	A	271	HIS	1	0.800	0.890	23.339	0.014	0.014	0.000	0.000	0.000	0.000
268	A	272	LEU	0	0.021	0.019	17.230	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	273	LEU	0	-0.035	-0.009	19.447	0.000	0.000	0.000	0.000	0.000	0.000
270	A	274	LEU	0	0.028	0.019	12.787	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	275	SER	0	-0.038	-0.044	16.945	0.036	0.036	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.023	-0.005	15.550	-0.059	-0.059	0.000	0.000	0.000	0.000
273	A	277	GLY	0	0.082	0.038	17.596	0.045	0.045	0.000	0.000	0.000	0.000
274	A	278	ARG	1	0.788	0.888	19.334	0.187	0.187	0.000	0.000	0.000	0.000
275	A	279	ASP	-1	-0.761	-0.872	20.828	-0.306	-0.306	0.000	0.000	0.000	0.000
276	A	280	ASN	0	-0.056	-0.031	17.376	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	281	THR	0	-0.053	-0.049	16.134	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	282	VAL	0	0.078	0.037	12.545	0.002	0.002	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.044	-0.009	15.286	0.023	0.023	0.000	0.000	0.000	0.000
280	A	284	LEU	0	0.018	0.009	15.405	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	285	TRP	0	-0.002	-0.009	18.067	0.027	0.027	0.000	0.000	0.000	0.000
282	A	286	ASN	0	0.073	0.026	21.430	0.004	0.004	0.000	0.000	0.000	0.000
283	A	287	PRO	0	-0.049	-0.029	22.965	0.002	0.002	0.000	0.000	0.000	0.000
284	A	288	GLU	-1	-0.899	-0.929	25.907	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	289	SER	0	-0.065	-0.076	28.173	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	290	ALA	0	0.018	0.005	27.435	0.000	0.000	0.000	0.000	0.000	0.000
287	A	291	GLU	-1	-0.846	-0.883	25.647	-0.061	-0.061	0.000	0.000	0.000	0.000
288	A	292	GLN	0	-0.022	-0.010	21.612	-0.018	-0.018	0.000	0.000	0.000	0.000
289	A	293	LEU	0	-0.010	-0.003	19.549	0.010	0.010	0.000	0.000	0.000	0.000
290	A	294	SER	0	-0.047	-0.039	15.350	0.029	0.029	0.000	0.000	0.000	0.000
291	A	295	GLN	0	-0.023	0.016	16.940	-0.024	-0.024	0.000	0.000	0.000	0.000
292	A	296	PHE	0	0.018	0.008	10.742	0.032	0.032	0.000	0.000	0.000	0.000
293	A	297	PRO	0	-0.031	-0.006	10.866	0.039	0.039	0.000	0.000	0.000	0.000
294	A	298	ALA	0	0.041	0.009	11.441	-0.147	-0.147	0.000	0.000	0.000	0.000
295	A	299	ARG	1	0.737	0.826	7.627	2.011	2.011	0.000	0.000	0.000	0.000
296	A	300	GLY	0	0.028	0.021	12.931	0.036	0.036	0.000	0.000	0.000	0.000
297	A	301	ASN	0	-0.104	-0.091	16.741	0.109	0.109	0.000	0.000	0.000	0.000
298	A	302	TRP	0	0.014	0.037	18.711	0.020	0.020	0.000	0.000	0.000	0.000
299	A	303	CYS	0	-0.007	-0.003	13.100	-0.058	-0.058	0.000	0.000	0.000	0.000
300	A	304	PHE	0	0.023	0.018	15.118	0.039	0.039	0.000	0.000	0.000	0.000
301	A	305	LYS	1	0.871	0.941	14.318	0.435	0.435	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.026	-0.027	11.725	-0.153	-0.153	0.000	0.000	0.000	0.000
303	A	307	LYS	1	0.810	0.887	11.501	0.374	0.374	0.000	0.000	0.000	0.000
304	A	308	PHE	0	0.062	0.005	10.605	-0.140	-0.140	0.000	0.000	0.000	0.000
305	A	309	ALA	0	0.013	0.012	8.935	-0.022	-0.022	0.000	0.000	0.000	0.000
306	A	310	PRO	0	-0.028	-0.007	10.921	0.058	0.058	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.828	-0.901	13.944	0.149	0.149	0.000	0.000	0.000	0.000
308	A	312	ALA	0	-0.027	-0.021	10.868	0.074	0.074	0.000	0.000	0.000	0.000
309	A	313	PRO	0	0.066	0.037	10.967	0.025	0.025	0.000	0.000	0.000	0.000
310	A	314	ASP	-1	-0.789	-0.861	11.491	0.180	0.180	0.000	0.000	0.000	0.000
311	A	315	LEU	0	-0.032	-0.002	5.736	0.056	0.056	0.000	0.000	0.000	0.000
312	A	316	PHE	0	-0.007	-0.010	7.217	-0.021	-0.021	0.000	0.000	0.000	0.000
313	A	317	ALA	0	0.030	0.025	6.347	-0.477	-0.477	0.000	0.000	0.000	0.000
314	A	318	CYS	0	-0.035	-0.025	7.591	0.465	0.465	0.000	0.000	0.000	0.000
315	A	319	ALA	0	0.019	0.022	9.481	-0.261	-0.261	0.000	0.000	0.000	0.000
316	A	320	SER	0	0.002	-0.030	12.026	0.137	0.137	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.021	0.006	14.231	0.000	0.000	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.852	-0.906	14.909	-0.589	-0.589	0.000	0.000	0.000	0.000
319	A	323	ASN	0	-0.044	-0.042	13.100	0.098	0.098	0.000	0.000	0.000	0.000
320	A	324	LYS	1	0.861	0.938	8.389	1.456	1.456	0.000	0.000	0.000	0.000
321	A	325	ILE	0	-0.015	0.027	7.152	0.098	0.098	0.000	0.000	0.000	0.000
322	A	326	GLU	-1	-0.833	-0.890	5.237	-2.631	-2.631	0.000	0.000	0.000	0.000
323	A	327	VAL	0	-0.027	-0.011	1.683	1.523	0.434	5.869	-2.315	-2.466	0.012
324	A	328	GLN	0	-0.032	-0.026	2.703	-3.249	-2.120	0.638	-0.835	-0.932	-0.010
325	A	329	THR	0	0.004	0.003	5.321	0.718	0.763	-0.001	0.000	-0.043	0.000
326	A	330	LEU	0	-0.030	-0.019	7.751	-0.163	-0.163	0.000	0.000	0.000	0.000
327	A	331	GLN	0	-0.026	-0.026	11.117	-0.063	-0.063	0.000	0.000	0.000	0.000
328	A	332	ASN	0	0.031	0.004	9.817	0.182	0.182	0.000	0.000	0.000	0.000
329	A	333	LEU	0	-0.056	-0.039	11.672	-0.070	-0.070	0.000	0.000	0.000	0.000
330	A	334	THR	0	0.007	-0.013	14.963	0.041	0.041	0.000	0.000	0.000	0.000
331	A	335	ASN	0	-0.021	-0.009	13.323	0.070	0.070	0.000	0.000	0.000	0.000
332	A	336	THR	0	-0.069	-0.018	16.425	0.021	0.021	0.000	0.000	0.000	0.000
333	A	337	LEU	0	-0.066	-0.032	16.533	-0.013	-0.013	0.000	0.000	0.000	0.000
334	A	338	ASP	-1	-0.883	-0.935	14.987	0.191	0.191	0.000	0.000	0.000	0.000
335	A	339	GLU	-1	-1.036	-1.016	16.319	-0.059	-0.059	0.000	0.000	0.000	0.000
336	A	362	SER	0	0.001	-0.013	14.882	0.002	0.002	0.000	0.000	0.000	0.000
337	A	363	LYS	1	0.937	0.959	15.195	0.275	0.275	0.000	0.000	0.000	0.000
338	A	364	GLU	-1	-0.738	-0.855	12.668	-0.119	-0.119	0.000	0.000	0.000	0.000
339	A	365	LYS	1	0.901	0.963	12.026	0.100	0.100	0.000	0.000	0.000	0.000
340	A	366	PRO	0	-0.050	-0.008	14.130	0.068	0.068	0.000	0.000	0.000	0.000
341	A	367	SER	0	0.032	0.001	17.495	-0.024	-0.024	0.000	0.000	0.000	0.000
342	A	368	VAL	0	-0.013	0.000	19.189	0.024	0.024	0.000	0.000	0.000	0.000
343	A	369	PHE	0	-0.036	-0.031	22.280	0.004	0.004	0.000	0.000	0.000	0.000
344	A	370	HIS	0	0.006	0.023	21.605	0.003	0.003	0.000	0.000	0.000	0.000
345	A	371	LEU	0	0.039	0.017	14.951	-0.017	-0.017	0.000	0.000	0.000	0.000
346	A	372	GLN	0	-0.052	-0.030	19.575	0.026	0.026	0.000	0.000	0.000	0.000
347	A	373	ALA	0	0.011	0.002	20.252	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	374	PRO	0	0.042	0.036	17.043	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	375	THR	0	-0.025	-0.041	20.256	0.023	0.023	0.000	0.000	0.000	0.000
350	A	376	TRP	0	-0.058	-0.043	15.036	-0.022	-0.022	0.000	0.000	0.000	0.000
351	A	377	TYR	0	-0.072	-0.063	14.971	0.032	0.032	0.000	0.000	0.000	0.000
352	A	378	GLY	0	-0.036	-0.018	21.509	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	379	GLU	-1	-0.866	-0.893	25.235	0.134	0.134	0.000	0.000	0.000	0.000
354	A	380	PRO	0	-0.050	-0.026	27.331	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	381	SER	0	-0.056	-0.056	29.902	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	382	PRO	0	-0.016	-0.027	31.853	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	383	ALA	0	0.072	0.032	31.448	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	384	ALA	0	-0.035	-0.007	32.749	0.000	0.000	0.000	0.000	0.000	0.000
359	A	385	HIS	0	-0.026	-0.012	31.734	0.012	0.012	0.000	0.000	0.000	0.000
360	A	386	TRP	0	-0.004	-0.001	36.714	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	387	ALA	0	0.017	0.003	39.100	0.003	0.003	0.000	0.000	0.000	0.000
362	A	388	PHE	0	0.016	-0.003	41.741	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	389	GLY	0	-0.001	0.003	44.933	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	390	GLY	0	0.025	0.013	45.454	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	391	LYS	1	0.888	0.942	44.517	-0.060	-0.060	0.000	0.000	0.000	0.000
366	A	392	LEU	0	-0.006	-0.001	39.031	0.004	0.004	0.000	0.000	0.000	0.000
367	A	393	VAL	0	0.008	0.003	38.280	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	394	GLN	0	0.021	0.014	37.443	0.001	0.001	0.000	0.000	0.000	0.000
369	A	395	ILE	0	0.030	0.030	33.537	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	396	THR	0	-0.031	-0.034	37.630	0.000	0.000	0.000	0.000	0.000	0.000
371	A	397	PRO	0	0.021	-0.015	38.153	0.001	0.001	0.000	0.000	0.000	0.000
372	A	398	ASP	-1	-0.798	-0.875	38.641	0.036	0.036	0.000	0.000	0.000	0.000
373	A	399	GLY	0	-0.009	0.004	35.671	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	400	LYS	1	0.812	0.893	35.574	-0.032	-0.032	0.000	0.000	0.000	0.000
375	A	401	GLY	0	-0.001	0.010	38.229	0.001	0.001	0.000	0.000	0.000	0.000
376	A	402	VAL	0	0.032	0.024	38.111	0.003	0.003	0.000	0.000	0.000	0.000
377	A	403	SER	0	-0.058	-0.030	40.391	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	404	ILE	0	0.010	-0.005	41.745	0.005	0.005	0.000	0.000	0.000	0.000
379	A	405	THR	0	-0.034	-0.007	43.909	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	406	ASN	0	-0.004	-0.025	45.853	0.004	0.004	0.000	0.000	0.000	0.000
381	A	407	PRO	0	0.007	0.034	44.114	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	408	LYS	1	0.978	0.975	47.364	-0.048	-0.048	0.000	0.000	0.000	0.000
383	A	409	ILE	0	0.018	0.013	46.017	0.000	0.000	0.000	0.000	0.000	0.000
384	A	410	SER	0	-0.026	-0.002	48.275	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)