FMO DATABASE

FMODB ID: 9MM72

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	OptH
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	-7011794.588949
FMO2-HF: Nuclear repulsion	6852987.033224
FMO2-HF: Total energy	-158807.555725
FMO2-MP2: Total energy	-159261.548117

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.
-9.244	-20.089	34.849	-12.5	-11.506	-0.045

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 : 0.033 / q_NPA : -0.005

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	0.008	0.021	3.507	-1.203	1.540	0.017	-1.423	-1.338	0.005
4	A	5	LEU	0	0.005	0.001	5.378	0.249	0.272	-0.001	-0.003	-0.020	0.000
5	A	6	GLN	0	-0.029	-0.004	9.064	-0.025	-0.025	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.031	0.020	11.885	0.059	0.059	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.032	0.023	15.387	0.022	0.022	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.003	-0.026	17.200	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.006	0.003	19.529	0.034	0.034	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.009	-0.001	21.026	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.083	0.031	18.333	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.047	0.025	16.980	-0.049	-0.049	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.029	0.013	16.507	-0.084	-0.084	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.002	0.021	17.184	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.003	0.003	12.293	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.032	0.016	12.448	-0.141	-0.141	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.006	-0.005	12.391	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.873	0.927	13.282	0.437	0.437	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.019	0.004	8.450	-0.166	-0.166	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.045	-0.014	8.650	-0.252	-0.252	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.039	-0.016	10.667	0.132	0.132	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.025	0.014	8.561	0.186	0.186	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.858	0.904	6.282	1.049	1.049	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.956	-0.971	5.146	-0.595	-0.562	-0.001	-0.002	-0.029	0.000
25	A	26	VAL	0	-0.027	-0.003	3.668	0.509	1.401	0.005	-0.419	-0.477	-0.002
26	A	27	PHE	0	0.012	0.005	1.817	-9.374	-13.706	11.271	-4.161	-2.778	-0.038
27	A	28	SER	0	0.017	0.013	1.905	-1.897	-6.413	11.946	-4.218	-3.212	-0.013
28	A	29	HIS	0	-0.062	-0.032	3.492	1.711	1.974	0.002	-0.001	-0.264	0.000
29	A	30	ILE	0	0.056	0.023	5.418	-0.678	-0.678	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.020	0.023	8.188	0.340	0.340	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.053	-0.030	11.074	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.047	0.017	13.914	0.092	0.092	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.017	-0.007	15.969	0.025	0.025	0.000	0.000	0.000	0.000
34	A	35	ARG	1	1.057	1.029	19.535	0.227	0.227	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.067	-0.036	22.589	0.019	0.019	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.074	0.041	21.831	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.001	-0.004	22.961	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	39	LYS	1	1.041	1.025	23.015	0.273	0.273	0.000	0.000	0.000	0.000
39	A	40	CYS	0	0.007	0.012	18.701	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.016	-0.016	19.555	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.950	-0.973	21.667	-0.278	-0.278	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.035	-0.009	17.023	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.025	0.009	16.894	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.011	-0.009	17.922	0.009	0.009	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.016	-0.006	20.293	0.034	0.034	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.023	0.016	13.866	0.012	0.012	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.938	0.981	16.903	0.368	0.368	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.061	-0.028	17.888	0.030	0.030	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.830	0.926	18.631	0.376	0.376	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.024	-0.002	17.715	0.010	0.010	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.007	0.000	13.167	0.010	0.010	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.011	0.004	12.258	-0.155	-0.155	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.922	-0.972	12.107	-0.390	-0.390	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.021	-0.010	11.079	-0.199	-0.199	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.884	-0.930	11.730	-0.597	-0.597	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.041	-0.011	13.552	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.016	0.001	15.282	0.068	0.068	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.059	-0.051	17.922	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.044	0.017	17.342	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.896	-0.936	20.376	-0.208	-0.208	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.019	-0.020	19.660	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.801	-0.885	21.110	-0.188	-0.188	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.003	0.004	23.420	0.021	0.021	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.043	-0.001	20.959	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.959	-0.986	20.527	-0.115	-0.115	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.917	-0.957	20.729	-0.210	-0.210	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.004	0.018	16.620	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.012	-0.007	16.039	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.041	-0.014	16.508	0.014	0.014	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.045	0.016	13.863	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.014	-0.017	10.978	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.041	-0.035	11.817	0.038	0.038	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-1.009	-0.991	13.999	-0.264	-0.264	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.003	-0.008	8.530	0.029	0.029	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.861	0.950	8.458	-0.140	-0.140	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.002	0.012	5.730	0.054	0.054	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.035	-0.045	2.006	4.516	-2.042	11.464	-2.110	-2.796	0.004
78	A	79	ILE	0	0.007	-0.009	4.627	-0.004	0.085	-0.001	-0.011	-0.078	0.000
79	A	80	VAL	0	0.004	0.007	6.631	-0.308	-0.308	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.010	-0.013	8.213	0.072	0.072	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.005	-0.043	11.560	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.064	-0.023	14.463	0.026	0.026	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.025	-0.017	17.210	0.013	0.013	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.035	-0.016	19.785	0.012	0.012	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.138	0.060	22.594	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.085	-0.036	24.244	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.033	-0.034	21.786	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.821	-0.904	20.278	-0.264	-0.264	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.026	-0.023	20.302	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.020	-0.018	21.630	0.009	0.009	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.010	0.003	15.628	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.008	0.016	16.501	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.824	-0.904	18.007	-0.063	-0.063	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.002	-0.004	16.541	0.022	0.022	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.022	0.008	13.404	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.002	0.023	14.549	0.048	0.048	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.847	0.908	17.169	0.120	0.120	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.064	-0.042	13.318	0.023	0.023	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.075	-0.032	13.191	0.047	0.047	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.034	-0.001	8.082	0.065	0.065	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.036	-0.025	8.118	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.015	-0.047	10.299	-0.114	-0.114	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.043	0.023	11.787	0.024	0.024	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.776	-0.828	13.678	-0.338	-0.338	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.064	-0.047	16.661	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.000	0.003	19.347	0.015	0.015	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.020	0.032	22.119	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.017	-0.002	24.119	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.794	-0.900	25.573	-0.133	-0.133	0.000	0.000	0.000	0.000
110	A	111	HIS	0	-0.043	-0.002	28.575	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	112	PRO	0	0.024	0.001	29.653	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.913	-0.957	32.020	-0.096	-0.096	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.122	-0.059	34.214	0.008	0.008	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.002	0.007	33.797	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.894	0.947	33.623	0.094	0.094	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.035	0.029	28.664	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-1.002	-1.007	29.164	-0.084	-0.084	0.000	0.000	0.000	0.000
118	A	119	TYR	0	0.060	0.009	23.254	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.930	0.978	26.530	0.075	0.075	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.919	-0.974	26.670	-0.086	-0.086	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.056	0.022	20.754	0.014	0.014	0.000	0.000	0.000	0.000
122	A	123	TRP	0	-0.011	-0.017	23.010	0.010	0.010	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.013	0.005	25.130	0.012	0.012	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.012	-0.004	21.059	0.013	0.013	0.000	0.000	0.000	0.000
125	A	126	HIS	0	0.024	0.039	21.935	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.895	-0.961	22.136	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.937	0.963	22.146	0.070	0.070	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.005	-0.001	15.068	0.008	0.008	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.931	0.959	18.412	0.007	0.007	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-1.006	-0.989	20.319	0.052	0.052	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.877	0.962	16.293	-0.045	-0.045	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.015	-0.015	16.746	0.027	0.027	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.048	-0.034	12.694	0.038	0.038	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.029	0.010	12.542	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.034	0.016	13.398	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.040	-0.011	13.922	0.032	0.032	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.008	-0.024	16.087	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.023	0.026	19.060	0.011	0.011	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.005	-0.038	15.899	0.014	0.014	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.028	0.014	17.533	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.015	-0.022	20.197	0.007	0.007	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.892	-0.921	23.143	-0.174	-0.174	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.041	0.000	23.093	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.055	0.005	21.209	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.017	0.000	21.012	0.021	0.021	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.016	-0.009	22.738	0.021	0.021	0.000	0.000	0.000	0.000
147	A	148	ASN	0	0.040	0.009	23.480	0.008	0.008	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.045	0.027	20.117	0.020	0.020	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.002	-0.018	23.492	0.017	0.017	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.043	-0.021	26.525	0.016	0.016	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.046	0.021	24.623	0.012	0.012	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.023	-0.012	24.680	0.015	0.015	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.007	-0.012	26.742	0.012	0.012	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.020	-0.003	29.653	0.005	0.005	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.827	0.924	23.595	0.025	0.025	0.000	0.000	0.000	0.000
156	A	157	HIS	1	0.754	0.853	25.771	0.045	0.045	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.040	-0.029	30.390	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.058	-0.034	33.745	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.880	-0.921	34.778	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.961	-0.995	36.693	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.010	0.013	32.439	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.055	-0.039	36.605	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.922	-0.976	38.594	-0.050	-0.050	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.031	0.017	32.061	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.782	-0.856	35.782	-0.074	-0.074	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.004	-0.005	29.849	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.047	-0.017	33.382	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.837	-0.913	30.189	-0.171	-0.171	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.003	-0.014	32.844	0.007	0.007	0.000	0.000	0.000	0.000
170	A	171	ASN	0	0.090	0.048	32.111	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.047	-0.048	33.653	0.006	0.006	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.074	-0.033	34.015	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.863	-0.918	34.918	-0.111	-0.111	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.012	-0.009	35.303	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	GLY	0	-0.044	-0.030	36.909	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.056	-0.029	37.483	0.009	0.009	0.000	0.000	0.000	0.000
177	A	178	PRO	0	-0.023	-0.013	41.724	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.024	-0.004	40.354	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.017	0.003	37.599	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.040	-0.007	35.000	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	ASN	0	0.019	-0.001	30.202	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	183	PHE	0	0.038	0.013	27.073	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.025	0.027	31.496	0.016	0.016	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.038	0.012	33.402	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.865	-0.937	35.161	-0.127	-0.127	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.014	-0.019	29.642	0.003	0.003	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.024	-0.023	33.884	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.026	0.005	35.872	0.004	0.004	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.893	0.950	30.986	0.147	0.147	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.957	-0.959	32.704	-0.145	-0.145	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.008	-0.009	36.151	0.004	0.004	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.034	-0.017	39.456	0.008	0.008	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.073	-0.052	37.268	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.934	0.970	39.531	0.069	0.069	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.032	0.037	39.326	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.873	0.928	36.653	0.088	0.088	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.018	-0.001	37.657	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	TRP	0	0.027	0.033	37.265	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.894	-0.984	39.172	-0.051	-0.051	0.000	0.000	0.000	0.000
200	A	201	ASN	0	-0.043	-0.023	42.081	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.007	-0.023	40.187	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.943	-0.953	41.229	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	204	TRP	0	-0.042	-0.022	34.075	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.005	0.001	40.818	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.950	-0.994	41.351	-0.074	-0.074	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.019	-0.009	43.127	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.989	-0.998	44.314	-0.061	-0.061	0.000	0.000	0.000	0.000
208	A	209	PRO	0	-0.014	-0.015	42.627	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	MET	0	-0.048	-0.017	40.749	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.892	-0.921	43.576	-0.059	-0.059	0.000	0.000	0.000	0.000
211	A	212	ILE	0	0.003	0.005	43.764	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.027	-0.005	43.655	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	214	GLN	0	-0.036	-0.019	41.275	0.008	0.008	0.000	0.000	0.000	0.000
214	A	215	VAL	0	0.005	0.007	43.555	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	TRP	0	-0.011	-0.008	37.781	0.006	0.006	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.947	-0.963	41.583	-0.079	-0.079	0.000	0.000	0.000	0.000
217	A	218	TYR	0	0.020	0.001	35.520	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.032	0.018	35.515	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.918	-0.965	33.210	-0.125	-0.125	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.079	-0.042	35.349	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.004	-0.002	38.174	0.003	0.003	0.000	0.000	0.000	0.000
222	A	223	PRO	0	-0.049	-0.038	40.820	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.906	0.948	39.223	0.100	0.100	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.885	-0.943	42.269	-0.076	-0.076	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.027	-0.016	39.321	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	227	TYR	0	0.017	-0.003	39.775	0.007	0.007	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.037	0.001	38.847	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.002	0.000	35.375	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	TYR	0	-0.027	-0.008	32.319	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	HIS	1	0.858	0.897	28.216	0.155	0.155	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.793	-0.906	25.217	-0.185	-0.185	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.767	-0.879	26.531	-0.150	-0.150	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.031	-0.013	27.996	0.011	0.011	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.894	-0.945	29.663	-0.093	-0.093	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.063	-0.064	26.481	0.005	0.005	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.041	0.009	28.086	0.011	0.011	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.047	-0.014	30.059	0.009	0.009	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.856	0.946	29.444	0.073	0.073	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.042	-0.048	26.480	0.017	0.017	0.000	0.000	0.000	0.000
240	A	241	ILE	0	0.008	0.037	29.345	0.005	0.005	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.910	0.951	32.127	0.040	0.040	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.037	0.013	35.068	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.054	-0.013	34.380	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.929	0.964	37.764	0.036	0.036	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.945	0.971	39.670	0.057	0.057	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.017	0.010	32.378	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.810	0.860	36.688	0.071	0.071	0.000	0.000	0.000	0.000
248	A	249	PHE	0	0.037	0.037	30.923	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.002	-0.020	35.271	0.006	0.006	0.000	0.000	0.000	0.000
250	A	251	MET	0	0.039	0.033	31.301	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.014	-0.007	36.065	0.009	0.009	0.000	0.000	0.000	0.000
252	A	253	PHE	0	0.031	0.003	36.747	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.001	0.013	40.029	0.005	0.005	0.000	0.000	0.000	0.000
254	A	255	GLN	0	0.093	0.028	42.392	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.012	0.016	44.824	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	TYR	0	0.064	0.030	37.353	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	LEU	0	0.068	0.032	41.670	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.037	-0.020	44.195	0.004	0.004	0.000	0.000	0.000	0.000
259	A	260	HIS	0	-0.035	-0.023	44.242	0.003	0.003	0.000	0.000	0.000	0.000
260	A	261	MET	0	-0.007	0.020	39.647	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.995	1.007	43.884	0.077	0.077	0.000	0.000	0.000	0.000
262	A	263	CYS	0	-0.063	-0.046	47.023	0.004	0.004	0.000	0.000	0.000	0.000
263	A	264	LEU	0	-0.012	-0.017	43.685	0.002	0.002	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.904	-0.961	44.843	-0.085	-0.085	0.000	0.000	0.000	0.000
265	A	266	ASN	0	-0.047	-0.018	46.639	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.076	-0.031	49.792	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.021	0.012	48.535	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	MET	0	-0.045	-0.031	45.461	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.004	-0.002	40.935	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.802	0.895	42.579	0.072	0.072	0.000	0.000	0.000	0.000
271	A	272	ILE	0	0.076	0.019	39.549	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.827	-0.872	42.606	-0.078	-0.078	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.916	-0.976	45.513	-0.082	-0.082	0.000	0.000	0.000	0.000
274	A	275	ILE	0	-0.016	-0.006	47.560	0.004	0.004	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.935	-0.984	50.791	-0.058	-0.058	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.009	-0.004	51.207	0.001	0.001	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.030	-0.021	54.091	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.032	0.026	56.239	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	CYS	0	-0.083	-0.039	50.982	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.943	0.976	48.476	0.065	0.065	0.000	0.000	0.000	0.000
281	A	282	VAL	0	-0.009	-0.008	46.672	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.045	0.045	41.826	0.003	0.003	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.012	0.004	44.341	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.083	0.052	38.587	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	286	GLN	0	-0.047	-0.039	39.320	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.013	-0.002	41.164	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.017	-0.005	41.130	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	LYS	1	0.906	0.933	34.861	0.144	0.144	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.027	0.007	38.774	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.047	-0.014	41.071	0.002	0.002	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.061	-0.019	39.108	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	PRO	0	-0.008	0.002	37.360	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.846	-0.940	32.550	-0.193	-0.193	0.000	0.000	0.000	0.000
294	A	295	PRO	0	0.017	0.028	30.941	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.010	0.006	28.773	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	297	SER	0	-0.109	-0.076	29.779	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.016	0.006	31.971	0.007	0.007	0.000	0.000	0.000	0.000
298	A	299	ALA	0	0.013	0.019	27.521	0.006	0.006	0.000	0.000	0.000	0.000
299	A	300	SER	0	-0.013	-0.003	29.583	0.003	0.003	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.908	0.947	31.270	0.147	0.147	0.000	0.000	0.000	0.000
301	A	302	THR	0	-0.045	-0.012	31.556	0.010	0.010	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.950	0.985	32.583	0.119	0.119	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.062	0.039	34.032	0.006	0.006	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.901	0.945	31.941	0.120	0.120	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.008	0.014	29.180	0.001	0.001	0.000	0.000	0.000	0.000
306	A	307	ASN	0	-0.015	-0.022	30.911	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	308	ILE	0	0.071	0.056	27.275	0.005	0.005	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.023	-0.006	29.656	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	310	CYS	0	-0.102	-0.027	29.513	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	311	TYR	0	0.004	0.007	32.376	0.006	0.006	0.000	0.000	0.000	0.000
311	A	312	ILE	0	0.025	-0.005	31.476	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.923	0.970	36.102	0.054	0.054	0.000	0.000	0.000	0.000
313	A	314	GLY	0	0.072	0.025	38.551	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.056	-0.016	39.557	0.002	0.002	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.982	0.993	35.509	0.019	0.019	0.000	0.000	0.000	0.000
316	A	317	GLU	-1	-0.953	-0.979	40.101	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	318	GLY	0	-0.041	-0.019	42.495	0.001	0.001	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.909	0.958	44.177	0.015	0.015	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.029	0.019	43.197	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	321	ARG	1	0.806	0.898	36.404	0.039	0.039	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.003	-0.008	39.201	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	323	ILE	0	-0.013	0.011	32.818	0.002	0.002	0.000	0.000	0.000	0.000
323	A	324	TYR	0	-0.010	-0.009	34.195	0.000	0.000	0.000	0.000	0.000	0.000
324	A	325	ILE	0	0.017	0.025	28.233	0.003	0.003	0.000	0.000	0.000	0.000
325	A	326	TYR	0	-0.015	-0.013	29.767	0.000	0.000	0.000	0.000	0.000	0.000
326	A	327	ASN	0	0.031	0.005	25.381	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.017	0.011	28.337	0.002	0.002	0.000	0.000	0.000	0.000
328	A	329	CYS	0	-0.021	0.001	25.474	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.832	-0.925	28.015	-0.153	-0.153	0.000	0.000	0.000	0.000
330	A	331	HIS	0	0.028	-0.004	27.933	-0.026	-0.026	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.848	-0.932	28.214	-0.158	-0.158	0.000	0.000	0.000	0.000
332	A	333	SER	0	-0.133	-0.071	26.533	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	334	CYS	0	0.010	0.025	23.685	-0.011	-0.011	0.000	0.000	0.000	0.000
334	A	335	TYR	0	0.005	0.019	23.755	-0.020	-0.020	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.858	0.907	24.999	0.164	0.164	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.804	-0.897	19.521	-0.375	-0.375	0.000	0.000	0.000	0.000
337	A	338	VAL	0	-0.032	-0.029	18.309	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	339	ASN	0	-0.065	-0.008	20.598	0.004	0.004	0.000	0.000	0.000	0.000
339	A	340	ALA	0	-0.006	-0.010	22.593	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	341	GLN	0	0.045	0.027	24.413	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	342	ALA	0	0.062	-0.002	25.126	-0.023	-0.023	0.000	0.000	0.000	0.000
342	A	343	ILE	0	0.001	0.011	25.682	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	344	SER	0	-0.009	-0.010	22.495	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	345	TYR	0	-0.049	-0.047	20.533	-0.037	-0.037	0.000	0.000	0.000	0.000
345	A	346	THR	0	0.021	0.005	20.766	-0.034	-0.034	0.000	0.000	0.000	0.000
346	A	347	THR	0	0.024	0.024	20.128	0.005	0.005	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.021	-0.021	17.784	-0.025	-0.025	0.000	0.000	0.000	0.000
348	A	349	VAL	0	0.002	0.003	16.160	-0.080	-0.080	0.000	0.000	0.000	0.000
349	A	350	PRO	0	-0.019	-0.006	15.486	-0.063	-0.063	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.060	0.048	14.663	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	352	MET	0	-0.049	-0.005	10.432	-0.126	-0.126	0.000	0.000	0.000	0.000
352	A	353	ILE	0	0.008	-0.007	10.903	-0.124	-0.124	0.000	0.000	0.000	0.000
353	A	354	GLY	0	0.034	0.023	12.108	0.035	0.035	0.000	0.000	0.000	0.000
354	A	355	ALA	0	0.027	0.005	7.909	0.043	0.043	0.000	0.000	0.000	0.000
355	A	356	LYS	1	0.786	0.876	7.455	0.391	0.391	0.000	0.000	0.000	0.000
356	A	357	LEU	0	-0.005	-0.006	8.081	0.149	0.149	0.000	0.000	0.000	0.000
357	A	358	MET	0	-0.031	-0.008	9.117	0.131	0.131	0.000	0.000	0.000	0.000
358	A	359	LEU	0	-0.047	-0.020	2.965	-0.314	0.204	0.147	-0.152	-0.514	-0.001
359	A	360	GLU	-1	-0.913	-0.958	5.493	0.366	0.366	0.000	0.000	0.000	0.000
360	A	361	GLY	0	-0.045	-0.018	7.795	0.146	0.146	0.000	0.000	0.000	0.000
361	A	362	LYS	1	0.859	0.939	10.351	-0.021	-0.021	0.000	0.000	0.000	0.000
362	A	363	TRP	0	-0.033	-0.029	12.275	-0.024	-0.024	0.000	0.000	0.000	0.000
363	A	364	SER	0	-0.020	-0.022	12.750	-0.025	-0.025	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.053	0.022	14.359	0.007	0.007	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.821	0.933	13.617	-0.179	-0.179	0.000	0.000	0.000	0.000
366	A	367	GLY	0	0.017	-0.011	17.511	0.005	0.005	0.000	0.000	0.000	0.000
367	A	368	VAL	0	-0.037	-0.037	17.807	-0.015	-0.015	0.000	0.000	0.000	0.000
368	A	369	PHE	0	-0.029	-0.007	17.972	0.027	0.027	0.000	0.000	0.000	0.000
369	A	370	ASN	0	0.032	0.019	19.469	-0.018	-0.018	0.000	0.000	0.000	0.000
370	A	371	MET	0	0.017	0.012	18.030	0.008	0.008	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.792	-0.852	20.896	-0.121	-0.121	0.000	0.000	0.000	0.000
372	A	373	GLU	-1	-0.920	-0.949	21.936	-0.063	-0.063	0.000	0.000	0.000	0.000
373	A	374	LEU	0	-0.030	-0.013	17.125	0.020	0.020	0.000	0.000	0.000	0.000
374	A	375	ASP	-1	-0.843	-0.923	19.434	-0.030	-0.030	0.000	0.000	0.000	0.000
375	A	376	PRO	0	0.053	0.027	19.228	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.747	-0.852	20.747	-0.057	-0.057	0.000	0.000	0.000	0.000
377	A	378	PRO	0	0.008	0.011	15.619	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	379	PHE	0	0.039	0.015	16.005	-0.035	-0.035	0.000	0.000	0.000	0.000
379	A	380	MET	0	-0.014	-0.017	17.678	-0.033	-0.033	0.000	0.000	0.000	0.000
380	A	381	ASP	-1	-0.934	-0.956	18.242	-0.080	-0.080	0.000	0.000	0.000	0.000
381	A	382	GLU	-1	-0.862	-0.932	13.146	-0.362	-0.362	0.000	0.000	0.000	0.000
382	A	383	LEU	0	0.013	0.013	16.720	-0.031	-0.031	0.000	0.000	0.000	0.000
383	A	384	ASN	0	-0.039	-0.024	19.457	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	385	LYS	1	0.881	0.938	16.101	0.159	0.159	0.000	0.000	0.000	0.000
385	A	386	GLN	0	-0.032	-0.011	12.158	-0.008	-0.008	0.000	0.000	0.000	0.000
386	A	387	GLY	0	0.003	0.007	17.235	-0.030	-0.030	0.000	0.000	0.000	0.000
387	A	388	LEU	0	-0.044	-0.019	20.096	0.007	0.007	0.000	0.000	0.000	0.000
388	A	389	PRO	0	0.001	0.011	22.419	0.009	0.009	0.000	0.000	0.000	0.000
389	A	390	TRP	0	-0.020	-0.015	23.004	0.008	0.008	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.877	-0.944	26.833	-0.076	-0.076	0.000	0.000	0.000	0.000
391	A	392	VAL	0	-0.053	-0.020	30.033	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.944	0.976	32.501	0.076	0.076	0.000	0.000	0.000	0.000
393	A	394	GLU	-1	-0.815	-0.903	36.198	-0.044	-0.044	0.000	0.000	0.000	0.000
394	A	395	MET	0	-0.036	-0.022	38.754	0.002	0.002	0.000	0.000	0.000	0.000

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