FMO DATABASE

FMODB ID: 7MMNK

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	394
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7036437.742431
FMO2-HF: Nuclear repulsion	6877627.339123
FMO2-HF: Total energy	-158810.403308
FMO2-MP2: Total energy	-159264.534522

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.
-15.293	-14.224	20.124	-10.265	-10.929	-0.075

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 : -0.022 / q_NPA : -0.020

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	-0.010	-0.011	3.792	-0.311	1.749	0.001	-1.030	-1.032	0.004
4	A	5	LEU	0	-0.004	-0.004	6.074	0.214	0.214	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.023	-0.010	9.867	0.039	0.039	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.010	0.003	12.174	0.056	0.056	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.049	0.033	15.766	0.039	0.039	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.002	-0.016	17.267	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.030	0.020	19.715	0.034	0.034	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.005	-0.006	20.657	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.070	0.028	18.186	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.070	0.039	16.585	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.012	0.003	16.145	-0.086	-0.086	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.008	0.014	16.989	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.007	0.010	11.988	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.028	0.014	12.355	-0.150	-0.150	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.000	0.003	12.240	-0.070	-0.070	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.838	0.892	12.844	0.387	0.387	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.014	0.012	8.061	-0.141	-0.141	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.020	-0.005	8.254	-0.222	-0.222	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.065	-0.027	10.306	0.096	0.096	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.015	0.023	7.896	0.237	0.237	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.796	0.891	5.757	1.075	1.075	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.910	-0.960	4.704	-0.351	-0.304	-0.001	-0.007	-0.038	0.000
25	A	26	VAL	0	-0.046	-0.018	3.268	0.966	1.907	0.028	-0.372	-0.598	-0.002
26	A	27	PHE	0	0.021	0.001	1.932	-10.183	-11.266	8.434	-4.027	-3.325	-0.048
27	A	28	SER	0	0.012	0.014	1.985	-3.050	-5.635	8.821	-3.195	-3.041	-0.019
28	A	29	HIS	0	-0.096	-0.064	3.254	1.708	2.006	0.006	0.003	-0.307	0.000
29	A	30	ILE	0	0.043	0.021	5.273	-0.891	-0.977	-0.001	-0.016	0.103	0.000
30	A	31	THR	0	0.000	0.005	8.094	0.362	0.362	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.041	-0.018	11.182	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.044	0.025	14.249	0.096	0.096	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.001	-0.018	16.592	0.022	0.022	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.925	0.932	20.071	0.242	0.242	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.030	-0.016	23.195	0.029	0.029	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.073	0.039	21.619	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.005	-0.001	22.910	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.901	0.925	22.911	0.265	0.265	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.004	0.005	18.804	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.005	-0.004	19.301	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.834	-0.896	21.490	-0.284	-0.284	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.001	0.012	16.777	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.027	0.016	16.778	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.028	-0.020	17.800	0.017	0.017	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.025	-0.024	20.099	0.036	0.036	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.015	0.007	13.735	0.017	0.017	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.812	0.889	16.815	0.399	0.399	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.038	-0.026	17.879	0.032	0.032	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.831	0.929	18.487	0.365	0.365	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.008	0.006	17.426	0.011	0.011	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.000	-0.004	13.084	0.006	0.006	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.029	0.027	11.874	-0.157	-0.157	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.818	-0.896	12.125	-0.437	-0.437	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.017	-0.007	10.549	-0.217	-0.217	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.852	-0.895	11.495	-0.753	-0.753	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.046	-0.035	13.441	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.018	0.005	15.603	0.072	0.072	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.039	-0.026	18.174	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.005	-0.003	18.108	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.803	-0.867	20.931	-0.216	-0.216	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.012	-0.013	20.363	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.756	-0.835	21.597	-0.202	-0.202	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.057	-0.027	23.797	0.019	0.019	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.021	-0.007	21.180	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.885	-0.934	20.704	-0.155	-0.155	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.859	-0.930	20.878	-0.244	-0.244	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.002	0.014	17.130	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.029	-0.018	16.231	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.025	-0.005	16.654	0.009	0.009	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.050	0.021	14.347	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.010	0.003	11.030	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.056	-0.036	11.746	0.045	0.045	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.955	-0.956	13.894	-0.364	-0.364	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.016	0.001	8.764	0.009	0.009	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.788	0.893	8.931	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.000	0.020	5.727	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.003	-0.024	2.287	-0.797	-0.029	2.441	-1.387	-1.821	-0.009
78	A	79	ILE	0	-0.025	-0.004	5.074	0.055	0.131	-0.001	-0.003	-0.072	0.000
79	A	80	VAL	0	-0.010	-0.005	7.296	-0.296	-0.296	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.002	-0.007	8.086	0.067	0.067	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.027	-0.039	12.124	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.041	-0.021	14.447	0.017	0.017	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.014	-0.005	17.635	0.010	0.010	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.020	-0.006	20.468	0.016	0.016	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.095	0.035	23.670	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.070	-0.043	24.792	0.010	0.010	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.042	-0.055	22.368	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.811	-0.889	20.627	-0.262	-0.262	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.012	-0.006	20.603	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.022	-0.023	22.091	0.011	0.011	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.032	0.017	16.149	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.004	0.019	17.215	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.758	-0.861	18.277	-0.083	-0.083	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.011	0.000	17.359	0.022	0.022	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.027	0.007	14.072	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.013	0.015	14.868	0.038	0.038	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.813	0.881	17.392	0.143	0.143	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.043	-0.044	13.426	0.026	0.026	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.044	-0.020	13.691	0.041	0.041	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.029	0.009	8.148	0.055	0.055	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.016	-0.017	8.475	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.002	-0.038	10.597	-0.126	-0.126	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.020	0.018	11.632	0.045	0.045	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.763	-0.841	13.900	-0.321	-0.321	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.003	-0.022	16.985	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.028	-0.002	19.410	0.017	0.017	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.002	0.000	22.220	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.039	0.020	24.548	0.010	0.010	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.805	-0.893	26.083	-0.130	-0.130	0.000	0.000	0.000	0.000
110	A	111	HIS	0	-0.031	-0.004	29.176	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	112	PRO	0	0.028	0.004	30.457	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.928	-0.951	32.570	-0.103	-0.103	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.097	-0.055	34.729	0.009	0.009	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.030	-0.014	34.498	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.794	0.876	33.151	0.102	0.102	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.038	0.040	28.713	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.822	-0.899	29.028	-0.078	-0.078	0.000	0.000	0.000	0.000
118	A	119	TYR	0	0.037	0.012	23.615	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.816	0.920	26.611	0.083	0.083	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.873	-0.951	27.517	-0.088	-0.088	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.050	0.003	21.145	0.010	0.010	0.000	0.000	0.000	0.000
122	A	123	TRP	0	0.027	0.004	23.451	0.008	0.008	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.004	0.018	25.533	0.011	0.011	0.000	0.000	0.000	0.000
124	A	125	PHE	0	0.004	-0.007	21.262	0.006	0.006	0.000	0.000	0.000	0.000
125	A	126	HIS	0	0.029	0.033	22.163	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.853	-0.931	22.371	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.905	0.964	22.704	0.092	0.092	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.021	-0.034	15.347	0.004	0.004	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.797	0.895	18.557	0.028	0.028	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.981	-0.982	20.510	0.024	0.024	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.800	0.903	16.506	0.031	0.031	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.028	0.017	16.723	0.015	0.015	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.051	-0.014	12.950	0.035	0.035	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.028	-0.005	13.028	0.023	0.023	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.019	0.007	13.680	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.041	-0.017	14.219	0.035	0.035	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.006	-0.009	16.485	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.030	0.005	19.524	0.019	0.019	0.000	0.000	0.000	0.000
139	A	140	SER	0	0.008	-0.025	15.763	0.018	0.018	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.031	0.013	17.348	-0.050	-0.050	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.030	-0.030	20.064	0.007	0.007	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.893	-0.936	22.686	-0.161	-0.161	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.006	0.004	22.798	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.069	0.019	20.891	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.018	-0.005	20.505	0.017	0.017	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.012	-0.027	22.459	0.019	0.019	0.000	0.000	0.000	0.000
147	A	148	ASN	0	0.007	-0.011	23.114	0.008	0.008	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.026	0.019	19.857	0.021	0.021	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.004	-0.017	23.233	0.017	0.017	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.034	-0.019	26.461	0.015	0.015	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.041	0.018	24.558	0.011	0.011	0.000	0.000	0.000	0.000
152	A	153	TYR	0	0.013	-0.005	24.472	0.013	0.013	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.008	-0.002	26.796	0.010	0.010	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.028	-0.026	30.083	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.738	0.861	23.411	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	HIS	1	0.738	0.852	25.808	0.020	0.020	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.007	0.006	30.079	0.003	0.003	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.023	-0.011	33.814	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.823	-0.889	35.155	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.880	-0.925	36.126	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.001	0.011	32.136	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.094	-0.085	36.368	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.788	-0.875	38.382	-0.043	-0.043	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.029	0.012	31.862	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.800	-0.873	35.566	-0.064	-0.064	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.029	0.008	29.561	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.022	-0.011	32.381	0.003	0.003	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.806	-0.916	30.619	-0.151	-0.151	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.050	-0.018	32.184	0.009	0.009	0.000	0.000	0.000	0.000
170	A	171	ASN	0	0.105	0.051	31.682	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.015	-0.017	33.153	0.008	0.008	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.058	-0.017	33.829	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.879	-0.940	34.856	-0.107	-0.107	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.019	-0.009	35.034	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	GLY	0	-0.024	-0.011	36.796	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.051	-0.026	36.913	0.008	0.008	0.000	0.000	0.000	0.000
177	A	178	PRO	0	-0.024	-0.023	41.537	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.029	0.009	39.998	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.015	0.008	37.408	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.001	0.012	34.772	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	ASN	0	0.024	0.003	29.853	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	183	PHE	0	0.014	0.013	26.830	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.010	-0.018	31.205	0.013	0.013	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.042	0.018	33.169	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.744	-0.851	35.329	-0.133	-0.133	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.009	-0.001	29.764	0.004	0.004	0.000	0.000	0.000	0.000
187	A	188	ASN	0	0.004	-0.015	33.854	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.040	0.019	35.989	0.005	0.005	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.836	0.892	31.727	0.142	0.142	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.867	-0.907	33.616	-0.132	-0.132	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.020	-0.004	36.146	0.005	0.005	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.047	-0.033	39.730	0.007	0.007	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.071	-0.040	37.096	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.814	0.883	39.361	0.068	0.068	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.039	0.039	39.321	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.788	0.871	36.180	0.087	0.087	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.074	-0.053	37.329	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	TRP	0	0.014	0.019	37.089	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.830	-0.937	39.061	-0.047	-0.047	0.000	0.000	0.000	0.000
200	A	201	ASN	0	-0.063	-0.043	41.804	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.006	0.006	40.929	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.918	-0.950	40.971	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	204	TRP	0	-0.031	-0.019	33.772	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.011	0.003	40.892	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.817	-0.889	41.001	-0.075	-0.075	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.019	-0.015	43.084	0.003	0.003	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.936	-0.976	44.476	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	209	PRO	0	-0.028	-0.015	42.519	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	MET	0	-0.041	-0.004	40.330	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.897	-0.922	43.159	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	212	ILE	0	0.003	0.008	43.664	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.045	-0.008	43.126	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	214	GLN	0	-0.042	-0.016	40.442	0.008	0.008	0.000	0.000	0.000	0.000
214	A	215	VAL	0	0.001	-0.005	42.878	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	TRP	0	-0.025	-0.014	37.414	0.006	0.006	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.915	-0.969	41.182	-0.068	-0.068	0.000	0.000	0.000	0.000
217	A	218	TYR	0	0.028	0.016	34.765	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.011	-0.002	34.898	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.903	-0.968	32.592	-0.108	-0.108	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.030	-0.005	34.754	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.008	0.026	37.849	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	PRO	0	-0.005	-0.017	40.425	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.801	0.892	38.804	0.082	0.082	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.820	-0.906	41.930	-0.069	-0.069	0.000	0.000	0.000	0.000
225	A	226	SER	0	0.024	0.011	38.896	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	227	TYR	0	-0.027	-0.032	39.399	0.006	0.006	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.031	0.000	38.501	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.005	-0.008	35.275	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	TYR	0	-0.014	-0.004	31.766	0.005	0.005	0.000	0.000	0.000	0.000
230	A	231	HIS	1	0.860	0.903	27.772	0.145	0.145	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.784	-0.899	25.697	-0.166	-0.166	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.766	-0.857	26.270	-0.139	-0.139	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.015	-0.005	27.773	0.011	0.011	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.860	-0.936	29.465	-0.094	-0.094	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.068	-0.049	26.473	0.003	0.003	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.032	0.005	27.300	0.012	0.012	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.014	-0.001	29.897	0.008	0.008	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.840	0.951	29.452	0.074	0.074	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.055	-0.037	26.370	0.017	0.017	0.000	0.000	0.000	0.000
240	A	241	ILE	0	0.005	0.007	28.953	0.007	0.007	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.826	0.914	31.839	0.032	0.032	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.095	0.036	34.958	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.075	-0.023	34.154	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.882	0.942	37.634	0.027	0.027	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.795	0.887	39.379	0.052	0.052	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.009	0.007	31.859	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.849	0.897	36.169	0.062	0.062	0.000	0.000	0.000	0.000
248	A	249	PHE	0	0.030	0.022	30.439	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.005	-0.009	34.802	0.005	0.005	0.000	0.000	0.000	0.000
250	A	251	MET	0	0.018	0.031	32.133	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.026	-0.008	35.572	0.008	0.008	0.000	0.000	0.000	0.000
252	A	253	PHE	0	0.021	0.008	35.866	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.024	0.016	39.477	0.006	0.006	0.000	0.000	0.000	0.000
254	A	255	GLN	0	0.054	0.009	41.729	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.018	0.018	43.976	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.017	-0.011	36.524	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	LEU	0	0.055	0.031	41.183	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.022	-0.017	43.775	0.003	0.003	0.000	0.000	0.000	0.000
259	A	260	HIS	0	-0.036	-0.023	43.763	0.003	0.003	0.000	0.000	0.000	0.000
260	A	261	MET	0	-0.009	0.018	39.762	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.880	0.915	43.575	0.076	0.076	0.000	0.000	0.000	0.000
262	A	263	CYS	0	-0.063	-0.042	46.815	0.004	0.004	0.000	0.000	0.000	0.000
263	A	264	LEU	0	-0.008	-0.017	43.196	0.002	0.002	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.823	-0.878	45.249	-0.081	-0.081	0.000	0.000	0.000	0.000
265	A	266	ASN	0	-0.027	-0.017	46.728	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.074	-0.028	49.255	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.009	0.011	48.338	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	MET	0	-0.035	-0.027	45.709	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.016	-0.003	40.700	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.827	0.887	42.847	0.072	0.072	0.000	0.000	0.000	0.000
271	A	272	ILE	0	0.042	0.010	39.638	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.833	-0.872	42.554	-0.080	-0.080	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.920	-0.979	45.695	-0.081	-0.081	0.000	0.000	0.000	0.000
274	A	275	ILE	0	-0.033	-0.016	48.068	0.004	0.004	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.875	-0.934	50.994	-0.062	-0.062	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.003	-0.004	52.041	0.002	0.002	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.029	-0.024	54.607	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.025	0.024	56.606	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	CYS	0	-0.059	-0.020	51.366	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.888	0.933	49.004	0.068	0.068	0.000	0.000	0.000	0.000
281	A	282	VAL	0	-0.008	-0.009	47.264	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.046	0.046	42.301	0.003	0.003	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.005	-0.002	44.614	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.036	0.030	39.428	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	286	GLN	0	-0.038	-0.033	39.603	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	287	VAL	0	0.002	0.010	41.442	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.014	0.010	41.230	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	289	LYS	1	0.792	0.873	35.793	0.137	0.137	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.024	0.002	38.436	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.060	-0.018	41.067	0.003	0.003	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.045	-0.015	38.882	0.002	0.002	0.000	0.000	0.000	0.000
292	A	293	PRO	0	-0.027	-0.006	37.155	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.789	-0.907	32.013	-0.197	-0.197	0.000	0.000	0.000	0.000
294	A	295	PRO	0	0.030	0.025	30.487	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.040	-0.014	28.292	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	297	SER	0	-0.086	-0.065	29.609	0.000	0.000	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.013	0.007	31.779	0.008	0.008	0.000	0.000	0.000	0.000
298	A	299	ALA	0	-0.018	0.010	27.049	0.005	0.005	0.000	0.000	0.000	0.000
299	A	300	SER	0	-0.018	-0.004	29.168	0.002	0.002	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.896	0.949	30.742	0.143	0.143	0.000	0.000	0.000	0.000
301	A	302	THR	0	-0.037	-0.023	31.134	0.010	0.010	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.826	0.905	32.003	0.117	0.117	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.038	0.024	34.006	0.003	0.003	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.841	0.899	31.571	0.108	0.108	0.000	0.000	0.000	0.000
305	A	306	THR	0	0.000	0.003	28.322	0.002	0.002	0.000	0.000	0.000	0.000
306	A	307	ASN	0	-0.031	-0.029	30.954	0.002	0.002	0.000	0.000	0.000	0.000
307	A	308	ILE	0	0.042	0.031	26.549	0.002	0.002	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.019	-0.006	28.944	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	310	CYS	0	-0.085	-0.013	29.293	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	311	TYR	0	0.032	0.022	32.024	0.006	0.006	0.000	0.000	0.000	0.000
311	A	312	ILE	0	0.001	-0.007	31.138	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.858	0.920	35.861	0.046	0.046	0.000	0.000	0.000	0.000
313	A	314	GLY	0	0.065	0.032	38.337	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.043	-0.007	39.583	0.001	0.001	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.882	0.932	35.853	0.002	0.002	0.000	0.000	0.000	0.000
316	A	317	GLU	-1	-0.881	-0.934	39.766	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	318	GLY	0	-0.019	-0.014	42.593	0.001	0.001	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.813	0.905	43.372	0.002	0.002	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.025	0.012	43.145	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	321	ARG	1	0.756	0.845	36.861	0.023	0.023	0.000	0.000	0.000	0.000
321	A	322	THR	0	0.012	-0.006	39.271	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	323	ILE	0	-0.018	0.006	32.787	0.002	0.002	0.000	0.000	0.000	0.000
323	A	324	TYR	0	-0.008	-0.008	33.499	0.000	0.000	0.000	0.000	0.000	0.000
324	A	325	ILE	0	-0.001	0.020	27.997	0.002	0.002	0.000	0.000	0.000	0.000
325	A	326	TYR	0	-0.023	-0.021	29.461	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	327	ASN	0	0.036	-0.001	25.504	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.028	0.001	27.926	0.002	0.002	0.000	0.000	0.000	0.000
328	A	329	CYS	0	-0.003	0.016	25.202	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.776	-0.866	27.132	-0.133	-0.133	0.000	0.000	0.000	0.000
330	A	331	HIS	0	0.056	0.029	27.580	-0.026	-0.026	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.761	-0.871	27.861	-0.145	-0.145	0.000	0.000	0.000	0.000
332	A	333	SER	0	-0.099	-0.055	26.051	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	334	CYS	0	-0.031	0.010	23.458	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	335	TYR	0	-0.032	-0.010	23.295	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.842	0.884	24.631	0.147	0.147	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.758	-0.840	18.860	-0.354	-0.354	0.000	0.000	0.000	0.000
337	A	338	VAL	0	-0.019	-0.025	17.791	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	339	ASN	0	-0.063	-0.012	20.307	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	ALA	0	0.008	-0.002	22.403	0.000	0.000	0.000	0.000	0.000	0.000
340	A	341	GLN	0	0.046	0.025	24.194	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	342	ALA	0	0.066	-0.008	25.048	-0.021	-0.021	0.000	0.000	0.000	0.000
342	A	343	ILE	0	-0.001	0.011	25.042	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	344	SER	0	-0.033	-0.020	21.997	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	345	TYR	0	-0.062	-0.063	19.854	-0.034	-0.034	0.000	0.000	0.000	0.000
345	A	346	THR	0	0.025	0.000	20.353	-0.031	-0.031	0.000	0.000	0.000	0.000
346	A	347	THR	0	0.006	-0.005	20.238	0.001	0.001	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.033	0.008	17.269	-0.021	-0.021	0.000	0.000	0.000	0.000
348	A	349	VAL	0	-0.002	-0.003	15.568	-0.077	-0.077	0.000	0.000	0.000	0.000
349	A	350	PRO	0	-0.008	-0.008	15.019	-0.048	-0.048	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.023	0.027	14.607	-0.016	-0.016	0.000	0.000	0.000	0.000
351	A	352	MET	0	-0.030	0.004	9.978	-0.117	-0.117	0.000	0.000	0.000	0.000
352	A	353	ILE	0	0.010	0.002	10.302	-0.100	-0.100	0.000	0.000	0.000	0.000
353	A	354	GLY	0	0.028	0.015	11.564	0.035	0.035	0.000	0.000	0.000	0.000
354	A	355	ALA	0	0.032	0.004	7.754	0.053	0.053	0.000	0.000	0.000	0.000
355	A	356	LYS	1	0.783	0.878	7.040	0.276	0.276	0.000	0.000	0.000	0.000
356	A	357	LEU	0	-0.022	-0.015	7.932	0.207	0.207	0.000	0.000	0.000	0.000
357	A	358	MET	0	-0.026	-0.005	9.008	0.116	0.116	0.000	0.000	0.000	0.000
358	A	359	LEU	0	-0.037	-0.010	2.724	-0.406	0.227	0.396	-0.231	-0.798	-0.001
359	A	360	GLU	-1	-0.829	-0.889	5.859	0.557	0.557	0.000	0.000	0.000	0.000
360	A	361	GLY	0	-0.046	-0.019	8.050	0.084	0.084	0.000	0.000	0.000	0.000
361	A	362	LYS	1	0.805	0.881	10.435	-0.293	-0.293	0.000	0.000	0.000	0.000
362	A	363	TRP	0	-0.047	-0.030	12.307	-0.038	-0.038	0.000	0.000	0.000	0.000
363	A	364	SER	0	0.000	-0.007	12.577	-0.032	-0.032	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.057	0.021	14.308	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.803	0.906	13.657	-0.134	-0.134	0.000	0.000	0.000	0.000
366	A	367	GLY	0	0.021	0.001	17.862	0.005	0.005	0.000	0.000	0.000	0.000
367	A	368	VAL	0	-0.040	-0.022	18.053	-0.017	-0.017	0.000	0.000	0.000	0.000
368	A	369	PHE	0	-0.029	0.001	17.902	0.024	0.024	0.000	0.000	0.000	0.000
369	A	370	ASN	0	0.029	0.007	19.814	-0.017	-0.017	0.000	0.000	0.000	0.000
370	A	371	MET	0	0.006	0.021	17.471	0.007	0.007	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.771	-0.847	20.692	-0.102	-0.102	0.000	0.000	0.000	0.000
372	A	373	GLU	-1	-0.896	-0.946	21.841	-0.057	-0.057	0.000	0.000	0.000	0.000
373	A	374	LEU	0	-0.029	-0.003	16.954	0.020	0.020	0.000	0.000	0.000	0.000
374	A	375	ASP	-1	-0.806	-0.892	19.388	0.006	0.006	0.000	0.000	0.000	0.000
375	A	376	PRO	0	0.057	0.029	19.264	-0.013	-0.013	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.747	-0.851	20.663	-0.025	-0.025	0.000	0.000	0.000	0.000
377	A	378	PRO	0	0.018	0.001	15.868	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	379	PHE	0	0.042	0.017	15.443	-0.028	-0.028	0.000	0.000	0.000	0.000
379	A	380	MET	0	-0.008	0.001	17.569	-0.033	-0.033	0.000	0.000	0.000	0.000
380	A	381	ASP	-1	-0.874	-0.931	18.770	-0.027	-0.027	0.000	0.000	0.000	0.000
381	A	382	GLU	-1	-0.834	-0.885	12.915	-0.236	-0.236	0.000	0.000	0.000	0.000
382	A	383	LEU	0	0.009	0.005	16.656	-0.028	-0.028	0.000	0.000	0.000	0.000
383	A	384	ASN	0	0.004	-0.012	19.264	-0.019	-0.019	0.000	0.000	0.000	0.000
384	A	385	LYS	1	0.757	0.864	15.888	0.105	0.105	0.000	0.000	0.000	0.000
385	A	386	GLN	0	-0.031	-0.022	11.707	-0.039	-0.039	0.000	0.000	0.000	0.000
386	A	387	GLY	0	0.003	0.006	16.751	-0.043	-0.043	0.000	0.000	0.000	0.000
387	A	388	LEU	0	-0.071	-0.023	19.905	0.009	0.009	0.000	0.000	0.000	0.000
388	A	389	PRO	0	0.022	0.016	22.195	0.011	0.011	0.000	0.000	0.000	0.000
389	A	390	TRP	0	-0.042	-0.024	22.562	0.004	0.004	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.881	-0.933	26.770	-0.049	-0.049	0.000	0.000	0.000	0.000
391	A	392	VAL	0	-0.059	-0.044	29.846	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.976	0.992	32.359	0.062	0.062	0.000	0.000	0.000	0.000
393	A	394	GLU	-1	-0.771	-0.856	35.952	-0.029	-0.029	0.000	0.000	0.000	0.000
394	A	395	MET	0	-0.045	-0.015	38.221	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)