FMO DATABASE

FMODB ID: G5581

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6241080.583366
FMO2-HF: Nuclear repulsion	6090172.175587
FMO2-HF: Total energy	-150908.407779
FMO2-MP2: Total energy	-151351.300352

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.
7.365	6.144	17.821	-7.159	-9.442	0.09

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 : -0.891 / q_NPA : -0.953

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	0.767	0.870	2.004	-112.397	-114.096	17.824	-7.128	-8.998	0.090
4	A	7	LYS	1	0.805	0.917	5.406	-27.077	-27.077	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.027	0.020	8.390	-0.768	-0.768	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.006	0.008	10.945	-1.495	-1.495	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.022	0.000	14.784	-0.149	-0.149	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.010	-0.004	16.285	-0.866	-0.866	0.000	0.000	0.000	0.000
9	A	12	TYR	0	-0.015	-0.032	19.605	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	13	SER	0	0.075	0.047	21.432	-0.313	-0.313	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.040	0.029	23.709	-0.532	-0.532	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.025	0.018	25.225	-0.143	-0.143	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.003	0.016	24.121	0.535	0.535	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.798	-0.900	22.780	13.175	13.175	0.000	0.000	0.000	0.000
15	A	18	THR	0	0.035	0.004	20.222	0.732	0.732	0.000	0.000	0.000	0.000
16	A	19	SER	0	-0.019	-0.021	19.222	0.847	0.847	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.014	0.004	18.761	0.674	0.674	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.013	0.005	15.170	0.969	0.969	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.015	-0.004	14.654	1.493	1.493	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.850	0.911	14.139	-17.485	-17.485	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.011	-0.017	10.878	1.485	1.485	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.005	-0.003	10.169	2.198	2.198	0.000	0.000	0.000	0.000
23	A	26	GLN	0	0.013	0.013	8.913	2.909	2.909	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.833	-0.907	9.531	25.905	25.905	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.837	-0.898	9.186	25.655	25.655	0.000	0.000	0.000	0.000
26	A	29	TYR	0	-0.032	-0.038	4.231	1.784	2.003	-0.001	-0.020	-0.197	0.000
27	A	30	ASN	0	-0.061	-0.012	4.421	7.675	7.803	-0.001	-0.009	-0.119	0.000
28	A	31	CYS	0	-0.062	-0.012	5.287	6.074	6.205	-0.001	-0.002	-0.128	0.000
29	A	32	GLU	-1	-0.767	-0.881	6.952	18.382	18.382	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.008	-0.007	10.376	-0.387	-0.387	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.004	0.006	12.402	-1.428	-1.428	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.021	-0.007	15.435	0.139	0.139	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.009	-0.007	18.521	-0.513	-0.513	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.024	-0.028	21.058	0.114	0.114	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.006	-0.011	24.539	-0.165	-0.165	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.782	-0.871	27.611	9.391	9.391	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.016	-0.028	29.653	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.017	-0.021	32.638	-0.271	-0.271	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.033	-0.011	29.858	-0.414	-0.414	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.010	0.012	34.501	-0.168	-0.168	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.943	-0.961	30.492	10.603	10.603	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.845	-0.938	33.874	9.477	9.477	0.000	0.000	0.000	0.000
43	A	46	LEU	0	0.001	-0.009	29.471	0.375	0.375	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.806	-0.874	29.192	11.145	11.145	0.000	0.000	0.000	0.000
45	A	48	PRO	0	-0.043	-0.030	29.405	0.364	0.364	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.042	0.032	25.789	0.349	0.349	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.836	0.892	24.761	-11.034	-11.034	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.877	0.926	24.849	-9.955	-9.955	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.874	0.947	24.157	-12.773	-12.773	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.037	0.020	20.746	0.461	0.461	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.007	-0.002	20.807	0.651	0.651	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.120	-0.065	22.326	0.249	0.249	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.001	0.004	19.238	0.053	0.053	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.007	-0.004	18.295	1.096	1.096	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.064	-0.014	15.843	1.143	1.143	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.836	0.903	15.214	-21.462	-21.462	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.774	-0.899	19.468	12.646	12.646	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.903	-0.947	18.441	17.044	17.044	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.041	-0.027	15.387	0.321	0.321	0.000	0.000	0.000	0.000
60	A	63	ILE	0	0.000	0.009	18.442	0.436	0.436	0.000	0.000	0.000	0.000
61	A	64	PHE	0	-0.011	-0.010	19.060	-0.902	-0.902	0.000	0.000	0.000	0.000
62	A	65	ILE	0	0.027	0.012	22.816	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.903	0.950	23.896	-12.770	-12.770	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.788	-0.862	28.344	9.252	9.252	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.002	-0.006	26.957	0.112	0.112	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.826	0.889	31.649	-9.183	-9.183	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.767	-0.876	35.121	7.944	7.944	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.823	-0.882	30.159	10.502	10.502	0.000	0.000	0.000	0.000
69	A	72	PHE	0	-0.008	-0.007	32.554	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.015	0.006	34.041	-0.090	-0.090	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.816	0.892	35.813	-8.778	-8.778	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.811	-0.892	33.599	8.767	8.767	0.000	0.000	0.000	0.000
73	A	76	TYR	0	-0.043	-0.044	28.866	0.329	0.329	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.010	0.010	34.406	-0.181	-0.181	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.003	-0.008	37.442	-0.177	-0.177	0.000	0.000	0.000	0.000
76	A	79	PRO	0	0.009	0.000	36.547	-0.158	-0.158	0.000	0.000	0.000	0.000
77	A	80	MET	0	0.024	0.032	36.394	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	81	PHE	0	-0.010	-0.032	38.333	-0.170	-0.170	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.797	0.878	39.764	-7.781	-7.781	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.014	0.006	40.546	-0.187	-0.187	0.000	0.000	0.000	0.000
81	A	84	ASN	0	-0.111	-0.059	42.569	-0.095	-0.095	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.016	-0.016	38.851	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.007	-0.002	40.753	0.041	0.041	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.031	-0.031	34.980	-0.069	-0.069	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.843	-0.925	38.678	7.783	7.783	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.018	0.004	41.318	-0.143	-0.143	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.895	-0.944	42.695	6.603	6.603	0.000	0.000	0.000	0.000
88	A	91	TYR	0	0.011	0.013	34.392	0.095	0.095	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.029	0.003	39.356	0.097	0.097	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.021	-0.035	34.374	0.124	0.124	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.036	0.029	34.208	0.260	0.260	0.000	0.000	0.000	0.000
92	A	95	THR	0	-0.030	-0.030	29.693	0.079	0.079	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.043	-0.033	29.803	0.391	0.391	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.005	-0.003	29.694	0.302	0.302	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.009	0.015	30.345	0.112	0.112	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.747	0.852	25.075	-10.929	-10.929	0.000	0.000	0.000	0.000
97	A	100	PRO	0	0.026	0.019	24.997	0.521	0.521	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.020	0.025	25.195	0.375	0.375	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.006	0.007	22.914	0.343	0.343	0.000	0.000	0.000	0.000
100	A	103	ALA	0	0.017	0.008	21.005	0.528	0.528	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.869	0.936	20.781	-10.692	-10.692	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.046	-0.028	22.364	0.191	0.191	0.000	0.000	0.000	0.000
103	A	106	GLN	0	-0.016	-0.014	16.630	-0.597	-0.597	0.000	0.000	0.000	0.000
104	A	107	ALA	0	0.036	0.020	17.487	0.913	0.913	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.002	-0.007	17.972	0.278	0.278	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.013	-0.002	17.779	0.001	0.001	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.015	0.015	13.968	0.544	0.544	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.003	0.003	14.667	0.715	0.715	0.000	0.000	0.000	0.000
109	A	112	GLN	0	-0.081	-0.037	16.632	0.065	0.065	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.067	-0.052	15.255	0.317	0.317	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.001	0.003	13.029	0.798	0.798	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.057	-0.018	10.449	1.992	1.992	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.753	-0.864	5.830	39.958	39.958	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.035	0.011	7.845	-0.303	-0.303	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.024	-0.007	9.952	-1.571	-1.571	0.000	0.000	0.000	0.000
116	A	119	SER	0	-0.033	-0.026	12.467	0.681	0.681	0.000	0.000	0.000	0.000
117	A	120	HIS	0	-0.018	-0.017	14.431	-1.214	-1.214	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.086	0.025	17.308	0.674	0.674	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.042	-0.010	20.058	-0.730	-0.730	0.000	0.000	0.000	0.000
120	A	123	THR	0	0.019	0.000	20.707	0.583	0.583	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.078	0.028	20.196	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.873	0.934	20.978	-11.427	-11.427	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.086	0.056	24.199	-0.526	-0.526	0.000	0.000	0.000	0.000
124	A	127	ASN	0	0.056	0.005	24.535	0.408	0.408	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.760	-0.878	24.665	11.474	11.474	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.004	0.020	19.498	0.889	0.889	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.041	0.020	20.097	0.471	0.471	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.787	0.884	21.891	-10.335	-10.335	0.000	0.000	0.000	0.000
129	A	132	PHE	0	-0.020	-0.006	19.605	-0.122	-0.122	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.730	-0.827	16.167	16.969	16.969	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.002	0.000	18.105	0.301	0.301	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.002	0.000	20.705	-0.146	-0.146	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.044	-0.046	15.808	0.121	0.121	0.000	0.000	0.000	0.000
134	A	137	LEU	0	0.022	0.013	14.354	0.038	0.038	0.000	0.000	0.000	0.000
135	A	138	ALA	0	-0.040	-0.011	17.759	-0.204	-0.204	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.053	-0.037	19.846	-0.564	-0.564	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.010	-0.013	15.133	0.022	0.022	0.000	0.000	0.000	0.000
138	A	141	PRO	0	-0.002	0.002	15.209	0.715	0.715	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.920	-0.958	11.848	18.320	18.320	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.060	-0.009	10.140	1.663	1.663	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.862	0.930	5.691	-31.269	-31.269	0.000	0.000	0.000	0.000
142	A	145	ILE	0	0.004	-0.005	8.364	0.360	0.360	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.044	-0.008	7.898	1.055	1.055	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.038	0.030	11.296	-1.456	-1.456	0.000	0.000	0.000	0.000
145	A	148	PRO	0	0.060	0.035	13.905	-0.193	-0.193	0.000	0.000	0.000	0.000
146	A	149	TRP	0	-0.057	-0.031	14.830	-0.271	-0.271	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.711	0.800	14.863	-17.811	-17.811	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.794	-0.875	9.609	27.303	27.303	0.000	0.000	0.000	0.000
149	A	152	TRP	0	0.017	0.021	13.155	0.886	0.886	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.797	-0.897	14.926	14.803	14.803	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.008	-0.007	17.385	-1.142	-1.142	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.070	-0.026	18.823	-0.613	-0.613	0.000	0.000	0.000	0.000
153	A	156	SER	0	-0.018	-0.044	22.216	-0.456	-0.456	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.911	0.952	24.586	-11.381	-11.381	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.808	-0.888	26.662	11.239	11.239	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.818	0.892	20.710	-14.561	-14.561	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.004	0.017	21.048	0.432	0.432	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.013	-0.002	22.903	0.291	0.291	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.021	0.003	24.231	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	163	TYR	0	-0.038	-0.057	14.184	-0.257	-0.257	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.001	-0.007	20.458	0.489	0.489	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.056	-0.043	22.394	-0.250	-0.250	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.787	0.900	15.970	-19.570	-19.570	0.000	0.000	0.000	0.000
164	A	167	HIS	0	-0.020	-0.003	15.029	-0.328	-0.328	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.091	-0.030	20.087	-0.422	-0.422	0.000	0.000	0.000	0.000
166	A	177	LYS	1	0.913	0.952	32.798	-9.365	-9.365	0.000	0.000	0.000	0.000
167	A	178	SER	0	0.025	0.009	37.912	-0.165	-0.165	0.000	0.000	0.000	0.000
168	A	179	PRO	0	-0.006	0.000	37.006	0.324	0.324	0.000	0.000	0.000	0.000
169	A	180	TYR	0	-0.022	-0.044	36.363	0.231	0.231	0.000	0.000	0.000	0.000
170	A	181	SER	0	-0.050	-0.011	31.366	0.351	0.351	0.000	0.000	0.000	0.000
171	A	182	MET	0	-0.009	-0.016	32.328	-0.308	-0.308	0.000	0.000	0.000	0.000
172	A	183	ASP	-1	-0.788	-0.859	30.423	10.657	10.657	0.000	0.000	0.000	0.000
173	A	184	ALA	0	0.036	0.014	32.388	-0.358	-0.358	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.005	-0.011	32.683	0.101	0.101	0.000	0.000	0.000	0.000
175	A	186	LEU	0	0.015	0.021	34.956	-0.213	-0.213	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.077	-0.012	36.877	-0.270	-0.270	0.000	0.000	0.000	0.000
177	A	188	HIS	0	-0.035	-0.038	33.709	-0.353	-0.353	0.000	0.000	0.000	0.000
178	A	189	ILE	0	0.032	0.030	36.867	0.218	0.218	0.000	0.000	0.000	0.000
179	A	190	SER	0	-0.021	-0.011	34.235	-0.284	-0.284	0.000	0.000	0.000	0.000
180	A	191	TYR	0	0.017	-0.028	36.337	0.172	0.172	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.739	-0.840	33.113	9.215	9.215	0.000	0.000	0.000	0.000
182	A	193	GLY	0	0.041	0.018	35.947	0.159	0.159	0.000	0.000	0.000	0.000
183	A	194	LEU	0	-0.025	-0.034	36.656	-0.208	-0.208	0.000	0.000	0.000	0.000
184	A	195	VAL	0	0.019	0.009	39.688	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.028	-0.001	39.183	-0.126	-0.126	0.000	0.000	0.000	0.000
186	A	197	GLU	-1	-0.928	-0.958	36.083	8.688	8.688	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.869	-0.926	39.843	6.859	6.859	0.000	0.000	0.000	0.000
188	A	199	PRO	0	-0.028	-0.031	41.999	-0.080	-0.080	0.000	0.000	0.000	0.000
189	A	200	ALA	0	-0.058	-0.022	44.318	-0.130	-0.130	0.000	0.000	0.000	0.000
190	A	201	HIS	0	-0.061	-0.019	45.886	-0.239	-0.239	0.000	0.000	0.000	0.000
191	A	202	ALA	0	0.010	0.008	46.505	0.112	0.112	0.000	0.000	0.000	0.000
192	A	203	PRO	0	0.036	0.020	44.799	0.060	0.060	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-0.837	-0.882	43.794	7.087	7.087	0.000	0.000	0.000	0.000
194	A	205	GLU	-1	-0.837	-0.918	46.598	6.575	6.575	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.887	-0.950	45.371	7.105	7.105	0.000	0.000	0.000	0.000
196	A	207	MET	0	-0.013	0.022	41.572	0.196	0.196	0.000	0.000	0.000	0.000
197	A	208	TRP	0	-0.040	-0.027	42.418	0.257	0.257	0.000	0.000	0.000	0.000
198	A	209	ARG	1	0.768	0.864	41.022	-7.529	-7.529	0.000	0.000	0.000	0.000
199	A	210	TRP	0	-0.038	-0.003	40.578	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	211	SER	0	-0.035	-0.043	44.133	-0.182	-0.182	0.000	0.000	0.000	0.000
201	A	212	LYS	1	0.876	0.936	47.519	-5.937	-5.937	0.000	0.000	0.000	0.000
202	A	213	SER	0	0.033	-0.007	50.693	0.009	0.009	0.000	0.000	0.000	0.000
203	A	214	PRO	0	0.006	-0.023	51.871	-0.081	-0.081	0.000	0.000	0.000	0.000
204	A	215	LYS	1	0.926	0.966	54.923	-5.848	-5.848	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.836	-0.889	54.383	5.809	5.809	0.000	0.000	0.000	0.000
206	A	217	ALA	0	-0.010	0.026	54.814	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	218	PRO	0	0.000	0.007	56.269	-0.093	-0.093	0.000	0.000	0.000	0.000
208	A	219	ASN	0	-0.028	-0.010	59.407	0.049	0.049	0.000	0.000	0.000	0.000
209	A	220	GLU	-1	-0.880	-0.939	62.199	5.090	5.090	0.000	0.000	0.000	0.000
210	A	221	SER	0	-0.046	-0.046	60.650	0.088	0.088	0.000	0.000	0.000	0.000
211	A	222	GLU	-1	-0.823	-0.884	56.675	5.701	5.701	0.000	0.000	0.000	0.000
212	A	223	ILE	0	-0.002	0.002	58.538	0.071	0.071	0.000	0.000	0.000	0.000
213	A	224	ILE	0	-0.018	-0.006	53.256	0.050	0.050	0.000	0.000	0.000	0.000
214	A	225	GLU	-1	-0.813	-0.895	56.768	5.240	5.240	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.017	-0.001	50.707	0.093	0.093	0.000	0.000	0.000	0.000
216	A	227	ASP	-1	-0.776	-0.850	52.680	5.727	5.727	0.000	0.000	0.000	0.000
217	A	228	PHE	0	0.023	-0.016	47.749	0.155	0.155	0.000	0.000	0.000	0.000
218	A	229	GLN	0	-0.015	-0.019	48.464	-0.225	-0.225	0.000	0.000	0.000	0.000
219	A	230	LYS	1	0.882	0.937	46.850	-6.120	-6.120	0.000	0.000	0.000	0.000
220	A	231	GLY	0	0.036	0.025	46.005	0.137	0.137	0.000	0.000	0.000	0.000
221	A	232	ASP	-1	-0.817	-0.869	42.569	7.465	7.465	0.000	0.000	0.000	0.000
222	A	233	LEU	0	-0.031	-0.012	45.532	-0.169	-0.169	0.000	0.000	0.000	0.000
223	A	234	VAL	0	-0.028	-0.033	46.194	0.119	0.119	0.000	0.000	0.000	0.000
224	A	235	ALA	0	-0.040	-0.032	48.581	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	236	ILE	0	0.010	0.014	48.301	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	237	ASN	0	0.027	0.002	52.657	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	238	GLY	0	-0.005	0.007	55.464	-0.091	-0.091	0.000	0.000	0.000	0.000
228	A	239	GLU	-1	-0.919	-0.961	51.347	6.295	6.295	0.000	0.000	0.000	0.000
229	A	240	LYS	1	0.826	0.904	50.213	-5.929	-5.929	0.000	0.000	0.000	0.000
230	A	241	LEU	0	-0.003	0.016	46.244	0.063	0.063	0.000	0.000	0.000	0.000
231	A	242	SER	0	-0.018	-0.027	41.120	-0.074	-0.074	0.000	0.000	0.000	0.000
232	A	243	PRO	0	0.040	0.003	40.106	-0.079	-0.079	0.000	0.000	0.000	0.000
233	A	244	ALA	0	0.037	0.013	38.674	-0.050	-0.050	0.000	0.000	0.000	0.000
234	A	245	GLY	0	0.016	0.026	40.590	-0.051	-0.051	0.000	0.000	0.000	0.000
235	A	246	LEU	0	-0.024	-0.008	44.015	-0.136	-0.136	0.000	0.000	0.000	0.000
236	A	247	LEU	0	0.016	0.005	39.650	-0.131	-0.131	0.000	0.000	0.000	0.000
237	A	248	THR	0	-0.018	-0.029	41.924	0.001	0.001	0.000	0.000	0.000	0.000
238	A	249	LYS	1	0.878	0.934	43.796	-6.550	-6.550	0.000	0.000	0.000	0.000
239	A	250	LEU	0	-0.009	-0.001	46.185	-0.154	-0.154	0.000	0.000	0.000	0.000
240	A	251	ASN	0	0.030	0.007	41.624	-0.165	-0.165	0.000	0.000	0.000	0.000
241	A	252	GLU	-1	-0.845	-0.895	45.868	6.591	6.591	0.000	0.000	0.000	0.000
242	A	253	LEU	0	-0.012	-0.007	48.455	-0.116	-0.116	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.027	0.001	48.665	-0.120	-0.120	0.000	0.000	0.000	0.000
244	A	255	CYS	0	-0.031	-0.023	46.163	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	256	LYS	1	0.796	0.886	48.776	-5.844	-5.844	0.000	0.000	0.000	0.000
246	A	257	HIS	0	-0.014	-0.044	52.397	-0.115	-0.115	0.000	0.000	0.000	0.000
247	A	258	GLY	0	0.034	0.023	50.515	-0.085	-0.085	0.000	0.000	0.000	0.000
248	A	259	ILE	0	-0.071	-0.032	48.839	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	260	GLY	0	0.029	0.006	46.462	0.114	0.114	0.000	0.000	0.000	0.000
250	A	261	ARG	1	0.749	0.867	44.925	-6.468	-6.468	0.000	0.000	0.000	0.000
251	A	262	LEU	0	-0.029	-0.004	41.851	-0.113	-0.113	0.000	0.000	0.000	0.000
252	A	263	ASP	-1	-0.750	-0.865	43.382	7.280	7.280	0.000	0.000	0.000	0.000
253	A	264	ILE	0	-0.007	0.010	39.546	-0.139	-0.139	0.000	0.000	0.000	0.000
254	A	265	VAL	0	0.008	0.002	40.042	0.146	0.146	0.000	0.000	0.000	0.000
255	A	266	GLU	-1	-0.763	-0.813	34.346	8.783	8.783	0.000	0.000	0.000	0.000
256	A	267	ASN	0	-0.057	-0.063	35.715	0.136	0.136	0.000	0.000	0.000	0.000
257	A	268	ARG	1	0.728	0.848	30.737	-9.285	-9.285	0.000	0.000	0.000	0.000
258	A	269	TYR	0	-0.016	-0.006	25.764	-0.156	-0.156	0.000	0.000	0.000	0.000
259	A	270	VAL	0	-0.035	-0.016	24.188	0.191	0.191	0.000	0.000	0.000	0.000
260	A	271	GLY	0	0.007	0.002	27.446	0.046	0.046	0.000	0.000	0.000	0.000
261	A	272	MET	0	-0.025	-0.018	29.945	-0.081	-0.081	0.000	0.000	0.000	0.000
262	A	273	LYS	1	0.905	0.940	33.661	-7.825	-7.825	0.000	0.000	0.000	0.000
263	A	274	SER	0	-0.048	-0.037	33.936	0.161	0.161	0.000	0.000	0.000	0.000
264	A	275	ARG	1	0.749	0.832	36.052	-7.440	-7.440	0.000	0.000	0.000	0.000
265	A	276	GLY	0	0.023	0.030	37.764	0.147	0.147	0.000	0.000	0.000	0.000
266	A	277	CYS	0	-0.047	0.002	38.619	-0.294	-0.294	0.000	0.000	0.000	0.000
267	A	278	TYR	0	-0.066	-0.071	35.648	0.317	0.317	0.000	0.000	0.000	0.000
268	A	279	GLU	-1	-0.685	-0.799	40.609	7.149	7.149	0.000	0.000	0.000	0.000
269	A	280	THR	0	-0.002	-0.009	40.473	0.258	0.258	0.000	0.000	0.000	0.000
270	A	281	PRO	0	0.009	0.031	42.555	-0.151	-0.151	0.000	0.000	0.000	0.000
271	A	282	GLY	0	0.058	0.012	44.627	-0.164	-0.164	0.000	0.000	0.000	0.000
272	A	283	GLY	0	0.023	-0.004	42.820	-0.075	-0.075	0.000	0.000	0.000	0.000
273	A	284	THR	0	-0.018	-0.024	43.743	-0.091	-0.091	0.000	0.000	0.000	0.000
274	A	285	ILE	0	-0.040	-0.018	46.592	-0.148	-0.148	0.000	0.000	0.000	0.000
275	A	286	LEU	0	0.007	0.015	43.086	-0.128	-0.128	0.000	0.000	0.000	0.000
276	A	287	LEU	0	0.026	0.023	44.806	-0.081	-0.081	0.000	0.000	0.000	0.000
277	A	288	LYS	1	0.864	0.931	46.990	-5.972	-5.972	0.000	0.000	0.000	0.000
278	A	289	ALA	0	0.015	0.001	50.121	-0.132	-0.132	0.000	0.000	0.000	0.000
279	A	290	HIS	1	0.853	0.930	46.662	-6.776	-6.776	0.000	0.000	0.000	0.000
280	A	291	ARG	1	0.814	0.866	47.767	-6.435	-6.435	0.000	0.000	0.000	0.000
281	A	292	ALA	0	-0.022	-0.006	51.309	-0.111	-0.111	0.000	0.000	0.000	0.000
282	A	293	LEU	0	0.027	0.028	50.325	-0.116	-0.116	0.000	0.000	0.000	0.000
283	A	294	GLU	-1	-0.728	-0.830	48.319	6.392	6.392	0.000	0.000	0.000	0.000
284	A	295	SER	0	-0.115	-0.065	52.842	-0.112	-0.112	0.000	0.000	0.000	0.000
285	A	296	ILE	0	-0.051	-0.013	56.079	-0.118	-0.118	0.000	0.000	0.000	0.000
286	A	297	THR	0	-0.048	-0.039	53.975	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	298	LEU	0	-0.012	0.010	49.235	0.050	0.050	0.000	0.000	0.000	0.000
288	A	299	ASP	-1	-0.828	-0.922	53.864	5.501	5.501	0.000	0.000	0.000	0.000
289	A	300	ARG	1	0.810	0.896	53.869	-5.195	-5.195	0.000	0.000	0.000	0.000
290	A	301	GLU	-1	-0.794	-0.889	53.407	5.569	5.569	0.000	0.000	0.000	0.000
291	A	302	ALA	0	-0.023	-0.010	50.178	0.131	0.131	0.000	0.000	0.000	0.000
292	A	303	ALA	0	0.002	0.004	49.065	0.152	0.152	0.000	0.000	0.000	0.000
293	A	304	HIS	0	-0.035	-0.028	49.247	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	305	LEU	0	0.047	0.030	46.311	0.101	0.101	0.000	0.000	0.000	0.000
295	A	306	LYS	1	0.796	0.885	44.130	-6.490	-6.490	0.000	0.000	0.000	0.000
296	A	307	ASP	-1	-0.786	-0.870	44.515	6.543	6.543	0.000	0.000	0.000	0.000
297	A	308	GLU	-1	-0.981	-0.997	45.576	6.283	6.283	0.000	0.000	0.000	0.000
298	A	309	LEU	0	-0.052	-0.024	41.244	0.161	0.161	0.000	0.000	0.000	0.000
299	A	310	MET	0	0.000	0.051	40.640	0.315	0.315	0.000	0.000	0.000	0.000
300	A	311	PRO	0	0.034	0.005	40.107	0.229	0.229	0.000	0.000	0.000	0.000
301	A	312	LYS	1	0.942	0.977	36.751	-7.617	-7.617	0.000	0.000	0.000	0.000
302	A	313	TYR	0	0.003	-0.029	36.026	0.298	0.298	0.000	0.000	0.000	0.000
303	A	314	ALA	0	0.039	0.011	35.390	0.268	0.268	0.000	0.000	0.000	0.000
304	A	315	SER	0	-0.027	-0.018	34.493	0.161	0.161	0.000	0.000	0.000	0.000
305	A	316	LEU	0	-0.033	-0.008	31.108	0.284	0.284	0.000	0.000	0.000	0.000
306	A	317	ILE	0	0.010	0.008	30.469	0.378	0.378	0.000	0.000	0.000	0.000
307	A	318	TYR	0	-0.050	-0.037	30.561	0.480	0.480	0.000	0.000	0.000	0.000
308	A	319	ASN	0	0.003	-0.010	28.650	0.246	0.246	0.000	0.000	0.000	0.000
309	A	320	GLY	0	0.018	0.018	26.053	0.405	0.405	0.000	0.000	0.000	0.000
310	A	321	TYR	0	-0.009	0.008	24.745	0.264	0.264	0.000	0.000	0.000	0.000
311	A	322	TRP	0	0.025	0.026	27.787	-0.330	-0.330	0.000	0.000	0.000	0.000
312	A	323	PHE	0	0.000	-0.004	24.964	-0.286	-0.286	0.000	0.000	0.000	0.000
313	A	324	SER	0	0.024	0.010	25.888	0.227	0.227	0.000	0.000	0.000	0.000
314	A	325	PRO	0	0.023	0.009	27.861	-0.248	-0.248	0.000	0.000	0.000	0.000
315	A	326	GLU	-1	-0.850	-0.939	29.580	9.466	9.466	0.000	0.000	0.000	0.000
316	A	327	ARG	1	0.846	0.918	30.857	-9.578	-9.578	0.000	0.000	0.000	0.000
317	A	328	MET	0	0.014	0.003	31.260	-0.216	-0.216	0.000	0.000	0.000	0.000
318	A	329	MET	0	-0.042	-0.024	33.969	-0.194	-0.194	0.000	0.000	0.000	0.000
319	A	330	LEU	0	-0.009	-0.003	36.383	-0.233	-0.233	0.000	0.000	0.000	0.000
320	A	331	GLN	0	-0.003	0.011	36.043	0.038	0.038	0.000	0.000	0.000	0.000
321	A	332	ALA	0	-0.002	0.011	38.069	-0.157	-0.157	0.000	0.000	0.000	0.000
322	A	333	LEU	0	-0.011	0.002	40.026	-0.175	-0.175	0.000	0.000	0.000	0.000
323	A	334	ILE	0	-0.019	-0.013	39.224	-0.178	-0.178	0.000	0.000	0.000	0.000
324	A	335	ASP	-1	-0.788	-0.881	39.902	7.559	7.559	0.000	0.000	0.000	0.000
325	A	336	GLU	-1	-0.917	-0.946	43.020	6.404	6.404	0.000	0.000	0.000	0.000
326	A	337	SER	0	-0.071	-0.054	45.697	-0.188	-0.188	0.000	0.000	0.000	0.000
327	A	338	GLN	0	-0.001	-0.024	44.901	-0.096	-0.096	0.000	0.000	0.000	0.000
328	A	339	ILE	0	-0.006	0.014	46.517	-0.048	-0.048	0.000	0.000	0.000	0.000
329	A	340	HIS	0	0.035	0.008	49.397	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	341	ALA	0	0.023	0.036	49.229	-0.104	-0.104	0.000	0.000	0.000	0.000
331	A	342	ASN	0	-0.059	-0.050	50.621	0.258	0.258	0.000	0.000	0.000	0.000
332	A	343	GLY	0	-0.006	0.004	53.117	-0.141	-0.141	0.000	0.000	0.000	0.000
333	A	344	ARG	1	0.776	0.868	54.537	-5.450	-5.450	0.000	0.000	0.000	0.000
334	A	345	VAL	0	-0.031	-0.004	53.691	-0.080	-0.080	0.000	0.000	0.000	0.000
335	A	346	LYS	1	0.784	0.875	56.407	-5.166	-5.166	0.000	0.000	0.000	0.000
336	A	347	LEU	0	-0.042	-0.032	53.414	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	348	GLU	-1	-0.878	-0.914	57.549	5.093	5.093	0.000	0.000	0.000	0.000
338	A	349	LEU	0	-0.035	-0.005	53.235	0.066	0.066	0.000	0.000	0.000	0.000
339	A	350	TYR	0	0.052	0.001	56.680	-0.086	-0.086	0.000	0.000	0.000	0.000
340	A	351	LYS	1	0.815	0.931	56.429	-5.388	-5.388	0.000	0.000	0.000	0.000
341	A	352	GLY	0	0.020	0.016	52.822	-0.032	-0.032	0.000	0.000	0.000	0.000
342	A	353	ASN	0	-0.100	-0.045	52.911	0.076	0.076	0.000	0.000	0.000	0.000
343	A	354	VAL	0	0.061	0.021	51.192	0.010	0.010	0.000	0.000	0.000	0.000
344	A	355	MET	0	-0.012	0.014	54.631	0.040	0.040	0.000	0.000	0.000	0.000
345	A	356	VAL	0	0.027	-0.010	55.471	0.045	0.045	0.000	0.000	0.000	0.000
346	A	357	ILE	0	0.029	0.017	58.233	-0.068	-0.068	0.000	0.000	0.000	0.000
347	A	358	GLY	0	-0.024	-0.020	60.095	-0.111	-0.111	0.000	0.000	0.000	0.000
348	A	359	ARG	1	0.905	0.961	57.676	-5.156	-5.156	0.000	0.000	0.000	0.000
349	A	360	GLU	-1	-0.835	-0.906	58.673	5.121	5.121	0.000	0.000	0.000	0.000
350	A	361	SER	0	0.038	-0.020	57.006	0.085	0.085	0.000	0.000	0.000	0.000
351	A	362	ALA	0	-0.021	-0.008	59.364	-0.083	-0.083	0.000	0.000	0.000	0.000
352	A	363	ASN	0	-0.047	-0.019	58.121	-0.144	-0.144	0.000	0.000	0.000	0.000
353	A	364	ASP	-1	-0.801	-0.892	55.688	5.656	5.656	0.000	0.000	0.000	0.000
354	A	365	SER	0	-0.011	-0.003	58.203	0.050	0.050	0.000	0.000	0.000	0.000
355	A	366	LEU	0	0.029	0.011	56.818	-0.118	-0.118	0.000	0.000	0.000	0.000
356	A	367	PHE	0	-0.047	-0.012	60.916	-0.079	-0.079	0.000	0.000	0.000	0.000
357	A	368	ASN	0	-0.089	-0.030	63.328	-0.150	-0.150	0.000	0.000	0.000	0.000
358	A	379	VAL	0	0.052	0.031	70.886	0.003	0.003	0.000	0.000	0.000	0.000
359	A	380	TYR	0	-0.044	-0.026	69.910	0.013	0.013	0.000	0.000	0.000	0.000
360	A	381	ASN	0	0.028	0.019	73.471	-0.063	-0.063	0.000	0.000	0.000	0.000
361	A	382	GLN	0	0.100	0.038	75.218	0.060	0.060	0.000	0.000	0.000	0.000
362	A	383	LYS	1	0.809	0.872	76.438	-4.041	-4.041	0.000	0.000	0.000	0.000
363	A	384	ASP	-1	-0.774	-0.864	72.966	4.178	4.178	0.000	0.000	0.000	0.000
364	A	385	ALA	0	0.028	0.014	71.699	0.046	0.046	0.000	0.000	0.000	0.000
365	A	386	ALA	0	0.008	0.002	72.318	0.036	0.036	0.000	0.000	0.000	0.000
366	A	387	GLY	0	-0.014	-0.004	73.693	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	388	PHE	0	0.070	0.025	64.308	0.012	0.012	0.000	0.000	0.000	0.000
368	A	389	ILE	0	0.027	0.019	69.134	0.048	0.048	0.000	0.000	0.000	0.000
369	A	390	LYS	1	0.948	0.978	70.649	-4.095	-4.095	0.000	0.000	0.000	0.000
370	A	391	LEU	0	-0.001	-0.012	68.362	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	392	ASN	0	-0.056	-0.024	64.739	0.105	0.105	0.000	0.000	0.000	0.000
372	A	393	ALA	0	0.012	0.000	67.154	0.039	0.039	0.000	0.000	0.000	0.000
373	A	394	LEU	0	0.004	0.009	69.260	-0.016	-0.016	0.000	0.000	0.000	0.000
374	A	395	ARG	1	1.011	1.000	62.004	-4.936	-4.936	0.000	0.000	0.000	0.000
375	A	396	PHE	0	0.010	0.009	64.296	0.008	0.008	0.000	0.000	0.000	0.000
376	A	397	ILE	0	0.003	0.010	68.943	-0.044	-0.044	0.000	0.000	0.000	0.000
377	A	398	ILE	0	-0.027	-0.020	68.881	-0.053	-0.053	0.000	0.000	0.000	0.000
378	A	399	ALA	0	0.004	0.003	67.364	-0.021	-0.021	0.000	0.000	0.000	0.000
379	A	400	GLY	0	0.019	0.006	69.332	-0.014	-0.014	0.000	0.000	0.000	0.000
380	A	401	LYS	1	0.915	0.945	72.384	-4.136	-4.136	0.000	0.000	0.000	0.000
381	A	402	ASN	0	-0.037	-0.008	69.603	-0.089	-0.089	0.000	0.000	0.000	0.000
382	A	403	GLY	0	0.029	0.010	71.051	0.044	0.044	0.000	0.000	0.000	0.000
383	A	404	ARG	1	0.920	0.972	63.626	-4.688	-4.688	0.000	0.000	0.000	0.000
384	A	405	LYS	1	0.914	0.959	69.056	-4.041	-4.041	0.000	0.000	0.000	0.000
385	A	406	PHE	0	0.043	0.036	64.052	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:4:GLU)