FMO DATABASE

FMODB ID: YVQ42

Calculation Name: 4DIM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DIM

Chain ID: A

ChEMBL ID:

UniProt ID: C7RDM8

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	398
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6723590.62405
FMO2-HF: Nuclear repulsion	6564743.880429
FMO2-HF: Total energy	-158846.743621
FMO2-MP2: Total energy	-159301.688239

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.
151.061	164.507	4.363	-7.873	-9.931	0.015

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 : -0.951 / q_NPA : -0.979

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	LYS	1	0.888	0.941	2.628	-70.660	-65.223	1.455	-3.023	-3.868	0.033
4	A	6	ARG	1	0.731	0.834	4.754	-27.074	-26.983	-0.001	-0.014	-0.075	0.000
5	A	7	LEU	0	-0.019	0.006	7.269	-0.957	-0.957	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.007	0.007	8.975	-1.469	-1.469	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.019	-0.015	11.144	0.031	0.031	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.011	-0.007	14.230	-1.137	-1.137	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.022	0.013	17.869	-0.407	-0.407	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.038	0.019	18.268	0.922	0.922	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.043	0.016	20.021	-0.520	-0.520	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.930	0.951	21.443	-10.230	-10.230	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.010	0.009	22.129	0.311	0.311	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.005	-0.017	18.210	-0.132	-0.132	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.062	0.020	16.990	1.072	1.072	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.016	0.014	15.756	0.770	0.770	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.036	0.008	11.569	1.083	1.083	0.000	0.000	0.000	0.000
18	A	20	TYR	0	0.000	-0.025	11.408	2.214	2.214	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.871	0.929	11.092	-18.495	-18.495	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.011	0.006	10.655	1.157	1.157	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.052	0.014	7.190	2.838	2.838	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.866	0.936	6.063	-20.837	-20.837	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.864	-0.919	6.904	24.681	24.681	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.071	-0.034	4.312	-1.297	-1.005	-0.001	-0.031	-0.260	0.000
25	A	27	GLY	0	-0.012	0.007	2.654	5.620	7.444	1.109	-1.118	-1.815	-0.008
26	A	28	ILE	0	-0.044	-0.026	2.673	-3.081	1.076	1.594	-2.933	-2.818	-0.016
27	A	29	HIS	0	-0.044	-0.025	4.067	-5.338	-5.232	0.001	-0.019	-0.087	0.000
28	A	30	THR	0	-0.014	-0.034	7.135	-1.169	-1.169	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.014	-0.004	9.999	-1.735	-1.735	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.014	0.000	13.358	0.068	0.068	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.053	0.024	16.308	-0.753	-0.753	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.039	-0.025	18.561	-0.443	-0.443	0.000	0.000	0.000	0.000
33	A	35	MET	0	0.062	0.043	21.860	-0.168	-0.168	0.000	0.000	0.000	0.000
34	A	36	PRO	0	-0.031	-0.035	24.710	0.261	0.261	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.042	-0.012	25.830	0.271	0.271	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.024	0.017	22.638	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	39	HIS	0	0.007	0.002	21.107	-0.651	-0.651	0.000	0.000	0.000	0.000
38	A	40	LYS	1	1.030	1.003	21.295	-10.729	-10.729	0.000	0.000	0.000	0.000
39	A	41	PRO	0	0.030	0.005	20.027	0.547	0.547	0.000	0.000	0.000	0.000
40	A	42	CYS	0	-0.031	0.017	17.057	0.700	0.700	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.022	0.007	16.161	0.986	0.986	0.000	0.000	0.000	0.000
42	A	44	ASN	0	-0.058	-0.021	17.264	0.100	0.100	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.051	-0.017	13.081	0.446	0.446	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.023	-0.002	12.294	1.669	1.669	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.828	-0.889	9.634	25.928	25.928	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.795	-0.855	12.589	20.249	20.249	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.022	-0.012	14.953	0.122	0.122	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.003	0.010	18.041	-0.670	-0.670	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.017	-0.010	19.657	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.034	-0.020	18.736	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.810	-0.878	23.903	11.371	11.371	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.001	-0.019	20.797	0.047	0.047	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.059	-0.029	23.564	0.106	0.106	0.000	0.000	0.000	0.000
54	A	56	ASN	0	-0.026	0.005	26.364	-0.331	-0.331	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.046	0.013	24.722	0.356	0.356	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.839	-0.916	25.027	11.135	11.135	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.886	-0.949	25.962	11.921	11.921	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.003	-0.008	20.514	0.378	0.378	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.792	-0.888	21.672	13.022	13.022	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.078	-0.047	22.463	0.295	0.295	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.825	0.912	21.678	-12.476	-12.476	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.004	-0.002	17.327	0.535	0.535	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.840	0.916	17.734	-14.502	-14.502	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.952	-0.966	19.090	14.733	14.733	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.038	-0.014	15.361	0.346	0.346	0.000	0.000	0.000	0.000
66	A	68	ASN	0	-0.055	-0.036	11.989	0.207	0.207	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.020	-0.008	11.085	2.060	2.060	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.797	-0.884	7.180	40.272	40.272	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.021	-0.006	9.135	-0.300	-0.300	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.026	-0.017	10.223	-0.579	-0.579	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.022	0.010	12.016	0.114	0.114	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.019	0.000	13.854	-0.864	-0.864	0.000	0.000	0.000	0.000
73	A	75	CYS	0	-0.001	-0.015	16.536	0.666	0.666	0.000	0.000	0.000	0.000
74	A	76	CYS	0	-0.043	-0.005	18.533	-0.233	-0.233	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.017	0.003	21.966	-0.727	-0.727	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.735	-0.820	22.841	12.586	12.586	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.034	-0.020	24.551	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.054	0.027	22.031	-0.281	-0.281	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.018	0.002	20.768	0.732	0.732	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.031	0.010	22.233	0.300	0.300	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.004	-0.034	22.217	0.094	0.094	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.010	0.006	15.554	0.339	0.339	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.047	0.036	18.793	0.642	0.642	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.772	0.866	21.030	-11.576	-11.576	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.010	-0.011	16.040	0.160	0.160	0.000	0.000	0.000	0.000
86	A	88	CYS	0	-0.073	-0.027	16.448	0.823	0.823	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.782	-0.896	17.715	14.142	14.142	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.708	0.851	20.700	-12.863	-12.863	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.833	-0.909	16.173	16.378	16.378	0.000	0.000	0.000	0.000
90	A	92	ASN	0	-0.108	-0.039	16.336	0.229	0.229	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.010	0.013	12.150	1.255	1.255	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.033	-0.022	11.987	-1.654	-1.654	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.031	0.007	13.843	0.705	0.705	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.089	-0.032	16.311	-0.655	-0.655	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.030	0.007	20.051	0.171	0.171	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.803	-0.903	22.615	11.657	11.657	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.949	-0.975	25.139	10.811	10.811	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.029	0.020	24.862	-0.405	-0.405	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.007	0.003	24.085	-0.230	-0.230	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.019	-0.015	26.105	-0.382	-0.382	0.000	0.000	0.000	0.000
101	A	103	MET	0	-0.056	-0.023	29.642	-0.367	-0.367	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.075	-0.027	27.685	-0.178	-0.178	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.014	0.014	29.707	-0.199	-0.199	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.842	-0.892	30.964	8.374	8.374	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.891	0.906	34.462	-8.914	-8.914	0.000	0.000	0.000	0.000
106	A	108	TYR	0	-0.015	0.001	36.666	-0.243	-0.243	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.893	0.930	34.341	-8.958	-8.958	0.000	0.000	0.000	0.000
108	A	110	MET	0	0.014	0.025	32.579	0.071	0.071	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.797	0.880	34.850	-8.144	-8.144	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.988	-0.980	38.208	7.901	7.901	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.008	0.001	34.359	-0.128	-0.128	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.033	-0.005	32.447	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.971	1.004	37.341	-7.408	-7.408	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.880	0.953	35.842	-8.928	-8.928	0.000	0.000	0.000	0.000
115	A	117	TYR	0	-0.029	-0.021	34.256	-0.092	-0.092	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.049	-0.008	37.638	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.019	-0.011	34.513	0.062	0.062	0.000	0.000	0.000	0.000
118	A	120	ASN	0	-0.036	-0.001	37.606	-0.224	-0.224	0.000	0.000	0.000	0.000
119	A	121	THR	0	0.015	-0.022	37.579	0.187	0.187	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.011	0.015	39.592	-0.191	-0.191	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.895	0.956	41.935	-6.720	-6.720	0.000	0.000	0.000	0.000
122	A	124	HIS	0	0.003	-0.010	41.202	-0.138	-0.138	0.000	0.000	0.000	0.000
123	A	125	PHE	0	0.004	0.005	45.220	0.058	0.058	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.022	-0.006	45.003	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.004	0.017	47.972	-0.064	-0.064	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.885	0.888	49.116	-6.312	-6.312	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.063	-0.047	54.071	-0.146	-0.146	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.735	-0.886	57.180	5.376	5.376	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.066	-0.032	59.533	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.779	-0.886	53.795	5.986	5.986	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.028	0.003	54.026	0.109	0.109	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.890	0.938	55.192	-5.262	-5.262	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.010	0.007	53.823	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.013	-0.014	51.384	0.070	0.070	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.026	-0.024	52.101	0.110	0.110	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.959	-0.953	54.357	5.696	5.696	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.103	-0.048	49.988	0.095	0.095	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.062	-0.041	47.555	0.209	0.209	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.833	0.932	45.242	-7.120	-7.120	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.016	0.015	50.462	0.073	0.073	0.000	0.000	0.000	0.000
141	A	143	PRO	0	-0.007	-0.002	50.346	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.004	0.003	49.630	0.129	0.129	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.015	0.000	46.310	-0.089	-0.089	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.019	-0.006	49.320	0.041	0.041	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.890	0.928	42.110	-7.461	-7.461	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.064	0.036	47.824	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.001	-0.021	43.410	0.109	0.109	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.860	-0.895	43.184	6.804	6.804	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.009	0.019	44.194	0.131	0.131	0.000	0.000	0.000	0.000
150	A	152	GLN	0	0.053	0.004	41.133	0.130	0.130	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.050	0.036	43.813	-0.081	-0.081	0.000	0.000	0.000	0.000
152	A	154	SER	0	0.016	-0.017	44.724	-0.122	-0.122	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.881	0.952	46.963	-6.714	-6.714	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.013	-0.001	47.154	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	157	ILE	0	-0.074	-0.031	45.633	0.114	0.114	0.000	0.000	0.000	0.000
156	A	158	TYR	0	-0.017	-0.027	48.746	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.040	-0.015	49.209	0.016	0.016	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.007	0.005	51.905	-0.122	-0.122	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.915	0.953	54.333	-5.631	-5.631	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.851	0.911	56.067	-5.244	-5.244	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.816	-0.926	58.753	5.517	5.517	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.919	-0.977	59.947	5.130	5.130	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.812	-0.899	57.495	5.515	5.515	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.007	0.015	55.984	0.086	0.086	0.000	0.000	0.000	0.000
165	A	167	ILE	0	0.002	0.002	56.709	0.064	0.064	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.956	-0.959	59.224	5.321	5.321	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.079	0.045	55.543	0.025	0.025	0.000	0.000	0.000	0.000
168	A	170	PHE	0	-0.020	-0.017	54.128	0.070	0.070	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.061	-0.056	55.855	0.009	0.009	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.833	-0.880	56.574	5.575	5.575	0.000	0.000	0.000	0.000
171	A	173	THR	0	-0.075	-0.041	51.009	0.101	0.101	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.036	-0.036	53.513	0.134	0.134	0.000	0.000	0.000	0.000
173	A	175	ASN	0	-0.092	-0.039	55.252	-0.091	-0.091	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.018	0.007	52.161	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.081	-0.056	49.303	0.107	0.107	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.883	0.916	48.147	-6.665	-6.665	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.844	0.948	43.832	-7.085	-7.085	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.780	-0.867	50.734	6.172	6.172	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.065	-0.034	44.284	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	182	CYS	0	0.030	0.015	49.818	0.023	0.023	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.061	-0.019	43.643	0.074	0.074	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.021	0.026	47.884	-0.060	-0.060	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.829	-0.931	41.876	7.767	7.767	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.731	-0.846	45.475	6.856	6.856	0.000	0.000	0.000	0.000
185	A	187	PHE	0	-0.010	-0.015	45.390	0.171	0.171	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.057	-0.027	42.628	-0.104	-0.104	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.802	-0.890	44.119	6.715	6.715	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.006	-0.019	44.150	-0.105	-0.105	0.000	0.000	0.000	0.000
189	A	191	TYR	0	-0.030	-0.010	38.055	0.010	0.010	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.915	-0.948	37.809	8.094	8.094	0.000	0.000	0.000	0.000
191	A	193	PHE	0	-0.071	-0.034	33.696	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.138	0.073	31.084	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.058	-0.038	28.859	-0.093	-0.093	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.003	0.007	23.178	0.823	0.823	0.000	0.000	0.000	0.000
195	A	197	ALA	0	-0.010	-0.013	23.398	-0.345	-0.345	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.018	0.000	14.073	0.392	0.392	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.037	0.006	19.754	-0.488	-0.488	0.000	0.000	0.000	0.000
198	A	200	TYR	0	0.054	0.011	12.524	0.522	0.522	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.924	0.964	15.350	-20.555	-20.555	0.000	0.000	0.000	0.000
200	A	202	ASN	0	-0.057	-0.034	19.500	-0.745	-0.745	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.885	-0.916	21.465	12.934	12.934	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.060	-0.043	21.440	0.578	0.578	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.034	-0.014	17.461	-0.464	-0.464	0.000	0.000	0.000	0.000
204	A	206	PHE	0	-0.027	-0.025	19.641	-0.496	-0.496	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.003	-0.009	24.450	0.143	0.143	0.000	0.000	0.000	0.000
206	A	208	MET	0	-0.065	-0.009	25.278	-0.112	-0.112	0.000	0.000	0.000	0.000
207	A	209	PRO	0	-0.002	-0.007	27.465	0.098	0.098	0.000	0.000	0.000	0.000
208	A	210	HIS	0	0.000	0.010	27.675	0.523	0.523	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.018	0.006	31.141	-0.231	-0.231	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.813	-0.915	31.942	10.213	10.213	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.830	-0.878	34.374	8.444	8.444	0.000	0.000	0.000	0.000
212	A	214	THR	0	0.028	-0.008	35.501	0.185	0.185	0.000	0.000	0.000	0.000
213	A	215	TYR	0	0.017	0.004	37.915	-0.224	-0.224	0.000	0.000	0.000	0.000
214	A	216	MET	0	-0.021	0.003	40.174	0.105	0.105	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.024	-0.006	41.226	-0.081	-0.081	0.000	0.000	0.000	0.000
216	A	218	HIS	0	-0.026	-0.005	42.531	-0.122	-0.122	0.000	0.000	0.000	0.000
217	A	219	THR	0	0.003	-0.008	38.692	-0.145	-0.145	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.014	-0.002	39.451	-0.069	-0.069	0.000	0.000	0.000	0.000
219	A	221	VAL	0	-0.037	-0.018	35.173	0.230	0.230	0.000	0.000	0.000	0.000
220	A	222	PRO	0	0.026	0.008	32.064	-0.086	-0.086	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.033	-0.022	33.413	0.124	0.124	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.023	0.009	32.222	0.038	0.038	0.000	0.000	0.000	0.000
223	A	225	HIS	0	-0.021	0.003	29.100	0.061	0.061	0.000	0.000	0.000	0.000
224	A	226	TYR	0	-0.010	-0.002	30.853	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	227	VAL	0	0.001	0.030	27.787	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	228	PRO	0	0.043	0.003	31.001	0.004	0.004	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.003	-0.012	32.855	-0.192	-0.192	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.930	-0.958	35.046	7.793	7.793	0.000	0.000	0.000	0.000
229	A	231	VAL	0	-0.011	-0.013	37.110	-0.212	-0.212	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.952	0.972	39.298	-7.063	-7.063	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.818	-0.924	37.661	8.439	8.439	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.870	-0.933	37.663	7.831	7.831	0.000	0.000	0.000	0.000
233	A	235	ILE	0	0.009	0.009	37.554	0.063	0.063	0.000	0.000	0.000	0.000
234	A	236	ILE	0	0.017	0.024	32.818	0.243	0.243	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.802	-0.905	33.798	9.947	9.947	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.840	0.923	35.168	-7.417	-7.417	0.000	0.000	0.000	0.000
237	A	239	THR	0	0.008	-0.001	31.624	0.057	0.057	0.000	0.000	0.000	0.000
238	A	240	LYS	1	0.787	0.874	29.907	-9.816	-9.816	0.000	0.000	0.000	0.000
239	A	241	THR	0	-0.055	-0.025	31.205	0.259	0.259	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.764	-0.864	33.368	8.802	8.802	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.034	0.018	27.660	0.158	0.158	0.000	0.000	0.000	0.000
242	A	244	LYS	1	0.912	0.959	26.810	-11.364	-11.364	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.782	0.878	29.529	-8.453	-8.453	0.000	0.000	0.000	0.000
244	A	246	ALA	0	0.007	0.013	30.609	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	247	ILE	0	0.021	0.006	24.593	0.112	0.112	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.946	0.972	27.464	-10.874	-10.874	0.000	0.000	0.000	0.000
247	A	249	ALA	0	-0.080	-0.047	29.186	-0.025	-0.025	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.003	-0.015	28.778	-0.235	-0.235	0.000	0.000	0.000	0.000
249	A	251	GLY	0	-0.011	0.013	27.197	0.147	0.147	0.000	0.000	0.000	0.000
250	A	252	LEU	0	0.003	0.009	23.257	0.497	0.497	0.000	0.000	0.000	0.000
251	A	253	ASN	0	0.038	-0.016	20.205	0.330	0.330	0.000	0.000	0.000	0.000
252	A	254	ASN	0	-0.003	-0.001	15.494	0.443	0.443	0.000	0.000	0.000	0.000
253	A	255	CYS	0	-0.007	-0.007	16.196	0.515	0.515	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.014	0.018	17.379	-0.333	-0.333	0.000	0.000	0.000	0.000
255	A	257	VAL	0	-0.048	-0.037	18.963	-0.266	-0.266	0.000	0.000	0.000	0.000
256	A	258	ASN	0	0.055	0.043	22.736	0.128	0.128	0.000	0.000	0.000	0.000
257	A	259	VAL	0	-0.061	-0.045	25.346	-0.142	-0.142	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.843	-0.899	29.013	10.153	10.153	0.000	0.000	0.000	0.000
259	A	261	MET	0	-0.066	-0.035	32.462	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	262	ILE	0	0.026	0.013	35.019	-0.134	-0.134	0.000	0.000	0.000	0.000
261	A	263	LEU	0	-0.037	-0.023	38.756	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.853	0.907	40.934	-6.803	-6.803	0.000	0.000	0.000	0.000
263	A	265	ASP	-1	-0.907	-0.963	44.540	6.638	6.638	0.000	0.000	0.000	0.000
264	A	266	ASN	0	-0.085	-0.044	43.787	0.065	0.065	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.824	-0.911	41.763	7.742	7.742	0.000	0.000	0.000	0.000
266	A	268	VAL	0	-0.016	0.008	36.603	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	269	TYR	0	-0.019	-0.020	38.338	-0.085	-0.085	0.000	0.000	0.000	0.000
268	A	270	ILE	0	0.012	0.006	32.104	0.106	0.106	0.000	0.000	0.000	0.000
269	A	271	ILE	0	-0.051	-0.020	34.998	-0.211	-0.211	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.764	-0.873	31.517	9.076	9.076	0.000	0.000	0.000	0.000
271	A	273	LEU	0	-0.016	-0.018	26.768	0.121	0.121	0.000	0.000	0.000	0.000
272	A	274	THR	0	-0.002	-0.020	24.667	0.103	0.103	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.056	0.014	22.347	0.180	0.180	0.000	0.000	0.000	0.000
274	A	276	ARG	1	0.774	0.853	19.640	-11.949	-11.949	0.000	0.000	0.000	0.000
275	A	277	VAL	0	0.016	0.011	18.076	-0.524	-0.524	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.079	0.034	20.639	-0.171	-0.171	0.000	0.000	0.000	0.000
277	A	279	ALA	0	-0.021	-0.019	22.640	0.531	0.531	0.000	0.000	0.000	0.000
278	A	280	ASN	0	-0.035	-0.028	24.665	0.023	0.023	0.000	0.000	0.000	0.000
279	A	281	CYS	0	0.024	0.021	23.697	-0.488	-0.488	0.000	0.000	0.000	0.000
280	A	282	LEU	0	0.018	0.029	24.294	0.173	0.173	0.000	0.000	0.000	0.000
281	A	283	PRO	0	-0.024	-0.022	18.573	0.159	0.159	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.724	-0.846	20.303	15.412	15.412	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.024	-0.002	21.859	-0.176	-0.176	0.000	0.000	0.000	0.000
284	A	286	VAL	0	-0.028	-0.020	20.201	-0.233	-0.233	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.879	-0.931	16.374	18.483	18.483	0.000	0.000	0.000	0.000
286	A	288	ILE	0	-0.031	-0.019	20.675	-0.130	-0.130	0.000	0.000	0.000	0.000
287	A	289	ASN	0	-0.014	0.001	24.111	-0.583	-0.583	0.000	0.000	0.000	0.000
288	A	290	TYR	0	-0.021	-0.035	21.686	-0.454	-0.454	0.000	0.000	0.000	0.000
289	A	291	GLY	0	0.038	0.030	21.643	0.119	0.119	0.000	0.000	0.000	0.000
290	A	292	ILE	0	-0.063	-0.030	17.141	0.450	0.450	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.810	-0.887	12.358	22.937	22.937	0.000	0.000	0.000	0.000
292	A	294	TYR	0	-0.017	-0.030	13.754	1.327	1.327	0.000	0.000	0.000	0.000
293	A	295	TYR	0	-0.035	-0.062	13.015	1.106	1.106	0.000	0.000	0.000	0.000
294	A	296	LYS	1	0.821	0.893	9.364	-24.146	-24.146	0.000	0.000	0.000	0.000
295	A	297	MET	0	-0.058	0.019	9.310	2.420	2.420	0.000	0.000	0.000	0.000
296	A	298	ILE	0	-0.013	-0.012	11.260	0.891	0.891	0.000	0.000	0.000	0.000
297	A	299	ALA	0	0.014	0.010	7.696	0.195	0.195	0.000	0.000	0.000	0.000
298	A	300	SER	0	0.000	-0.033	6.126	2.063	2.063	0.000	0.000	0.000	0.000
299	A	301	MET	0	-0.048	0.008	7.170	0.450	0.450	0.000	0.000	0.000	0.000
300	A	302	ALA	0	-0.001	0.002	9.330	-0.468	-0.468	0.000	0.000	0.000	0.000
301	A	303	ILE	0	-0.002	0.008	3.231	-3.665	-2.285	0.207	-0.725	-0.861	0.006
302	A	304	SER	0	-0.023	-0.017	7.014	1.863	1.863	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.846	-0.893	4.705	48.859	49.018	-0.001	-0.010	-0.147	0.000
304	A	306	ASN	0	-0.032	-0.032	8.014	-5.427	-5.427	0.000	0.000	0.000	0.000
305	A	307	PRO	0	0.046	0.037	10.465	0.779	0.779	0.000	0.000	0.000	0.000
306	A	308	LEU	0	-0.004	-0.026	11.948	-1.167	-1.167	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.012	0.009	10.281	-1.732	-1.732	0.000	0.000	0.000	0.000
308	A	310	PHE	0	0.053	0.020	7.881	-1.023	-1.023	0.000	0.000	0.000	0.000
309	A	311	TRP	0	0.033	0.011	13.855	-1.550	-1.550	0.000	0.000	0.000	0.000
310	A	312	SER	0	-0.079	-0.055	16.178	-1.108	-1.108	0.000	0.000	0.000	0.000
311	A	313	GLN	0	-0.072	-0.025	15.260	-1.298	-1.298	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.868	0.972	18.314	-13.890	-13.890	0.000	0.000	0.000	0.000
313	A	315	SER	0	-0.006	0.005	20.882	-0.467	-0.467	0.000	0.000	0.000	0.000
314	A	316	LYS	1	0.904	0.927	24.112	-11.828	-11.828	0.000	0.000	0.000	0.000
315	A	317	GLU	-1	-0.962	-0.968	27.371	10.141	10.141	0.000	0.000	0.000	0.000
316	A	318	ASN	0	-0.034	-0.024	27.335	0.754	0.754	0.000	0.000	0.000	0.000
317	A	319	LYS	1	0.798	0.955	27.683	-10.842	-10.842	0.000	0.000	0.000	0.000
318	A	320	ALA	0	0.021	0.022	29.148	0.159	0.159	0.000	0.000	0.000	0.000
319	A	321	GLY	0	0.050	0.002	28.629	0.262	0.262	0.000	0.000	0.000	0.000
320	A	322	LEU	0	-0.055	-0.019	29.663	-0.243	-0.243	0.000	0.000	0.000	0.000
321	A	323	ALA	0	0.000	0.003	27.936	0.180	0.180	0.000	0.000	0.000	0.000
322	A	324	ARG	1	0.844	0.886	29.992	-8.773	-8.773	0.000	0.000	0.000	0.000
323	A	325	MET	0	-0.021	-0.012	28.330	0.190	0.190	0.000	0.000	0.000	0.000
324	A	326	ILE	0	-0.020	-0.001	32.780	-0.312	-0.312	0.000	0.000	0.000	0.000
325	A	327	ILE	0	-0.006	-0.012	35.117	0.115	0.115	0.000	0.000	0.000	0.000
326	A	328	GLU	-1	-0.853	-0.932	37.824	7.181	7.181	0.000	0.000	0.000	0.000
327	A	329	THR	0	0.030	0.016	41.165	0.021	0.021	0.000	0.000	0.000	0.000
328	A	330	GLU	-1	-0.874	-0.929	44.159	6.379	6.379	0.000	0.000	0.000	0.000
329	A	331	LYS	1	0.929	0.973	44.887	-7.005	-7.005	0.000	0.000	0.000	0.000
330	A	332	SER	0	0.000	-0.005	44.038	0.167	0.167	0.000	0.000	0.000	0.000
331	A	333	GLY	0	-0.004	-0.011	43.519	-0.192	-0.192	0.000	0.000	0.000	0.000
332	A	334	ILE	0	0.013	0.030	41.205	0.147	0.147	0.000	0.000	0.000	0.000
333	A	335	LEU	0	-0.034	-0.016	36.144	-0.190	-0.190	0.000	0.000	0.000	0.000
334	A	336	LYS	1	0.819	0.909	40.234	-7.268	-7.268	0.000	0.000	0.000	0.000
335	A	337	GLU	-1	-0.803	-0.915	37.719	7.722	7.722	0.000	0.000	0.000	0.000
336	A	338	ILE	0	0.006	0.000	34.142	-0.208	-0.208	0.000	0.000	0.000	0.000
337	A	339	LEU	0	-0.045	-0.019	36.404	0.135	0.135	0.000	0.000	0.000	0.000
338	A	340	ASN	0	0.079	0.037	32.467	-0.232	-0.232	0.000	0.000	0.000	0.000
339	A	341	SER	0	-0.051	-0.024	36.271	0.099	0.099	0.000	0.000	0.000	0.000
340	A	342	ASN	0	-0.042	-0.018	34.632	-0.218	-0.218	0.000	0.000	0.000	0.000
341	A	343	ALA	0	-0.036	-0.019	34.732	0.155	0.155	0.000	0.000	0.000	0.000
342	A	344	LYS	1	0.928	0.947	30.105	-9.443	-9.443	0.000	0.000	0.000	0.000
343	A	345	ASP	-1	-0.801	-0.912	30.137	9.455	9.455	0.000	0.000	0.000	0.000
344	A	346	ASP	-1	-0.864	-0.916	26.662	11.503	11.503	0.000	0.000	0.000	0.000
345	A	347	ASP	-1	-0.821	-0.905	27.082	10.831	10.831	0.000	0.000	0.000	0.000
346	A	348	ILE	0	-0.048	-0.012	28.643	-0.047	-0.047	0.000	0.000	0.000	0.000
347	A	349	VAL	0	-0.040	-0.017	23.089	0.247	0.247	0.000	0.000	0.000	0.000
348	A	350	GLU	-1	-0.843	-0.899	23.608	13.172	13.172	0.000	0.000	0.000	0.000
349	A	351	ILE	0	0.018	0.008	26.046	-0.465	-0.465	0.000	0.000	0.000	0.000
350	A	352	THR	0	-0.065	-0.043	24.379	0.034	0.034	0.000	0.000	0.000	0.000
351	A	353	PHE	0	-0.008	-0.015	27.862	-0.271	-0.271	0.000	0.000	0.000	0.000
352	A	354	PHE	0	-0.070	-0.049	26.538	0.302	0.302	0.000	0.000	0.000	0.000
353	A	355	LYS	1	0.869	0.954	29.769	-8.957	-8.957	0.000	0.000	0.000	0.000
354	A	356	GLU	-1	-0.949	-0.979	30.310	10.063	10.063	0.000	0.000	0.000	0.000
355	A	357	GLU	-1	-0.920	-0.967	33.957	7.650	7.650	0.000	0.000	0.000	0.000
356	A	358	ASN	0	-0.106	-0.068	36.593	-0.105	-0.105	0.000	0.000	0.000	0.000
357	A	359	ASP	-1	-0.815	-0.882	33.654	9.164	9.164	0.000	0.000	0.000	0.000
358	A	360	GLU	-1	-0.991	-1.003	37.252	7.374	7.374	0.000	0.000	0.000	0.000
359	A	361	ILE	0	-0.054	-0.033	37.756	0.264	0.264	0.000	0.000	0.000	0.000
360	A	362	LYS	1	0.822	0.879	39.004	-8.162	-8.162	0.000	0.000	0.000	0.000
361	A	363	LYS	1	0.790	0.886	40.573	-6.611	-6.611	0.000	0.000	0.000	0.000
362	A	364	PHE	0	-0.034	-0.029	35.544	0.020	0.020	0.000	0.000	0.000	0.000
363	A	365	GLU	-1	-0.860	-0.897	39.839	7.329	7.329	0.000	0.000	0.000	0.000
364	A	366	ASN	0	-0.026	-0.024	35.432	0.318	0.318	0.000	0.000	0.000	0.000
365	A	367	SER	0	0.120	0.053	31.600	-0.061	-0.061	0.000	0.000	0.000	0.000
366	A	368	ASN	0	-0.060	-0.035	31.244	0.532	0.532	0.000	0.000	0.000	0.000
367	A	369	ASP	-1	-0.788	-0.879	33.207	8.346	8.346	0.000	0.000	0.000	0.000
368	A	370	CYS	0	-0.073	-0.029	31.878	-0.142	-0.142	0.000	0.000	0.000	0.000
369	A	371	ILE	0	-0.004	-0.008	33.105	0.124	0.124	0.000	0.000	0.000	0.000
370	A	372	GLY	0	0.034	0.003	30.325	0.151	0.151	0.000	0.000	0.000	0.000
371	A	373	GLN	0	-0.047	-0.026	24.402	-0.374	-0.374	0.000	0.000	0.000	0.000
372	A	374	ILE	0	0.015	0.006	29.323	0.123	0.123	0.000	0.000	0.000	0.000
373	A	375	ILE	0	-0.007	-0.002	24.475	-0.041	-0.041	0.000	0.000	0.000	0.000
374	A	376	VAL	0	-0.003	0.005	28.338	0.050	0.050	0.000	0.000	0.000	0.000
375	A	377	LYS	1	0.845	0.901	24.764	-11.450	-11.450	0.000	0.000	0.000	0.000
376	A	378	GLU	-1	-0.860	-0.962	29.391	9.053	9.053	0.000	0.000	0.000	0.000
377	A	379	GLU	-1	-0.882	-0.946	32.101	8.778	8.778	0.000	0.000	0.000	0.000
378	A	380	THR	0	-0.006	-0.011	34.114	0.002	0.002	0.000	0.000	0.000	0.000
379	A	381	LEU	0	0.109	0.047	34.175	0.067	0.067	0.000	0.000	0.000	0.000
380	A	382	ASP	-1	-0.869	-0.930	36.235	7.855	7.855	0.000	0.000	0.000	0.000
381	A	383	LYS	1	0.912	0.950	36.821	-8.345	-8.345	0.000	0.000	0.000	0.000
382	A	384	CYS	0	-0.060	-0.013	33.127	0.129	0.129	0.000	0.000	0.000	0.000
383	A	385	LYS	1	0.906	0.929	35.250	-7.914	-7.914	0.000	0.000	0.000	0.000
384	A	386	ASP	-1	-0.907	-0.935	37.954	7.556	7.556	0.000	0.000	0.000	0.000
385	A	387	LYS	1	0.822	0.905	33.209	-9.313	-9.313	0.000	0.000	0.000	0.000
386	A	388	LEU	0	-0.026	-0.025	33.274	0.035	0.035	0.000	0.000	0.000	0.000
387	A	389	ASP	-1	-0.879	-0.951	36.347	7.789	7.789	0.000	0.000	0.000	0.000
388	A	390	VAL	0	-0.058	-0.024	38.816	-0.170	-0.170	0.000	0.000	0.000	0.000
389	A	391	ILE	0	0.021	0.019	32.824	-0.045	-0.045	0.000	0.000	0.000	0.000
390	A	392	ILE	0	0.034	0.015	36.270	-0.042	-0.042	0.000	0.000	0.000	0.000
391	A	393	ASN	0	-0.019	-0.003	38.489	-0.145	-0.145	0.000	0.000	0.000	0.000
392	A	394	ASN	0	-0.099	-0.042	38.974	-0.283	-0.283	0.000	0.000	0.000	0.000
393	A	395	ILE	0	-0.017	-0.001	34.889	0.210	0.210	0.000	0.000	0.000	0.000
394	A	396	ASN	0	-0.032	-0.022	38.676	-0.180	-0.180	0.000	0.000	0.000	0.000
395	A	397	ILE	0	0.060	0.043	38.233	0.145	0.145	0.000	0.000	0.000	0.000
396	A	398	ILE	0	-0.058	-0.016	40.649	-0.269	-0.269	0.000	0.000	0.000	0.000
397	A	399	LEU	0	0.018	0.005	42.062	0.104	0.104	0.000	0.000	0.000	0.000
398	A	400	LYS	1	0.952	0.985	43.964	-6.511	-6.511	0.000	0.000	0.000	0.000

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