FMO DATABASE

FMODB ID: 1NN5Z

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	OptHSide
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	-6231958.218994
FMO2-HF: Nuclear repulsion	6081050.358499
FMO2-HF: Total energy	-150907.860496
FMO2-MP2: Total energy	-151350.746479

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.
3.201	1.664	19.253	-8.199	-9.517	0.094

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 : -0.894 / q_NPA : -0.954

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	0.809	0.902	1.888	-116.031	-118.081	19.255	-8.168	-9.038	0.094
4	A	7	LYS	1	0.841	0.928	5.462	-26.982	-26.982	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.024	0.021	8.668	-1.165	-1.165	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.004	0.016	11.041	-1.522	-1.522	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.031	-0.018	14.837	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.006	0.002	16.524	-0.826	-0.826	0.000	0.000	0.000	0.000
9	A	12	TYR	0	-0.024	-0.031	19.794	-0.096	-0.096	0.000	0.000	0.000	0.000
10	A	13	SER	0	0.074	0.042	21.527	-0.280	-0.280	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.050	0.033	23.755	-0.499	-0.499	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.008	0.014	25.229	-0.290	-0.290	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.006	0.003	24.293	0.509	0.509	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.842	-0.938	22.876	13.206	13.206	0.000	0.000	0.000	0.000
15	A	18	THR	0	0.056	0.015	20.085	0.724	0.724	0.000	0.000	0.000	0.000
16	A	19	SER	0	-0.048	-0.030	19.259	0.769	0.769	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.011	-0.001	19.103	0.646	0.646	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.008	0.004	15.240	0.880	0.880	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.005	-0.001	14.811	1.497	1.497	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.840	0.908	14.139	-17.536	-17.536	0.000	0.000	0.000	0.000
21	A	24	TRP	0	0.001	-0.001	10.893	1.502	1.502	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.004	-0.002	10.404	2.097	2.097	0.000	0.000	0.000	0.000
23	A	26	GLN	0	0.007	-0.003	9.022	2.890	2.890	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.880	-0.935	9.523	26.790	26.790	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.851	-0.911	9.201	26.131	26.131	0.000	0.000	0.000	0.000
26	A	29	TYR	0	-0.051	-0.058	4.210	2.029	2.245	-0.001	-0.015	-0.200	0.000
27	A	30	ASN	0	-0.075	-0.017	4.192	9.529	9.711	0.000	-0.015	-0.166	0.000
28	A	31	CYS	0	-0.073	-0.021	5.412	4.937	5.052	-0.001	-0.001	-0.113	0.000
29	A	32	GLU	-1	-0.770	-0.867	7.112	18.933	18.933	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.008	-0.011	10.452	0.443	0.443	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.014	-0.005	12.747	-1.308	-1.308	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.013	-0.003	15.603	0.037	0.037	0.000	0.000	0.000	0.000
33	A	36	PHE	0	0.009	-0.003	18.706	-0.529	-0.529	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.014	-0.019	21.335	0.074	0.074	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.015	-0.013	24.755	-0.175	-0.175	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.786	-0.881	27.600	9.370	9.370	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.023	-0.033	29.934	-0.095	-0.095	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.036	-0.016	32.818	-0.242	-0.242	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.036	0.008	29.749	-0.352	-0.352	0.000	0.000	0.000	0.000
40	A	43	GLY	0	-0.018	0.000	34.395	-0.148	-0.148	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.941	-0.970	30.854	10.457	10.457	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.934	-0.973	33.627	9.120	9.120	0.000	0.000	0.000	0.000
43	A	46	LEU	0	0.026	0.000	29.570	0.340	0.340	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.792	-0.878	29.154	11.081	11.081	0.000	0.000	0.000	0.000
45	A	48	PRO	0	0.001	-0.008	29.227	0.352	0.352	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.049	0.041	25.530	0.339	0.339	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.849	0.900	24.789	-10.951	-10.951	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.888	0.932	24.869	-10.000	-10.000	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.877	0.939	24.070	-12.540	-12.540	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.031	0.011	20.899	0.493	0.493	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.010	-0.005	20.873	0.650	0.650	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.119	-0.052	22.402	0.226	0.226	0.000	0.000	0.000	0.000
53	A	56	LEU	0	0.004	-0.005	19.417	0.137	0.137	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.004	-0.003	17.998	1.166	1.166	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.073	-0.013	16.027	1.065	1.065	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.880	0.933	14.789	-22.004	-22.004	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.757	-0.898	19.166	12.520	12.520	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.912	-0.955	19.035	16.396	16.396	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.068	-0.042	15.165	0.110	0.110	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.012	0.010	18.636	0.398	0.398	0.000	0.000	0.000	0.000
61	A	64	PHE	0	-0.037	-0.014	19.106	-0.840	-0.840	0.000	0.000	0.000	0.000
62	A	65	ILE	0	0.009	0.002	23.088	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.925	0.961	24.155	-12.817	-12.817	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.778	-0.857	28.487	9.263	9.263	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.026	-0.016	27.335	0.015	0.015	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.856	0.903	32.088	-9.128	-9.128	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.797	-0.892	35.393	7.983	7.983	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.813	-0.893	30.399	10.381	10.381	0.000	0.000	0.000	0.000
69	A	72	PHE	0	0.013	0.011	32.743	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.025	0.006	34.048	-0.088	-0.088	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.811	0.897	36.294	-8.686	-8.686	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.834	-0.907	33.676	8.680	8.680	0.000	0.000	0.000	0.000
73	A	76	TYR	0	-0.042	-0.041	28.980	0.325	0.325	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.008	0.003	34.520	-0.159	-0.159	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.013	-0.025	37.463	-0.172	-0.172	0.000	0.000	0.000	0.000
76	A	79	PRO	0	0.015	0.009	36.636	-0.148	-0.148	0.000	0.000	0.000	0.000
77	A	80	MET	0	0.027	0.032	36.549	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	81	PHE	0	-0.002	-0.023	38.519	-0.174	-0.174	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.782	0.876	39.989	-7.742	-7.742	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.000	0.000	41.004	-0.186	-0.186	0.000	0.000	0.000	0.000
81	A	84	ASN	0	-0.103	-0.065	42.957	-0.089	-0.089	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.015	-0.013	39.083	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.011	-0.004	41.114	0.024	0.024	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.040	-0.045	35.247	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.816	-0.917	39.117	7.783	7.783	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.031	-0.005	42.030	-0.120	-0.120	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.892	-0.944	43.198	6.556	6.556	0.000	0.000	0.000	0.000
88	A	91	TYR	0	0.014	0.013	34.819	0.097	0.097	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.028	0.003	39.966	0.056	0.056	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.033	-0.025	34.604	0.134	0.134	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.065	0.030	34.777	0.194	0.194	0.000	0.000	0.000	0.000
92	A	95	THR	0	-0.036	-0.029	29.926	0.088	0.088	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.031	-0.034	30.136	0.379	0.379	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.008	0.007	30.148	0.281	0.281	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.018	0.012	30.618	0.134	0.134	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.743	0.851	25.619	-10.784	-10.784	0.000	0.000	0.000	0.000
97	A	100	PRO	0	0.007	0.011	25.311	0.507	0.507	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.036	0.030	25.507	0.350	0.350	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.012	0.003	23.151	0.357	0.357	0.000	0.000	0.000	0.000
100	A	103	ALA	0	0.021	0.005	21.085	0.526	0.526	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.863	0.941	20.668	-10.562	-10.562	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.024	-0.026	22.202	0.220	0.220	0.000	0.000	0.000	0.000
103	A	106	GLN	0	-0.039	-0.015	16.813	-0.521	-0.521	0.000	0.000	0.000	0.000
104	A	107	ALA	0	0.023	0.012	17.531	0.897	0.897	0.000	0.000	0.000	0.000
105	A	108	GLN	0	0.003	-0.006	18.155	0.318	0.318	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.008	0.007	18.083	0.004	0.004	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.022	0.013	14.309	0.470	0.470	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.011	0.010	14.839	0.696	0.696	0.000	0.000	0.000	0.000
109	A	112	GLN	0	-0.084	-0.038	16.801	0.118	0.118	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.080	-0.063	15.474	0.414	0.414	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.008	0.005	13.370	0.688	0.688	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.080	-0.025	10.825	1.863	1.863	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.765	-0.882	6.001	38.751	38.751	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.020	-0.001	8.076	0.210	0.210	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.021	0.002	10.120	-1.213	-1.213	0.000	0.000	0.000	0.000
116	A	119	SER	0	-0.030	-0.028	12.513	0.886	0.886	0.000	0.000	0.000	0.000
117	A	120	HIS	0	-0.008	-0.019	14.518	-1.271	-1.271	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.055	0.013	17.589	0.514	0.514	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.042	-0.006	20.068	-0.707	-0.707	0.000	0.000	0.000	0.000
120	A	123	THR	0	0.036	0.007	20.941	0.525	0.525	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.080	0.032	20.597	0.118	0.118	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.893	0.938	21.395	-11.322	-11.322	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.073	0.055	24.473	-0.501	-0.501	0.000	0.000	0.000	0.000
124	A	127	ASN	0	0.057	0.004	25.060	0.353	0.353	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.788	-0.896	24.681	11.459	11.459	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.009	0.017	19.741	0.878	0.878	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.031	0.013	20.362	0.439	0.439	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.820	0.903	22.099	-10.280	-10.280	0.000	0.000	0.000	0.000
129	A	132	PHE	0	-0.014	-0.008	19.650	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.725	-0.825	16.441	16.956	16.956	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.000	0.009	18.475	0.242	0.242	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.006	0.002	21.080	-0.104	-0.104	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.035	-0.049	15.990	0.106	0.106	0.000	0.000	0.000	0.000
134	A	137	LEU	0	0.012	0.011	14.323	0.121	0.121	0.000	0.000	0.000	0.000
135	A	138	ALA	0	-0.037	0.000	17.916	-0.291	-0.291	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.069	-0.042	20.304	-0.394	-0.394	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.000	-0.016	15.343	0.019	0.019	0.000	0.000	0.000	0.000
138	A	141	PRO	0	-0.002	0.003	15.299	0.810	0.810	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.916	-0.952	11.918	18.102	18.102	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.087	-0.024	10.480	1.629	1.629	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.888	0.958	6.111	-31.397	-31.397	0.000	0.000	0.000	0.000
142	A	145	ILE	0	0.002	-0.015	8.877	-0.489	-0.489	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.032	-0.009	7.828	0.589	0.589	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.031	0.031	11.395	-1.351	-1.351	0.000	0.000	0.000	0.000
145	A	148	PRO	0	0.049	0.029	13.817	-0.277	-0.277	0.000	0.000	0.000	0.000
146	A	149	TRP	0	-0.024	-0.016	14.692	-0.413	-0.413	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.714	0.810	14.989	-17.591	-17.591	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.834	-0.888	10.163	26.722	26.722	0.000	0.000	0.000	0.000
149	A	152	TRP	0	0.024	0.018	14.110	0.397	0.397	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.838	-0.921	15.089	14.838	14.838	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.048	-0.017	17.725	-1.036	-1.036	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.007	-0.009	19.221	-0.431	-0.431	0.000	0.000	0.000	0.000
153	A	156	SER	0	-0.029	-0.020	22.502	-0.499	-0.499	0.000	0.000	0.000	0.000
154	A	157	ARG	1	1.004	1.003	24.646	-11.115	-11.115	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.811	-0.905	26.832	11.114	11.114	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.805	0.876	20.727	-14.600	-14.600	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.009	0.025	21.412	0.562	0.562	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.024	-0.020	23.377	0.251	0.251	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.004	0.008	24.269	0.060	0.060	0.000	0.000	0.000	0.000
160	A	163	TYR	0	-0.032	-0.039	14.380	-0.275	-0.275	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.004	-0.003	20.897	0.392	0.392	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.047	-0.039	22.651	-0.257	-0.257	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.874	0.963	16.540	-18.854	-18.854	0.000	0.000	0.000	0.000
164	A	167	HIS	0	-0.046	-0.012	15.060	-0.609	-0.609	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.083	-0.031	20.010	-0.374	-0.374	0.000	0.000	0.000	0.000
166	A	177	LYS	1	0.944	0.965	32.975	-9.429	-9.429	0.000	0.000	0.000	0.000
167	A	178	SER	0	-0.010	-0.021	37.918	-0.159	-0.159	0.000	0.000	0.000	0.000
168	A	179	PRO	0	-0.005	0.004	36.773	0.336	0.336	0.000	0.000	0.000	0.000
169	A	180	TYR	0	-0.022	-0.036	36.689	0.171	0.171	0.000	0.000	0.000	0.000
170	A	181	SER	0	-0.038	-0.012	31.780	0.335	0.335	0.000	0.000	0.000	0.000
171	A	182	MET	0	-0.026	-0.016	33.075	-0.220	-0.220	0.000	0.000	0.000	0.000
172	A	183	ASP	-1	-0.791	-0.859	30.612	10.603	10.603	0.000	0.000	0.000	0.000
173	A	184	ALA	0	0.041	0.024	32.846	-0.330	-0.330	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.009	-0.018	32.937	0.118	0.118	0.000	0.000	0.000	0.000
175	A	186	LEU	0	0.015	0.015	35.104	-0.215	-0.215	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.069	-0.010	36.875	-0.281	-0.281	0.000	0.000	0.000	0.000
177	A	188	HIS	0	-0.023	-0.020	33.992	-0.339	-0.339	0.000	0.000	0.000	0.000
178	A	189	ILE	0	0.041	0.031	37.103	0.228	0.228	0.000	0.000	0.000	0.000
179	A	190	SER	0	-0.038	-0.014	34.612	-0.290	-0.290	0.000	0.000	0.000	0.000
180	A	191	TYR	0	0.007	-0.036	36.479	0.172	0.172	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.727	-0.849	33.179	9.222	9.222	0.000	0.000	0.000	0.000
182	A	193	GLY	0	0.045	0.025	36.245	0.132	0.132	0.000	0.000	0.000	0.000
183	A	194	LEU	0	-0.015	-0.034	36.913	-0.211	-0.211	0.000	0.000	0.000	0.000
184	A	195	VAL	0	0.055	0.023	39.791	0.009	0.009	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.035	-0.008	39.507	-0.107	-0.107	0.000	0.000	0.000	0.000
186	A	197	GLU	-1	-0.946	-0.971	36.606	8.705	8.705	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.855	-0.921	40.062	6.871	6.871	0.000	0.000	0.000	0.000
188	A	199	PRO	0	-0.026	-0.025	42.112	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	200	ALA	0	-0.068	-0.028	44.344	-0.131	-0.131	0.000	0.000	0.000	0.000
190	A	201	HIS	0	-0.074	-0.028	46.185	-0.243	-0.243	0.000	0.000	0.000	0.000
191	A	202	ALA	0	0.000	0.001	46.833	0.109	0.109	0.000	0.000	0.000	0.000
192	A	203	PRO	0	0.044	0.028	45.108	0.051	0.051	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-0.853	-0.884	44.284	7.026	7.026	0.000	0.000	0.000	0.000
194	A	205	GLU	-1	-0.823	-0.923	46.966	6.536	6.536	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.902	-0.954	45.876	7.054	7.054	0.000	0.000	0.000	0.000
196	A	207	MET	0	0.005	0.028	41.828	0.205	0.205	0.000	0.000	0.000	0.000
197	A	208	TRP	0	-0.055	-0.034	42.859	0.254	0.254	0.000	0.000	0.000	0.000
198	A	209	ARG	1	0.817	0.889	41.160	-7.563	-7.563	0.000	0.000	0.000	0.000
199	A	210	TRP	0	-0.046	-0.004	41.032	-0.037	-0.037	0.000	0.000	0.000	0.000
200	A	211	SER	0	-0.047	-0.052	44.284	-0.176	-0.176	0.000	0.000	0.000	0.000
201	A	212	LYS	1	0.883	0.936	47.551	-5.932	-5.932	0.000	0.000	0.000	0.000
202	A	213	SER	0	0.030	-0.007	50.741	0.007	0.007	0.000	0.000	0.000	0.000
203	A	214	PRO	0	0.013	-0.021	52.101	-0.083	-0.083	0.000	0.000	0.000	0.000
204	A	215	LYS	1	0.932	0.959	55.128	-5.791	-5.791	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.852	-0.881	54.280	5.829	5.829	0.000	0.000	0.000	0.000
206	A	217	ALA	0	-0.041	0.011	54.923	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	218	PRO	0	0.005	0.012	56.441	-0.097	-0.097	0.000	0.000	0.000	0.000
208	A	219	ASN	0	-0.041	-0.015	59.607	0.047	0.047	0.000	0.000	0.000	0.000
209	A	220	GLU	-1	-0.891	-0.949	62.248	5.068	5.068	0.000	0.000	0.000	0.000
210	A	221	SER	0	-0.041	-0.045	60.607	0.090	0.090	0.000	0.000	0.000	0.000
211	A	222	GLU	-1	-0.823	-0.880	56.664	5.702	5.702	0.000	0.000	0.000	0.000
212	A	223	ILE	0	-0.011	-0.002	58.817	0.054	0.054	0.000	0.000	0.000	0.000
213	A	224	ILE	0	-0.023	-0.003	53.103	0.043	0.043	0.000	0.000	0.000	0.000
214	A	225	GLU	-1	-0.821	-0.914	56.705	5.258	5.258	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.008	0.001	50.548	0.092	0.092	0.000	0.000	0.000	0.000
216	A	227	ASP	-1	-0.796	-0.876	52.738	5.708	5.708	0.000	0.000	0.000	0.000
217	A	228	PHE	0	0.011	-0.024	47.809	0.155	0.155	0.000	0.000	0.000	0.000
218	A	229	GLN	0	-0.011	-0.019	48.608	-0.229	-0.229	0.000	0.000	0.000	0.000
219	A	230	LYS	1	0.883	0.938	46.624	-6.163	-6.163	0.000	0.000	0.000	0.000
220	A	231	GLY	0	0.016	0.015	46.203	0.134	0.134	0.000	0.000	0.000	0.000
221	A	232	ASP	-1	-0.797	-0.862	42.654	7.453	7.453	0.000	0.000	0.000	0.000
222	A	233	LEU	0	-0.040	-0.016	45.684	-0.161	-0.161	0.000	0.000	0.000	0.000
223	A	234	VAL	0	-0.014	-0.019	46.167	0.115	0.115	0.000	0.000	0.000	0.000
224	A	235	ALA	0	-0.037	-0.037	48.521	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	236	ILE	0	0.009	0.019	48.288	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	237	ASN	0	0.041	0.015	52.655	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	238	GLY	0	-0.023	-0.005	55.769	-0.057	-0.057	0.000	0.000	0.000	0.000
228	A	239	GLU	-1	-0.939	-0.966	52.015	6.217	6.217	0.000	0.000	0.000	0.000
229	A	240	LYS	1	0.870	0.937	50.367	-5.924	-5.924	0.000	0.000	0.000	0.000
230	A	241	LEU	0	-0.003	0.012	46.736	0.051	0.051	0.000	0.000	0.000	0.000
231	A	242	SER	0	-0.005	-0.014	41.535	-0.047	-0.047	0.000	0.000	0.000	0.000
232	A	243	PRO	0	0.051	0.012	40.000	-0.083	-0.083	0.000	0.000	0.000	0.000
233	A	244	ALA	0	0.047	0.014	38.851	-0.057	-0.057	0.000	0.000	0.000	0.000
234	A	245	GLY	0	0.009	0.022	40.805	-0.072	-0.072	0.000	0.000	0.000	0.000
235	A	246	LEU	0	-0.048	-0.016	44.267	-0.138	-0.138	0.000	0.000	0.000	0.000
236	A	247	LEU	0	0.013	0.001	39.694	-0.132	-0.132	0.000	0.000	0.000	0.000
237	A	248	THR	0	-0.017	-0.029	42.294	0.012	0.012	0.000	0.000	0.000	0.000
238	A	249	LYS	1	0.922	0.966	44.133	-6.489	-6.489	0.000	0.000	0.000	0.000
239	A	250	LEU	0	0.006	-0.002	46.314	-0.127	-0.127	0.000	0.000	0.000	0.000
240	A	251	ASN	0	0.025	0.001	41.642	-0.170	-0.170	0.000	0.000	0.000	0.000
241	A	252	GLU	-1	-0.849	-0.907	45.997	6.642	6.642	0.000	0.000	0.000	0.000
242	A	253	LEU	0	-0.033	-0.013	48.483	-0.134	-0.134	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.028	-0.003	48.869	-0.118	-0.118	0.000	0.000	0.000	0.000
244	A	255	CYS	0	-0.032	-0.016	46.386	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	256	LYS	1	0.803	0.896	49.023	-5.853	-5.853	0.000	0.000	0.000	0.000
246	A	257	HIS	0	-0.030	-0.048	52.511	-0.122	-0.122	0.000	0.000	0.000	0.000
247	A	258	GLY	0	0.023	0.015	51.032	-0.085	-0.085	0.000	0.000	0.000	0.000
248	A	259	ILE	0	-0.065	-0.040	49.149	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	260	GLY	0	0.034	0.007	46.588	0.114	0.114	0.000	0.000	0.000	0.000
250	A	261	ARG	1	0.745	0.876	45.233	-6.483	-6.483	0.000	0.000	0.000	0.000
251	A	262	LEU	0	-0.017	0.004	42.040	-0.097	-0.097	0.000	0.000	0.000	0.000
252	A	263	ASP	-1	-0.779	-0.871	43.805	7.228	7.228	0.000	0.000	0.000	0.000
253	A	264	ILE	0	0.017	0.021	39.799	-0.126	-0.126	0.000	0.000	0.000	0.000
254	A	265	VAL	0	0.009	0.001	40.145	0.156	0.156	0.000	0.000	0.000	0.000
255	A	266	GLU	-1	-0.758	-0.809	34.572	8.728	8.728	0.000	0.000	0.000	0.000
256	A	267	ASN	0	-0.077	-0.062	36.094	0.117	0.117	0.000	0.000	0.000	0.000
257	A	268	ARG	1	0.742	0.855	30.900	-9.285	-9.285	0.000	0.000	0.000	0.000
258	A	269	TYR	0	-0.020	-0.014	25.952	-0.197	-0.197	0.000	0.000	0.000	0.000
259	A	270	VAL	0	-0.013	-0.009	24.758	0.053	0.053	0.000	0.000	0.000	0.000
260	A	271	GLY	0	-0.020	-0.003	28.065	0.049	0.049	0.000	0.000	0.000	0.000
261	A	272	MET	0	-0.011	-0.021	30.342	-0.156	-0.156	0.000	0.000	0.000	0.000
262	A	273	LYS	1	0.887	0.928	34.098	-7.585	-7.585	0.000	0.000	0.000	0.000
263	A	274	SER	0	-0.021	-0.014	34.340	0.114	0.114	0.000	0.000	0.000	0.000
264	A	275	ARG	1	0.744	0.841	36.455	-7.367	-7.367	0.000	0.000	0.000	0.000
265	A	276	GLY	0	0.033	0.028	38.110	0.182	0.182	0.000	0.000	0.000	0.000
266	A	277	CYS	0	-0.051	-0.003	38.974	-0.291	-0.291	0.000	0.000	0.000	0.000
267	A	278	TYR	0	-0.049	-0.066	35.954	0.309	0.309	0.000	0.000	0.000	0.000
268	A	279	GLU	-1	-0.734	-0.821	40.910	7.124	7.124	0.000	0.000	0.000	0.000
269	A	280	THR	0	-0.017	-0.017	40.947	0.239	0.239	0.000	0.000	0.000	0.000
270	A	281	PRO	0	0.007	0.031	42.970	-0.156	-0.156	0.000	0.000	0.000	0.000
271	A	282	GLY	0	0.058	0.022	44.756	-0.152	-0.152	0.000	0.000	0.000	0.000
272	A	283	GLY	0	0.023	-0.003	43.067	-0.084	-0.084	0.000	0.000	0.000	0.000
273	A	284	THR	0	-0.003	-0.024	44.026	-0.080	-0.080	0.000	0.000	0.000	0.000
274	A	285	ILE	0	-0.042	-0.022	46.767	-0.153	-0.153	0.000	0.000	0.000	0.000
275	A	286	LEU	0	-0.011	0.007	43.312	-0.127	-0.127	0.000	0.000	0.000	0.000
276	A	287	LEU	0	0.024	0.023	44.896	-0.097	-0.097	0.000	0.000	0.000	0.000
277	A	288	LYS	1	0.873	0.936	47.281	-5.949	-5.949	0.000	0.000	0.000	0.000
278	A	289	ALA	0	0.027	0.009	50.463	-0.126	-0.126	0.000	0.000	0.000	0.000
279	A	290	HIS	1	0.849	0.935	46.862	-6.748	-6.748	0.000	0.000	0.000	0.000
280	A	291	ARG	1	0.845	0.893	47.708	-6.409	-6.409	0.000	0.000	0.000	0.000
281	A	292	ALA	0	-0.028	-0.012	51.447	-0.110	-0.110	0.000	0.000	0.000	0.000
282	A	293	LEU	0	0.025	0.028	50.200	-0.119	-0.119	0.000	0.000	0.000	0.000
283	A	294	GLU	-1	-0.728	-0.828	48.432	6.375	6.375	0.000	0.000	0.000	0.000
284	A	295	SER	0	-0.128	-0.066	52.955	-0.111	-0.111	0.000	0.000	0.000	0.000
285	A	296	ILE	0	-0.032	-0.013	56.134	-0.105	-0.105	0.000	0.000	0.000	0.000
286	A	297	THR	0	-0.045	-0.027	54.115	-0.036	-0.036	0.000	0.000	0.000	0.000
287	A	298	LEU	0	-0.019	0.003	49.525	0.033	0.033	0.000	0.000	0.000	0.000
288	A	299	ASP	-1	-0.841	-0.929	54.208	5.465	5.465	0.000	0.000	0.000	0.000
289	A	300	ARG	1	0.813	0.890	54.134	-5.172	-5.172	0.000	0.000	0.000	0.000
290	A	301	GLU	-1	-0.798	-0.890	53.891	5.565	5.565	0.000	0.000	0.000	0.000
291	A	302	ALA	0	-0.008	0.011	50.587	0.124	0.124	0.000	0.000	0.000	0.000
292	A	303	ALA	0	0.000	-0.005	49.457	0.153	0.153	0.000	0.000	0.000	0.000
293	A	304	HIS	0	-0.039	-0.035	49.732	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	305	LEU	0	0.035	0.031	46.643	0.089	0.089	0.000	0.000	0.000	0.000
295	A	306	LYS	1	0.789	0.875	44.309	-6.497	-6.497	0.000	0.000	0.000	0.000
296	A	307	ASP	-1	-0.816	-0.887	45.002	6.456	6.456	0.000	0.000	0.000	0.000
297	A	308	GLU	-1	-0.989	-0.984	46.031	6.256	6.256	0.000	0.000	0.000	0.000
298	A	309	LEU	0	-0.060	-0.032	41.723	0.152	0.152	0.000	0.000	0.000	0.000
299	A	310	MET	0	-0.001	0.057	40.950	0.314	0.314	0.000	0.000	0.000	0.000
300	A	311	PRO	0	0.058	0.020	40.177	0.234	0.234	0.000	0.000	0.000	0.000
301	A	312	LYS	1	0.949	0.972	37.035	-7.615	-7.615	0.000	0.000	0.000	0.000
302	A	313	TYR	0	0.003	-0.029	36.195	0.287	0.287	0.000	0.000	0.000	0.000
303	A	314	ALA	0	0.033	0.013	35.662	0.248	0.248	0.000	0.000	0.000	0.000
304	A	315	SER	0	-0.007	-0.014	34.686	0.153	0.153	0.000	0.000	0.000	0.000
305	A	316	LEU	0	-0.031	-0.004	31.279	0.288	0.288	0.000	0.000	0.000	0.000
306	A	317	ILE	0	0.009	0.018	30.678	0.390	0.390	0.000	0.000	0.000	0.000
307	A	318	TYR	0	-0.059	-0.055	30.675	0.473	0.473	0.000	0.000	0.000	0.000
308	A	319	ASN	0	-0.012	-0.015	29.037	0.257	0.257	0.000	0.000	0.000	0.000
309	A	320	GLY	0	0.000	0.009	26.248	0.397	0.397	0.000	0.000	0.000	0.000
310	A	321	TYR	0	-0.007	0.005	25.283	0.363	0.363	0.000	0.000	0.000	0.000
311	A	322	TRP	0	0.028	0.032	28.014	-0.300	-0.300	0.000	0.000	0.000	0.000
312	A	323	PHE	0	0.007	-0.006	25.211	-0.279	-0.279	0.000	0.000	0.000	0.000
313	A	324	SER	0	0.012	0.004	25.836	0.258	0.258	0.000	0.000	0.000	0.000
314	A	325	PRO	0	0.039	0.010	27.635	-0.238	-0.238	0.000	0.000	0.000	0.000
315	A	326	GLU	-1	-0.843	-0.935	29.911	9.403	9.403	0.000	0.000	0.000	0.000
316	A	327	ARG	1	0.864	0.939	30.881	-9.545	-9.545	0.000	0.000	0.000	0.000
317	A	328	MET	0	0.010	0.008	31.179	-0.185	-0.185	0.000	0.000	0.000	0.000
318	A	329	MET	0	-0.048	-0.022	33.920	-0.199	-0.199	0.000	0.000	0.000	0.000
319	A	330	LEU	0	-0.012	-0.014	36.103	-0.221	-0.221	0.000	0.000	0.000	0.000
320	A	331	GLN	0	0.001	0.012	36.079	0.030	0.030	0.000	0.000	0.000	0.000
321	A	332	ALA	0	0.001	0.015	38.079	-0.162	-0.162	0.000	0.000	0.000	0.000
322	A	333	LEU	0	-0.010	0.002	39.893	-0.179	-0.179	0.000	0.000	0.000	0.000
323	A	334	ILE	0	-0.009	-0.010	39.390	-0.188	-0.188	0.000	0.000	0.000	0.000
324	A	335	ASP	-1	-0.796	-0.882	39.966	7.526	7.526	0.000	0.000	0.000	0.000
325	A	336	GLU	-1	-0.938	-0.948	43.032	6.374	6.374	0.000	0.000	0.000	0.000
326	A	337	SER	0	-0.081	-0.060	45.703	-0.183	-0.183	0.000	0.000	0.000	0.000
327	A	338	GLN	0	-0.006	-0.034	44.878	-0.101	-0.101	0.000	0.000	0.000	0.000
328	A	339	ILE	0	0.004	0.018	46.521	-0.054	-0.054	0.000	0.000	0.000	0.000
329	A	340	HIS	0	0.032	0.006	49.276	0.028	0.028	0.000	0.000	0.000	0.000
330	A	341	ALA	0	0.030	0.036	49.413	-0.116	-0.116	0.000	0.000	0.000	0.000
331	A	342	ASN	0	-0.044	-0.034	50.865	0.250	0.250	0.000	0.000	0.000	0.000
332	A	343	GLY	0	0.001	0.008	53.382	-0.140	-0.140	0.000	0.000	0.000	0.000
333	A	344	ARG	1	0.788	0.877	54.499	-5.415	-5.415	0.000	0.000	0.000	0.000
334	A	345	VAL	0	-0.031	-0.008	54.215	-0.096	-0.096	0.000	0.000	0.000	0.000
335	A	346	LYS	1	0.802	0.895	56.491	-5.167	-5.167	0.000	0.000	0.000	0.000
336	A	347	LEU	0	-0.026	-0.028	53.598	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	348	GLU	-1	-0.861	-0.898	57.639	5.088	5.088	0.000	0.000	0.000	0.000
338	A	349	LEU	0	-0.037	-0.017	53.377	0.056	0.056	0.000	0.000	0.000	0.000
339	A	350	TYR	0	0.063	0.001	57.030	-0.076	-0.076	0.000	0.000	0.000	0.000
340	A	351	LYS	1	0.848	0.935	56.384	-5.365	-5.365	0.000	0.000	0.000	0.000
341	A	352	GLY	0	0.031	0.017	53.084	-0.029	-0.029	0.000	0.000	0.000	0.000
342	A	353	ASN	0	-0.111	-0.045	53.494	0.049	0.049	0.000	0.000	0.000	0.000
343	A	354	VAL	0	0.060	0.025	51.329	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	355	MET	0	-0.013	0.010	54.786	0.042	0.042	0.000	0.000	0.000	0.000
345	A	356	VAL	0	-0.002	-0.010	55.731	0.016	0.016	0.000	0.000	0.000	0.000
346	A	357	ILE	0	-0.004	-0.007	58.288	-0.075	-0.075	0.000	0.000	0.000	0.000
347	A	358	GLY	0	-0.019	-0.011	60.224	-0.114	-0.114	0.000	0.000	0.000	0.000
348	A	359	ARG	1	0.926	0.981	57.928	-5.139	-5.139	0.000	0.000	0.000	0.000
349	A	360	GLU	-1	-0.841	-0.913	59.122	5.066	5.066	0.000	0.000	0.000	0.000
350	A	361	SER	0	0.020	-0.034	57.188	0.086	0.086	0.000	0.000	0.000	0.000
351	A	362	ALA	0	-0.016	-0.004	59.326	-0.080	-0.080	0.000	0.000	0.000	0.000
352	A	363	ASN	0	-0.044	-0.027	58.563	-0.155	-0.155	0.000	0.000	0.000	0.000
353	A	364	ASP	-1	-0.819	-0.903	56.046	5.631	5.631	0.000	0.000	0.000	0.000
354	A	365	SER	0	-0.008	0.004	58.239	0.048	0.048	0.000	0.000	0.000	0.000
355	A	366	LEU	0	0.005	-0.008	57.378	-0.081	-0.081	0.000	0.000	0.000	0.000
356	A	367	PHE	0	-0.056	-0.027	61.376	-0.069	-0.069	0.000	0.000	0.000	0.000
357	A	368	ASN	0	-0.044	-0.004	63.559	-0.123	-0.123	0.000	0.000	0.000	0.000
358	A	379	VAL	0	0.039	0.024	71.330	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	380	TYR	0	-0.032	-0.018	70.156	0.030	0.030	0.000	0.000	0.000	0.000
360	A	381	ASN	0	0.009	0.008	73.573	-0.051	-0.051	0.000	0.000	0.000	0.000
361	A	382	GLN	0	0.102	0.034	75.196	0.065	0.065	0.000	0.000	0.000	0.000
362	A	383	LYS	1	0.830	0.878	76.729	-4.024	-4.024	0.000	0.000	0.000	0.000
363	A	384	ASP	-1	-0.776	-0.866	73.164	4.179	4.179	0.000	0.000	0.000	0.000
364	A	385	ALA	0	0.035	0.018	72.107	0.049	0.049	0.000	0.000	0.000	0.000
365	A	386	ALA	0	-0.002	-0.001	72.782	0.033	0.033	0.000	0.000	0.000	0.000
366	A	387	GLY	0	-0.022	-0.010	73.945	0.004	0.004	0.000	0.000	0.000	0.000
367	A	388	PHE	0	0.055	0.023	64.694	0.018	0.018	0.000	0.000	0.000	0.000
368	A	389	ILE	0	0.031	0.018	69.312	0.054	0.054	0.000	0.000	0.000	0.000
369	A	390	LYS	1	0.942	0.971	70.973	-4.085	-4.085	0.000	0.000	0.000	0.000
370	A	391	LEU	0	0.003	-0.011	68.694	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	392	ASN	0	-0.039	-0.008	64.961	0.108	0.108	0.000	0.000	0.000	0.000
372	A	393	ALA	0	0.007	0.001	67.243	0.044	0.044	0.000	0.000	0.000	0.000
373	A	394	LEU	0	0.017	0.009	69.481	-0.032	-0.032	0.000	0.000	0.000	0.000
374	A	395	ARG	1	1.001	1.004	62.101	-4.932	-4.932	0.000	0.000	0.000	0.000
375	A	396	PHE	0	0.008	0.002	64.681	0.001	0.001	0.000	0.000	0.000	0.000
376	A	397	ILE	0	0.010	0.015	69.372	-0.044	-0.044	0.000	0.000	0.000	0.000
377	A	398	ILE	0	-0.031	-0.022	69.191	-0.051	-0.051	0.000	0.000	0.000	0.000
378	A	399	ALA	0	0.009	0.005	67.768	-0.022	-0.022	0.000	0.000	0.000	0.000
379	A	400	GLY	0	0.017	0.003	69.760	-0.019	-0.019	0.000	0.000	0.000	0.000
380	A	401	LYS	1	0.906	0.941	72.779	-4.108	-4.108	0.000	0.000	0.000	0.000
381	A	402	ASN	0	-0.029	-0.005	69.814	-0.083	-0.083	0.000	0.000	0.000	0.000
382	A	403	GLY	0	0.018	0.014	71.547	0.032	0.032	0.000	0.000	0.000	0.000
383	A	404	ARG	1	0.917	0.963	64.215	-4.654	-4.654	0.000	0.000	0.000	0.000
384	A	405	LYS	1	0.929	0.974	69.191	-4.024	-4.024	0.000	0.000	0.000	0.000
385	A	406	PHE	0	0.045	0.038	64.470	0.012	0.012	0.000	0.000	0.000	0.000

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