FMO DATABASE

FMODB ID: J2339

Calculation Name: 2PPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PPG

Chain ID: A

ChEMBL ID:

UniProt ID: Q92ZS5

Base Structure: X-ray

Registration Date: 2023-09-26

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	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6574446.427669
FMO2-HF: Nuclear repulsion	6426483.801364
FMO2-HF: Total energy	-147962.626304
FMO2-MP2: Total energy	-148395.501393

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:3:ASP)

Summations of interaction energy for fragment #1(A:3: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.
-47.006	-48.789	37.604	-17.458	-18.36	0.192

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.770 / q_NPA : -0.878

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	5	VAL	0	0.003	0.005	3.605	10.163	12.408	0.027	-1.075	-1.197	0.002
4	A	6	LYS	1	0.811	0.918	5.542	-48.382	-48.382	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.815	0.889	7.063	-32.734	-32.734	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.050	0.022	10.161	1.450	1.450	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.862	-0.908	12.976	20.181	20.181	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.033	-0.003	16.168	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.035	-0.028	17.097	-0.630	-0.630	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.027	-0.020	21.972	-0.410	-0.410	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.029	0.024	24.649	0.110	0.110	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.013	-0.025	26.833	-0.257	-0.257	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.018	0.015	29.089	0.001	0.001	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.023	-0.008	33.017	-0.115	-0.115	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.780	0.871	35.538	-8.749	-8.749	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.831	-0.899	38.658	7.915	7.915	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.036	-0.035	41.343	-0.326	-0.326	0.000	0.000	0.000	0.000
18	A	20	PRO	0	-0.026	-0.015	40.860	0.225	0.225	0.000	0.000	0.000	0.000
19	A	21	TYR	0	0.062	0.013	37.302	-0.161	-0.161	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.069	-0.027	39.885	-0.163	-0.163	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.021	0.009	42.055	-0.172	-0.172	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.907	0.922	45.063	-6.489	-6.489	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.043	-0.001	46.659	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.853	0.895	48.632	-6.572	-6.572	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.017	-0.025	51.865	0.069	0.069	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.002	0.005	52.594	-0.116	-0.116	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.816	-0.876	47.835	6.890	6.890	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.849	-0.925	47.634	6.476	6.476	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.050	-0.021	44.258	0.098	0.098	0.000	0.000	0.000	0.000
30	A	32	ASN	0	0.056	0.015	42.538	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.038	0.003	44.405	0.088	0.088	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.874	0.936	38.695	-8.043	-8.043	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.042	0.037	39.359	0.244	0.244	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.023	0.000	35.710	0.250	0.250	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.043	0.040	41.247	-0.190	-0.190	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.026	-0.027	42.842	0.188	0.188	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.818	0.914	43.789	-7.394	-7.394	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.974	0.966	46.131	-6.147	-6.147	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.027	-0.022	48.087	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	42	ASN	0	0.057	0.017	42.744	-0.107	-0.107	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.874	0.943	45.261	-6.606	-6.606	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.008	0.026	40.015	0.113	0.113	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.029	-0.015	38.504	-0.103	-0.103	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.038	0.015	38.419	0.148	0.148	0.000	0.000	0.000	0.000
45	A	47	PRO	0	-0.032	0.000	35.189	-0.198	-0.198	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.031	-0.037	38.378	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	49	PHE	0	-0.075	-0.024	34.383	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.738	-0.858	32.154	9.501	9.501	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.791	0.860	29.752	-9.985	-9.985	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.050	-0.039	25.457	-0.230	-0.230	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.006	-0.006	22.268	-0.105	-0.105	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.014	-0.009	19.715	0.133	0.133	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.004	-0.003	15.069	-0.276	-0.276	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.788	0.891	11.486	-25.890	-25.890	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.016	0.000	8.752	-0.517	-0.517	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.766	-0.853	7.411	30.433	30.433	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.011	-0.023	1.715	-27.986	-32.248	17.186	-7.522	-5.402	0.083
58	A	60	GLU	-1	-0.821	-0.897	2.105	31.262	30.554	6.247	-2.224	-3.315	0.032
59	A	61	ASN	0	-0.071	-0.052	1.920	-45.241	-46.093	13.897	-5.917	-7.128	0.072
60	A	62	GLY	0	-0.019	-0.002	4.279	-10.626	-10.461	0.002	-0.054	-0.112	0.000
61	A	63	ALA	0	-0.004	0.015	4.264	-9.592	-9.412	0.000	-0.051	-0.128	0.000
62	A	64	VAL	0	0.010	-0.009	5.814	0.380	0.380	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.025	0.009	8.977	-1.072	-1.072	0.000	0.000	0.000	0.000
64	A	66	TRP	0	-0.055	-0.052	11.198	-0.687	-0.687	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.053	0.023	14.752	-0.108	-0.108	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.808	-0.872	17.505	13.224	13.224	0.000	0.000	0.000	0.000
67	A	69	THR	0	0.025	0.005	21.223	-0.264	-0.264	0.000	0.000	0.000	0.000
68	A	70	TYR	0	0.052	0.015	24.342	-0.399	-0.399	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.023	0.011	27.482	0.220	0.220	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.015	0.024	28.948	-0.263	-0.263	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.025	-0.001	32.487	-0.293	-0.293	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.017	-0.004	31.980	0.234	0.234	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.052	0.035	27.817	0.176	0.176	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.967	0.967	26.986	-10.035	-10.035	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.041	0.037	27.098	0.270	0.270	0.000	0.000	0.000	0.000
76	A	78	THR	0	0.021	0.006	23.838	0.059	0.059	0.000	0.000	0.000	0.000
77	A	79	MET	0	0.001	0.011	22.587	0.539	0.539	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.856	-0.899	22.531	12.810	12.810	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.002	0.005	22.862	0.308	0.308	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.014	-0.015	17.844	0.385	0.385	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.783	-0.871	18.719	17.223	17.223	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.976	-0.974	19.661	13.325	13.325	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.019	0.002	21.170	-0.136	-0.136	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.023	-0.022	18.090	0.591	0.591	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.010	0.016	15.040	1.192	1.192	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.830	-0.925	13.941	20.841	20.841	0.000	0.000	0.000	0.000
87	A	89	PHE	0	-0.063	-0.028	14.842	0.305	0.305	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.047	-0.037	11.231	0.003	0.003	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.022	-0.022	9.576	3.088	3.088	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.015	-0.001	7.610	-1.874	-1.874	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.753	0.867	7.905	-22.280	-22.280	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.796	-0.898	4.882	44.027	44.082	-0.001	-0.016	-0.037	0.000
93	A	95	PRO	0	0.021	0.000	4.446	-3.991	-3.813	-0.001	-0.022	-0.154	0.000
94	A	96	PHE	0	-0.025	-0.022	5.524	-3.690	-3.690	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.861	-0.913	8.893	23.211	23.211	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.018	-0.006	10.829	-1.900	-1.900	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.005	-0.013	12.833	-1.086	-1.086	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.009	0.006	14.070	-1.032	-1.032	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.037	0.018	10.630	-0.765	-0.765	0.000	0.000	0.000	0.000
100	A	102	HIS	0	-0.043	-0.025	15.202	-1.615	-1.615	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.775	-0.862	18.256	13.407	13.407	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.809	-0.888	15.706	17.308	17.308	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.012	-0.003	16.266	-0.793	-0.793	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.037	0.001	20.087	-0.956	-0.956	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.797	-0.921	22.778	11.630	11.630	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.030	0.021	20.530	-0.616	-0.616	0.000	0.000	0.000	0.000
107	A	109	MET	0	-0.014	-0.013	23.931	-0.686	-0.686	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.845	0.920	26.071	-11.918	-11.918	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.021	-0.016	28.908	-0.395	-0.395	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.871	0.936	27.649	-11.298	-11.298	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.022	0.020	32.532	-0.175	-0.175	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.027	-0.011	28.800	-0.068	-0.068	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.005	0.005	28.380	0.390	0.390	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.041	-0.007	29.218	0.035	0.035	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.009	-0.001	29.360	0.109	0.109	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.036	0.000	28.188	0.248	0.248	0.000	0.000	0.000	0.000
117	A	119	TYR	0	0.009	0.005	23.004	0.357	0.357	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.022	0.015	24.161	0.563	0.563	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.792	-0.863	24.010	11.869	11.869	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.005	-0.011	22.124	0.546	0.546	0.000	0.000	0.000	0.000
121	A	123	LEU	0	0.001	0.008	19.935	0.761	0.761	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.004	0.002	19.144	1.028	1.028	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.019	-0.017	19.337	0.647	0.647	0.000	0.000	0.000	0.000
124	A	126	ILE	0	0.043	0.024	14.180	0.990	0.990	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.738	-0.840	14.702	18.994	18.994	0.000	0.000	0.000	0.000
126	A	128	ILE	0	-0.037	-0.024	14.948	0.863	0.863	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.026	0.024	12.895	0.585	0.585	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.002	0.000	10.478	2.499	2.499	0.000	0.000	0.000	0.000
129	A	131	TRP	0	0.014	-0.018	10.239	2.147	2.147	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.770	-0.865	12.177	24.060	24.060	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.026	-0.003	6.244	0.845	0.845	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.001	0.015	7.839	2.425	2.425	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.014	-0.008	8.869	-0.356	-0.356	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.709	0.814	8.659	-26.712	-26.712	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.015	-0.015	2.746	-1.072	0.144	0.247	-0.577	-0.887	0.003
136	A	138	ALA	0	-0.027	-0.003	6.938	-1.059	-1.059	0.000	0.000	0.000	0.000
137	A	139	GLY	0	-0.008	0.011	9.912	-1.983	-1.983	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.046	-0.029	12.254	-2.325	-2.325	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.009	0.005	14.274	1.040	1.040	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.038	0.006	14.384	-0.351	-0.351	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.039	-0.006	16.344	-0.243	-0.243	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.855	0.914	17.405	-14.835	-14.835	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.018	0.012	11.694	0.113	0.113	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.034	-0.018	16.002	-0.127	-0.127	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.010	-0.007	19.057	-0.717	-0.717	0.000	0.000	0.000	0.000
146	A	148	GLY	0	-0.024	-0.006	21.255	-0.497	-0.497	0.000	0.000	0.000	0.000
147	A	149	GLN	0	-0.006	-0.006	22.412	0.463	0.463	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.855	0.911	24.174	-11.636	-11.636	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.841	0.920	27.026	-10.795	-10.795	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.815	-0.897	26.647	11.124	11.124	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.899	0.972	28.031	-10.122	-10.122	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.045	-0.033	27.408	0.023	0.023	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.044	0.044	31.811	-0.047	-0.047	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.039	0.004	34.189	0.204	0.204	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.060	-0.061	35.707	-0.281	-0.281	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.007	0.014	37.433	0.205	0.205	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.031	-0.046	37.461	-0.285	-0.285	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.014	0.021	39.343	0.095	0.095	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.009	-0.014	41.788	0.031	0.031	0.000	0.000	0.000	0.000
160	A	162	PRO	0	0.003	-0.011	41.987	-0.164	-0.164	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.762	-0.873	45.138	6.474	6.474	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.832	-0.880	48.732	6.327	6.327	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.001	-0.008	52.022	-0.079	-0.079	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.842	0.913	52.807	-5.613	-5.613	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.012	0.010	53.224	0.057	0.057	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.786	0.869	51.609	-6.212	-6.212	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.715	0.832	48.637	-6.286	-6.286	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.040	0.018	48.832	0.137	0.137	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.787	-0.863	50.461	6.106	6.106	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.041	-0.009	44.034	0.112	0.112	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.021	0.000	45.663	0.170	0.170	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.046	0.022	46.281	0.109	0.109	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.043	-0.019	46.381	0.034	0.034	0.000	0.000	0.000	0.000
174	A	176	TRP	0	-0.010	-0.020	37.945	0.158	0.158	0.000	0.000	0.000	0.000
175	A	177	GLN	0	-0.021	-0.014	43.306	0.079	0.079	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.036	-0.020	45.656	0.027	0.027	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.839	0.946	40.586	-7.769	-7.769	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.037	0.017	41.036	0.223	0.223	0.000	0.000	0.000	0.000
179	A	181	PHE	0	0.004	0.005	36.507	0.079	0.079	0.000	0.000	0.000	0.000
180	A	182	SER	0	0.033	0.008	41.799	-0.144	-0.144	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.022	-0.001	40.356	-0.120	-0.120	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.015	0.003	41.468	0.167	0.167	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.785	0.879	38.165	-8.444	-8.444	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.004	0.002	42.831	0.062	0.062	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.059	0.030	42.722	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.007	-0.026	44.710	-0.152	-0.152	0.000	0.000	0.000	0.000
187	A	189	PRO	0	-0.044	-0.019	45.015	-0.151	-0.151	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.007	-0.001	45.462	-0.067	-0.067	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.002	0.018	48.644	-0.093	-0.093	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.808	-0.888	51.471	6.137	6.137	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.871	-0.918	54.524	5.583	5.583	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.012	0.013	55.021	-0.098	-0.098	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.003	-0.028	50.499	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.021	0.017	52.922	0.043	0.043	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.874	0.919	55.725	-5.402	-5.402	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.768	-0.874	50.319	6.286	6.286	0.000	0.000	0.000	0.000
197	A	199	MET	0	0.002	-0.007	50.425	0.088	0.088	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.801	-0.857	52.931	5.459	5.459	0.000	0.000	0.000	0.000
199	A	201	ILE	0	-0.008	-0.004	53.381	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.011	-0.001	48.496	0.033	0.033	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.760	0.850	49.768	-6.276	-6.276	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.935	-0.960	53.627	5.436	5.436	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.743	0.831	52.720	-6.089	-6.089	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.020	0.003	47.966	0.052	0.052	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.067	0.053	51.522	0.054	0.054	0.000	0.000	0.000	0.000
206	A	208	PRO	0	-0.012	-0.031	52.340	0.119	0.119	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.014	-0.001	49.913	0.051	0.051	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.021	0.024	46.301	0.165	0.165	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.857	0.920	39.089	-7.969	-7.969	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.040	0.013	45.093	0.142	0.142	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.003	0.018	43.132	-0.114	-0.114	0.000	0.000	0.000	0.000
212	A	214	CYS	0	-0.032	-0.009	45.259	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.775	-0.875	41.516	7.908	7.908	0.000	0.000	0.000	0.000
214	A	216	MET	0	-0.008	-0.015	43.969	-0.189	-0.189	0.000	0.000	0.000	0.000
215	A	217	HIS	0	-0.008	-0.008	40.905	-0.188	-0.188	0.000	0.000	0.000	0.000
216	A	218	TRP	0	-0.027	-0.013	37.893	-0.110	-0.110	0.000	0.000	0.000	0.000
217	A	219	ALA	0	-0.108	-0.045	44.592	-0.100	-0.100	0.000	0.000	0.000	0.000
218	A	220	HIS	1	0.803	0.899	47.852	-6.722	-6.722	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.005	-0.017	49.185	0.093	0.093	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.067	0.009	50.971	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.006	-0.008	51.842	0.004	0.004	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.791	-0.856	53.096	6.103	6.103	0.000	0.000	0.000	0.000
223	A	225	ALA	0	0.030	0.024	49.648	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	226	VAL	0	0.012	0.004	51.598	0.017	0.017	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.014	0.002	53.685	-0.046	-0.046	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.012	-0.017	51.984	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.027	0.012	48.532	0.018	0.018	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.864	0.933	52.399	-5.866	-5.866	0.000	0.000	0.000	0.000
229	A	231	ALA	0	-0.043	-0.008	55.891	-0.087	-0.087	0.000	0.000	0.000	0.000
230	A	232	MET	0	-0.037	-0.031	49.910	0.020	0.020	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.744	-0.850	52.451	6.114	6.114	0.000	0.000	0.000	0.000
232	A	234	PRO	0	-0.017	-0.003	54.204	0.019	0.019	0.000	0.000	0.000	0.000
233	A	235	HIS	0	0.019	0.022	54.243	-0.046	-0.046	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.005	0.014	52.532	0.080	0.080	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.035	-0.021	47.746	0.120	0.120	0.000	0.000	0.000	0.000
236	A	238	TRP	0	-0.026	-0.014	39.468	0.028	0.028	0.000	0.000	0.000	0.000
237	A	239	PHE	0	-0.007	-0.027	39.691	0.042	0.042	0.000	0.000	0.000	0.000
238	A	240	ALA	0	0.009	0.004	44.641	-0.071	-0.071	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.750	-0.851	38.681	8.483	8.483	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.013	0.006	40.696	-0.169	-0.169	0.000	0.000	0.000	0.000
241	A	243	PRO	0	0.004	-0.001	42.371	-0.135	-0.135	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.003	-0.003	44.993	-0.189	-0.189	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.942	0.973	42.664	-7.200	-7.200	0.000	0.000	0.000	0.000
244	A	246	THR	0	0.004	-0.013	37.837	-0.081	-0.081	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.870	-0.949	40.912	7.881	7.881	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.877	-0.927	42.889	6.576	6.576	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.009	-0.014	40.482	-0.025	-0.025	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.810	-0.875	44.345	6.560	6.560	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.011	0.009	47.957	-0.112	-0.112	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.006	-0.012	41.652	-0.072	-0.072	0.000	0.000	0.000	0.000
251	A	253	ALA	0	0.009	-0.001	46.033	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.917	0.972	47.153	-5.968	-5.968	0.000	0.000	0.000	0.000
253	A	255	VAL	0	-0.009	-0.007	48.166	-0.134	-0.134	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.025	0.012	46.089	-0.087	-0.087	0.000	0.000	0.000	0.000
255	A	257	ALA	0	-0.046	-0.015	48.152	-0.056	-0.056	0.000	0.000	0.000	0.000
256	A	258	SER	0	-0.064	-0.037	51.137	-0.185	-0.185	0.000	0.000	0.000	0.000
257	A	259	VAL	0	-0.105	-0.065	49.511	-0.137	-0.137	0.000	0.000	0.000	0.000
258	A	260	SER	0	-0.002	-0.002	50.853	0.014	0.014	0.000	0.000	0.000	0.000
259	A	261	THR	0	-0.060	-0.040	46.957	0.103	0.103	0.000	0.000	0.000	0.000
260	A	262	ALA	0	0.018	0.016	43.107	0.035	0.035	0.000	0.000	0.000	0.000
261	A	263	ILE	0	0.028	0.012	42.762	0.035	0.035	0.000	0.000	0.000	0.000
262	A	264	ALA	0	0.017	0.011	39.018	0.147	0.147	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.034	-0.003	37.609	-0.138	-0.138	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.068	0.022	34.285	0.149	0.149	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.869	-0.917	32.261	9.746	9.746	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.786	-0.883	32.047	9.062	9.062	0.000	0.000	0.000	0.000
267	A	269	TRP	0	-0.050	-0.018	31.865	0.076	0.076	0.000	0.000	0.000	0.000
268	A	270	ARG	1	0.770	0.870	27.610	-10.718	-10.718	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.030	-0.018	26.825	0.438	0.438	0.000	0.000	0.000	0.000
270	A	272	VAL	0	0.055	0.015	27.441	-0.325	-0.325	0.000	0.000	0.000	0.000
271	A	273	HIS	0	0.036	0.009	27.499	-0.623	-0.623	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.786	-0.881	31.531	9.621	9.621	0.000	0.000	0.000	0.000
273	A	275	MET	0	0.007	0.040	32.676	-0.250	-0.250	0.000	0.000	0.000	0.000
274	A	276	VAL	0	0.018	0.023	33.296	-0.307	-0.307	0.000	0.000	0.000	0.000
275	A	277	PRO	0	0.016	-0.002	35.910	-0.268	-0.268	0.000	0.000	0.000	0.000
276	A	278	ARG	1	0.833	0.906	36.213	-8.771	-8.771	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.011	0.005	36.126	-0.204	-0.204	0.000	0.000	0.000	0.000
278	A	280	ALA	0	-0.008	0.010	39.256	-0.196	-0.196	0.000	0.000	0.000	0.000
279	A	281	ARG	1	0.771	0.851	41.436	-6.994	-6.994	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.855	0.918	39.783	-7.768	-7.768	0.000	0.000	0.000	0.000
281	A	283	ALA	0	0.006	0.010	42.180	-0.096	-0.096	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.030	-0.016	37.151	0.028	0.028	0.000	0.000	0.000	0.000
283	A	285	ALA	0	0.009	0.010	41.163	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	286	ILE	0	-0.040	-0.017	36.887	0.109	0.109	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.004	-0.004	32.643	-0.053	-0.053	0.000	0.000	0.000	0.000
286	A	288	GLN	0	-0.021	-0.040	33.528	-0.030	-0.030	0.000	0.000	0.000	0.000
287	A	289	PRO	0	-0.024	-0.002	28.364	0.004	0.004	0.000	0.000	0.000	0.000
288	A	290	GLU	-1	-0.773	-0.898	27.986	11.252	11.252	0.000	0.000	0.000	0.000
289	A	291	MET	0	0.015	0.031	22.106	0.334	0.334	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.052	0.017	23.969	0.543	0.543	0.000	0.000	0.000	0.000
291	A	293	HIS	1	0.745	0.859	25.461	-10.867	-10.867	0.000	0.000	0.000	0.000
292	A	294	LYN	0	-0.044	0.003	24.762	-0.047	-0.047	0.000	0.000	0.000	0.000
293	A	295	GLY	0	0.041	0.022	20.563	0.362	0.362	0.000	0.000	0.000	0.000
294	A	296	ILE	0	0.016	0.008	17.002	-0.805	-0.805	0.000	0.000	0.000	0.000
295	A	297	THR	0	-0.030	-0.029	17.437	-0.564	-0.564	0.000	0.000	0.000	0.000
296	A	298	GLN	0	-0.001	-0.002	19.751	-1.036	-1.036	0.000	0.000	0.000	0.000
297	A	299	PHE	0	0.022	0.006	23.192	-0.631	-0.631	0.000	0.000	0.000	0.000
298	A	300	MET	0	-0.002	0.009	20.770	-0.676	-0.676	0.000	0.000	0.000	0.000
299	A	301	ARG	1	0.751	0.842	20.756	-14.337	-14.337	0.000	0.000	0.000	0.000
300	A	302	ILE	0	0.011	0.005	25.509	-0.549	-0.549	0.000	0.000	0.000	0.000
301	A	303	GLY	0	0.021	0.007	27.337	-0.432	-0.432	0.000	0.000	0.000	0.000
302	A	304	ALA	0	-0.008	-0.009	26.405	-0.368	-0.368	0.000	0.000	0.000	0.000
303	A	305	TYR	0	0.028	0.000	28.454	-0.397	-0.397	0.000	0.000	0.000	0.000
304	A	306	ALA	0	0.026	-0.002	31.117	-0.374	-0.374	0.000	0.000	0.000	0.000
305	A	307	HIS	0	-0.103	-0.055	30.533	-0.205	-0.205	0.000	0.000	0.000	0.000
306	A	308	VAL	0	0.014	0.009	31.583	-0.249	-0.249	0.000	0.000	0.000	0.000
307	A	309	HIS	0	-0.079	-0.042	34.199	-0.468	-0.468	0.000	0.000	0.000	0.000
308	A	310	HIS	0	-0.033	-0.009	36.666	-0.271	-0.271	0.000	0.000	0.000	0.000
309	A	311	ILE	0	-0.007	0.012	35.946	-0.204	-0.204	0.000	0.000	0.000	0.000
310	A	312	LYS	1	0.840	0.918	35.522	-8.261	-8.261	0.000	0.000	0.000	0.000
311	A	313	VAL	0	0.014	-0.006	30.218	0.062	0.062	0.000	0.000	0.000	0.000
312	A	314	ILE	0	-0.003	-0.006	33.667	-0.055	-0.055	0.000	0.000	0.000	0.000
313	A	315	PRO	0	-0.018	0.001	29.175	-0.147	-0.147	0.000	0.000	0.000	0.000
314	A	316	HIS	1	0.854	0.918	31.299	-9.900	-9.900	0.000	0.000	0.000	0.000
315	A	317	ALA	0	-0.008	-0.005	30.297	0.404	0.404	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.051	-0.033	29.535	-0.484	-0.484	0.000	0.000	0.000	0.000
317	A	319	ILE	0	-0.002	-0.001	30.750	0.166	0.166	0.000	0.000	0.000	0.000
318	A	320	GLY	0	0.006	-0.003	27.239	0.239	0.239	0.000	0.000	0.000	0.000
319	A	321	ALA	0	-0.038	-0.017	24.068	-0.362	-0.362	0.000	0.000	0.000	0.000
320	A	322	GLY	0	0.031	0.008	24.601	-0.237	-0.237	0.000	0.000	0.000	0.000
321	A	323	ILE	0	0.001	0.012	18.131	0.130	0.130	0.000	0.000	0.000	0.000
322	A	324	PHE	0	0.034	0.007	20.675	0.368	0.368	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.010	0.007	22.363	-0.186	-0.186	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.083	0.029	20.798	-0.247	-0.247	0.000	0.000	0.000	0.000
325	A	327	ALA	0	0.018	0.007	19.333	0.081	0.081	0.000	0.000	0.000	0.000
326	A	328	SER	0	-0.028	-0.034	20.814	-0.091	-0.091	0.000	0.000	0.000	0.000
327	A	329	LEU	0	-0.013	0.014	24.213	-0.318	-0.318	0.000	0.000	0.000	0.000
328	A	330	GLN	0	0.037	0.020	18.913	-0.270	-0.270	0.000	0.000	0.000	0.000
329	A	331	ALA	0	0.038	0.007	21.731	-0.125	-0.125	0.000	0.000	0.000	0.000
330	A	332	SER	0	-0.026	-0.045	22.645	-0.585	-0.585	0.000	0.000	0.000	0.000
331	A	333	ALA	0	-0.019	-0.002	23.595	-0.465	-0.465	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.044	0.047	21.909	-0.230	-0.230	0.000	0.000	0.000	0.000
333	A	335	LEU	0	-0.035	0.003	24.044	-0.361	-0.361	0.000	0.000	0.000	0.000
334	A	336	ALA	0	0.014	0.006	27.163	-0.205	-0.205	0.000	0.000	0.000	0.000
335	A	337	ASN	0	0.004	-0.011	30.566	-0.104	-0.104	0.000	0.000	0.000	0.000
336	A	338	VAL	0	-0.009	-0.002	28.933	-0.270	-0.270	0.000	0.000	0.000	0.000
337	A	339	ASP	-1	-0.836	-0.891	32.215	8.184	8.184	0.000	0.000	0.000	0.000
338	A	340	CYS	0	-0.083	-0.022	34.285	-0.153	-0.153	0.000	0.000	0.000	0.000
339	A	341	HIS	0	0.049	0.031	28.684	0.552	0.552	0.000	0.000	0.000	0.000
340	A	342	GLU	-1	-0.710	-0.806	32.983	8.816	8.816	0.000	0.000	0.000	0.000
341	A	343	PHE	0	0.038	0.030	32.647	0.403	0.403	0.000	0.000	0.000	0.000
342	A	344	GLN	0	0.056	0.046	33.354	-0.516	-0.516	0.000	0.000	0.000	0.000
343	A	345	HIS	0	0.021	0.011	34.501	0.219	0.219	0.000	0.000	0.000	0.000
344	A	346	SER	0	-0.026	-0.018	35.935	0.183	0.183	0.000	0.000	0.000	0.000
345	A	347	ILE	0	-0.028	-0.017	31.470	-0.038	-0.038	0.000	0.000	0.000	0.000
346	A	348	PHE	0	-0.007	-0.004	28.261	0.248	0.248	0.000	0.000	0.000	0.000
347	A	349	GLU	-1	-0.772	-0.901	31.568	9.558	9.558	0.000	0.000	0.000	0.000
348	A	350	PRO	0	-0.096	-0.039	33.654	0.048	0.048	0.000	0.000	0.000	0.000
349	A	351	ASN	0	0.037	0.000	28.783	-0.082	-0.082	0.000	0.000	0.000	0.000
350	A	352	ARG	1	0.827	0.901	28.278	-9.643	-9.643	0.000	0.000	0.000	0.000
351	A	353	ARG	1	0.908	0.957	27.651	-9.237	-9.237	0.000	0.000	0.000	0.000
352	A	354	LEU	0	-0.040	-0.008	25.694	0.255	0.255	0.000	0.000	0.000	0.000
353	A	355	LEU	0	-0.013	0.005	22.058	0.732	0.732	0.000	0.000	0.000	0.000
354	A	356	VAL	0	0.001	0.003	19.419	-0.510	-0.510	0.000	0.000	0.000	0.000
355	A	357	GLY	0	0.047	0.009	20.807	0.754	0.754	0.000	0.000	0.000	0.000
356	A	358	ASP	-1	-0.819	-0.878	21.867	13.380	13.380	0.000	0.000	0.000	0.000
357	A	359	MET	0	-0.039	0.007	23.798	-0.294	-0.294	0.000	0.000	0.000	0.000
358	A	360	ASP	-1	-0.811	-0.884	25.494	10.002	10.002	0.000	0.000	0.000	0.000
359	A	361	CYS	0	-0.097	-0.049	29.318	0.030	0.030	0.000	0.000	0.000	0.000
360	A	362	LEU	0	0.010	0.006	32.511	-0.223	-0.223	0.000	0.000	0.000	0.000
361	A	363	ASN	0	-0.009	-0.008	35.783	-0.078	-0.078	0.000	0.000	0.000	0.000
362	A	364	GLY	0	0.035	0.033	38.148	-0.111	-0.111	0.000	0.000	0.000	0.000
363	A	365	GLU	-1	-0.938	-0.985	33.555	9.208	9.208	0.000	0.000	0.000	0.000
364	A	366	TYR	0	-0.021	-0.048	29.321	0.092	0.092	0.000	0.000	0.000	0.000
365	A	367	VAL	0	-0.049	-0.024	27.092	-0.125	-0.125	0.000	0.000	0.000	0.000
366	A	368	VAL	0	-0.018	-0.028	23.298	0.302	0.302	0.000	0.000	0.000	0.000
367	A	369	PRO	0	-0.039	0.002	21.041	-0.117	-0.117	0.000	0.000	0.000	0.000
368	A	370	THR	0	-0.032	-0.066	21.374	0.576	0.576	0.000	0.000	0.000	0.000
369	A	371	GLY	0	-0.057	-0.009	17.271	0.341	0.341	0.000	0.000	0.000	0.000
370	A	372	PRO	0	-0.007	-0.015	12.672	-0.427	-0.427	0.000	0.000	0.000	0.000
371	A	373	GLY	0	0.021	0.021	13.178	-0.113	-0.113	0.000	0.000	0.000	0.000
372	A	374	LEU	0	-0.020	-0.046	13.721	-1.519	-1.519	0.000	0.000	0.000	0.000
373	A	375	GLY	0	0.001	0.014	16.249	-1.231	-1.231	0.000	0.000	0.000	0.000
374	A	376	VAL	0	-0.028	-0.016	17.776	-0.878	-0.878	0.000	0.000	0.000	0.000
375	A	377	GLU	-1	-0.833	-0.883	13.623	23.994	23.994	0.000	0.000	0.000	0.000
376	A	378	PRO	0	0.011	-0.001	17.633	-1.095	-1.095	0.000	0.000	0.000	0.000
377	A	379	SER	0	0.020	0.018	19.830	0.739	0.739	0.000	0.000	0.000	0.000
378	A	380	LYS	1	0.927	0.954	19.026	-15.792	-15.792	0.000	0.000	0.000	0.000
379	A	381	GLU	-1	-0.860	-0.931	22.622	12.448	12.448	0.000	0.000	0.000	0.000
380	A	382	ALA	0	0.011	0.008	23.369	-0.239	-0.239	0.000	0.000	0.000	0.000
381	A	383	GLN	0	-0.056	-0.054	17.699	0.267	0.267	0.000	0.000	0.000	0.000
382	A	384	GLY	0	0.010	0.026	22.054	0.171	0.171	0.000	0.000	0.000	0.000
383	A	385	LEU	0	-0.029	-0.027	25.221	-0.416	-0.416	0.000	0.000	0.000	0.000
384	A	386	LEU	0	-0.003	0.018	20.358	-0.358	-0.358	0.000	0.000	0.000	0.000
385	A	387	LYS	1	0.757	0.877	24.479	-12.250	-12.250	0.000	0.000	0.000	0.000
386	A	388	LYS	1	0.897	0.942	17.441	-18.003	-18.003	0.000	0.000	0.000	0.000
387	A	389	HIS	1	0.741	0.840	22.149	-14.424	-14.424	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)