FMO DATABASE

FMODB ID: M998Z

Calculation Name: 4INA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4INA

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MSS8

Base Structure: X-ray

Registration Date: 2023-09-27

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	394
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7017645.838897
FMO2-HF: Nuclear repulsion	6858836.165581
FMO2-HF: Total energy	-158809.673316
FMO2-MP2: Total energy	-159263.747456

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-12.644	-16.191	24.804	-10.512	-10.746	-0.055

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.014

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	4	VAL	0	-0.001	0.012	3.615	-0.817	1.725	0.002	-1.272	-1.271	0.006
4	A	5	LEU	0	-0.001	-0.002	5.503	0.223	0.223	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.028	-0.007	9.198	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.022	0.017	11.980	0.050	0.050	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.045	0.031	15.494	0.022	0.022	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.015	-0.033	17.277	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.025	0.016	19.601	0.030	0.030	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.018	0.003	21.062	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.067	0.023	18.352	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.057	0.033	17.005	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.028	0.008	16.533	-0.084	-0.084	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.006	0.015	17.098	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.010	0.002	12.335	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.034	0.017	12.352	-0.141	-0.141	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.014	0.008	12.299	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.871	0.913	13.201	0.404	0.404	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.022	0.009	8.342	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.045	-0.019	8.556	-0.275	-0.275	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.052	-0.017	10.685	0.106	0.106	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.013	0.010	8.389	0.223	0.223	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.846	0.912	6.318	1.174	1.174	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.939	-0.961	5.168	-0.847	-0.821	-0.001	-0.003	-0.022	0.000
25	A	26	VAL	0	-0.038	-0.012	3.696	0.489	1.386	0.004	-0.427	-0.475	-0.002
26	A	27	PHE	0	0.019	0.006	1.800	-9.458	-13.985	11.852	-4.445	-2.879	-0.042
27	A	28	SER	0	0.010	0.009	2.033	-2.478	-3.721	7.038	-2.904	-2.892	-0.016
28	A	29	HIS	0	-0.093	-0.056	3.583	1.625	1.889	0.002	-0.013	-0.253	0.000
29	A	30	ILE	0	0.042	0.018	5.484	-0.575	-0.575	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.022	0.021	8.298	0.332	0.332	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.048	-0.027	11.193	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.043	0.017	14.027	0.086	0.086	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.015	-0.015	16.106	0.026	0.026	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.952	0.960	19.663	0.216	0.216	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.028	-0.014	22.750	0.027	0.027	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.091	0.047	21.876	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.004	0.001	23.070	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.884	0.931	23.041	0.267	0.267	0.000	0.000	0.000	0.000
39	A	40	CYS	0	0.000	0.002	18.782	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.020	-0.018	19.668	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.848	-0.904	21.770	-0.284	-0.284	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.001	0.008	17.057	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.019	0.007	16.999	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.010	-0.009	18.025	0.007	0.007	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.021	-0.019	20.366	0.033	0.033	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.017	0.012	13.987	0.008	0.008	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.844	0.921	16.988	0.417	0.417	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.056	-0.026	17.964	0.028	0.028	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.835	0.927	18.770	0.387	0.387	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.031	-0.006	17.774	0.011	0.011	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.007	-0.010	13.340	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.007	0.009	12.311	-0.162	-0.162	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.821	-0.906	12.169	-0.410	-0.410	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.022	-0.011	11.128	-0.205	-0.205	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.857	-0.911	11.768	-0.701	-0.701	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.041	-0.017	13.629	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.018	0.007	15.515	0.064	0.064	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.015	-0.031	18.078	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.046	-0.016	17.477	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.823	-0.882	20.537	-0.197	-0.197	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.021	-0.017	19.857	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.762	-0.847	21.247	-0.174	-0.174	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.022	-0.006	23.474	0.022	0.022	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.035	0.000	21.078	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.919	-0.968	20.690	-0.107	-0.107	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.879	-0.935	20.907	-0.209	-0.209	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.012	0.022	16.805	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.007	-0.005	16.214	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.028	-0.008	16.690	0.015	0.015	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.045	0.016	14.035	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.005	-0.014	11.133	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.090	-0.053	12.006	0.070	0.070	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.965	-0.968	14.019	-0.282	-0.282	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.021	0.001	8.774	0.018	0.018	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.822	0.934	8.680	-0.129	-0.129	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.011	0.020	5.927	0.058	0.058	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.019	-0.037	2.120	1.424	-0.738	5.598	-1.238	-2.199	0.000
78	A	79	ILE	0	-0.008	-0.008	4.662	-0.022	0.070	-0.001	-0.007	-0.084	0.000
79	A	80	VAL	0	0.004	0.001	6.710	-0.304	-0.304	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.009	-0.009	8.012	0.070	0.070	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.026	-0.053	11.613	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.047	-0.018	14.339	0.023	0.023	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.024	-0.013	17.259	0.009	0.009	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.022	-0.010	19.862	0.013	0.013	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.139	0.059	22.670	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.087	-0.045	24.304	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.059	-0.068	21.891	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.808	-0.892	20.354	-0.233	-0.233	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.033	-0.026	20.386	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.022	-0.019	21.733	0.011	0.011	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.019	0.005	15.724	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	MET	0	0.003	0.028	16.612	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.782	-0.864	18.064	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.003	-0.005	16.795	0.023	0.023	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.016	0.018	13.590	0.005	0.005	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.011	0.030	14.662	0.050	0.050	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.817	0.879	17.272	0.101	0.101	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.070	-0.056	13.468	0.025	0.025	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.058	-0.025	13.326	0.046	0.046	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.030	-0.002	8.205	0.074	0.074	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.033	-0.023	8.227	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.016	-0.036	10.368	-0.104	-0.104	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.029	0.020	11.374	0.027	0.027	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.760	-0.819	13.692	-0.294	-0.294	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.007	-0.024	16.679	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.034	-0.010	19.344	0.014	0.014	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.006	0.017	22.148	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.026	0.011	24.142	0.008	0.008	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.779	-0.868	25.623	-0.124	-0.124	0.000	0.000	0.000	0.000
110	A	111	HIS	0	-0.041	-0.003	28.647	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	112	PRO	0	0.015	-0.001	29.786	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.903	-0.948	32.105	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.116	-0.054	34.291	0.007	0.007	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.006	0.005	33.857	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.827	0.897	33.555	0.081	0.081	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.022	0.028	28.725	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.861	-0.916	29.191	-0.067	-0.067	0.000	0.000	0.000	0.000
118	A	119	TYR	0	0.085	0.031	23.473	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.828	0.923	26.554	0.066	0.066	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.898	-0.964	26.983	-0.067	-0.067	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.069	0.007	20.608	0.011	0.011	0.000	0.000	0.000	0.000
122	A	123	TRP	0	0.006	-0.011	23.043	0.010	0.010	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.009	0.007	25.149	0.013	0.013	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.003	-0.006	21.119	0.011	0.011	0.000	0.000	0.000	0.000
125	A	126	HIS	0	0.035	0.034	21.951	0.011	0.011	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.862	-0.935	22.159	0.026	0.026	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.939	0.975	22.316	0.049	0.049	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.012	-0.016	15.065	0.010	0.010	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.844	0.907	18.445	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-1.000	-0.983	20.324	0.074	0.074	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.827	0.930	16.673	-0.061	-0.061	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.001	0.002	16.758	0.031	0.031	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.039	-0.016	12.731	0.053	0.053	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.021	0.014	12.545	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.024	0.009	13.423	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.036	-0.012	14.143	0.027	0.027	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.012	-0.021	16.062	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.014	0.015	19.045	0.010	0.010	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.006	-0.039	15.844	0.016	0.016	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.029	0.015	17.478	-0.050	-0.050	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.018	-0.019	20.148	0.009	0.009	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.890	-0.921	23.073	-0.156	-0.156	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.031	0.002	22.807	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.050	-0.003	21.142	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.010	-0.004	20.802	0.020	0.020	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.002	-0.008	22.757	0.018	0.018	0.000	0.000	0.000	0.000
147	A	148	ASN	0	0.023	-0.003	23.424	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.024	0.018	20.162	0.020	0.020	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.005	-0.015	23.500	0.016	0.016	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.041	-0.024	26.518	0.014	0.014	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.040	0.018	24.611	0.011	0.011	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.019	-0.013	24.531	0.013	0.013	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.009	-0.009	26.717	0.011	0.011	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.020	-0.007	29.784	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.773	0.887	23.383	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	HIS	1	0.736	0.839	25.614	0.027	0.027	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.024	-0.016	30.178	0.003	0.003	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.040	-0.025	33.723	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.817	-0.884	34.755	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.882	-0.939	36.688	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.004	0.018	32.452	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.061	-0.058	36.613	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.790	-0.882	38.586	-0.042	-0.042	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.041	0.023	32.068	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.791	-0.869	35.792	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.022	0.006	29.786	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.032	-0.009	33.317	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.805	-0.911	31.069	-0.155	-0.155	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.053	-0.029	32.777	0.006	0.006	0.000	0.000	0.000	0.000
170	A	171	ASN	0	0.106	0.046	31.984	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.040	-0.034	33.610	0.006	0.006	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.078	-0.030	33.958	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.861	-0.924	34.861	-0.108	-0.108	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.026	-0.017	35.192	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	GLY	0	-0.024	-0.014	36.836	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.045	-0.025	37.137	0.008	0.008	0.000	0.000	0.000	0.000
177	A	178	PRO	0	-0.023	-0.014	41.647	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.017	-0.007	40.254	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.030	0.011	37.528	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.022	0.012	35.020	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ASN	0	0.029	0.010	30.201	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	183	PHE	0	0.036	0.012	27.238	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.022	0.011	31.524	0.014	0.014	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.042	0.018	33.450	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.808	-0.904	35.186	-0.126	-0.126	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.010	-0.021	29.722	0.004	0.004	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.014	-0.021	33.917	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.035	0.011	35.888	0.004	0.004	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.828	0.895	31.420	0.133	0.133	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.924	-0.951	33.298	-0.130	-0.130	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.023	-0.008	36.156	0.004	0.004	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.043	-0.024	39.462	0.007	0.007	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.075	-0.046	37.253	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.839	0.908	39.541	0.062	0.062	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.042	0.045	39.320	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.798	0.873	36.325	0.078	0.078	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.052	-0.031	37.624	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	TRP	0	0.029	0.021	37.225	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.852	-0.952	39.124	-0.044	-0.044	0.000	0.000	0.000	0.000
200	A	201	ASN	0	-0.049	-0.033	42.023	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.012	-0.012	40.116	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.920	-0.944	41.179	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	204	TRP	0	-0.047	-0.019	33.848	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.007	0.000	40.790	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.817	-0.895	41.101	-0.067	-0.067	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.023	-0.014	43.101	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.964	-0.989	44.304	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	209	PRO	0	-0.013	-0.013	42.607	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	MET	0	-0.052	-0.016	40.507	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.891	-0.918	43.539	-0.053	-0.053	0.000	0.000	0.000	0.000
211	A	212	ILE	0	0.000	0.001	43.831	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.030	-0.003	43.611	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	214	GLN	0	-0.049	-0.023	41.118	0.007	0.007	0.000	0.000	0.000	0.000
214	A	215	VAL	0	0.001	0.003	43.487	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	TRP	0	-0.008	-0.003	37.927	0.006	0.006	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.912	-0.959	41.658	-0.074	-0.074	0.000	0.000	0.000	0.000
217	A	218	TYR	0	0.016	0.010	35.389	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.019	0.013	35.524	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.924	-0.966	33.077	-0.119	-0.119	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.073	-0.041	35.170	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.005	0.000	38.143	0.003	0.003	0.000	0.000	0.000	0.000
222	A	223	PRO	0	-0.021	-0.028	40.793	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.870	0.932	39.175	0.090	0.090	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.867	-0.936	42.238	-0.070	-0.070	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.028	-0.019	39.295	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	227	TYR	0	0.005	-0.011	39.724	0.007	0.007	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.028	0.011	38.801	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.004	0.000	35.691	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	TYR	0	-0.015	-0.001	31.825	0.005	0.005	0.000	0.000	0.000	0.000
230	A	231	HIS	1	0.856	0.895	28.261	0.137	0.137	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.809	-0.916	25.100	-0.163	-0.163	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.758	-0.867	26.466	-0.130	-0.130	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.024	-0.008	27.952	0.011	0.011	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.879	-0.949	29.586	-0.075	-0.075	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.058	-0.048	26.439	0.004	0.004	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.037	0.011	27.577	0.011	0.011	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.035	-0.010	29.994	0.008	0.008	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.855	0.957	29.366	0.056	0.056	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.034	-0.047	26.254	0.017	0.017	0.000	0.000	0.000	0.000
240	A	241	ILE	0	-0.002	0.031	29.247	0.005	0.005	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.855	0.918	32.099	0.023	0.023	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.060	0.025	35.090	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.058	-0.018	34.285	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.859	0.929	37.722	0.026	0.026	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.821	0.902	39.564	0.050	0.050	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.020	0.005	32.244	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.831	0.885	36.587	0.060	0.060	0.000	0.000	0.000	0.000
248	A	249	PHE	0	0.029	0.029	30.895	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.013	-0.014	35.214	0.005	0.005	0.000	0.000	0.000	0.000
250	A	251	MET	0	0.023	0.031	31.925	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.001	0.002	36.008	0.008	0.008	0.000	0.000	0.000	0.000
252	A	253	PHE	0	0.026	0.009	36.331	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.000	0.013	39.992	0.005	0.005	0.000	0.000	0.000	0.000
254	A	255	GLN	0	0.081	0.023	42.354	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.022	0.015	44.724	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	TYR	0	0.033	0.028	37.021	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	LEU	0	0.076	0.036	41.588	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.030	-0.012	44.184	0.004	0.004	0.000	0.000	0.000	0.000
259	A	260	HIS	0	-0.034	-0.022	44.233	0.003	0.003	0.000	0.000	0.000	0.000
260	A	261	MET	0	-0.011	0.018	39.660	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.881	0.931	43.898	0.073	0.073	0.000	0.000	0.000	0.000
262	A	263	CYS	0	-0.061	-0.046	47.034	0.004	0.004	0.000	0.000	0.000	0.000
263	A	264	LEU	0	-0.017	-0.020	43.634	0.002	0.002	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.809	-0.889	45.069	-0.078	-0.078	0.000	0.000	0.000	0.000
265	A	266	ASN	0	-0.044	-0.020	46.672	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.079	-0.033	49.648	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.025	0.017	48.584	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	MET	0	-0.042	-0.026	45.613	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.010	-0.010	40.751	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.817	0.895	42.635	0.068	0.068	0.000	0.000	0.000	0.000
271	A	272	ILE	0	0.056	0.007	39.622	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.828	-0.869	42.683	-0.074	-0.074	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.915	-0.972	45.647	-0.078	-0.078	0.000	0.000	0.000	0.000
274	A	275	ILE	0	-0.026	-0.014	47.652	0.004	0.004	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.885	-0.938	50.884	-0.057	-0.057	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.007	-0.002	51.480	0.001	0.001	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.032	-0.024	54.179	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.031	0.021	56.342	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	CYS	0	-0.079	-0.032	51.159	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.895	0.939	48.731	0.062	0.062	0.000	0.000	0.000	0.000
281	A	282	VAL	0	-0.006	-0.007	46.895	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.051	0.046	41.801	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.020	0.008	44.419	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.058	0.041	39.137	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	286	GLN	0	-0.039	-0.031	39.345	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.012	-0.005	41.239	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.022	-0.008	41.394	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	289	LYS	1	0.828	0.898	35.440	0.132	0.132	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.025	0.007	38.829	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.053	-0.016	41.133	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.055	-0.016	39.210	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	PRO	0	-0.006	0.004	37.234	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.814	-0.923	32.590	-0.193	-0.193	0.000	0.000	0.000	0.000
294	A	295	PRO	0	0.013	0.018	30.956	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.040	-0.013	28.700	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	297	SER	0	-0.104	-0.064	29.688	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.012	0.004	31.836	0.006	0.006	0.000	0.000	0.000	0.000
298	A	299	ALA	0	0.001	0.012	27.411	0.006	0.006	0.000	0.000	0.000	0.000
299	A	300	SER	0	-0.005	0.002	29.502	0.004	0.004	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.907	0.948	31.186	0.147	0.147	0.000	0.000	0.000	0.000
301	A	302	THR	0	-0.046	-0.014	31.501	0.010	0.010	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.841	0.920	32.514	0.126	0.126	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.063	0.036	33.962	0.006	0.006	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.861	0.912	31.831	0.120	0.120	0.000	0.000	0.000	0.000
305	A	306	THR	0	0.017	0.016	28.552	0.005	0.005	0.000	0.000	0.000	0.000
306	A	307	ASN	0	-0.034	-0.027	30.879	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	308	ILE	0	0.054	0.051	27.000	0.004	0.004	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.022	-0.007	29.653	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	310	CYS	0	-0.089	-0.017	29.599	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	311	TYR	0	-0.001	0.000	32.384	0.005	0.005	0.000	0.000	0.000	0.000
311	A	312	ILE	0	0.019	-0.007	31.383	0.002	0.002	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.865	0.932	36.101	0.045	0.045	0.000	0.000	0.000	0.000
313	A	314	GLY	0	0.068	0.019	38.546	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.059	-0.017	39.552	0.001	0.001	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.883	0.941	36.017	0.006	0.006	0.000	0.000	0.000	0.000
316	A	317	GLU	-1	-0.890	-0.956	40.004	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	318	GLY	0	-0.035	-0.022	42.455	0.000	0.000	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.843	0.930	43.683	0.006	0.006	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.016	0.011	43.170	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	321	ARG	1	0.783	0.863	36.379	0.029	0.029	0.000	0.000	0.000	0.000
321	A	322	THR	0	0.020	0.003	39.209	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	323	ILE	0	-0.024	0.004	32.663	0.001	0.001	0.000	0.000	0.000	0.000
323	A	324	TYR	0	-0.004	-0.005	34.006	0.001	0.001	0.000	0.000	0.000	0.000
324	A	325	ILE	0	0.011	0.024	28.150	0.002	0.002	0.000	0.000	0.000	0.000
325	A	326	TYR	0	-0.021	-0.017	29.762	0.000	0.000	0.000	0.000	0.000	0.000
326	A	327	ASN	0	0.035	-0.002	25.541	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.020	0.006	28.324	0.002	0.002	0.000	0.000	0.000	0.000
328	A	329	CYS	0	-0.008	0.005	25.482	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.810	-0.883	27.978	-0.148	-0.148	0.000	0.000	0.000	0.000
330	A	331	HIS	0	0.055	0.009	27.879	-0.028	-0.028	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.760	-0.877	28.149	-0.157	-0.157	0.000	0.000	0.000	0.000
332	A	333	SER	0	-0.119	-0.059	26.508	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	334	CYS	0	-0.004	0.014	23.842	-0.018	-0.018	0.000	0.000	0.000	0.000
334	A	335	TYR	0	-0.030	0.001	23.683	-0.018	-0.018	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.844	0.890	24.918	0.163	0.163	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.778	-0.863	19.249	-0.387	-0.387	0.000	0.000	0.000	0.000
337	A	338	VAL	0	-0.011	-0.017	17.981	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	339	ASN	0	-0.061	-0.010	20.519	0.001	0.001	0.000	0.000	0.000	0.000
339	A	340	ALA	0	0.008	-0.004	22.478	0.000	0.000	0.000	0.000	0.000	0.000
340	A	341	GLN	0	0.033	0.020	24.334	-0.011	-0.011	0.000	0.000	0.000	0.000
341	A	342	ALA	0	0.071	0.003	25.062	-0.022	-0.022	0.000	0.000	0.000	0.000
342	A	343	ILE	0	-0.008	0.006	25.632	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	344	SER	0	-0.019	-0.024	22.448	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	345	TYR	0	-0.047	-0.057	20.432	-0.034	-0.034	0.000	0.000	0.000	0.000
345	A	346	THR	0	0.023	0.004	20.721	-0.031	-0.031	0.000	0.000	0.000	0.000
346	A	347	THR	0	0.003	0.012	20.342	0.007	0.007	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.021	-0.011	17.750	-0.021	-0.021	0.000	0.000	0.000	0.000
348	A	349	VAL	0	0.008	0.003	16.106	-0.074	-0.074	0.000	0.000	0.000	0.000
349	A	350	PRO	0	-0.015	-0.006	15.460	-0.055	-0.055	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.055	0.043	14.704	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	352	MET	0	-0.043	-0.003	10.465	-0.121	-0.121	0.000	0.000	0.000	0.000
352	A	353	ILE	0	0.006	-0.007	10.923	-0.107	-0.107	0.000	0.000	0.000	0.000
353	A	354	GLY	0	0.031	0.023	12.104	0.043	0.043	0.000	0.000	0.000	0.000
354	A	355	ALA	0	0.027	0.002	7.909	0.055	0.055	0.000	0.000	0.000	0.000
355	A	356	LYS	1	0.780	0.877	7.427	0.436	0.436	0.000	0.000	0.000	0.000
356	A	357	LEU	0	-0.013	-0.009	8.041	0.172	0.172	0.000	0.000	0.000	0.000
357	A	358	MET	0	-0.025	-0.008	9.037	0.128	0.128	0.000	0.000	0.000	0.000
358	A	359	LEU	0	-0.039	-0.013	2.773	-0.332	0.232	0.310	-0.203	-0.671	-0.001
359	A	360	GLU	-1	-0.844	-0.889	5.445	0.413	0.413	0.000	0.000	0.000	0.000
360	A	361	GLY	0	-0.040	-0.018	7.715	0.119	0.119	0.000	0.000	0.000	0.000
361	A	362	LYS	1	0.809	0.893	10.324	-0.138	-0.138	0.000	0.000	0.000	0.000
362	A	363	TRP	0	-0.034	-0.027	12.265	-0.035	-0.035	0.000	0.000	0.000	0.000
363	A	364	SER	0	-0.020	-0.020	12.785	-0.013	-0.013	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.062	0.027	14.396	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.786	0.892	13.501	-0.253	-0.253	0.000	0.000	0.000	0.000
366	A	367	GLY	0	0.035	-0.002	17.506	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	368	VAL	0	-0.049	-0.027	17.804	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	369	PHE	0	-0.030	-0.006	17.416	0.023	0.023	0.000	0.000	0.000	0.000
369	A	370	ASN	0	0.023	0.015	19.435	-0.017	-0.017	0.000	0.000	0.000	0.000
370	A	371	MET	0	0.024	0.020	18.126	0.011	0.011	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.798	-0.859	20.791	-0.090	-0.090	0.000	0.000	0.000	0.000
372	A	373	GLU	-1	-0.888	-0.935	21.898	-0.034	-0.034	0.000	0.000	0.000	0.000
373	A	374	LEU	0	-0.038	-0.009	17.333	0.022	0.022	0.000	0.000	0.000	0.000
374	A	375	ASP	-1	-0.805	-0.894	19.438	0.000	0.000	0.000	0.000	0.000	0.000
375	A	376	PRO	0	0.052	0.028	19.207	-0.013	-0.013	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.742	-0.846	20.707	-0.036	-0.036	0.000	0.000	0.000	0.000
377	A	378	PRO	0	0.020	0.009	15.547	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	379	PHE	0	0.041	0.016	15.972	-0.034	-0.034	0.000	0.000	0.000	0.000
379	A	380	MET	0	-0.013	-0.013	17.638	-0.035	-0.035	0.000	0.000	0.000	0.000
380	A	381	ASP	-1	-0.883	-0.927	18.331	-0.059	-0.059	0.000	0.000	0.000	0.000
381	A	382	GLU	-1	-0.848	-0.925	13.171	-0.314	-0.314	0.000	0.000	0.000	0.000
382	A	383	LEU	0	0.020	0.012	16.739	-0.034	-0.034	0.000	0.000	0.000	0.000
383	A	384	ASN	0	-0.025	-0.016	19.461	-0.015	-0.015	0.000	0.000	0.000	0.000
384	A	385	LYS	1	0.782	0.887	15.814	0.163	0.163	0.000	0.000	0.000	0.000
385	A	386	GLN	0	-0.044	-0.025	12.221	-0.043	-0.043	0.000	0.000	0.000	0.000
386	A	387	GLY	0	0.002	0.008	17.216	-0.030	-0.030	0.000	0.000	0.000	0.000
387	A	388	LEU	0	-0.041	-0.015	20.110	0.006	0.006	0.000	0.000	0.000	0.000
388	A	389	PRO	0	0.007	0.014	22.401	0.011	0.011	0.000	0.000	0.000	0.000
389	A	390	TRP	0	-0.035	-0.021	22.685	0.008	0.008	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.886	-0.940	26.836	-0.066	-0.066	0.000	0.000	0.000	0.000
391	A	392	VAL	0	-0.051	-0.028	29.974	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.951	0.978	32.448	0.067	0.067	0.000	0.000	0.000	0.000
393	A	394	GLU	-1	-0.784	-0.866	36.148	-0.034	-0.034	0.000	0.000	0.000	0.000
394	A	395	MET	0	-0.047	-0.023	38.703	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)