FMO DATABASE

FMODB ID: VQQV1

Calculation Name: 4NZP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NZP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PHK7

Base Structure: X-ray

Registration Date: 2023-09-21

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	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6227834.645515
FMO2-HF: Nuclear repulsion	6076928.375615
FMO2-HF: Total energy	-150906.2699
FMO2-MP2: Total energy	-151349.058307

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
-1.236	-3.318	24.618	-11.583	-10.952	0.127

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.870 / q_NPA : -0.936

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	6	LYS	1	0.842	0.929	1.837	-124.937	-127.728	24.619	-11.537	-10.291	0.127
4	A	7	LYS	1	0.884	0.941	5.224	-26.675	-26.571	-0.001	-0.002	-0.100	0.000
5	A	8	VAL	0	0.026	0.023	8.565	-1.243	-1.243	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.002	0.011	11.021	-1.429	-1.429	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.027	-0.019	14.823	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.012	0.000	16.487	-0.801	-0.801	0.000	0.000	0.000	0.000
9	A	12	TYR	0	-0.019	-0.022	19.717	-0.101	-0.101	0.000	0.000	0.000	0.000
10	A	13	SER	0	0.062	0.039	21.453	-0.297	-0.297	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.052	0.037	23.649	-0.488	-0.488	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.008	-0.002	25.106	-0.283	-0.283	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.017	-0.009	24.167	0.488	0.488	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.831	-0.927	22.776	13.307	13.307	0.000	0.000	0.000	0.000
15	A	18	THR	0	0.032	0.002	20.057	0.742	0.742	0.000	0.000	0.000	0.000
16	A	19	SER	0	-0.050	-0.027	19.144	0.768	0.768	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.005	-0.002	18.987	0.643	0.643	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.019	0.000	15.245	0.888	0.888	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.007	-0.002	14.693	1.419	1.419	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.918	0.960	13.971	-16.734	-16.734	0.000	0.000	0.000	0.000
21	A	24	TRP	0	0.068	0.034	11.134	1.345	1.345	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.018	-0.011	10.371	1.975	1.975	0.000	0.000	0.000	0.000
23	A	26	GLN	0	-0.020	-0.024	8.859	3.014	3.014	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.959	-0.971	9.276	28.236	28.236	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.936	-0.968	8.988	29.236	29.236	0.000	0.000	0.000	0.000
26	A	29	TYR	0	-0.123	-0.109	4.565	3.169	3.348	-0.001	-0.008	-0.170	0.000
27	A	30	ASN	0	-0.060	-0.002	4.003	8.039	8.309	0.002	-0.035	-0.237	0.000
28	A	31	CYS	0	-0.078	-0.028	5.150	4.545	4.701	-0.001	-0.001	-0.154	0.000
29	A	32	GLU	-1	-0.871	-0.944	6.914	19.356	19.356	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.003	-0.007	10.280	0.386	0.386	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.008	-0.004	12.615	-1.318	-1.318	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.030	-0.013	15.512	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	36	PHE	0	0.019	0.002	18.616	-0.493	-0.493	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.012	-0.024	21.285	0.096	0.096	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.007	-0.006	24.697	-0.172	-0.172	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.823	-0.899	27.570	9.353	9.353	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.050	-0.055	29.701	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.038	-0.015	32.818	-0.239	-0.239	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.016	0.014	29.428	-0.477	-0.477	0.000	0.000	0.000	0.000
40	A	43	GLY	0	-0.011	0.006	34.394	-0.145	-0.145	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.976	-0.981	30.941	10.241	10.241	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.950	-0.983	33.545	8.921	8.921	0.000	0.000	0.000	0.000
43	A	46	LEU	0	0.029	0.004	29.378	0.343	0.343	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.810	-0.918	29.038	11.081	11.081	0.000	0.000	0.000	0.000
45	A	48	PRO	0	-0.014	-0.011	29.081	0.351	0.351	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.050	0.039	25.414	0.341	0.341	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.894	0.943	24.642	-10.809	-10.809	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.896	0.949	24.699	-10.000	-10.000	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.907	0.960	24.167	-12.239	-12.239	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.044	0.013	20.867	0.475	0.475	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.012	-0.006	20.680	0.637	0.637	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.126	-0.053	22.180	0.244	0.244	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.031	-0.024	19.181	0.112	0.112	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.012	-0.006	17.758	1.073	1.073	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.069	-0.011	15.988	1.046	1.046	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.930	0.965	14.968	-21.581	-21.581	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.784	-0.921	18.979	12.402	12.402	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.939	-0.961	19.072	15.807	15.807	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.082	-0.036	14.939	-0.343	-0.343	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.029	-0.001	18.518	0.392	0.392	0.000	0.000	0.000	0.000
61	A	64	PHE	0	-0.042	-0.020	19.016	-0.835	-0.835	0.000	0.000	0.000	0.000
62	A	65	ILE	0	0.019	0.008	23.015	0.025	0.025	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.910	0.950	24.151	-12.550	-12.550	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.792	-0.881	28.432	9.213	9.213	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.012	-0.007	27.364	0.008	0.008	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.919	0.956	32.007	-8.950	-8.950	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.802	-0.898	35.350	7.937	7.937	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.902	-0.963	30.289	10.159	10.159	0.000	0.000	0.000	0.000
69	A	72	PHE	0	0.009	0.015	32.524	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.024	0.001	33.921	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.913	0.962	36.956	-8.240	-8.240	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.897	-0.956	33.489	8.648	8.648	0.000	0.000	0.000	0.000
73	A	76	TYR	0	-0.038	-0.026	28.632	0.317	0.317	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.001	0.005	34.396	-0.161	-0.161	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.043	-0.031	37.335	-0.171	-0.171	0.000	0.000	0.000	0.000
76	A	79	PRO	0	0.010	0.006	36.400	-0.160	-0.160	0.000	0.000	0.000	0.000
77	A	80	MET	0	0.023	0.030	36.421	-0.069	-0.069	0.000	0.000	0.000	0.000
78	A	81	PHE	0	0.004	-0.018	38.395	-0.170	-0.170	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.806	0.894	39.782	-7.667	-7.667	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.008	0.004	40.905	-0.185	-0.185	0.000	0.000	0.000	0.000
81	A	84	ASN	0	-0.118	-0.060	42.837	-0.083	-0.083	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.018	-0.011	38.948	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.002	-0.003	40.968	0.023	0.023	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.052	-0.047	35.525	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.823	-0.919	38.543	7.775	7.775	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.030	-0.009	41.903	-0.118	-0.118	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.894	-0.941	43.076	6.494	6.494	0.000	0.000	0.000	0.000
88	A	91	TYR	0	0.029	0.028	33.959	0.043	0.043	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.029	0.003	39.833	0.052	0.052	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.041	-0.035	34.668	0.135	0.135	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.071	0.035	34.643	0.191	0.191	0.000	0.000	0.000	0.000
92	A	95	THR	0	-0.005	0.010	29.724	0.086	0.086	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.042	-0.041	29.999	0.362	0.362	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.008	0.012	30.016	0.277	0.277	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.030	0.010	30.483	0.131	0.131	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.763	0.889	25.533	-10.745	-10.745	0.000	0.000	0.000	0.000
97	A	100	PRO	0	0.006	0.014	25.193	0.498	0.498	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.050	0.031	25.382	0.323	0.323	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.006	0.023	22.927	0.348	0.348	0.000	0.000	0.000	0.000
100	A	103	ALA	0	0.020	0.007	20.868	0.494	0.494	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.933	0.994	20.544	-10.331	-10.331	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.027	-0.042	22.088	0.215	0.215	0.000	0.000	0.000	0.000
103	A	106	GLN	0	-0.042	-0.016	16.743	-0.530	-0.530	0.000	0.000	0.000	0.000
104	A	107	ALA	0	0.022	0.009	17.415	0.864	0.864	0.000	0.000	0.000	0.000
105	A	108	GLN	0	0.003	-0.008	18.052	0.342	0.342	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.012	0.006	17.963	0.008	0.008	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.020	0.015	14.397	0.462	0.462	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.007	0.008	14.906	0.665	0.665	0.000	0.000	0.000	0.000
109	A	112	GLN	0	-0.058	-0.030	16.938	0.072	0.072	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.058	-0.040	15.299	0.482	0.482	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.003	0.003	13.470	0.792	0.792	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.074	-0.019	10.821	1.746	1.746	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.791	-0.901	6.422	36.305	36.305	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.029	0.004	7.972	0.058	0.058	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.029	0.000	9.998	-1.150	-1.150	0.000	0.000	0.000	0.000
116	A	119	SER	0	-0.027	-0.020	12.374	0.813	0.813	0.000	0.000	0.000	0.000
117	A	120	HIS	0	0.002	-0.012	14.522	-1.293	-1.293	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.063	0.012	17.597	0.517	0.517	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.042	-0.002	20.075	-0.677	-0.677	0.000	0.000	0.000	0.000
120	A	123	THR	0	0.051	0.017	20.953	0.524	0.524	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.073	0.026	20.595	0.100	0.100	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.896	0.936	21.395	-11.411	-11.411	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.065	0.053	24.419	-0.504	-0.504	0.000	0.000	0.000	0.000
124	A	127	ASN	0	0.042	0.003	24.930	0.389	0.389	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.783	-0.899	24.375	11.390	11.390	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.005	0.016	19.714	0.866	0.866	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.028	0.015	20.230	0.418	0.418	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.831	0.912	21.972	-10.245	-10.245	0.000	0.000	0.000	0.000
129	A	132	PHE	0	-0.019	-0.010	19.495	-0.102	-0.102	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.750	-0.868	16.081	16.820	16.820	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.002	0.009	18.355	0.221	0.221	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.003	0.000	20.962	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.033	-0.041	16.116	0.060	0.060	0.000	0.000	0.000	0.000
134	A	137	LEU	0	0.006	0.011	14.142	0.101	0.101	0.000	0.000	0.000	0.000
135	A	138	ALA	0	-0.035	0.005	17.811	-0.281	-0.281	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.069	-0.052	20.209	-0.406	-0.406	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.013	-0.010	15.097	0.026	0.026	0.000	0.000	0.000	0.000
138	A	141	PRO	0	0.001	0.005	15.202	0.734	0.734	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.900	-0.949	11.777	17.884	17.884	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.113	-0.038	10.401	1.493	1.493	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.912	0.972	5.730	-30.111	-30.111	0.000	0.000	0.000	0.000
142	A	145	ILE	0	0.018	-0.011	8.756	-0.398	-0.398	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.004	0.007	7.795	0.442	0.442	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.024	0.020	11.326	-1.263	-1.263	0.000	0.000	0.000	0.000
145	A	148	PRO	0	0.048	0.030	13.828	-0.223	-0.223	0.000	0.000	0.000	0.000
146	A	149	TRP	0	-0.026	-0.010	14.704	-0.304	-0.304	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.725	0.837	14.824	-17.362	-17.362	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.863	-0.886	10.136	26.538	26.538	0.000	0.000	0.000	0.000
149	A	152	TRP	0	0.021	0.009	14.110	0.468	0.468	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.889	-0.953	15.104	14.867	14.867	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.065	-0.028	17.525	-0.941	-0.941	0.000	0.000	0.000	0.000
152	A	155	ASN	0	0.002	-0.003	19.696	-0.448	-0.448	0.000	0.000	0.000	0.000
153	A	156	SER	0	-0.049	-0.006	22.517	-0.600	-0.600	0.000	0.000	0.000	0.000
154	A	157	ARG	1	1.016	1.004	24.657	-10.893	-10.893	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.817	-0.928	26.840	11.032	11.032	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.886	0.922	21.764	-13.929	-13.929	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.023	0.038	21.436	0.601	0.601	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.024	-0.022	23.301	0.256	0.256	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.007	0.007	24.125	0.068	0.068	0.000	0.000	0.000	0.000
160	A	163	TYR	0	0.034	0.015	14.179	-0.251	-0.251	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.019	-0.001	20.703	0.398	0.398	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.053	-0.042	22.469	-0.263	-0.263	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.911	0.978	16.715	-18.472	-18.472	0.000	0.000	0.000	0.000
164	A	167	HIS	0	-0.055	-0.016	14.798	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.032	-0.005	19.779	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	177	LYS	1	0.921	0.938	32.998	-9.462	-9.462	0.000	0.000	0.000	0.000
167	A	178	SER	0	0.017	0.010	38.221	-0.131	-0.131	0.000	0.000	0.000	0.000
168	A	179	PRO	0	0.009	0.008	36.778	0.321	0.321	0.000	0.000	0.000	0.000
169	A	180	TYR	0	-0.016	-0.008	36.697	0.146	0.146	0.000	0.000	0.000	0.000
170	A	181	SER	0	-0.039	-0.014	31.721	0.324	0.324	0.000	0.000	0.000	0.000
171	A	182	MET	0	-0.029	-0.019	33.076	-0.254	-0.254	0.000	0.000	0.000	0.000
172	A	183	ASP	-1	-0.839	-0.920	30.465	10.536	10.536	0.000	0.000	0.000	0.000
173	A	184	ALA	0	0.037	0.023	32.851	-0.336	-0.336	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.015	-0.009	32.687	0.084	0.084	0.000	0.000	0.000	0.000
175	A	186	LEU	0	0.026	0.008	35.072	-0.210	-0.210	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.087	-0.019	36.728	-0.267	-0.267	0.000	0.000	0.000	0.000
177	A	188	HIS	0	-0.032	-0.030	34.083	-0.329	-0.329	0.000	0.000	0.000	0.000
178	A	189	ILE	0	0.058	0.042	37.125	0.222	0.222	0.000	0.000	0.000	0.000
179	A	190	SER	0	-0.059	-0.021	34.734	-0.151	-0.151	0.000	0.000	0.000	0.000
180	A	191	TYR	0	0.014	-0.037	36.486	0.144	0.144	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.858	-0.937	33.226	9.259	9.259	0.000	0.000	0.000	0.000
182	A	193	GLY	0	0.034	0.019	36.250	0.126	0.126	0.000	0.000	0.000	0.000
183	A	194	LEU	0	-0.012	-0.030	36.924	-0.212	-0.212	0.000	0.000	0.000	0.000
184	A	195	VAL	0	0.061	0.023	39.802	0.014	0.014	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.038	-0.011	39.687	-0.111	-0.111	0.000	0.000	0.000	0.000
186	A	197	GLU	-1	-0.941	-0.973	36.277	8.663	8.663	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.866	-0.928	40.062	6.864	6.864	0.000	0.000	0.000	0.000
188	A	199	PRO	0	-0.029	-0.027	42.089	-0.087	-0.087	0.000	0.000	0.000	0.000
189	A	200	ALA	0	-0.061	-0.022	44.344	-0.132	-0.132	0.000	0.000	0.000	0.000
190	A	201	HIS	0	-0.073	-0.032	46.196	-0.226	-0.226	0.000	0.000	0.000	0.000
191	A	202	ALA	0	-0.007	0.000	46.833	0.107	0.107	0.000	0.000	0.000	0.000
192	A	203	PRO	0	0.045	0.030	45.188	0.053	0.053	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-0.874	-0.919	44.733	6.935	6.935	0.000	0.000	0.000	0.000
194	A	205	GLU	-1	-0.860	-0.946	46.974	6.468	6.468	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.906	-0.954	46.848	6.934	6.934	0.000	0.000	0.000	0.000
196	A	207	MET	0	0.005	0.018	41.723	0.228	0.228	0.000	0.000	0.000	0.000
197	A	208	TRP	0	-0.067	-0.036	42.865	0.250	0.250	0.000	0.000	0.000	0.000
198	A	209	ARG	1	0.835	0.896	40.860	-7.562	-7.562	0.000	0.000	0.000	0.000
199	A	210	TRP	0	-0.025	0.007	40.821	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	211	SER	0	-0.046	-0.035	44.287	-0.182	-0.182	0.000	0.000	0.000	0.000
201	A	212	LYS	1	0.907	0.961	47.555	-5.882	-5.882	0.000	0.000	0.000	0.000
202	A	213	SER	0	0.072	0.040	50.746	0.001	0.001	0.000	0.000	0.000	0.000
203	A	214	PRO	0	0.009	-0.020	52.011	-0.087	-0.087	0.000	0.000	0.000	0.000
204	A	215	LYS	1	0.928	0.954	55.120	-5.717	-5.717	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.859	-0.914	54.441	5.758	5.758	0.000	0.000	0.000	0.000
206	A	217	ALA	0	-0.060	-0.003	54.965	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	218	PRO	0	-0.027	-0.009	56.380	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	219	ASN	0	-0.034	-0.021	59.610	0.001	0.001	0.000	0.000	0.000	0.000
209	A	220	GLU	-1	-0.922	-0.954	62.255	5.024	5.024	0.000	0.000	0.000	0.000
210	A	221	SER	0	-0.065	-0.055	60.470	0.088	0.088	0.000	0.000	0.000	0.000
211	A	222	GLU	-1	-0.831	-0.894	56.914	5.679	5.679	0.000	0.000	0.000	0.000
212	A	223	ILE	0	-0.023	-0.009	58.681	0.054	0.054	0.000	0.000	0.000	0.000
213	A	224	ILE	0	-0.021	-0.001	53.038	0.047	0.047	0.000	0.000	0.000	0.000
214	A	225	GLU	-1	-0.886	-0.967	56.630	5.241	5.241	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.015	-0.008	50.050	0.093	0.093	0.000	0.000	0.000	0.000
216	A	227	ASP	-1	-0.798	-0.869	52.752	5.640	5.640	0.000	0.000	0.000	0.000
217	A	228	PHE	0	0.020	-0.017	47.572	0.159	0.159	0.000	0.000	0.000	0.000
218	A	229	GLN	0	-0.004	-0.016	48.457	-0.242	-0.242	0.000	0.000	0.000	0.000
219	A	230	LYS	1	0.887	0.950	46.456	-6.197	-6.197	0.000	0.000	0.000	0.000
220	A	231	GLY	0	0.034	0.019	46.090	0.133	0.133	0.000	0.000	0.000	0.000
221	A	232	ASP	-1	-0.800	-0.862	42.742	7.376	7.376	0.000	0.000	0.000	0.000
222	A	233	LEU	0	-0.036	-0.015	45.546	-0.155	-0.155	0.000	0.000	0.000	0.000
223	A	234	VAL	0	-0.038	-0.032	46.044	0.116	0.116	0.000	0.000	0.000	0.000
224	A	235	ALA	0	-0.035	-0.039	48.400	0.006	0.006	0.000	0.000	0.000	0.000
225	A	236	ILE	0	0.009	0.015	48.261	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	237	ASN	0	0.030	0.011	52.527	-0.044	-0.044	0.000	0.000	0.000	0.000
227	A	238	GLY	0	-0.014	0.001	55.665	-0.054	-0.054	0.000	0.000	0.000	0.000
228	A	239	GLU	-1	-0.935	-0.972	52.214	6.116	6.116	0.000	0.000	0.000	0.000
229	A	240	LYS	1	0.914	0.961	50.193	-5.930	-5.930	0.000	0.000	0.000	0.000
230	A	241	LEU	0	-0.006	0.008	46.632	0.046	0.046	0.000	0.000	0.000	0.000
231	A	242	SER	0	-0.008	-0.015	41.489	-0.050	-0.050	0.000	0.000	0.000	0.000
232	A	243	PRO	0	0.049	0.010	39.874	-0.081	-0.081	0.000	0.000	0.000	0.000
233	A	244	ALA	0	0.050	0.022	38.768	-0.056	-0.056	0.000	0.000	0.000	0.000
234	A	245	GLY	0	0.006	0.009	40.686	-0.071	-0.071	0.000	0.000	0.000	0.000
235	A	246	LEU	0	-0.060	-0.020	44.215	-0.139	-0.139	0.000	0.000	0.000	0.000
236	A	247	LEU	0	0.006	0.001	39.479	-0.129	-0.129	0.000	0.000	0.000	0.000
237	A	248	THR	0	0.005	-0.002	42.111	0.009	0.009	0.000	0.000	0.000	0.000
238	A	249	LYS	1	0.999	1.007	44.070	-6.307	-6.307	0.000	0.000	0.000	0.000
239	A	250	LEU	0	-0.013	-0.014	46.182	-0.128	-0.128	0.000	0.000	0.000	0.000
240	A	251	ASN	0	0.017	-0.003	41.446	-0.168	-0.168	0.000	0.000	0.000	0.000
241	A	252	GLU	-1	-0.912	-0.947	45.878	6.716	6.716	0.000	0.000	0.000	0.000
242	A	253	LEU	0	-0.047	-0.018	48.484	-0.136	-0.136	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.026	-0.001	48.726	-0.117	-0.117	0.000	0.000	0.000	0.000
244	A	255	CYS	0	-0.022	-0.011	46.333	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	256	LYS	1	0.834	0.927	49.026	-5.822	-5.822	0.000	0.000	0.000	0.000
246	A	257	HIS	0	-0.040	-0.053	52.514	-0.121	-0.121	0.000	0.000	0.000	0.000
247	A	258	GLY	0	0.019	0.013	51.036	-0.084	-0.084	0.000	0.000	0.000	0.000
248	A	259	ILE	0	-0.052	-0.037	49.027	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	260	GLY	0	0.039	0.008	46.448	0.113	0.113	0.000	0.000	0.000	0.000
250	A	261	ARG	1	0.750	0.878	45.094	-6.458	-6.458	0.000	0.000	0.000	0.000
251	A	262	LEU	0	-0.011	0.002	41.795	-0.105	-0.105	0.000	0.000	0.000	0.000
252	A	263	ASP	-1	-0.802	-0.871	43.666	7.155	7.155	0.000	0.000	0.000	0.000
253	A	264	ILE	0	0.033	0.027	39.392	-0.135	-0.135	0.000	0.000	0.000	0.000
254	A	265	VAL	0	0.001	-0.005	40.007	0.155	0.155	0.000	0.000	0.000	0.000
255	A	266	GLU	-1	-0.781	-0.812	34.765	8.522	8.522	0.000	0.000	0.000	0.000
256	A	267	ASN	0	-0.084	-0.069	36.012	0.089	0.089	0.000	0.000	0.000	0.000
257	A	268	ARG	1	0.917	0.964	29.483	-9.603	-9.603	0.000	0.000	0.000	0.000
258	A	269	TYR	0	0.005	0.027	25.890	0.002	0.002	0.000	0.000	0.000	0.000
259	A	270	VAL	0	-0.007	-0.006	24.619	0.040	0.040	0.000	0.000	0.000	0.000
260	A	271	GLY	0	-0.024	-0.008	27.945	0.053	0.053	0.000	0.000	0.000	0.000
261	A	272	MET	0	-0.008	-0.017	30.224	-0.169	-0.169	0.000	0.000	0.000	0.000
262	A	273	LYS	1	0.896	0.927	33.980	-7.560	-7.560	0.000	0.000	0.000	0.000
263	A	274	SER	0	-0.005	0.006	34.245	0.182	0.182	0.000	0.000	0.000	0.000
264	A	275	ARG	1	0.750	0.856	36.378	-7.290	-7.290	0.000	0.000	0.000	0.000
265	A	276	GLY	0	0.030	0.028	38.019	0.184	0.184	0.000	0.000	0.000	0.000
266	A	277	CYS	0	-0.044	-0.006	38.898	-0.285	-0.285	0.000	0.000	0.000	0.000
267	A	278	TYR	0	-0.048	-0.086	35.871	0.289	0.289	0.000	0.000	0.000	0.000
268	A	279	GLU	-1	-0.736	-0.837	40.785	7.093	7.093	0.000	0.000	0.000	0.000
269	A	280	THR	0	-0.006	-0.010	40.775	0.241	0.241	0.000	0.000	0.000	0.000
270	A	281	PRO	0	-0.001	0.045	42.831	-0.163	-0.163	0.000	0.000	0.000	0.000
271	A	282	GLY	0	0.063	0.025	44.621	-0.149	-0.149	0.000	0.000	0.000	0.000
272	A	283	GLY	0	0.024	-0.004	42.931	-0.085	-0.085	0.000	0.000	0.000	0.000
273	A	284	THR	0	-0.010	-0.045	43.891	-0.069	-0.069	0.000	0.000	0.000	0.000
274	A	285	ILE	0	-0.027	-0.016	46.631	-0.149	-0.149	0.000	0.000	0.000	0.000
275	A	286	LEU	0	-0.016	0.005	43.204	-0.125	-0.125	0.000	0.000	0.000	0.000
276	A	287	LEU	0	0.023	0.018	45.020	-0.096	-0.096	0.000	0.000	0.000	0.000
277	A	288	LYS	1	0.905	0.965	47.150	-5.920	-5.920	0.000	0.000	0.000	0.000
278	A	289	ALA	0	0.030	0.009	50.324	-0.124	-0.124	0.000	0.000	0.000	0.000
279	A	290	HIS	1	0.830	0.904	46.569	-6.695	-6.695	0.000	0.000	0.000	0.000
280	A	291	ARG	1	0.875	0.917	47.952	-6.364	-6.364	0.000	0.000	0.000	0.000
281	A	292	ALA	0	-0.026	-0.010	51.321	-0.107	-0.107	0.000	0.000	0.000	0.000
282	A	293	LEU	0	0.019	0.035	50.157	-0.114	-0.114	0.000	0.000	0.000	0.000
283	A	294	GLU	-1	-0.727	-0.850	48.205	6.299	6.299	0.000	0.000	0.000	0.000
284	A	295	SER	0	-0.129	-0.077	52.836	-0.110	-0.110	0.000	0.000	0.000	0.000
285	A	296	ILE	0	-0.022	-0.008	56.014	-0.103	-0.103	0.000	0.000	0.000	0.000
286	A	297	THR	0	-0.045	-0.017	53.883	-0.031	-0.031	0.000	0.000	0.000	0.000
287	A	298	LEU	0	-0.016	0.002	49.475	0.036	0.036	0.000	0.000	0.000	0.000
288	A	299	ASP	-1	-0.858	-0.931	54.096	5.407	5.407	0.000	0.000	0.000	0.000
289	A	300	ARG	1	0.861	0.912	54.024	-5.159	-5.159	0.000	0.000	0.000	0.000
290	A	301	GLU	-1	-0.843	-0.922	53.804	5.570	5.570	0.000	0.000	0.000	0.000
291	A	302	ALA	0	0.000	0.019	50.461	0.119	0.119	0.000	0.000	0.000	0.000
292	A	303	ALA	0	-0.002	-0.007	49.348	0.149	0.149	0.000	0.000	0.000	0.000
293	A	304	HIS	0	-0.031	-0.027	49.619	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	305	LEU	0	0.043	0.035	46.423	0.093	0.093	0.000	0.000	0.000	0.000
295	A	306	LYS	1	0.784	0.875	44.160	-6.454	-6.454	0.000	0.000	0.000	0.000
296	A	307	ASP	-1	-0.859	-0.910	44.888	6.368	6.368	0.000	0.000	0.000	0.000
297	A	308	GLU	-1	-1.004	-0.995	45.916	6.213	6.213	0.000	0.000	0.000	0.000
298	A	309	LEU	0	-0.042	-0.026	41.195	0.155	0.155	0.000	0.000	0.000	0.000
299	A	310	MET	0	-0.010	0.052	40.838	0.296	0.296	0.000	0.000	0.000	0.000
300	A	311	PRO	0	0.069	0.023	40.059	0.241	0.241	0.000	0.000	0.000	0.000
301	A	312	LYS	1	0.935	0.966	36.909	-7.539	-7.539	0.000	0.000	0.000	0.000
302	A	313	TYR	0	-0.007	-0.047	36.081	0.276	0.276	0.000	0.000	0.000	0.000
303	A	314	ALA	0	0.033	0.011	35.543	0.243	0.243	0.000	0.000	0.000	0.000
304	A	315	SER	0	0.004	-0.011	34.504	0.236	0.236	0.000	0.000	0.000	0.000
305	A	316	LEU	0	-0.039	-0.004	31.079	0.268	0.268	0.000	0.000	0.000	0.000
306	A	317	ILE	0	0.001	0.013	30.558	0.380	0.380	0.000	0.000	0.000	0.000
307	A	318	TYR	0	-0.078	-0.069	30.547	0.467	0.467	0.000	0.000	0.000	0.000
308	A	319	ASN	0	-0.006	-0.020	28.900	0.272	0.272	0.000	0.000	0.000	0.000
309	A	320	GLY	0	0.003	0.012	26.122	0.389	0.389	0.000	0.000	0.000	0.000
310	A	321	TYR	0	-0.026	-0.026	25.314	0.416	0.416	0.000	0.000	0.000	0.000
311	A	322	TRP	0	0.048	0.042	27.898	-0.278	-0.278	0.000	0.000	0.000	0.000
312	A	323	PHE	0	-0.010	-0.009	24.930	-0.293	-0.293	0.000	0.000	0.000	0.000
313	A	324	SER	0	0.009	-0.004	25.731	0.254	0.254	0.000	0.000	0.000	0.000
314	A	325	PRO	0	0.044	0.008	27.559	-0.253	-0.253	0.000	0.000	0.000	0.000
315	A	326	GLU	-1	-0.839	-0.928	29.699	9.333	9.333	0.000	0.000	0.000	0.000
316	A	327	ARG	1	0.866	0.933	30.629	-9.451	-9.451	0.000	0.000	0.000	0.000
317	A	328	MET	0	-0.005	0.000	31.037	-0.188	-0.188	0.000	0.000	0.000	0.000
318	A	329	MET	0	-0.043	-0.019	33.821	-0.193	-0.193	0.000	0.000	0.000	0.000
319	A	330	LEU	0	-0.012	-0.016	35.997	-0.214	-0.214	0.000	0.000	0.000	0.000
320	A	331	GLN	0	0.009	0.036	35.966	0.037	0.037	0.000	0.000	0.000	0.000
321	A	332	ALA	0	0.006	0.021	37.973	-0.156	-0.156	0.000	0.000	0.000	0.000
322	A	333	LEU	0	-0.008	0.003	39.795	-0.175	-0.175	0.000	0.000	0.000	0.000
323	A	334	ILE	0	-0.010	-0.009	39.240	-0.186	-0.186	0.000	0.000	0.000	0.000
324	A	335	ASP	-1	-0.806	-0.894	39.802	7.453	7.453	0.000	0.000	0.000	0.000
325	A	336	GLU	-1	-0.951	-0.959	42.926	6.296	6.296	0.000	0.000	0.000	0.000
326	A	337	SER	0	-0.087	-0.062	45.603	-0.177	-0.177	0.000	0.000	0.000	0.000
327	A	338	GLN	0	0.008	-0.015	44.712	-0.099	-0.099	0.000	0.000	0.000	0.000
328	A	339	ILE	0	-0.011	0.013	46.813	-0.045	-0.045	0.000	0.000	0.000	0.000
329	A	340	HIS	0	0.029	-0.009	49.171	0.004	0.004	0.000	0.000	0.000	0.000
330	A	341	ALA	0	0.032	0.039	49.291	-0.112	-0.112	0.000	0.000	0.000	0.000
331	A	342	ASN	0	-0.044	-0.026	50.749	0.240	0.240	0.000	0.000	0.000	0.000
332	A	343	GLY	0	0.002	0.000	53.267	-0.134	-0.134	0.000	0.000	0.000	0.000
333	A	344	ARG	1	0.814	0.904	54.377	-5.353	-5.353	0.000	0.000	0.000	0.000
334	A	345	VAL	0	-0.035	-0.015	54.082	-0.094	-0.094	0.000	0.000	0.000	0.000
335	A	346	LYS	1	0.898	0.957	56.362	-5.134	-5.134	0.000	0.000	0.000	0.000
336	A	347	LEU	0	-0.028	-0.030	53.388	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	348	GLU	-1	-0.841	-0.887	57.506	5.053	5.053	0.000	0.000	0.000	0.000
338	A	349	LEU	0	-0.040	-0.022	53.401	0.058	0.058	0.000	0.000	0.000	0.000
339	A	350	TYR	0	0.075	0.011	56.892	-0.080	-0.080	0.000	0.000	0.000	0.000
340	A	351	LYS	1	0.861	0.958	56.293	-5.395	-5.395	0.000	0.000	0.000	0.000
341	A	352	GLY	0	0.035	0.016	52.943	-0.030	-0.030	0.000	0.000	0.000	0.000
342	A	353	ASN	0	-0.119	-0.058	53.355	0.050	0.050	0.000	0.000	0.000	0.000
343	A	354	VAL	0	0.043	0.017	51.226	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	355	MET	0	-0.009	0.004	54.649	0.033	0.033	0.000	0.000	0.000	0.000
345	A	356	VAL	0	-0.007	-0.014	55.660	0.017	0.017	0.000	0.000	0.000	0.000
346	A	357	ILE	0	-0.005	-0.006	58.155	-0.073	-0.073	0.000	0.000	0.000	0.000
347	A	358	GLY	0	-0.030	-0.018	60.094	-0.112	-0.112	0.000	0.000	0.000	0.000
348	A	359	ARG	1	0.923	0.979	57.900	-5.118	-5.118	0.000	0.000	0.000	0.000
349	A	360	GLU	-1	-0.898	-0.943	58.997	5.017	5.017	0.000	0.000	0.000	0.000
350	A	361	SER	0	0.018	-0.027	57.143	0.085	0.085	0.000	0.000	0.000	0.000
351	A	362	ALA	0	-0.011	-0.003	59.225	-0.076	-0.076	0.000	0.000	0.000	0.000
352	A	363	ASN	0	-0.051	-0.033	58.795	-0.153	-0.153	0.000	0.000	0.000	0.000
353	A	364	ASP	-1	-0.826	-0.904	56.193	5.573	5.573	0.000	0.000	0.000	0.000
354	A	365	SER	0	-0.019	-0.004	58.126	0.046	0.046	0.000	0.000	0.000	0.000
355	A	366	LEU	0	0.022	0.004	57.378	-0.075	-0.075	0.000	0.000	0.000	0.000
356	A	367	PHE	0	-0.064	-0.030	61.264	-0.067	-0.067	0.000	0.000	0.000	0.000
357	A	368	ASN	0	-0.039	-0.008	63.581	-0.100	-0.100	0.000	0.000	0.000	0.000
358	A	379	VAL	0	0.039	0.028	71.227	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	380	TYR	0	-0.019	-0.015	69.800	0.031	0.031	0.000	0.000	0.000	0.000
360	A	381	ASN	0	0.015	-0.001	73.469	-0.044	-0.044	0.000	0.000	0.000	0.000
361	A	382	GLN	0	0.094	0.028	75.090	0.068	0.068	0.000	0.000	0.000	0.000
362	A	383	LYS	1	0.902	0.945	76.624	-4.006	-4.006	0.000	0.000	0.000	0.000
363	A	384	ASP	-1	-0.849	-0.922	72.983	4.175	4.175	0.000	0.000	0.000	0.000
364	A	385	ALA	0	0.025	0.013	72.008	0.047	0.047	0.000	0.000	0.000	0.000
365	A	386	ALA	0	0.003	0.001	72.679	0.032	0.032	0.000	0.000	0.000	0.000
366	A	387	GLY	0	-0.029	-0.014	73.848	0.004	0.004	0.000	0.000	0.000	0.000
367	A	388	PHE	0	0.048	0.018	64.543	0.019	0.019	0.000	0.000	0.000	0.000
368	A	389	ILE	0	0.029	0.012	69.213	0.050	0.050	0.000	0.000	0.000	0.000
369	A	390	LYS	1	0.933	0.969	70.875	-4.072	-4.072	0.000	0.000	0.000	0.000
370	A	391	LEU	0	0.014	-0.017	68.563	-0.012	-0.012	0.000	0.000	0.000	0.000
371	A	392	ASN	0	-0.020	0.014	65.379	0.094	0.094	0.000	0.000	0.000	0.000
372	A	393	ALA	0	-0.001	-0.005	67.147	0.042	0.042	0.000	0.000	0.000	0.000
373	A	394	LEU	0	0.027	0.016	69.440	-0.031	-0.031	0.000	0.000	0.000	0.000
374	A	395	ARG	1	0.998	1.003	61.793	-4.916	-4.916	0.000	0.000	0.000	0.000
375	A	396	PHE	0	0.004	0.002	64.560	0.002	0.002	0.000	0.000	0.000	0.000
376	A	397	ILE	0	0.009	0.014	69.278	-0.043	-0.043	0.000	0.000	0.000	0.000
377	A	398	ILE	0	-0.030	-0.019	69.274	-0.050	-0.050	0.000	0.000	0.000	0.000
378	A	399	ALA	0	0.002	0.001	67.673	-0.021	-0.021	0.000	0.000	0.000	0.000
379	A	400	GLY	0	0.019	0.002	69.673	-0.019	-0.019	0.000	0.000	0.000	0.000
380	A	401	LYS	1	0.908	0.944	72.690	-4.087	-4.087	0.000	0.000	0.000	0.000
381	A	402	ASN	0	-0.032	-0.006	69.524	-0.081	-0.081	0.000	0.000	0.000	0.000
382	A	403	GLY	0	0.017	0.012	71.465	0.032	0.032	0.000	0.000	0.000	0.000
383	A	404	ARG	1	0.921	0.964	64.122	-4.631	-4.631	0.000	0.000	0.000	0.000
384	A	405	LYS	1	0.933	0.977	69.100	-4.007	-4.007	0.000	0.000	0.000	0.000
385	A	406	PHE	0	0.041	0.034	64.289	0.009	0.009	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)