FMO DATABASE

FMODB ID: 3798L

Calculation Name: 5GJ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GJ7

Chain ID: A

ChEMBL ID:

UniProt ID: C8WV06

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	388
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6458508.415249
FMO2-HF: Nuclear repulsion	6308292.042267
FMO2-HF: Total energy	-150216.372982
FMO2-MP2: Total energy	-150656.318236

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:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
-12.152	-7.621	6.891	-5.304	-6.119	-0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : -0.018

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	0	ALA	0	0.000	-0.007	2.879	-0.257	2.082	0.050	-1.210	-1.180	0.000
4	A	1	MET	0	-0.055	-0.021	3.996	-0.844	-0.672	0.001	-0.073	-0.100	0.000
5	A	2	TYR	0	0.060	0.041	6.691	0.398	0.398	0.000	0.000	0.000	0.000
6	A	3	ASP	-1	-0.807	-0.888	7.874	-0.708	-0.708	0.000	0.000	0.000	0.000
7	A	4	ILE	0	-0.057	-0.014	8.581	0.194	0.194	0.000	0.000	0.000	0.000
8	A	5	TYR	0	-0.024	-0.030	5.456	0.350	0.350	0.000	0.000	0.000	0.000
9	A	6	GLY	0	0.012	0.023	8.288	0.166	0.166	0.000	0.000	0.000	0.000
10	A	7	GLU	-1	-0.852	-0.956	8.499	-1.100	-1.100	0.000	0.000	0.000	0.000
11	A	8	ALA	0	-0.103	-0.058	10.694	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	9	ALA	0	0.013	0.008	6.544	0.100	0.100	0.000	0.000	0.000	0.000
13	A	10	LEU	0	-0.021	0.012	6.330	0.124	0.124	0.000	0.000	0.000	0.000
14	A	11	PRO	0	0.033	0.025	6.786	0.270	0.270	0.000	0.000	0.000	0.000
15	A	12	ALA	0	0.007	-0.016	9.826	-0.108	-0.108	0.000	0.000	0.000	0.000
16	A	13	ASP	-1	-0.837	-0.931	11.085	-0.803	-0.803	0.000	0.000	0.000	0.000
17	A	14	VAL	0	0.013	0.017	8.042	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	15	ARG	1	0.913	0.965	11.316	0.647	0.647	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.844	-0.906	13.364	-0.366	-0.366	0.000	0.000	0.000	0.000
20	A	17	ARG	1	0.804	0.877	11.149	0.914	0.914	0.000	0.000	0.000	0.000
21	A	18	LEU	0	-0.004	-0.014	9.754	0.021	0.021	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.801	0.907	14.363	0.428	0.428	0.000	0.000	0.000	0.000
23	A	20	ILE	0	0.014	0.016	17.826	0.044	0.044	0.000	0.000	0.000	0.000
24	A	21	THR	0	-0.005	-0.023	14.873	0.038	0.038	0.000	0.000	0.000	0.000
25	A	22	ARG	1	0.870	0.936	13.288	0.755	0.755	0.000	0.000	0.000	0.000
26	A	23	ASP	-1	-0.896	-0.938	18.372	-0.304	-0.304	0.000	0.000	0.000	0.000
27	A	24	LEU	0	-0.046	-0.025	20.388	0.026	0.026	0.000	0.000	0.000	0.000
28	A	25	ALA	0	-0.022	-0.006	19.214	0.028	0.028	0.000	0.000	0.000	0.000
29	A	26	GLN	0	-0.029	-0.013	21.344	0.010	0.010	0.000	0.000	0.000	0.000
30	A	27	ALA	0	0.063	0.032	23.747	0.025	0.025	0.000	0.000	0.000	0.000
31	A	28	PHE	0	-0.046	-0.042	21.996	0.015	0.015	0.000	0.000	0.000	0.000
32	A	29	HIS	0	-0.009	-0.007	24.167	0.014	0.014	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.971	-0.989	26.028	-0.187	-0.187	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.853	0.919	28.934	0.212	0.212	0.000	0.000	0.000	0.000
35	A	32	ALA	0	-0.010	0.013	27.414	0.011	0.011	0.000	0.000	0.000	0.000
36	A	33	PRO	0	-0.072	-0.036	29.559	0.011	0.011	0.000	0.000	0.000	0.000
37	A	34	GLU	-1	-0.879	-0.950	32.509	-0.125	-0.125	0.000	0.000	0.000	0.000
38	A	35	HIS	0	0.030	0.025	31.515	0.000	0.000	0.000	0.000	0.000	0.000
39	A	36	ASP	-1	-0.812	-0.885	31.261	-0.114	-0.114	0.000	0.000	0.000	0.000
40	A	37	ARG	1	0.864	0.930	33.130	0.099	0.099	0.000	0.000	0.000	0.000
41	A	38	ALA	0	-0.020	-0.020	36.718	0.007	0.007	0.000	0.000	0.000	0.000
42	A	39	GLY	0	-0.057	-0.017	35.020	0.005	0.005	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.878	-0.939	35.814	-0.119	-0.119	0.000	0.000	0.000	0.000
44	A	41	PHE	0	0.010	-0.003	30.007	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	42	PRO	0	0.006	0.019	28.915	0.002	0.002	0.000	0.000	0.000	0.000
46	A	43	PHE	0	-0.007	-0.038	30.372	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.878	-0.930	31.589	-0.166	-0.166	0.000	0.000	0.000	0.000
48	A	45	ASN	0	0.009	0.007	26.641	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	46	ILE	0	-0.045	-0.022	26.713	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.901	-0.956	27.941	-0.179	-0.179	0.000	0.000	0.000	0.000
51	A	48	ASP	-1	-0.784	-0.884	26.442	-0.224	-0.224	0.000	0.000	0.000	0.000
52	A	49	LEU	0	-0.056	-0.034	21.773	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	50	LYS	1	0.879	0.939	24.266	0.156	0.156	0.000	0.000	0.000	0.000
54	A	51	ALA	0	-0.002	0.016	26.474	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	52	SER	0	-0.044	-0.031	22.543	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	53	GLY	0	-0.018	-0.010	22.633	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	54	TYR	0	-0.021	-0.040	16.137	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	55	VAL	0	0.006	0.002	19.760	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	56	ARG	1	0.982	1.001	21.551	0.287	0.287	0.000	0.000	0.000	0.000
60	A	57	TRP	0	0.009	0.005	15.223	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	58	THR	0	-0.052	-0.042	15.281	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	59	VAL	0	0.042	0.035	17.462	0.021	0.021	0.000	0.000	0.000	0.000
63	A	60	PRO	0	0.020	-0.003	18.973	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	61	VAL	0	0.039	0.020	17.150	0.017	0.017	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.963	-0.975	20.055	-0.135	-0.135	0.000	0.000	0.000	0.000
66	A	63	TYR	0	-0.028	-0.022	23.244	0.020	0.020	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.006	0.007	23.421	0.006	0.006	0.000	0.000	0.000	0.000
68	A	65	GLY	0	-0.008	-0.007	20.678	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	66	LEU	0	-0.065	-0.036	15.839	0.005	0.005	0.000	0.000	0.000	0.000
70	A	67	GLY	0	-0.024	-0.002	15.265	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	68	LEU	0	-0.022	-0.004	11.546	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	69	SER	0	0.036	0.027	7.218	0.170	0.170	0.000	0.000	0.000	0.000
73	A	70	LEU	0	0.034	-0.003	10.367	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.827	-0.932	3.035	-9.801	-6.392	0.256	-2.095	-1.570	-0.019
75	A	72	GLU	-1	-0.719	-0.855	7.586	-1.350	-1.350	0.000	0.000	0.000	0.000
76	A	73	MET	0	0.006	0.019	8.795	0.148	0.148	0.000	0.000	0.000	0.000
77	A	74	LEU	0	-0.059	-0.034	9.533	0.094	0.094	0.000	0.000	0.000	0.000
78	A	75	MET	0	-0.015	0.011	6.671	-0.264	-0.264	0.000	0.000	0.000	0.000
79	A	76	HIS	0	0.000	-0.002	9.818	0.163	0.163	0.000	0.000	0.000	0.000
80	A	77	GLN	0	0.019	0.027	13.316	0.083	0.083	0.000	0.000	0.000	0.000
81	A	78	GLU	-1	-0.791	-0.861	10.730	-0.757	-0.757	0.000	0.000	0.000	0.000
82	A	79	VAL	0	-0.022	-0.019	12.718	0.065	0.065	0.000	0.000	0.000	0.000
83	A	80	LEU	0	-0.002	-0.008	15.209	0.074	0.074	0.000	0.000	0.000	0.000
84	A	81	ALA	0	-0.029	-0.024	17.491	0.047	0.047	0.000	0.000	0.000	0.000
85	A	82	LYS	1	0.790	0.905	15.729	0.495	0.495	0.000	0.000	0.000	0.000
86	A	83	GLY	0	-0.019	0.004	19.279	0.029	0.029	0.000	0.000	0.000	0.000
87	A	84	ASP	-1	-0.809	-0.919	21.908	-0.173	-0.173	0.000	0.000	0.000	0.000
88	A	85	GLY	0	0.024	0.014	21.872	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	86	SER	0	0.039	0.010	22.957	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	87	THR	0	-0.003	-0.010	23.729	0.006	0.006	0.000	0.000	0.000	0.000
91	A	88	ALA	0	-0.011	0.025	19.181	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	89	LEU	0	0.013	-0.008	20.802	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	90	ALA	0	-0.015	-0.007	21.996	0.005	0.005	0.000	0.000	0.000	0.000
94	A	91	ILE	0	0.034	0.015	20.582	0.007	0.007	0.000	0.000	0.000	0.000
95	A	92	GLY	0	0.010	0.002	19.256	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	93	TRP	0	-0.019	-0.020	20.103	0.001	0.001	0.000	0.000	0.000	0.000
97	A	94	HIS	0	0.030	0.034	22.507	0.025	0.025	0.000	0.000	0.000	0.000
98	A	95	VAL	0	0.016	0.007	17.791	0.006	0.006	0.000	0.000	0.000	0.000
99	A	96	GLY	0	0.045	0.018	17.966	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	97	ILE	0	-0.041	-0.014	19.005	0.016	0.016	0.000	0.000	0.000	0.000
101	A	98	LEU	0	0.017	0.006	20.964	0.019	0.019	0.000	0.000	0.000	0.000
102	A	99	LEU	0	-0.005	0.009	13.605	0.009	0.009	0.000	0.000	0.000	0.000
103	A	100	HIS	1	0.857	0.899	18.209	0.144	0.144	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.037	-0.006	20.333	0.021	0.021	0.000	0.000	0.000	0.000
105	A	102	ARG	1	0.776	0.886	13.707	0.442	0.442	0.000	0.000	0.000	0.000
106	A	103	GLU	-1	-0.846	-0.911	16.172	-0.246	-0.246	0.000	0.000	0.000	0.000
107	A	104	THR	0	-0.045	-0.032	19.361	0.028	0.028	0.000	0.000	0.000	0.000
108	A	105	GLY	0	-0.029	-0.016	22.814	0.017	0.017	0.000	0.000	0.000	0.000
109	A	106	ALA	0	-0.016	-0.017	25.390	0.012	0.012	0.000	0.000	0.000	0.000
110	A	107	PHE	0	-0.005	-0.003	27.332	0.005	0.005	0.000	0.000	0.000	0.000
111	A	108	PRO	0	0.071	0.034	29.250	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	109	ASP	-1	-0.837	-0.915	29.413	-0.089	-0.089	0.000	0.000	0.000	0.000
113	A	110	GLU	-1	-0.869	-0.937	30.532	-0.097	-0.097	0.000	0.000	0.000	0.000
114	A	111	LEU	0	0.011	0.021	32.070	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	112	PHE	0	-0.006	-0.015	22.597	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	113	ARG	1	0.968	0.994	28.131	0.093	0.093	0.000	0.000	0.000	0.000
117	A	114	MET	0	-0.003	0.015	29.600	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	115	VAL	0	0.027	0.007	27.514	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	116	CYS	0	-0.025	-0.003	24.988	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.937	-0.968	26.933	-0.138	-0.138	0.000	0.000	0.000	0.000
121	A	118	SER	0	0.011	0.009	29.576	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	119	VAL	0	-0.037	-0.014	24.245	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	120	VAL	0	-0.067	-0.052	24.335	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	121	LYS	1	0.883	0.932	26.751	0.129	0.129	0.000	0.000	0.000	0.000
125	A	122	GLU	-1	-0.947	-0.965	30.369	-0.125	-0.125	0.000	0.000	0.000	0.000
126	A	123	GLY	0	0.017	0.027	27.637	0.000	0.000	0.000	0.000	0.000	0.000
127	A	124	ALA	0	-0.026	-0.006	28.685	0.001	0.001	0.000	0.000	0.000	0.000
128	A	125	LEU	0	-0.005	-0.009	25.947	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	126	ILE	0	-0.009	-0.018	25.787	0.018	0.018	0.000	0.000	0.000	0.000
130	A	127	ASN	0	0.064	0.023	26.523	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	128	SER	0	-0.029	-0.007	27.617	0.013	0.013	0.000	0.000	0.000	0.000
132	A	129	CYS	0	-0.026	-0.014	29.202	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	130	ALA	0	0.031	0.012	31.642	0.006	0.006	0.000	0.000	0.000	0.000
134	A	131	THR	0	0.006	0.005	31.530	0.005	0.005	0.000	0.000	0.000	0.000
135	A	132	GLU	-1	-0.697	-0.829	34.344	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	133	PRO	0	0.005	0.015	37.955	0.003	0.003	0.000	0.000	0.000	0.000
137	A	144	PRO	0	-0.044	-0.041	37.999	0.000	0.000	0.000	0.000	0.000	0.000
138	A	145	GLU	-1	-0.938	-0.963	40.463	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	146	THR	0	-0.057	-0.042	40.263	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	147	THR	0	-0.037	-0.008	42.423	0.002	0.002	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.025	-0.019	42.450	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	149	VAL	0	0.021	0.011	44.536	0.003	0.003	0.000	0.000	0.000	0.000
143	A	150	LYS	1	0.906	0.972	45.830	0.038	0.038	0.000	0.000	0.000	0.000
144	A	151	VAL	0	-0.013	-0.012	48.048	0.002	0.002	0.000	0.000	0.000	0.000
145	A	152	PRO	0	-0.012	-0.033	49.217	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	153	GLY	0	0.027	0.019	48.040	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	154	GLY	0	-0.002	-0.002	44.883	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	155	TYR	0	0.008	0.002	43.072	0.005	0.005	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.889	0.952	44.971	0.046	0.046	0.000	0.000	0.000	0.000
150	A	157	ILE	0	0.006	0.000	40.188	0.002	0.002	0.000	0.000	0.000	0.000
151	A	158	THR	0	0.004	-0.005	44.083	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	159	GLY	0	0.022	0.009	42.857	0.002	0.002	0.000	0.000	0.000	0.000
153	A	160	ARG	1	0.802	0.899	40.851	0.058	0.058	0.000	0.000	0.000	0.000
154	A	161	LYS	1	0.762	0.896	35.553	0.063	0.063	0.000	0.000	0.000	0.000
155	A	162	THR	0	-0.037	-0.026	34.847	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	163	PHE	0	-0.017	-0.005	31.021	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	164	SER	0	0.078	0.035	30.665	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	165	THR	0	-0.003	-0.008	26.753	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	166	LEU	0	0.043	0.016	26.007	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	167	SER	0	-0.024	-0.022	29.409	0.001	0.001	0.000	0.000	0.000	0.000
161	A	168	PRO	0	0.020	0.017	32.562	0.003	0.003	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.003	0.000	30.579	0.003	0.003	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.099	-0.028	29.012	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	171	THR	0	0.025	0.012	31.587	0.004	0.004	0.000	0.000	0.000	0.000
165	A	172	TRP	0	-0.013	-0.030	30.360	0.016	0.016	0.000	0.000	0.000	0.000
166	A	173	ILE	0	0.028	-0.004	31.362	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	174	MET	0	-0.059	-0.001	27.543	0.002	0.002	0.000	0.000	0.000	0.000
168	A	175	VAL	0	0.033	0.022	32.302	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	176	THR	0	0.005	-0.005	33.513	0.002	0.002	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.022	0.000	36.186	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	178	THR	0	0.016	0.012	39.849	0.001	0.001	0.000	0.000	0.000	0.000
172	A	179	VAL	0	0.011	0.002	42.196	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	180	ALA	0	-0.003	-0.005	44.633	0.003	0.003	0.000	0.000	0.000	0.000
174	A	181	ASP	-1	-0.930	-0.977	48.211	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	182	GLU	-1	-0.977	-0.994	45.713	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.969	-0.973	45.845	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	184	VAL	0	-0.026	0.007	41.558	0.001	0.001	0.000	0.000	0.000	0.000
178	A	185	VAL	0	0.004	-0.001	36.835	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	186	GLY	0	0.006	0.000	37.654	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	GLN	0	-0.033	-0.022	30.050	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	188	PHE	0	0.031	0.006	35.331	0.001	0.001	0.000	0.000	0.000	0.000
182	A	189	LEU	0	-0.016	-0.003	31.618	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	190	VAL	0	0.027	0.009	35.029	0.004	0.004	0.000	0.000	0.000	0.000
184	A	191	ARG	1	0.850	0.909	35.631	0.074	0.074	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.957	0.981	35.130	0.113	0.113	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.985	-1.001	37.169	-0.084	-0.084	0.000	0.000	0.000	0.000
187	A	194	ASP	-1	-0.824	-0.889	40.288	-0.072	-0.072	0.000	0.000	0.000	0.000
188	A	195	VAL	0	-0.088	-0.042	38.274	0.004	0.004	0.000	0.000	0.000	0.000
189	A	196	GLU	-1	-0.943	-0.964	41.534	-0.064	-0.064	0.000	0.000	0.000	0.000
190	A	197	ILE	0	-0.021	-0.013	36.765	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	198	VAL	0	-0.024	-0.015	39.782	0.003	0.003	0.000	0.000	0.000	0.000
192	A	199	GLU	-1	-0.894	-0.940	39.211	-0.087	-0.087	0.000	0.000	0.000	0.000
193	A	200	THR	0	-0.073	-0.041	38.041	0.005	0.005	0.000	0.000	0.000	0.000
194	A	201	TRP	0	-0.037	-0.019	39.754	0.000	0.000	0.000	0.000	0.000	0.000
195	A	202	ASP	-1	-0.831	-0.903	37.024	-0.081	-0.081	0.000	0.000	0.000	0.000
196	A	203	THR	0	-0.039	-0.050	32.302	0.005	0.005	0.000	0.000	0.000	0.000
197	A	204	LEU	0	-0.057	-0.025	31.613	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	205	GLY	0	0.057	0.004	29.990	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	206	MET	0	-0.103	-0.049	23.126	0.000	0.000	0.000	0.000	0.000	0.000
200	A	207	ARG	1	0.843	0.929	28.783	0.099	0.099	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.022	0.041	29.695	0.004	0.004	0.000	0.000	0.000	0.000
202	A	209	THR	0	-0.002	-0.017	27.646	0.000	0.000	0.000	0.000	0.000	0.000
203	A	210	GLY	0	0.026	0.033	30.878	0.006	0.006	0.000	0.000	0.000	0.000
204	A	211	SER	0	-0.032	-0.026	32.118	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	212	HIS	0	-0.016	-0.007	33.861	0.009	0.009	0.000	0.000	0.000	0.000
206	A	213	ASP	-1	-0.758	-0.861	35.422	-0.070	-0.070	0.000	0.000	0.000	0.000
207	A	214	ILE	0	-0.054	-0.019	35.586	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	215	VAL	0	0.008	-0.013	38.582	0.005	0.005	0.000	0.000	0.000	0.000
209	A	216	LEU	0	0.000	0.009	39.078	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	217	LYS	1	0.971	0.965	43.221	0.057	0.057	0.000	0.000	0.000	0.000
211	A	218	ASP	-1	-0.873	-0.925	46.898	-0.048	-0.048	0.000	0.000	0.000	0.000
212	A	219	VAL	0	0.014	0.018	41.304	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	220	PHE	0	-0.007	0.001	44.364	0.002	0.002	0.000	0.000	0.000	0.000
214	A	221	VAL	0	-0.028	-0.011	39.125	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	222	PRO	0	0.004	0.013	40.658	0.004	0.004	0.000	0.000	0.000	0.000
216	A	223	GLU	-1	-0.842	-0.958	40.986	-0.049	-0.049	0.000	0.000	0.000	0.000
217	A	224	GLU	-1	-0.973	-0.981	39.029	-0.069	-0.069	0.000	0.000	0.000	0.000
218	A	225	ARG	1	0.898	0.942	36.458	0.075	0.075	0.000	0.000	0.000	0.000
219	A	226	VAL	0	-0.003	0.019	36.677	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	227	ILE	0	-0.081	-0.030	31.180	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	228	VAL	0	0.011	-0.011	32.896	0.002	0.002	0.000	0.000	0.000	0.000
222	A	229	ILE	0	0.030	0.015	35.484	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	230	GLN	0	-0.051	-0.022	32.978	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	ARG	1	0.949	0.977	37.793	0.032	0.032	0.000	0.000	0.000	0.000
225	A	232	PRO	0	0.019	-0.002	39.225	0.001	0.001	0.000	0.000	0.000	0.000
226	A	233	GLY	0	-0.020	-0.014	38.936	0.000	0.000	0.000	0.000	0.000	0.000
227	A	234	VAL	0	-0.054	0.001	36.017	0.001	0.001	0.000	0.000	0.000	0.000
228	A	235	GLN	0	0.019	-0.013	33.549	0.000	0.000	0.000	0.000	0.000	0.000
229	A	236	ALA	0	-0.028	-0.027	30.083	0.000	0.000	0.000	0.000	0.000	0.000
230	A	237	GLU	-1	-0.914	-0.947	25.463	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	238	ARG	1	0.769	0.876	26.809	0.086	0.086	0.000	0.000	0.000	0.000
232	A	239	ARG	1	0.937	0.979	21.067	0.112	0.112	0.000	0.000	0.000	0.000
233	A	240	PRO	0	0.041	0.039	23.072	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	241	ASP	-1	-0.718	-0.858	18.359	-0.107	-0.107	0.000	0.000	0.000	0.000
235	A	242	GLY	0	-0.009	-0.017	18.402	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	243	SER	0	-0.017	-0.019	20.009	0.005	0.005	0.000	0.000	0.000	0.000
237	A	244	GLY	0	0.045	0.030	15.864	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	245	TRP	0	0.024	0.015	15.735	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.019	-0.009	17.020	-0.031	-0.031	0.000	0.000	0.000	0.000
240	A	247	LEU	0	-0.008	-0.011	12.065	0.011	0.011	0.000	0.000	0.000	0.000
241	A	248	HIS	0	0.009	0.001	14.749	-0.056	-0.056	0.000	0.000	0.000	0.000
242	A	249	ILE	0	0.003	0.010	16.220	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	250	PRO	0	-0.039	-0.020	15.099	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	251	ALA	0	0.022	0.016	12.965	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	252	CYS	0	0.016	0.021	14.285	-0.031	-0.031	0.000	0.000	0.000	0.000
246	A	253	TYR	0	-0.015	-0.012	17.542	0.003	0.003	0.000	0.000	0.000	0.000
247	A	254	LEU	0	0.004	-0.005	12.628	0.025	0.025	0.000	0.000	0.000	0.000
248	A	255	GLY	0	0.058	0.041	15.839	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	256	ILE	0	0.020	0.015	16.520	0.015	0.015	0.000	0.000	0.000	0.000
250	A	257	ALA	0	-0.032	-0.021	17.913	0.016	0.016	0.000	0.000	0.000	0.000
251	A	258	LEU	0	-0.016	-0.010	13.013	0.018	0.018	0.000	0.000	0.000	0.000
252	A	259	ALA	0	0.031	0.040	17.634	0.004	0.004	0.000	0.000	0.000	0.000
253	A	260	ALA	0	-0.019	-0.014	20.718	0.022	0.022	0.000	0.000	0.000	0.000
254	A	261	ARG	1	0.781	0.859	15.025	0.363	0.363	0.000	0.000	0.000	0.000
255	A	262	ASP	-1	-0.789	-0.884	18.440	-0.360	-0.360	0.000	0.000	0.000	0.000
256	A	263	PHE	0	0.005	0.000	21.168	0.022	0.022	0.000	0.000	0.000	0.000
257	A	264	ALA	0	-0.006	-0.008	24.370	0.016	0.016	0.000	0.000	0.000	0.000
258	A	265	LEU	0	0.010	0.001	19.987	0.018	0.018	0.000	0.000	0.000	0.000
259	A	266	GLU	-1	-0.883	-0.926	24.037	-0.164	-0.164	0.000	0.000	0.000	0.000
260	A	267	TYR	0	-0.050	-0.026	25.860	0.018	0.018	0.000	0.000	0.000	0.000
261	A	268	ALA	0	-0.016	-0.035	26.891	0.012	0.012	0.000	0.000	0.000	0.000
262	A	269	ALA	0	-0.018	-0.008	26.214	0.012	0.012	0.000	0.000	0.000	0.000
263	A	270	THR	0	-0.023	-0.012	28.302	0.011	0.011	0.000	0.000	0.000	0.000
264	A	271	TYR	0	-0.024	0.004	31.274	0.010	0.010	0.000	0.000	0.000	0.000
265	A	272	ARG	1	0.950	0.968	33.814	0.060	0.060	0.000	0.000	0.000	0.000
266	A	273	PRO	0	-0.009	0.007	36.389	0.001	0.001	0.000	0.000	0.000	0.000
267	A	274	ASN	0	-0.015	-0.030	39.378	0.002	0.002	0.000	0.000	0.000	0.000
268	A	275	THR	0	-0.003	0.003	41.418	0.002	0.002	0.000	0.000	0.000	0.000
269	A	276	LEU	0	-0.014	0.001	36.369	0.003	0.003	0.000	0.000	0.000	0.000
270	A	277	PRO	0	-0.004	-0.004	38.942	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	278	HIS	1	0.917	0.965	34.106	0.045	0.045	0.000	0.000	0.000	0.000
272	A	279	PRO	0	0.053	0.022	31.153	0.003	0.003	0.000	0.000	0.000	0.000
273	A	280	ILE	0	0.004	-0.002	30.763	0.006	0.006	0.000	0.000	0.000	0.000
274	A	281	ALA	0	0.005	0.003	27.218	0.005	0.005	0.000	0.000	0.000	0.000
275	A	282	GLU	-1	-0.900	-0.940	28.392	-0.055	-0.055	0.000	0.000	0.000	0.000
276	A	283	VAL	0	-0.098	-0.042	30.848	0.009	0.009	0.000	0.000	0.000	0.000
277	A	284	PRO	0	0.059	0.028	30.859	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	285	HIS	0	0.020	-0.006	29.989	0.000	0.000	0.000	0.000	0.000	0.000
279	A	286	VAL	0	-0.001	0.005	28.056	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	287	GLU	-1	-0.855	-0.927	26.205	-0.046	-0.046	0.000	0.000	0.000	0.000
281	A	288	GLN	0	-0.058	-0.027	24.993	0.003	0.003	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.939	0.975	24.896	0.043	0.043	0.000	0.000	0.000	0.000
283	A	290	LEU	0	0.004	-0.008	22.689	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	291	GLY	0	0.032	0.023	20.715	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	292	GLU	-1	-0.970	-0.992	19.964	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	293	MET	0	-0.056	-0.019	20.089	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	294	GLU	-1	-0.819	-0.892	15.925	-0.258	-0.258	0.000	0.000	0.000	0.000
288	A	295	LEU	0	-0.012	0.005	15.390	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	296	LYS	1	0.852	0.915	15.776	0.044	0.044	0.000	0.000	0.000	0.000
290	A	297	LEU	0	0.034	0.016	14.179	0.013	0.013	0.000	0.000	0.000	0.000
291	A	298	LEU	0	0.015	0.027	9.854	-0.025	-0.025	0.000	0.000	0.000	0.000
292	A	299	ALA	0	-0.006	0.001	10.995	0.073	0.073	0.000	0.000	0.000	0.000
293	A	300	ALA	0	-0.019	-0.021	12.506	0.076	0.076	0.000	0.000	0.000	0.000
294	A	301	ARG	1	0.785	0.854	9.251	0.819	0.819	0.000	0.000	0.000	0.000
295	A	302	THR	0	-0.014	-0.020	7.169	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	303	LEU	0	-0.037	-0.010	8.015	0.328	0.328	0.000	0.000	0.000	0.000
297	A	304	LEU	0	0.001	0.000	9.867	0.091	0.091	0.000	0.000	0.000	0.000
298	A	305	TYR	0	0.004	-0.034	4.621	-0.210	-0.173	-0.001	-0.005	-0.031	0.000
299	A	306	ASP	-1	-0.900	-0.919	6.201	1.990	1.990	0.000	0.000	0.000	0.000
300	A	307	LEU	0	-0.019	-0.024	7.350	-0.124	-0.124	0.000	0.000	0.000	0.000
301	A	308	ALA	0	0.018	0.029	7.744	-0.059	-0.059	0.000	0.000	0.000	0.000
302	A	309	ARG	1	0.914	0.947	2.201	-1.398	-2.824	6.585	-1.921	-3.238	0.003
303	A	310	ARG	1	0.829	0.903	6.698	-1.128	-1.128	0.000	0.000	0.000	0.000
304	A	311	PHE	0	-0.018	-0.006	9.688	-0.062	-0.062	0.000	0.000	0.000	0.000
305	A	312	ASP	-1	-0.782	-0.906	8.103	-0.852	-0.852	0.000	0.000	0.000	0.000
306	A	313	ALA	0	-0.054	-0.017	8.957	-0.024	-0.024	0.000	0.000	0.000	0.000
307	A	314	ALA	0	-0.035	0.011	10.805	0.056	0.056	0.000	0.000	0.000	0.000
308	A	315	SER	0	0.009	0.005	14.156	-0.064	-0.064	0.000	0.000	0.000	0.000
309	A	316	PRO	0	0.064	0.006	17.776	0.010	0.010	0.000	0.000	0.000	0.000
310	A	317	GLU	-1	-0.887	-0.948	20.131	0.049	0.049	0.000	0.000	0.000	0.000
311	A	318	GLU	-1	-0.941	-0.977	16.109	0.219	0.219	0.000	0.000	0.000	0.000
312	A	319	ARG	1	0.830	0.903	13.469	0.157	0.157	0.000	0.000	0.000	0.000
313	A	320	VAL	0	-0.013	-0.003	17.788	0.002	0.002	0.000	0.000	0.000	0.000
314	A	321	LYS	1	0.897	0.939	19.618	-0.136	-0.136	0.000	0.000	0.000	0.000
315	A	322	LEU	0	0.025	0.024	13.783	0.027	0.027	0.000	0.000	0.000	0.000
316	A	323	GLN	0	-0.029	0.012	17.770	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	324	PRO	0	-0.046	-0.025	20.060	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	325	GLN	0	0.010	-0.008	15.801	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	326	PHE	0	0.042	0.027	13.577	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	327	GLY	0	0.018	0.010	16.993	-0.030	-0.030	0.000	0.000	0.000	0.000
321	A	328	ALA	0	-0.021	-0.024	17.638	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	329	VAL	0	0.026	0.024	13.239	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	330	LYS	1	0.916	0.974	15.928	0.018	0.018	0.000	0.000	0.000	0.000
324	A	331	THR	0	-0.026	-0.011	18.487	-0.016	-0.016	0.000	0.000	0.000	0.000
325	A	332	LEU	0	-0.028	-0.007	15.143	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	333	ALA	0	0.054	0.020	15.186	-0.015	-0.015	0.000	0.000	0.000	0.000
327	A	334	THR	0	-0.030	-0.010	17.098	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	335	ASN	0	-0.069	-0.046	20.487	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	336	ALA	0	-0.013	0.002	17.913	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	337	ALA	0	0.022	0.001	18.801	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	338	ASN	0	-0.027	-0.038	20.293	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	339	GLN	0	0.016	0.011	22.702	0.005	0.005	0.000	0.000	0.000	0.000
333	A	340	VAL	0	0.006	0.008	18.904	0.005	0.005	0.000	0.000	0.000	0.000
334	A	341	VAL	0	0.028	0.012	22.279	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	342	ASP	-1	-0.871	-0.932	24.720	-0.050	-0.050	0.000	0.000	0.000	0.000
336	A	343	LEU	0	-0.016	-0.008	23.426	0.004	0.004	0.000	0.000	0.000	0.000
337	A	344	ALA	0	0.047	0.015	24.194	0.003	0.003	0.000	0.000	0.000	0.000
338	A	345	MET	0	-0.011	-0.004	26.087	0.002	0.002	0.000	0.000	0.000	0.000
339	A	346	ARG	1	0.809	0.900	29.442	0.050	0.050	0.000	0.000	0.000	0.000
340	A	347	VAL	0	-0.052	-0.013	26.411	0.007	0.007	0.000	0.000	0.000	0.000
341	A	348	VAL	0	-0.030	-0.003	28.777	0.002	0.002	0.000	0.000	0.000	0.000
342	A	349	GLY	0	0.008	0.013	31.337	0.005	0.005	0.000	0.000	0.000	0.000
343	A	350	GLY	0	0.007	-0.010	34.439	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	351	ARG	1	0.967	0.973	35.038	0.089	0.089	0.000	0.000	0.000	0.000
345	A	352	SER	0	0.007	0.004	31.518	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	353	LEU	0	0.033	0.015	33.218	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	354	SER	0	-0.057	-0.011	35.816	0.000	0.000	0.000	0.000	0.000	0.000
348	A	355	ARG	1	0.948	0.956	34.817	0.094	0.094	0.000	0.000	0.000	0.000
349	A	356	ALA	0	-0.032	-0.006	35.190	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	357	LEU	0	-0.051	-0.015	31.421	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	358	PRO	0	0.046	0.030	27.520	0.006	0.006	0.000	0.000	0.000	0.000
352	A	359	LEU	0	0.005	-0.006	26.324	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	360	GLU	-1	-0.765	-0.864	28.688	-0.104	-0.104	0.000	0.000	0.000	0.000
354	A	361	ARG	1	0.999	1.006	27.011	0.173	0.173	0.000	0.000	0.000	0.000
355	A	362	TYR	0	0.030	0.013	24.591	0.002	0.002	0.000	0.000	0.000	0.000
356	A	363	TYR	0	-0.026	-0.016	26.104	0.003	0.003	0.000	0.000	0.000	0.000
357	A	364	ARG	1	0.664	0.780	28.312	0.117	0.117	0.000	0.000	0.000	0.000
358	A	365	ASP	-1	-0.822	-0.904	25.427	-0.155	-0.155	0.000	0.000	0.000	0.000
359	A	366	VAL	0	-0.062	-0.038	22.135	0.000	0.000	0.000	0.000	0.000	0.000
360	A	367	ARG	1	0.954	0.985	24.649	0.066	0.066	0.000	0.000	0.000	0.000
361	A	368	ALA	0	0.018	0.008	26.433	0.011	0.011	0.000	0.000	0.000	0.000
362	A	369	GLY	0	0.046	0.021	23.053	0.004	0.004	0.000	0.000	0.000	0.000
363	A	370	LEU	0	-0.053	-0.035	23.898	0.011	0.011	0.000	0.000	0.000	0.000
364	A	371	HIS	0	-0.045	-0.031	25.965	0.010	0.010	0.000	0.000	0.000	0.000
365	A	372	ASN	0	0.050	0.040	24.276	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	373	PRO	0	-0.015	-0.001	25.655	0.009	0.009	0.000	0.000	0.000	0.000
367	A	374	PRO	0	-0.001	0.003	22.548	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	375	MET	0	0.084	0.037	24.915	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	376	ASP	-1	-0.749	-0.877	24.619	0.001	0.001	0.000	0.000	0.000	0.000
370	A	377	ASP	-1	-0.891	-0.954	26.413	0.020	0.020	0.000	0.000	0.000	0.000
371	A	378	VAL	0	-0.041	-0.019	26.841	0.010	0.010	0.000	0.000	0.000	0.000
372	A	379	VAL	0	0.013	0.018	21.866	0.013	0.013	0.000	0.000	0.000	0.000
373	A	380	TYR	0	0.027	0.005	23.776	0.014	0.014	0.000	0.000	0.000	0.000
374	A	381	ARG	1	0.901	0.963	26.361	-0.016	-0.016	0.000	0.000	0.000	0.000
375	A	382	ASN	0	-0.004	-0.021	25.300	0.008	0.008	0.000	0.000	0.000	0.000
376	A	383	LEU	0	0.006	0.015	20.568	0.014	0.014	0.000	0.000	0.000	0.000
377	A	384	ALA	0	-0.005	0.009	24.611	0.014	0.014	0.000	0.000	0.000	0.000
378	A	385	LYS	1	0.952	0.961	27.968	-0.046	-0.046	0.000	0.000	0.000	0.000
379	A	386	ALA	0	0.035	0.029	23.702	0.004	0.004	0.000	0.000	0.000	0.000
380	A	387	ALA	0	-0.042	-0.019	25.576	0.012	0.012	0.000	0.000	0.000	0.000
381	A	388	LEU	0	-0.022	-0.016	26.395	0.004	0.004	0.000	0.000	0.000	0.000
382	A	389	ALA	0	0.018	0.012	27.219	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	390	ARG	1	0.959	0.972	21.895	-0.217	-0.217	0.000	0.000	0.000	0.000
384	A	391	ARG	1	0.968	0.987	26.472	-0.106	-0.106	0.000	0.000	0.000	0.000
385	A	392	ALA	0	-0.051	-0.022	29.397	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	393	ALA	0	-0.001	-0.016	27.616	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	394	GLY	0	-0.021	0.002	28.559	0.001	0.001	0.000	0.000	0.000	0.000
388	A	395	GLN	0	-0.038	0.002	29.355	0.005	0.005	0.000	0.000	0.000	0.000

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